data_15998 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15998 _Entry.Title ; Chemical shifts of the b'-x region of human protein disulfide isomerase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-10-23 _Entry.Accession_date 2008-10-23 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Chemical shifts of the b'-x region of human protein disulfide isomerase.' _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 Lee Byrne . J. . 15998 2 Mark Howard . J. . 15998 3 Richard Williamson . A. . 15998 4 Ateesh Sidhu . . . 15998 5 Robert Freedman . B. . 15998 6 Katrine Wallis . . . 15998 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'University of Oulu, Finland' . 15998 . . 'University of Warwick, UK' . 15998 1 . 'University of Kent, UK' . 15998 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15998 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 123 15998 '15N chemical shifts' 129 15998 '1H chemical shifts' 131 15998 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 2 . . 2009-11-12 2008-10-23 update BMRB 'complete entry citation' 15998 1 . . 2009-07-17 2008-10-23 original author 'original release' 15998 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15998 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19604149 _Citation.Full_citation . _Citation.Title "Mapping of the ligand-binding site on the b' domain of human PDI: interaction with peptide ligands and the x-linker region." _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. J.' _Citation.Journal_name_full 'The Biochemical journal' _Citation.Journal_volume 423 _Citation.Journal_issue 2 _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 209 _Citation.Page_last 217 _Citation.Year 2009 _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 Lee Byrne . J. . 15998 1 2 Ateesh Sidhu . . . 15998 1 3 'A. Katrine' Wallis . . . 15998 1 4 Lloyd Ruddock . W. . 15998 1 5 Robert Freedman . B. . 15998 1 6 Mark Howard . J. . 15998 1 7 Richard Williamson . A. . 15998 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Domain 15998 1 'ligand binding' 15998 1 PDI 15998 1 thioredoxin 15998 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15998 _Assembly.ID 1 _Assembly.Name b'-x _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 16296.7 _Assembly.Enzyme_commission_number 'EC 5.3.4.1' _Assembly.Details 'single polypeptide chain' _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 b'-x 1 $b'-x A . yes native yes yes . . . 15998 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_b'-x _Entity.Sf_category entity _Entity.Sf_framecode b'-x _Entity.Entry_ID 15998 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name b'-x _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 ; KHNQLPLVIEFTEQTAPKIF GGEIKTHILLFLPKSVSDYD GKLSNFKTAAESFKGKILFI FIDSDHTDNQRILEFFGLKK EECPAVRLITLEEEMTKYKP ESEELTAERITEFCHRFLEG KIKPHLMSQELPEDWDKQPV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq k,213 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 140 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment b'-x _Entity.Mutation . _Entity.EC_number 'EC 5.3.4.1' _Entity.Calc_isoelectric_point . _Entity.Formula_weight 16296.7 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 15303 . bb-PDI . . . . . 91.43 228 100.00 100.00 2.32e-85 . . . . 15998 1 2 no BMRB 15974 . "b-b'-x" . . . . . 100.00 236 100.00 100.00 1.35e-95 . . . . 15998 1 3 no PDB 2K18 . "Solution Structure Of Bb' Domains Of Human Protein Disulfide Isomerase" . . . . . 91.43 228 100.00 100.00 2.32e-85 . . . . 15998 1 4 no PDB 3BJ5 . "Alternative Conformations Of The X Region Of Human Protein Disulphide- Isomerase Modulate Exposure Of The Substrate Binding B' " . . . . . 99.29 147 99.28 99.28 3.45e-94 . . . . 15998 1 5 no PDB 3UEM . "Crystal Structure Of Human Pdi Bb'a' Domains" . . . . . 100.00 361 100.00 100.00 1.21e-93 . . . . 15998 1 6 no PDB 4EKZ . "Crystal Structure Of Reduced Hpdi (abb'xa')" . . . . . 100.00 482 100.00 100.00 3.06e-92 . . . . 15998 1 7 no PDB 4EL1 . "Crystal Structure Of Oxidized Hpdi (abb'xa')" . . . . . 100.00 482 100.00 100.00 3.06e-92 . . . . 15998 1 8 no PDB 4JU5 . "Crystal Structure Of The Dimeric Form Of The Bb' Domains Of Human Protein Disulfide Isomerase" . . . . . 98.57 238 100.00 100.00 6.42e-94 . . . . 15998 1 9 no DBJ BAE79726 . "protein disulfide isomerase [Macaca fuscata]" . . . . . 100.00 510 98.57 100.00 3.54e-91 . . . . 15998 1 10 no DBJ BAG37999 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 508 100.00 100.00 2.33e-92 . . . . 15998 1 11 no DBJ BAG59598 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 451 100.00 100.00 9.40e-93 . . . . 15998 1 12 no DBJ BAG60277 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 492 99.29 99.29 6.51e-92 . . . . 15998 1 13 no DBJ BAG62267 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 452 100.00 100.00 7.38e-93 . . . . 15998 1 14 no EMBL CAA28775 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 508 100.00 100.00 6.27e-92 . . . . 15998 1 15 no EMBL CAA30112 . "glutathione-insulin transhydrogenase (216 AA) [Homo sapiens]" . . . . . 55.00 216 100.00 100.00 2.77e-46 . . . . 15998 1 16 no EMBL CAH93050 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 508 99.29 100.00 5.63e-92 . . . . 15998 1 17 no GB AAA61169 . "thyroid hormone binding protein precursor [Homo sapiens]" . . . . . 100.00 508 97.86 97.86 1.36e-89 . . . . 15998 1 18 no GB AAC13652 . "prolyl 4-hydroxylase beta-subunit [Homo sapiens]" . . . . . 100.00 508 100.00 100.00 2.33e-92 . . . . 15998 1 19 no GB AAH10859 . "Prolyl 4-hydroxylase, beta polypeptide [Homo sapiens]" . . . . . 100.00 508 100.00 100.00 2.33e-92 . . . . 15998 1 20 no GB AAH29617 . "Prolyl 4-hydroxylase, beta polypeptide [Homo sapiens]" . . . . . 100.00 508 100.00 100.00 2.33e-92 . . . . 15998 1 21 no GB AAH71892 . "Prolyl 4-hydroxylase, beta polypeptide [Homo sapiens]" . . . . . 100.00 508 100.00 100.00 2.33e-92 . . . . 15998 1 22 no REF NP_000909 . "protein disulfide-isomerase precursor [Homo sapiens]" . . . . . 100.00 508 100.00 100.00 2.33e-92 . . . . 15998 1 23 no REF NP_001126805 . "protein disulfide-isomerase precursor [Pongo abelii]" . . . . . 100.00 508 99.29 100.00 5.63e-92 . . . . 15998 1 24 no REF NP_001233358 . "protein disulfide-isomerase precursor [Pan troglodytes]" . . . . . 100.00 508 99.29 99.29 2.03e-91 . . . . 15998 1 25 no REF XP_002764185 . "PREDICTED: protein disulfide-isomerase isoform X2 [Callithrix jacchus]" . . . . . 100.00 510 97.86 98.57 1.04e-90 . . . . 15998 1 26 no REF XP_003282223 . "PREDICTED: protein disulfide-isomerase isoform X1 [Nomascus leucogenys]" . . . . . 100.00 505 98.57 99.29 5.15e-91 . . . . 15998 1 27 no SP P07237 . "RecName: Full=Protein disulfide-isomerase; Short=PDI; AltName: Full=Cellular thyroid hormone-binding protein; AltName: Full=Pro" . . . . . 100.00 508 100.00 100.00 2.33e-92 . . . . 15998 1 28 no SP Q2HWU2 . "RecName: Full=Protein disulfide-isomerase; Short=PDI; AltName: Full=Prolyl 4-hydroxylase subunit beta; Flags: Precursor" . . . . . 100.00 510 98.57 100.00 3.54e-91 . . . . 15998 1 29 no SP Q5R5B6 . "RecName: Full=Protein disulfide-isomerase; Short=PDI; AltName: Full=Cellular thyroid hormone-binding protein; AltName: Full=Pro" . . . . . 100.00 508 99.29 100.00 5.63e-92 . . . . 15998 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'disulfide bond formation' 15998 1 'disulfide bond isomerisation' 15998 1 'ligand binding' 15998 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 . LYS . 15998 1 2 . HIS . 15998 1 3 . ASN . 15998 1 4 . GLN . 15998 1 5 . LEU . 15998 1 6 . PRO . 15998 1 7 . LEU . 15998 1 8 . VAL . 15998 1 9 . ILE . 15998 1 10 . GLU . 15998 1 11 . PHE . 15998 1 12 . THR . 15998 1 13 . GLU . 15998 1 14 . GLN . 15998 1 15 . THR . 15998 1 16 . ALA . 15998 1 17 . PRO . 15998 1 18 . LYS . 15998 1 19 . ILE . 15998 1 20 . PHE . 15998 1 21 . GLY . 15998 1 22 . GLY . 15998 1 23 . GLU . 15998 1 24 . ILE . 15998 1 25 . LYS . 15998 1 26 . THR . 15998 1 27 . HIS . 15998 1 28 . ILE . 15998 1 29 . LEU . 15998 1 30 . LEU . 15998 1 31 . PHE . 15998 1 32 . LEU . 15998 1 33 . PRO . 15998 1 34 . LYS . 15998 1 35 . SER . 15998 1 36 . VAL . 15998 1 37 . SER . 15998 1 38 . ASP . 15998 1 39 . TYR . 15998 1 40 . ASP . 15998 1 41 . GLY . 15998 1 42 . LYS . 15998 1 43 . LEU . 15998 1 44 . SER . 15998 1 45 . ASN . 15998 1 46 . PHE . 15998 1 47 . LYS . 15998 1 48 . THR . 15998 1 49 . ALA . 15998 1 50 . ALA . 15998 1 51 . GLU . 15998 1 52 . SER . 15998 1 53 . PHE . 15998 1 54 . LYS . 15998 1 55 . GLY . 15998 1 56 . LYS . 15998 1 57 . ILE . 15998 1 58 . LEU . 15998 1 59 . PHE . 15998 1 60 . ILE . 15998 1 61 . PHE . 15998 1 62 . ILE . 15998 1 63 . ASP . 15998 1 64 . SER . 15998 1 65 . ASP . 15998 1 66 . HIS . 15998 1 67 . THR . 15998 1 68 . ASP . 15998 1 69 . ASN . 15998 1 70 . GLN . 15998 1 71 . ARG . 15998 1 72 . ILE . 15998 1 73 . LEU . 15998 1 74 . GLU . 15998 1 75 . PHE . 15998 1 76 . PHE . 15998 1 77 . GLY . 15998 1 78 . LEU . 15998 1 79 . LYS . 15998 1 80 . LYS . 15998 1 81 . GLU . 15998 1 82 . GLU . 15998 1 83 . CYS . 15998 1 84 . PRO . 15998 1 85 . ALA . 15998 1 86 . VAL . 15998 1 87 . ARG . 15998 1 88 . LEU . 15998 1 89 . ILE . 15998 1 90 . THR . 15998 1 91 . LEU . 15998 1 92 . GLU . 15998 1 93 . GLU . 15998 1 94 . GLU . 15998 1 95 . MET . 15998 1 96 . THR . 15998 1 97 . LYS . 15998 1 98 . TYR . 15998 1 99 . LYS . 15998 1 100 . PRO . 15998 1 101 . GLU . 15998 1 102 . SER . 15998 1 103 . GLU . 15998 1 104 . GLU . 15998 1 105 . LEU . 15998 1 106 . THR . 15998 1 107 . ALA . 15998 1 108 . GLU . 15998 1 109 . ARG . 15998 1 110 . ILE . 15998 1 111 . THR . 15998 1 112 . GLU . 15998 1 113 . PHE . 15998 1 114 . CYS . 15998 1 115 . HIS . 15998 1 116 . ARG . 15998 1 117 . PHE . 15998 1 118 . LEU . 15998 1 119 . GLU . 15998 1 120 . GLY . 15998 1 121 . LYS . 15998 1 122 . ILE . 15998 1 123 . LYS . 15998 1 124 . PRO . 15998 1 125 . HIS . 15998 1 126 . LEU . 15998 1 127 . MET . 15998 1 128 . SER . 15998 1 129 . GLN . 15998 1 130 . GLU . 15998 1 131 . LEU . 15998 1 132 . PRO . 15998 1 133 . GLU . 15998 1 134 . ASP . 15998 1 135 . TRP . 15998 1 136 . ASP . 15998 1 137 . LYS . 15998 1 138 . GLN . 15998 1 139 . PRO . 15998 1 140 . VAL . 15998 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 . LYS 1 1 15998 1 . HIS 2 2 15998 1 . ASN 3 3 15998 1 . GLN 4 4 15998 1 . LEU 5 5 15998 1 . PRO 6 6 15998 1 . LEU 7 7 15998 1 . VAL 8 8 15998 1 . ILE 9 9 15998 1 . GLU 10 10 15998 1 . PHE 11 11 15998 1 . THR 12 12 15998 1 . GLU 13 13 15998 1 . GLN 14 14 15998 1 . THR 15 15 15998 1 . ALA 16 16 15998 1 . PRO 17 17 15998 1 . LYS 18 18 15998 1 . ILE 19 19 15998 1 . PHE 20 20 15998 1 . GLY 21 21 15998 1 . GLY 22 22 15998 1 . GLU 23 23 15998 1 . ILE 24 24 15998 1 . LYS 25 25 15998 1 . THR 26 26 15998 1 . HIS 27 27 15998 1 . ILE 28 28 15998 1 . LEU 29 29 15998 1 . LEU 30 30 15998 1 . PHE 31 31 15998 1 . LEU 32 32 15998 1 . PRO 33 33 15998 1 . LYS 34 34 15998 1 . SER 35 35 15998 1 . VAL 36 36 15998 1 . SER 37 37 15998 1 . ASP 38 38 15998 1 . TYR 39 39 15998 1 . ASP 40 40 15998 1 . GLY 41 41 15998 1 . LYS 42 42 15998 1 . LEU 43 43 15998 1 . SER 44 44 15998 1 . ASN 45 45 15998 1 . PHE 46 46 15998 1 . LYS 47 47 15998 1 . THR 48 48 15998 1 . ALA 49 49 15998 1 . ALA 50 50 15998 1 . GLU 51 51 15998 1 . SER 52 52 15998 1 . PHE 53 53 15998 1 . LYS 54 54 15998 1 . GLY 55 55 15998 1 . LYS 56 56 15998 1 . ILE 57 57 15998 1 . LEU 58 58 15998 1 . PHE 59 59 15998 1 . ILE 60 60 15998 1 . PHE 61 61 15998 1 . ILE 62 62 15998 1 . ASP 63 63 15998 1 . SER 64 64 15998 1 . ASP 65 65 15998 1 . HIS 66 66 15998 1 . THR 67 67 15998 1 . ASP 68 68 15998 1 . ASN 69 69 15998 1 . GLN 70 70 15998 1 . ARG 71 71 15998 1 . ILE 72 72 15998 1 . LEU 73 73 15998 1 . GLU 74 74 15998 1 . PHE 75 75 15998 1 . PHE 76 76 15998 1 . GLY 77 77 15998 1 . LEU 78 78 15998 1 . LYS 79 79 15998 1 . LYS 80 80 15998 1 . GLU 81 81 15998 1 . GLU 82 82 15998 1 . CYS 83 83 15998 1 . PRO 84 84 15998 1 . ALA 85 85 15998 1 . VAL 86 86 15998 1 . ARG 87 87 15998 1 . LEU 88 88 15998 1 . ILE 89 89 15998 1 . THR 90 90 15998 1 . LEU 91 91 15998 1 . GLU 92 92 15998 1 . GLU 93 93 15998 1 . GLU 94 94 15998 1 . MET 95 95 15998 1 . THR 96 96 15998 1 . LYS 97 97 15998 1 . TYR 98 98 15998 1 . LYS 99 99 15998 1 . PRO 100 100 15998 1 . GLU 101 101 15998 1 . SER 102 102 15998 1 . GLU 103 103 15998 1 . GLU 104 104 15998 1 . LEU 105 105 15998 1 . THR 106 106 15998 1 . ALA 107 107 15998 1 . GLU 108 108 15998 1 . ARG 109 109 15998 1 . ILE 110 110 15998 1 . THR 111 111 15998 1 . GLU 112 112 15998 1 . PHE 113 113 15998 1 . CYS 114 114 15998 1 . HIS 115 115 15998 1 . ARG 116 116 15998 1 . PHE 117 117 15998 1 . LEU 118 118 15998 1 . GLU 119 119 15998 1 . GLY 120 120 15998 1 . LYS 121 121 15998 1 . ILE 122 122 15998 1 . LYS 123 123 15998 1 . PRO 124 124 15998 1 . HIS 125 125 15998 1 . LEU 126 126 15998 1 . MET 127 127 15998 1 . SER 128 128 15998 1 . GLN 129 129 15998 1 . GLU 130 130 15998 1 . LEU 131 131 15998 1 . PRO 132 132 15998 1 . GLU 133 133 15998 1 . ASP 134 134 15998 1 . TRP 135 135 15998 1 . ASP 136 136 15998 1 . LYS 137 137 15998 1 . GLN 138 138 15998 1 . PRO 139 139 15998 1 . VAL 140 140 15998 1 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 15998 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $b'-x . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15998 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 15998 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $b'-x . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET23b . . . . . . 15998 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15998 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 D2O 'natural abundance' . . . . . . 10 . . % . . . . 15998 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15998 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 15998 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 15998 1 5 b'-x '[U-99% 13C; U-99% 15N]' . . 1 $b'-x . . 1.5 . . mM . . . . 15998 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 15998 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 15998 1 pH 6.5 . pH 15998 1 pressure 1 . atm 15998 1 temperature 298 . K 15998 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPN_Analysis _Software.Sf_category software _Software.Sf_framecode CCPN_Analysis _Software.Entry_ID 15998 _Software.ID 1 _Software.Name CCPN_Analysis _Software.Version 1.15 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . www.ccpn.ac.uk/ccpn 15998 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15998 1 'data analysis' 15998 1 'peak picking' 15998 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15998 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . www.spin.niddk.nih.gov 15998 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15998 2 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 15998 _Software.ID 3 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . www.varianinc.com 15998 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15998 3 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 15998 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15998 _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 Varian INOVA . 600 . . . 15998 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 15998 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15998 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15998 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15998 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 15998 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15998 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15998 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15998 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 15998 _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 ; Extra peaks of x-linker found for a few C-terminal residues, probably the result of the x-linker binding within the b' domain peptide binding site. Additional 15N and 1H backbone amide chemical shifts corresponding to (in ppm): 338-Leu (123.40, 8.05), 339-Met (126.04, 7.82), 340-Ser (117.11, 8.54), 341-Gln (120.22, 7.78), 342-Glu (120.01, 8.13), 345-Glu (122.73, 8.44), 346-Asp (115.83, 8.27), 347-Trp (119.01, 7.72), 348-Asp (125.48, 8.34), 349-Lys (120.43, 7.95), 350-Gln (123.86, 8.39) ; _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 HSQC' . . . 15998 1 2 '3D CBCA(CO)NH' . . . 15998 1 3 '3D HNCACB' . . . 15998 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CCPN_Analysis . . 15998 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS CA C 13 53.108 0.345 . 1 . . . . 213 K CA . 15998 1 2 . 1 1 1 1 LYS N N 15 112.247 0.064 . 1 . . . . 213 K N . 15998 1 3 . 1 1 2 2 HIS H H 1 8.279 0.003 . 1 . . . . 214 H HN . 15998 1 4 . 1 1 2 2 HIS CA C 13 55.919 0.345 . 1 . . . . 214 H CA . 15998 1 5 . 1 1 2 2 HIS N N 15 120.146 0.064 . 1 . . . . 214 H N . 15998 1 6 . 1 1 3 3 ASN H H 1 7.567 0.003 . 1 . . . . 215 N HN . 15998 1 7 . 1 1 3 3 ASN CA C 13 53.243 0.345 . 1 . . . . 215 N CA . 15998 1 8 . 1 1 3 3 ASN N N 15 116.943 0.064 . 1 . . . . 215 N N . 15998 1 9 . 1 1 4 4 GLN H H 1 7.855 0.003 . 1 . . . . 216 Q HN . 15998 1 10 . 1 1 4 4 GLN CA C 13 55.837 0.345 . 1 . . . . 216 Q CA . 15998 1 11 . 1 1 4 4 GLN N N 15 120.457 0.064 . 1 . . . . 216 Q N . 15998 1 12 . 1 1 5 5 LEU H H 1 8.454 0.003 . 1 . . . . 217 L HN . 15998 1 13 . 1 1 5 5 LEU CA C 13 53.093 0.345 . 1 . . . . 217 L CA . 15998 1 14 . 1 1 5 5 LEU N N 15 123.981 0.064 . 1 . . . . 217 L N . 15998 1 15 . 1 1 7 7 LEU H H 1 8.242 0.003 . 1 . . . . 219 L HN . 15998 1 16 . 1 1 7 7 LEU CA C 13 56.830 0.345 . 1 . . . . 219 L CA . 15998 1 17 . 1 1 7 7 LEU N N 15 120.527 0.064 . 1 . . . . 219 L N . 15998 1 18 . 1 1 8 8 VAL H H 1 7.396 0.003 . 1 . . . . 220 V HN . 15998 1 19 . 1 1 8 8 VAL CA C 13 59.868 0.345 . 1 . . . . 220 V CA . 15998 1 20 . 1 1 8 8 VAL N N 15 111.563 0.064 . 1 . . . . 220 V N . 15998 1 21 . 1 1 9 9 ILE H H 1 8.740 0.003 . 1 . . . . 221 I HN . 15998 1 22 . 1 1 9 9 ILE N N 15 125.409 0.064 . 1 . . . . 221 I N . 15998 1 23 . 1 1 10 10 GLU H H 1 8.351 0.003 . 1 . . . . 222 E HN . 15998 1 24 . 1 1 10 10 GLU CA C 13 54.719 0.345 . 1 . . . . 222 E CA . 15998 1 25 . 1 1 10 10 GLU N N 15 127.615 0.064 . 1 . . . . 222 E N . 15998 1 26 . 1 1 11 11 PHE H H 1 8.737 0.003 . 1 . . . . 223 F HN . 15998 1 27 . 1 1 11 11 PHE CA C 13 59.301 0.345 . 1 . . . . 223 F CA . 15998 1 28 . 1 1 11 11 PHE N N 15 129.439 0.064 . 1 . . . . 223 F N . 15998 1 29 . 1 1 12 12 THR H H 1 7.080 0.003 . 1 . . . . 224 T HN . 15998 1 30 . 1 1 12 12 THR N N 15 118.224 0.064 . 1 . . . . 224 T N . 15998 1 31 . 1 1 13 13 GLU H H 1 9.068 0.003 . 1 . . . . 225 E HN . 15998 1 32 . 1 1 13 13 GLU CA C 13 59.605 0.345 . 1 . . . . 225 E CA . 15998 1 33 . 1 1 13 13 GLU N N 15 120.600 0.064 . 1 . . . . 225 E N . 15998 1 34 . 1 1 14 14 GLN H H 1 7.941 0.003 . 1 . . . . 226 Q HN . 15998 1 35 . 1 1 14 14 GLN CA C 13 58.347 0.345 . 1 . . . . 226 Q CA . 15998 1 36 . 1 1 14 14 GLN N N 15 114.532 0.064 . 1 . . . . 226 Q N . 15998 1 37 . 1 1 15 15 THR H H 1 7.466 0.003 . 1 . . . . 227 T HN . 15998 1 38 . 1 1 15 15 THR CA C 13 61.758 0.345 . 1 . . . . 227 T CA . 15998 1 39 . 1 1 15 15 THR N N 15 108.962 0.064 . 1 . . . . 227 T N . 15998 1 40 . 1 1 16 16 ALA H H 1 7.597 0.003 . 1 . . . . 228 A HN . 15998 1 41 . 1 1 16 16 ALA CA C 13 56.769 0.345 . 1 . . . . 228 A CA . 15998 1 42 . 1 1 16 16 ALA N N 15 125.382 0.064 . 1 . . . . 228 A N . 15998 1 43 . 1 1 18 18 LYS H H 1 7.239 0.003 . 1 . . . . 230 K HN . 15998 1 44 . 1 1 18 18 LYS CA C 13 57.578 0.345 . 1 . . . . 230 K CA . 15998 1 45 . 1 1 18 18 LYS N N 15 115.497 0.064 . 1 . . . . 230 K N . 15998 1 46 . 1 1 19 19 ILE H H 1 7.605 0.003 . 1 . . . . 231 I HN . 15998 1 47 . 1 1 19 19 ILE CA C 13 64.287 0.345 . 1 . . . . 231 I CA . 15998 1 48 . 1 1 19 19 ILE N N 15 119.490 0.064 . 1 . . . . 231 I N . 15998 1 49 . 1 1 20 20 PHE H H 1 7.921 0.003 . 1 . . . . 232 F HN . 15998 1 50 . 1 1 20 20 PHE CA C 13 59.714 0.345 . 1 . . . . 232 F CA . 15998 1 51 . 1 1 20 20 PHE N N 15 115.238 0.064 . 1 . . . . 232 F N . 15998 1 52 . 1 1 21 21 GLY H H 1 7.654 0.003 . 1 . . . . 233 G HN . 15998 1 53 . 1 1 21 21 GLY CA C 13 45.294 0.345 . 1 . . . . 233 G CA . 15998 1 54 . 1 1 21 21 GLY N N 15 106.806 0.064 . 1 . . . . 233 G N . 15998 1 55 . 1 1 22 22 GLY H H 1 7.434 0.003 . 1 . . . . 234 G HN . 15998 1 56 . 1 1 22 22 GLY CA C 13 44.758 0.345 . 1 . . . . 234 G CA . 15998 1 57 . 1 1 22 22 GLY N N 15 107.760 0.064 . 1 . . . . 234 G N . 15998 1 58 . 1 1 23 23 GLU H H 1 8.482 0.003 . 1 . . . . 235 E HN . 15998 1 59 . 1 1 23 23 GLU CA C 13 58.186 0.345 . 1 . . . . 235 E CA . 15998 1 60 . 1 1 23 23 GLU N N 15 117.309 0.064 . 1 . . . . 235 E N . 15998 1 61 . 1 1 24 24 ILE H H 1 7.825 0.003 . 1 . . . . 236 I HN . 15998 1 62 . 1 1 24 24 ILE CA C 13 61.839 0.345 . 1 . . . . 236 I CA . 15998 1 63 . 1 1 24 24 ILE N N 15 119.610 0.064 . 1 . . . . 236 I N . 15998 1 64 . 1 1 25 25 LYS H H 1 8.573 0.003 . 1 . . . . 237 K HN . 15998 1 65 . 1 1 25 25 LYS CA C 13 55.422 0.345 . 1 . . . . 237 K CA . 15998 1 66 . 1 1 25 25 LYS N N 15 125.505 0.064 . 1 . . . . 237 K N . 15998 1 67 . 1 1 26 26 THR H H 1 6.789 0.003 . 1 . . . . 238 T HN . 15998 1 68 . 1 1 26 26 THR CA C 13 62.106 0.345 . 1 . . . . 238 T CA . 15998 1 69 . 1 1 26 26 THR N N 15 116.034 0.064 . 1 . . . . 238 T N . 15998 1 70 . 1 1 27 27 HIS H H 1 8.870 0.003 . 1 . . . . 239 H HN . 15998 1 71 . 1 1 27 27 HIS CA C 13 54.084 0.345 . 1 . . . . 239 H CA . 15998 1 72 . 1 1 27 27 HIS N N 15 125.874 0.064 . 1 . . . . 239 H N . 15998 1 73 . 1 1 28 28 ILE H H 1 9.274 0.003 . 1 . . . . 240 I HN . 15998 1 74 . 1 1 28 28 ILE CA C 13 58.877 0.345 . 1 . . . . 240 I CA . 15998 1 75 . 1 1 28 28 ILE N N 15 122.550 0.064 . 1 . . . . 240 I N . 15998 1 76 . 1 1 29 29 LEU H H 1 9.073 0.003 . 1 . . . . 241 L HN . 15998 1 77 . 1 1 29 29 LEU CA C 13 53.616 0.345 . 1 . . . . 241 L CA . 15998 1 78 . 1 1 29 29 LEU N N 15 129.024 0.064 . 1 . . . . 241 L N . 15998 1 79 . 1 1 30 30 LEU H H 1 8.732 0.003 . 1 . . . . 242 L HN . 15998 1 80 . 1 1 30 30 LEU CA C 13 53.027 0.345 . 1 . . . . 242 L CA . 15998 1 81 . 1 1 30 30 LEU N N 15 123.279 0.064 . 1 . . . . 242 L N . 15998 1 82 . 1 1 31 31 PHE H H 1 9.174 0.003 . 1 . . . . 243 F HN . 15998 1 83 . 1 1 31 31 PHE CA C 13 57.042 0.345 . 1 . . . . 243 F CA . 15998 1 84 . 1 1 31 31 PHE N N 15 128.070 0.064 . 1 . . . . 243 F N . 15998 1 85 . 1 1 32 32 LEU H H 1 9.092 0.003 . 1 . . . . 244 L HN . 15998 1 86 . 1 1 32 32 LEU CA C 13 50.848 0.345 . 1 . . . . 244 L CA . 15998 1 87 . 1 1 32 32 LEU N N 15 127.194 0.064 . 1 . . . . 244 L N . 15998 1 88 . 1 1 34 34 LYS H H 1 8.284 0.003 . 1 . . . . 246 K HN . 15998 1 89 . 1 1 34 34 LYS CA C 13 58.921 0.345 . 1 . . . . 246 K CA . 15998 1 90 . 1 1 34 34 LYS N N 15 124.128 0.064 . 1 . . . . 246 K N . 15998 1 91 . 1 1 35 35 SER H H 1 7.599 0.003 . 1 . . . . 247 S HN . 15998 1 92 . 1 1 35 35 SER CA C 13 63.735 0.345 . 1 . . . . 247 S CA . 15998 1 93 . 1 1 35 35 SER N N 15 108.152 0.064 . 1 . . . . 247 S N . 15998 1 94 . 1 1 36 36 VAL H H 1 7.548 0.003 . 1 . . . . 248 V HN . 15998 1 95 . 1 1 36 36 VAL CA C 13 62.179 0.345 . 1 . . . . 248 V CA . 15998 1 96 . 1 1 36 36 VAL N N 15 123.012 0.064 . 1 . . . . 248 V N . 15998 1 97 . 1 1 37 37 SER H H 1 8.453 0.003 . 1 . . . . 249 S HN . 15998 1 98 . 1 1 37 37 SER CA C 13 59.535 0.345 . 1 . . . . 249 S CA . 15998 1 99 . 1 1 37 37 SER N N 15 120.932 0.064 . 1 . . . . 249 S N . 15998 1 100 . 1 1 38 38 ASP H H 1 9.057 0.003 . 1 . . . . 250 D HN . 15998 1 101 . 1 1 38 38 ASP CA C 13 54.178 0.345 . 1 . . . . 250 D CA . 15998 1 102 . 1 1 38 38 ASP N N 15 122.866 0.064 . 1 . . . . 250 D N . 15998 1 103 . 1 1 39 39 TYR H H 1 7.643 0.003 . 1 . . . . 251 Y HN . 15998 1 104 . 1 1 39 39 TYR CA C 13 63.076 0.345 . 1 . . . . 251 Y CA . 15998 1 105 . 1 1 39 39 TYR N N 15 120.248 0.064 . 1 . . . . 251 Y N . 15998 1 106 . 1 1 40 40 ASP H H 1 8.724 0.003 . 1 . . . . 252 D HN . 15998 1 107 . 1 1 40 40 ASP CA C 13 57.418 0.345 . 1 . . . . 252 D CA . 15998 1 108 . 1 1 40 40 ASP N N 15 114.979 0.064 . 1 . . . . 252 D N . 15998 1 109 . 1 1 41 41 GLY H H 1 7.770 0.003 . 1 . . . . 253 G HN . 15998 1 110 . 1 1 41 41 GLY CA C 13 47.138 0.345 . 1 . . . . 253 G CA . 15998 1 111 . 1 1 41 41 GLY N N 15 110.160 0.064 . 1 . . . . 253 G N . 15998 1 112 . 1 1 42 42 LYS H H 1 8.017 0.003 . 1 . . . . 254 K HN . 15998 1 113 . 1 1 42 42 LYS CA C 13 60.026 0.345 . 1 . . . . 254 K CA . 15998 1 114 . 1 1 42 42 LYS N N 15 123.280 0.064 . 1 . . . . 254 K N . 15998 1 115 . 1 1 43 43 LEU H H 1 8.185 0.003 . 1 . . . . 255 L HN . 15998 1 116 . 1 1 43 43 LEU CA C 13 57.487 0.345 . 1 . . . . 255 L CA . 15998 1 117 . 1 1 43 43 LEU N N 15 119.835 0.064 . 1 . . . . 255 L N . 15998 1 118 . 1 1 44 44 SER H H 1 8.364 0.003 . 1 . . . . 256 S HN . 15998 1 119 . 1 1 44 44 SER CA C 13 62.648 0.345 . 1 . . . . 256 S CA . 15998 1 120 . 1 1 44 44 SER N N 15 114.667 0.064 . 1 . . . . 256 S N . 15998 1 121 . 1 1 45 45 ASN H H 1 8.038 0.003 . 1 . . . . 257 N HN . 15998 1 122 . 1 1 45 45 ASN CA C 13 56.344 0.345 . 1 . . . . 257 N CA . 15998 1 123 . 1 1 45 45 ASN N N 15 121.918 0.064 . 1 . . . . 257 N N . 15998 1 124 . 1 1 46 46 PHE H H 1 7.712 0.003 . 1 . . . . 258 F HN . 15998 1 125 . 1 1 46 46 PHE CA C 13 61.774 0.345 . 1 . . . . 258 F CA . 15998 1 126 . 1 1 46 46 PHE N N 15 122.043 0.064 . 1 . . . . 258 F N . 15998 1 127 . 1 1 47 47 LYS H H 1 8.506 0.003 . 1 . . . . 259 K HN . 15998 1 128 . 1 1 47 47 LYS CA C 13 59.813 0.345 . 1 . . . . 259 K CA . 15998 1 129 . 1 1 47 47 LYS N N 15 117.163 0.064 . 1 . . . . 259 K N . 15998 1 130 . 1 1 48 48 THR H H 1 8.338 0.003 . 1 . . . . 260 T HN . 15998 1 131 . 1 1 48 48 THR CA C 13 66.543 0.345 . 1 . . . . 260 T CA . 15998 1 132 . 1 1 48 48 THR N N 15 116.642 0.064 . 1 . . . . 260 T N . 15998 1 133 . 1 1 49 49 ALA H H 1 7.672 0.003 . 1 . . . . 261 A HN . 15998 1 134 . 1 1 49 49 ALA CA C 13 54.994 0.345 . 1 . . . . 261 A CA . 15998 1 135 . 1 1 49 49 ALA N N 15 124.597 0.064 . 1 . . . . 261 A N . 15998 1 136 . 1 1 50 50 ALA H H 1 7.284 0.003 . 1 . . . . 262 A HN . 15998 1 137 . 1 1 50 50 ALA CA C 13 53.943 0.345 . 1 . . . . 262 A CA . 15998 1 138 . 1 1 50 50 ALA N N 15 119.111 0.064 . 1 . . . . 262 A N . 15998 1 139 . 1 1 51 51 GLU H H 1 6.998 0.003 . 1 . . . . 263 E HN . 15998 1 140 . 1 1 51 51 GLU CA C 13 58.774 0.345 . 1 . . . . 263 E CA . 15998 1 141 . 1 1 51 51 GLU N N 15 113.822 0.064 . 1 . . . . 263 E N . 15998 1 142 . 1 1 52 52 SER H H 1 7.507 0.003 . 1 . . . . 264 S HN . 15998 1 143 . 1 1 52 52 SER CA C 13 60.789 0.345 . 1 . . . . 264 S CA . 15998 1 144 . 1 1 52 52 SER N N 15 112.033 0.064 . 1 . . . . 264 S N . 15998 1 145 . 1 1 53 53 PHE H H 1 7.188 0.003 . 1 . . . . 265 F HN . 15998 1 146 . 1 1 53 53 PHE CA C 13 57.066 0.345 . 1 . . . . 265 F CA . 15998 1 147 . 1 1 53 53 PHE N N 15 115.949 0.064 . 1 . . . . 265 F N . 15998 1 148 . 1 1 54 54 LYS H H 1 7.356 0.003 . 1 . . . . 266 K HN . 15998 1 149 . 1 1 54 54 LYS CA C 13 58.888 0.345 . 1 . . . . 266 K CA . 15998 1 150 . 1 1 54 54 LYS N N 15 123.440 0.064 . 1 . . . . 266 K N . 15998 1 151 . 1 1 55 55 GLY H H 1 9.633 0.003 . 1 . . . . 267 G HN . 15998 1 152 . 1 1 55 55 GLY CA C 13 45.590 0.345 . 1 . . . . 267 G CA . 15998 1 153 . 1 1 55 55 GLY N N 15 115.080 0.064 . 1 . . . . 267 G N . 15998 1 154 . 1 1 56 56 LYS H H 1 8.353 0.003 . 1 . . . . 268 K HN . 15998 1 155 . 1 1 56 56 LYS CA C 13 56.068 0.345 . 1 . . . . 268 K CA . 15998 1 156 . 1 1 56 56 LYS N N 15 118.885 0.064 . 1 . . . . 268 K N . 15998 1 157 . 1 1 57 57 ILE H H 1 7.862 0.003 . 1 . . . . 269 I HN . 15998 1 158 . 1 1 57 57 ILE CA C 13 60.430 0.345 . 1 . . . . 269 I CA . 15998 1 159 . 1 1 57 57 ILE N N 15 116.447 0.064 . 1 . . . . 269 I N . 15998 1 160 . 1 1 58 58 LEU H H 1 8.423 0.003 . 1 . . . . 270 L HN . 15998 1 161 . 1 1 58 58 LEU CA C 13 54.587 0.345 . 1 . . . . 270 L CA . 15998 1 162 . 1 1 58 58 LEU N N 15 130.561 0.064 . 1 . . . . 270 L N . 15998 1 163 . 1 1 59 59 PHE H H 1 9.296 0.003 . 1 . . . . 271 F HN . 15998 1 164 . 1 1 59 59 PHE CA C 13 56.504 0.345 . 1 . . . . 271 F CA . 15998 1 165 . 1 1 59 59 PHE N N 15 130.419 0.064 . 1 . . . . 271 F N . 15998 1 166 . 1 1 60 60 ILE H H 1 9.137 0.003 . 1 . . . . 272 I HN . 15998 1 167 . 1 1 60 60 ILE CA C 13 59.000 0.345 . 1 . . . . 272 I CA . 15998 1 168 . 1 1 60 60 ILE N N 15 123.727 0.064 . 1 . . . . 272 I N . 15998 1 169 . 1 1 61 61 PHE H H 1 8.868 0.003 . 1 . . . . 273 F HN . 15998 1 170 . 1 1 61 61 PHE CA C 13 54.653 0.345 . 1 . . . . 273 F CA . 15998 1 171 . 1 1 61 61 PHE N N 15 122.206 0.064 . 1 . . . . 273 F N . 15998 1 172 . 1 1 62 62 ILE H H 1 8.789 0.003 . 1 . . . . 274 I HN . 15998 1 173 . 1 1 62 62 ILE CA C 13 59.883 0.345 . 1 . . . . 274 I CA . 15998 1 174 . 1 1 62 62 ILE N N 15 121.086 0.064 . 1 . . . . 274 I N . 15998 1 175 . 1 1 63 63 ASP H H 1 8.500 0.003 . 1 . . . . 275 D HN . 15998 1 176 . 1 1 63 63 ASP CA C 13 52.551 0.345 . 1 . . . . 275 D CA . 15998 1 177 . 1 1 63 63 ASP N N 15 123.507 0.064 . 1 . . . . 275 D N . 15998 1 178 . 1 1 64 64 SER H H 1 7.454 0.003 . 1 . . . . 276 S HN . 15998 1 179 . 1 1 64 64 SER CA C 13 60.513 0.345 . 1 . . . . 276 S CA . 15998 1 180 . 1 1 64 64 SER N N 15 123.930 0.064 . 1 . . . . 276 S N . 15998 1 181 . 1 1 65 65 ASP H H 1 8.315 0.003 . 1 . . . . 277 D HN . 15998 1 182 . 1 1 65 65 ASP CA C 13 55.710 0.345 . 1 . . . . 277 D CA . 15998 1 183 . 1 1 65 65 ASP N N 15 118.964 0.064 . 1 . . . . 277 D N . 15998 1 184 . 1 1 66 66 HIS H H 1 7.282 0.003 . 1 . . . . 278 H HN . 15998 1 185 . 1 1 66 66 HIS CA C 13 58.410 0.345 . 1 . . . . 278 H CA . 15998 1 186 . 1 1 66 66 HIS N N 15 121.464 0.064 . 1 . . . . 278 H N . 15998 1 187 . 1 1 67 67 THR H H 1 8.859 0.003 . 1 . . . . 279 T HN . 15998 1 188 . 1 1 67 67 THR CA C 13 65.783 0.345 . 1 . . . . 279 T CA . 15998 1 189 . 1 1 67 67 THR N N 15 127.641 0.064 . 1 . . . . 279 T N . 15998 1 190 . 1 1 68 68 ASP H H 1 11.157 0.003 . 1 . . . . 280 D HN . 15998 1 191 . 1 1 68 68 ASP CA C 13 56.759 0.345 . 1 . . . . 280 D CA . 15998 1 192 . 1 1 68 68 ASP N N 15 125.193 0.064 . 1 . . . . 280 D N . 15998 1 193 . 1 1 69 69 ASN H H 1 8.031 0.003 . 1 . . . . 281 N HN . 15998 1 194 . 1 1 69 69 ASN CA C 13 52.721 0.345 . 1 . . . . 281 N CA . 15998 1 195 . 1 1 69 69 ASN N N 15 115.320 0.064 . 1 . . . . 281 N N . 15998 1 196 . 1 1 70 70 GLN H H 1 7.620 0.003 . 1 . . . . 282 Q HN . 15998 1 197 . 1 1 70 70 GLN CA C 13 59.518 0.345 . 1 . . . . 282 Q CA . 15998 1 198 . 1 1 70 70 GLN N N 15 120.210 0.064 . 1 . . . . 282 Q N . 15998 1 199 . 1 1 71 71 ARG H H 1 7.670 0.003 . 1 . . . . 283 R HN . 15998 1 200 . 1 1 71 71 ARG CA C 13 55.891 0.345 . 1 . . . . 283 R CA . 15998 1 201 . 1 1 71 71 ARG N N 15 118.233 0.064 . 1 . . . . 283 R N . 15998 1 202 . 1 1 72 72 ILE H H 1 8.102 0.003 . 1 . . . . 284 I HN . 15998 1 203 . 1 1 72 72 ILE CA C 13 64.207 0.345 . 1 . . . . 284 I CA . 15998 1 204 . 1 1 72 72 ILE N N 15 120.850 0.064 . 1 . . . . 284 I N . 15998 1 205 . 1 1 73 73 LEU H H 1 7.526 0.003 . 1 . . . . 285 L HN . 15998 1 206 . 1 1 73 73 LEU CA C 13 60.587 0.345 . 1 . . . . 285 L CA . 15998 1 207 . 1 1 73 73 LEU N N 15 122.376 0.064 . 1 . . . . 285 L N . 15998 1 208 . 1 1 74 74 GLU H H 1 8.040 0.003 . 1 . . . . 286 E HN . 15998 1 209 . 1 1 74 74 GLU CA C 13 59.305 0.345 . 1 . . . . 286 E CA . 15998 1 210 . 1 1 74 74 GLU N N 15 117.373 0.064 . 1 . . . . 286 E N . 15998 1 211 . 1 1 75 75 PHE H H 1 8.432 0.003 . 1 . . . . 287 F HN . 15998 1 212 . 1 1 75 75 PHE CA C 13 58.312 0.345 . 1 . . . . 287 F CA . 15998 1 213 . 1 1 75 75 PHE N N 15 122.409 0.064 . 1 . . . . 287 F N . 15998 1 214 . 1 1 76 76 PHE H H 1 7.572 0.003 . 1 . . . . 288 F HN . 15998 1 215 . 1 1 76 76 PHE CA C 13 59.996 0.034 . 1 . . . . 288 F CA . 15998 1 216 . 1 1 76 76 PHE N N 15 112.764 0.064 . 1 . . . . 288 F N . 15998 1 217 . 1 1 77 77 GLY H H 1 8.025 0.003 . 1 . . . . 289 G HN . 15998 1 218 . 1 1 77 77 GLY CA C 13 46.721 0.345 . 1 . . . . 289 G CA . 15998 1 219 . 1 1 77 77 GLY N N 15 110.914 0.064 . 1 . . . . 289 G N . 15998 1 220 . 1 1 78 78 LEU H H 1 7.815 0.003 . 1 . . . . 290 L HN . 15998 1 221 . 1 1 78 78 LEU N N 15 121.223 0.064 . 1 . . . . 290 L N . 15998 1 222 . 1 1 79 79 LYS H H 1 8.207 0.003 . 1 . . . . 291 K HN . 15998 1 223 . 1 1 79 79 LYS CA C 13 54.039 0.345 . 1 . . . . 291 K CA . 15998 1 224 . 1 1 79 79 LYS N N 15 119.198 0.064 . 1 . . . . 291 K N . 15998 1 225 . 1 1 80 80 LYS H H 1 9.150 0.003 . 1 . . . . 292 K HN . 15998 1 226 . 1 1 80 80 LYS CA C 13 61.143 0.345 . 1 . . . . 292 K CA . 15998 1 227 . 1 1 80 80 LYS N N 15 124.515 0.064 . 1 . . . . 292 K N . 15998 1 228 . 1 1 81 81 GLU H H 1 9.465 0.003 . 1 . . . . 293 E HN . 15998 1 229 . 1 1 81 81 GLU CA C 13 58.747 0.345 . 1 . . . . 293 E CA . 15998 1 230 . 1 1 81 81 GLU N N 15 116.490 0.064 . 1 . . . . 293 E N . 15998 1 231 . 1 1 82 82 GLU H H 1 7.666 0.003 . 1 . . . . 294 E HN . 15998 1 232 . 1 1 82 82 GLU CA C 13 53.213 0.345 . 1 . . . . 294 E CA . 15998 1 233 . 1 1 82 82 GLU N N 15 117.826 0.064 . 1 . . . . 294 E N . 15998 1 234 . 1 1 83 83 CYS H H 1 7.112 0.003 . 1 . . . . 295 C HN . 15998 1 235 . 1 1 83 83 CYS CA C 13 58.405 0.345 . 1 . . . . 295 C CA . 15998 1 236 . 1 1 83 83 CYS N N 15 117.800 0.064 . 1 . . . . 295 C N . 15998 1 237 . 1 1 85 85 ALA H H 1 8.442 0.003 . 1 . . . . 297 A HN . 15998 1 238 . 1 1 85 85 ALA CA C 13 51.660 0.345 . 1 . . . . 297 A CA . 15998 1 239 . 1 1 85 85 ALA N N 15 123.199 0.064 . 1 . . . . 297 A N . 15998 1 240 . 1 1 86 86 VAL H H 1 8.676 0.003 . 1 . . . . 298 V HN . 15998 1 241 . 1 1 86 86 VAL CA C 13 59.443 0.345 . 1 . . . . 298 V CA . 15998 1 242 . 1 1 86 86 VAL N N 15 118.191 0.064 . 1 . . . . 298 V N . 15998 1 243 . 1 1 87 87 ARG H H 1 9.006 0.003 . 1 . . . . 299 R HN . 15998 1 244 . 1 1 87 87 ARG CA C 13 53.148 0.345 . 1 . . . . 299 R CA . 15998 1 245 . 1 1 87 87 ARG N N 15 123.276 0.064 . 1 . . . . 299 R N . 15998 1 246 . 1 1 88 88 LEU H H 1 8.804 0.003 . 1 . . . . 300 L HN . 15998 1 247 . 1 1 88 88 LEU CA C 13 54.439 0.345 . 1 . . . . 300 L CA . 15998 1 248 . 1 1 88 88 LEU N N 15 125.674 0.064 . 1 . . . . 300 L N . 15998 1 249 . 1 1 89 89 ILE H H 1 9.682 0.003 . 1 . . . . 301 I HN . 15998 1 250 . 1 1 89 89 ILE CA C 13 58.265 0.345 . 1 . . . . 301 I CA . 15998 1 251 . 1 1 89 89 ILE N N 15 122.053 0.064 . 1 . . . . 301 I N . 15998 1 252 . 1 1 90 90 THR H H 1 8.892 0.003 . 1 . . . . 302 T HN . 15998 1 253 . 1 1 90 90 THR CA C 13 59.027 0.345 . 1 . . . . 302 T CA . 15998 1 254 . 1 1 90 90 THR N N 15 113.685 0.064 . 1 . . . . 302 T N . 15998 1 255 . 1 1 91 91 LEU H H 1 8.661 0.003 . 1 . . . . 303 L HN . 15998 1 256 . 1 1 91 91 LEU CA C 13 54.479 0.345 . 1 . . . . 303 L CA . 15998 1 257 . 1 1 91 91 LEU N N 15 124.833 0.064 . 1 . . . . 303 L N . 15998 1 258 . 1 1 92 92 GLU H H 1 7.552 0.003 . 1 . . . . 304 E HN . 15998 1 259 . 1 1 92 92 GLU CA C 13 56.477 0.345 . 1 . . . . 304 E CA . 15998 1 260 . 1 1 92 92 GLU N N 15 123.524 0.064 . 1 . . . . 304 E N . 15998 1 261 . 1 1 93 93 GLU H H 1 8.571 0.003 . 1 . . . . 305 E HN . 15998 1 262 . 1 1 93 93 GLU CA C 13 59.354 0.345 . 1 . . . . 305 E CA . 15998 1 263 . 1 1 94 94 GLU H H 1 7.959 0.003 . 1 . . . . 306 E HN . 15998 1 264 . 1 1 94 94 GLU CA C 13 54.688 0.345 . 1 . . . . 306 E CA . 15998 1 265 . 1 1 94 94 GLU N N 15 116.072 0.064 . 1 . . . . 306 E N . 15998 1 266 . 1 1 95 95 MET H H 1 9.105 0.003 . 1 . . . . 307 M HN . 15998 1 267 . 1 1 95 95 MET CA C 13 56.470 0.345 . 1 . . . . 307 M CA . 15998 1 268 . 1 1 95 95 MET N N 15 125.240 0.064 . 1 . . . . 307 M N . 15998 1 269 . 1 1 96 96 THR H H 1 8.414 0.003 . 1 . . . . 308 T HN . 15998 1 270 . 1 1 96 96 THR CA C 13 62.091 0.345 . 1 . . . . 308 T CA . 15998 1 271 . 1 1 96 96 THR N N 15 121.297 0.064 . 1 . . . . 308 T N . 15998 1 272 . 1 1 97 97 LYS H H 1 8.787 0.003 . 1 . . . . 309 K HN . 15998 1 273 . 1 1 97 97 LYS CA C 13 54.431 0.345 . 1 . . . . 309 K CA . 15998 1 274 . 1 1 97 97 LYS N N 15 123.623 0.064 . 1 . . . . 309 K N . 15998 1 275 . 1 1 98 98 TYR H H 1 9.620 0.003 . 1 . . . . 310 Y HN . 15998 1 276 . 1 1 98 98 TYR CA C 13 57.575 0.345 . 1 . . . . 310 Y CA . 15998 1 277 . 1 1 98 98 TYR N N 15 120.029 0.064 . 1 . . . . 310 Y N . 15998 1 278 . 1 1 99 99 LYS H H 1 9.303 0.003 . 1 . . . . 311 K HN . 15998 1 279 . 1 1 99 99 LYS CA C 13 52.692 0.345 . 1 . . . . 311 K CA . 15998 1 280 . 1 1 99 99 LYS N N 15 122.561 0.064 . 1 . . . . 311 K N . 15998 1 281 . 1 1 101 101 GLU H H 1 9.093 0.003 . 1 . . . . 313 E HN . 15998 1 282 . 1 1 101 101 GLU CA C 13 57.594 0.345 . 1 . . . . 313 E CA . 15998 1 283 . 1 1 101 101 GLU N N 15 119.485 0.064 . 1 . . . . 313 E N . 15998 1 284 . 1 1 102 102 SER H H 1 7.585 0.003 . 1 . . . . 314 S HN . 15998 1 285 . 1 1 102 102 SER CA C 13 56.457 0.345 . 1 . . . . 314 S CA . 15998 1 286 . 1 1 102 102 SER N N 15 112.072 0.064 . 1 . . . . 314 S N . 15998 1 287 . 1 1 103 103 GLU H H 1 8.805 0.003 . 1 . . . . 315 E HN . 15998 1 288 . 1 1 103 103 GLU CA C 13 56.245 0.345 . 1 . . . . 315 E CA . 15998 1 289 . 1 1 104 104 GLU H H 1 8.021 0.003 . 1 . . . . 316 E HN . 15998 1 290 . 1 1 104 104 GLU CA C 13 57.754 0.345 . 1 . . . . 316 E CA . 15998 1 291 . 1 1 104 104 GLU N N 15 120.801 0.064 . 1 . . . . 316 E N . 15998 1 292 . 1 1 105 105 LEU H H 1 8.701 0.003 . 1 . . . . 317 L HN . 15998 1 293 . 1 1 105 105 LEU CA C 13 53.144 0.345 . 1 . . . . 317 L CA . 15998 1 294 . 1 1 105 105 LEU N N 15 125.227 0.064 . 1 . . . . 317 L N . 15998 1 295 . 1 1 106 106 THR H H 1 6.794 0.003 . 1 . . . . 318 T HN . 15998 1 296 . 1 1 106 106 THR CA C 13 59.511 0.345 . 1 . . . . 318 T CA . 15998 1 297 . 1 1 106 106 THR N N 15 107.901 0.064 . 1 . . . . 318 T N . 15998 1 298 . 1 1 107 107 ALA H H 1 9.371 0.003 . 1 . . . . 319 A HN . 15998 1 299 . 1 1 107 107 ALA CA C 13 55.944 0.345 . 1 . . . . 319 A CA . 15998 1 300 . 1 1 107 107 ALA N N 15 125.644 0.064 . 1 . . . . 319 A N . 15998 1 301 . 1 1 108 108 GLU H H 1 9.417 0.003 . 1 . . . . 320 E HN . 15998 1 302 . 1 1 108 108 GLU CA C 13 60.373 0.345 . 1 . . . . 320 E CA . 15998 1 303 . 1 1 108 108 GLU N N 15 118.400 0.064 . 1 . . . . 320 E N . 15998 1 304 . 1 1 109 109 ARG H H 1 7.739 0.003 . 1 . . . . 321 R HN . 15998 1 305 . 1 1 109 109 ARG CA C 13 57.860 0.345 . 1 . . . . 321 R CA . 15998 1 306 . 1 1 109 109 ARG N N 15 119.891 0.064 . 1 . . . . 321 R N . 15998 1 307 . 1 1 110 110 ILE H H 1 8.566 0.003 . 1 . . . . 322 I HN . 15998 1 308 . 1 1 110 110 ILE CA C 13 65.423 0.345 . 1 . . . . 322 I CA . 15998 1 309 . 1 1 111 111 THR H H 1 8.589 0.003 . 1 . . . . 323 T HN . 15998 1 310 . 1 1 111 111 THR CA C 13 67.726 0.345 . 1 . . . . 323 T CA . 15998 1 311 . 1 1 111 111 THR N N 15 117.034 0.064 . 1 . . . . 323 T N . 15998 1 312 . 1 1 112 112 GLU H H 1 8.117 0.003 . 1 . . . . 324 E HN . 15998 1 313 . 1 1 112 112 GLU CA C 13 59.986 0.345 . 1 . . . . 324 E CA . 15998 1 314 . 1 1 112 112 GLU N N 15 121.738 0.064 . 1 . . . . 324 E N . 15998 1 315 . 1 1 113 113 PHE H H 1 7.969 0.003 . 1 . . . . 325 F HN . 15998 1 316 . 1 1 113 113 PHE CA C 13 59.500 0.345 . 1 . . . . 325 F CA . 15998 1 317 . 1 1 113 113 PHE N N 15 119.892 0.064 . 1 . . . . 325 F N . 15998 1 318 . 1 1 114 114 CYS H H 1 7.690 0.003 . 1 . . . . 326 C HN . 15998 1 319 . 1 1 114 114 CYS CA C 13 64.318 0.345 . 1 . . . . 326 C CA . 15998 1 320 . 1 1 114 114 CYS N N 15 115.992 0.064 . 1 . . . . 326 C N . 15998 1 321 . 1 1 115 115 HIS H H 1 8.621 0.003 . 1 . . . . 327 H HN . 15998 1 322 . 1 1 115 115 HIS CA C 13 60.479 0.345 . 1 . . . . 327 H CA . 15998 1 323 . 1 1 115 115 HIS N N 15 118.145 0.064 . 1 . . . . 327 H N . 15998 1 324 . 1 1 116 116 ARG H H 1 8.827 0.003 . 1 . . . . 328 R HN . 15998 1 325 . 1 1 116 116 ARG N N 15 119.331 0.064 . 1 . . . . 328 R N . 15998 1 326 . 1 1 117 117 PHE H H 1 8.406 0.003 . 1 . . . . 329 F HN . 15998 1 327 . 1 1 117 117 PHE CA C 13 59.547 0.345 . 1 . . . . 329 F CA . 15998 1 328 . 1 1 117 117 PHE N N 15 121.087 0.064 . 1 . . . . 329 F N . 15998 1 329 . 1 1 118 118 LEU H H 1 8.195 0.003 . 1 . . . . 330 L HN . 15998 1 330 . 1 1 118 118 LEU CA C 13 57.450 0.345 . 1 . . . . 330 L CA . 15998 1 331 . 1 1 118 118 LEU N N 15 124.806 0.064 . 1 . . . . 330 L N . 15998 1 332 . 1 1 119 119 GLU H H 1 7.731 0.003 . 1 . . . . 331 E HN . 15998 1 333 . 1 1 119 119 GLU CA C 13 56.056 0.345 . 1 . . . . 331 E CA . 15998 1 334 . 1 1 119 119 GLU N N 15 116.511 0.064 . 1 . . . . 331 E N . 15998 1 335 . 1 1 120 120 GLY H H 1 7.778 0.003 . 1 . . . . 332 G HN . 15998 1 336 . 1 1 120 120 GLY CA C 13 46.543 0.345 . 1 . . . . 332 G CA . 15998 1 337 . 1 1 120 120 GLY N N 15 108.571 0.064 . 1 . . . . 332 G N . 15998 1 338 . 1 1 121 121 LYS H H 1 8.040 0.003 . 1 . . . . 333 K HN . 15998 1 339 . 1 1 121 121 LYS CA C 13 56.291 0.345 . 1 . . . . 333 K CA . 15998 1 340 . 1 1 121 121 LYS N N 15 116.586 0.064 . 1 . . . . 333 K N . 15998 1 341 . 1 1 122 122 ILE H H 1 8.028 0.003 . 1 . . . . 334 I HN . 15998 1 342 . 1 1 122 122 ILE CA C 13 58.683 0.345 . 1 . . . . 334 I CA . 15998 1 343 . 1 1 122 122 ILE N N 15 119.355 0.064 . 1 . . . . 334 I N . 15998 1 344 . 1 1 123 123 LYS H H 1 8.873 0.003 . 1 . . . . 335 K HN . 15998 1 345 . 1 1 123 123 LYS CA C 13 54.683 0.345 . 1 . . . . 335 K CA . 15998 1 346 . 1 1 123 123 LYS N N 15 129.335 0.064 . 1 . . . . 335 K N . 15998 1 347 . 1 1 125 125 HIS H H 1 8.468 0.003 . 1 . . . . 337 H HN . 15998 1 348 . 1 1 125 125 HIS CA C 13 55.189 0.345 . 1 . . . . 337 H CA . 15998 1 349 . 1 1 125 125 HIS N N 15 120.194 0.064 . 1 . . . . 337 H N . 15998 1 350 . 1 1 126 126 LEU H H 1 8.372 0.003 . 1 . . . . 338 L HN . 15998 1 351 . 1 1 126 126 LEU N N 15 126.039 0.064 . 1 . . . . 338 L N . 15998 1 352 . 1 1 127 127 MET H H 1 8.340 0.003 . 1 . . . . 339 M HN . 15998 1 353 . 1 1 127 127 MET N N 15 120.765 0.064 . 1 . . . . 339 M N . 15998 1 354 . 1 1 128 128 SER H H 1 8.254 0.003 . 1 . . . . 340 S HN . 15998 1 355 . 1 1 128 128 SER N N 15 116.455 0.064 . 1 . . . . 340 S N . 15998 1 356 . 1 1 129 129 GLN H H 1 8.002 0.003 . 1 . . . . 341 Q HN . 15998 1 357 . 1 1 129 129 GLN CA C 13 57.722 0.345 . 1 . . . . 341 Q CA . 15998 1 358 . 1 1 129 129 GLN N N 15 120.298 0.064 . 1 . . . . 341 Q N . 15998 1 359 . 1 1 130 130 GLU H H 1 8.314 0.003 . 1 . . . . 342 E HN . 15998 1 360 . 1 1 130 130 GLU N N 15 120.874 0.064 . 1 . . . . 342 E N . 15998 1 361 . 1 1 131 131 LEU H H 1 8.259 0.003 . 1 . . . . 343 L HN . 15998 1 362 . 1 1 131 131 LEU CA C 13 52.958 0.345 . 1 . . . . 343 L CA . 15998 1 363 . 1 1 131 131 LEU N N 15 124.976 0.064 . 1 . . . . 343 L N . 15998 1 364 . 1 1 133 133 GLU H H 1 8.564 0.003 . 1 . . . . 345 E HN . 15998 1 365 . 1 1 133 133 GLU CA C 13 57.153 0.345 . 1 . . . . 345 E CA . 15998 1 366 . 1 1 133 133 GLU N N 15 120.705 0.064 . 1 . . . . 345 E N . 15998 1 367 . 1 1 134 134 ASP H H 1 8.338 0.003 . 1 . . . . 346 D HN . 15998 1 368 . 1 1 134 134 ASP CA C 13 54.052 0.345 . 1 . . . . 346 D CA . 15998 1 369 . 1 1 134 134 ASP N N 15 119.191 0.064 . 1 . . . . 346 D N . 15998 1 370 . 1 1 135 135 TRP H H 1 7.808 0.003 . 1 . . . . 347 W HN . 15998 1 371 . 1 1 135 135 TRP CA C 13 58.015 0.345 . 1 . . . . 347 W CA . 15998 1 372 . 1 1 135 135 TRP N N 15 120.812 0.064 . 1 . . . . 347 W N . 15998 1 373 . 1 1 136 136 ASP H H 1 8.053 0.003 . 1 . . . . 348 D HN . 15998 1 374 . 1 1 136 136 ASP CA C 13 53.865 0.345 . 1 . . . . 348 D CA . 15998 1 375 . 1 1 136 136 ASP N N 15 120.742 0.064 . 1 . . . . 348 D N . 15998 1 376 . 1 1 137 137 LYS H H 1 7.633 0.003 . 1 . . . . 349 K HN . 15998 1 377 . 1 1 137 137 LYS CA C 13 56.065 0.345 . 1 . . . . 349 K CA . 15998 1 378 . 1 1 137 137 LYS N N 15 120.630 0.064 . 1 . . . . 349 K N . 15998 1 379 . 1 1 138 138 GLN H H 1 8.233 0.003 . 1 . . . . 350 Q HN . 15998 1 380 . 1 1 138 138 GLN CA C 13 53.457 0.345 . 1 . . . . 350 Q CA . 15998 1 381 . 1 1 138 138 GLN N N 15 123.335 0.064 . 1 . . . . 350 Q N . 15998 1 382 . 1 1 140 140 VAL H H 1 8.373 0.003 . 1 . . . . 352 V HN . 15998 1 383 . 1 1 140 140 VAL N N 15 122.157 0.064 . 1 . . . . 352 V N . 15998 1 stop_ save_