data_19423 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19423 _Entry.Title ; Solution structure of the Vav1 SH2 domain complexed with a Syk-derived singly phosphorylated peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-08-13 _Entry.Accession_date 2013-08-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Chih-Hong Chen . . . 19423 2 Dan Piraner . . . 19423 3 Nina Gorenstein . M. . 19423 4 Robert Geahlen . L. . 19423 5 Carol Post . B. . 19423 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19423 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'B CELL SIGNALING PROTEIN' . 19423 PHOSPHOPEPTIDE . 19423 'PHOSPHORYLATED PEPTIDE' . 19423 'PHOSPHOTYROSINE BINDING DOMAIN' . 19423 'PROTEIN-PEPTIDE COMPLEX' . 19423 'SIGNALING PROTEIN' . 19423 'SYK KINASE' . 19423 'TYROSINE KINASE' . 19423 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 19423 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 315 19423 '15N chemical shifts' 92 19423 '1H chemical shifts' 681 19423 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 . . 2013-10-03 2013-08-13 update BMRB 'update entry citation' 19423 1 . . 2013-08-26 2013-08-13 original author 'original release' 19423 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19423 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23955592 _Citation.Full_citation . _Citation.Title 'Differential recognition of syk-binding sites by each of the two phosphotyrosine-binding pockets of the Vav SH2 domain.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full Biopolymers _Citation.Journal_volume 99 _Citation.Journal_issue 11 _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 897 _Citation.Page_last 907 _Citation.Year 2013 _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 Chih-Hong Chen . . . 19423 1 2 Dan Piraner . . . 19423 1 3 Nina Gorenstein . M. . 19423 1 4 Robert Geahlen . L. . 19423 1 5 Carol 'Beth Post' . . . 19423 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19423 _Assembly.ID 1 _Assembly.Name 'Vav1 SH2 domain complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Vav1 SH2 domain binding pocket_1' 1 $entity_1 A . yes native no no . . . 19423 1 2 'Vav1 SH2 domain binding pocket_2' 2 $entity_2 B . yes native no no . . . 19423 1 3 entity_PTR 3 $entity_PTR C . no native no no . . . 19423 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 19423 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HMQDLSVHLWYAGPMERAGA ESILANRSDGTFLVRQRVKD AAEFAISIKYNVEVKHIKIM TAEGLYRITEKKAFRGLTEL VEFYQQNSLKDCFKSLDTTL QFPFKE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 106 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12335.253 _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 17632 . entity_1 . . . . . 100.00 107 100.00 100.00 2.82e-72 . . . . 19423 1 2 no PDB 2CRH . "Solution Structure Of The Sh2 Domain Of Human Proto- Oncogene Protein Vav1" . . . . . 98.11 138 100.00 100.00 4.95e-70 . . . . 19423 1 3 no PDB 2LCT . "Solution Structure Of The Vav1 Sh2 Domain Complexed With A Syk-Derived Doubly Phosphorylated Peptide" . . . . . 100.00 107 100.00 100.00 2.82e-72 . . . . 19423 1 4 no PDB 2MC1 . "Solution Structure Of The Vav1 Sh2 Domain Complexed With A Syk-derived Singly Phosphorylated Peptide" . . . . . 100.00 107 100.00 100.00 2.82e-72 . . . . 19423 1 5 no PDB 2ROR . "Solution Structure Of The Vav1 Sh2 Domain Complexed With A Tyrosine-Phosphorylated Peptide From Slp76" . . . . . 98.11 138 100.00 100.00 4.95e-70 . . . . 19423 1 6 no DBJ BAG36112 . "unnamed protein product [Homo sapiens]" . . . . . 98.11 845 100.00 100.00 6.58e-63 . . . . 19423 1 7 no DBJ BAG62721 . "unnamed protein product [Homo sapiens]" . . . . . 98.11 748 100.00 100.00 5.32e-63 . . . . 19423 1 8 no DBJ BAJ21026 . "vav 1 guanine nucleotide exchange factor [synthetic construct]" . . . . . 98.11 845 100.00 100.00 6.78e-63 . . . . 19423 1 9 no EMBL CAA34383 . "VAV [Homo sapiens]" . . . . . 99.06 797 98.10 99.05 4.33e-61 . . . . 19423 1 10 no EMBL CAA58783 . "VAV [Homo sapiens]" . . . . . 98.11 539 100.00 100.00 2.10e-64 . . . . 19423 1 11 no GB AAC25011 . "vav protein [Homo sapiens]" . . . . . 98.11 845 100.00 100.00 6.78e-63 . . . . 19423 1 12 no GB AAH13361 . "VAV1 protein [Homo sapiens]" . . . . . 98.11 790 100.00 100.00 5.75e-63 . . . . 19423 1 13 no GB AAI23647 . "Vav 1 guanine nucleotide exchange factor [Bos taurus]" . . . . . 98.11 844 99.04 99.04 2.67e-62 . . . . 19423 1 14 no GB AIC59346 . "VAV1, partial [synthetic construct]" . . . . . 98.11 790 100.00 100.00 5.75e-63 . . . . 19423 1 15 no GB EAW69057 . "vav 1 oncogene, isoform CRA_a [Homo sapiens]" . . . . . 98.11 787 100.00 100.00 6.04e-63 . . . . 19423 1 16 no REF NP_001071542 . "proto-oncogene vav [Bos taurus]" . . . . . 98.11 844 99.04 99.04 2.67e-62 . . . . 19423 1 17 no REF NP_001245135 . "proto-oncogene vav isoform 2 [Homo sapiens]" . . . . . 98.11 823 100.00 100.00 6.50e-63 . . . . 19423 1 18 no REF NP_001245136 . "proto-oncogene vav isoform 3 [Homo sapiens]" . . . . . 98.11 813 100.00 100.00 7.53e-63 . . . . 19423 1 19 no REF NP_001254762 . "proto-oncogene vav [Sus scrofa]" . . . . . 98.11 845 97.12 97.12 5.80e-61 . . . . 19423 1 20 no REF NP_005419 . "proto-oncogene vav isoform 1 [Homo sapiens]" . . . . . 98.11 845 100.00 100.00 6.78e-63 . . . . 19423 1 21 no SP P15498 . "RecName: Full=Proto-oncogene vav" . . . . . 98.11 845 100.00 100.00 6.78e-63 . . . . 19423 1 22 no SP Q08DN7 . "RecName: Full=Proto-oncogene vav" . . . . . 98.11 844 99.04 99.04 2.67e-62 . . . . 19423 1 23 no TPG DAA27902 . "TPA: proto-oncogene vav-like [Bos taurus]" . . . . . 98.11 249 99.04 99.04 4.82e-67 . . . . 19423 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 1 662 HIS . 19423 1 2 663 MET . 19423 1 3 664 GLN . 19423 1 4 665 ASP . 19423 1 5 666 LEU . 19423 1 6 667 SER . 19423 1 7 668 VAL . 19423 1 8 669 HIS . 19423 1 9 670 LEU . 19423 1 10 671 TRP . 19423 1 11 672 TYR . 19423 1 12 673 ALA . 19423 1 13 674 GLY . 19423 1 14 675 PRO . 19423 1 15 676 MET . 19423 1 16 677 GLU . 19423 1 17 678 ARG . 19423 1 18 679 ALA . 19423 1 19 680 GLY . 19423 1 20 681 ALA . 19423 1 21 682 GLU . 19423 1 22 683 SER . 19423 1 23 684 ILE . 19423 1 24 685 LEU . 19423 1 25 686 ALA . 19423 1 26 687 ASN . 19423 1 27 688 ARG . 19423 1 28 689 SER . 19423 1 29 690 ASP . 19423 1 30 691 GLY . 19423 1 31 692 THR . 19423 1 32 693 PHE . 19423 1 33 694 LEU . 19423 1 34 695 VAL . 19423 1 35 696 ARG . 19423 1 36 697 GLN . 19423 1 37 698 ARG . 19423 1 38 699 VAL . 19423 1 39 700 LYS . 19423 1 40 701 ASP . 19423 1 41 702 ALA . 19423 1 42 703 ALA . 19423 1 43 704 GLU . 19423 1 44 705 PHE . 19423 1 45 706 ALA . 19423 1 46 707 ILE . 19423 1 47 708 SER . 19423 1 48 709 ILE . 19423 1 49 710 LYS . 19423 1 50 711 TYR . 19423 1 51 712 ASN . 19423 1 52 713 VAL . 19423 1 53 714 GLU . 19423 1 54 715 VAL . 19423 1 55 716 LYS . 19423 1 56 717 HIS . 19423 1 57 718 ILE . 19423 1 58 719 LYS . 19423 1 59 720 ILE . 19423 1 60 721 MET . 19423 1 61 722 THR . 19423 1 62 723 ALA . 19423 1 63 724 GLU . 19423 1 64 725 GLY . 19423 1 65 726 LEU . 19423 1 66 727 TYR . 19423 1 67 728 ARG . 19423 1 68 729 ILE . 19423 1 69 730 THR . 19423 1 70 731 GLU . 19423 1 71 732 LYS . 19423 1 72 733 LYS . 19423 1 73 734 ALA . 19423 1 74 735 PHE . 19423 1 75 736 ARG . 19423 1 76 737 GLY . 19423 1 77 738 LEU . 19423 1 78 739 THR . 19423 1 79 740 GLU . 19423 1 80 741 LEU . 19423 1 81 742 VAL . 19423 1 82 743 GLU . 19423 1 83 744 PHE . 19423 1 84 745 TYR . 19423 1 85 746 GLN . 19423 1 86 747 GLN . 19423 1 87 748 ASN . 19423 1 88 749 SER . 19423 1 89 750 LEU . 19423 1 90 751 LYS . 19423 1 91 752 ASP . 19423 1 92 753 CYS . 19423 1 93 754 PHE . 19423 1 94 755 LYS . 19423 1 95 756 SER . 19423 1 96 757 LEU . 19423 1 97 758 ASP . 19423 1 98 759 THR . 19423 1 99 760 THR . 19423 1 100 761 LEU . 19423 1 101 762 GLN . 19423 1 102 763 PHE . 19423 1 103 764 PRO . 19423 1 104 765 PHE . 19423 1 105 766 LYS . 19423 1 106 767 GLU . 19423 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 . HIS 1 1 19423 1 . MET 2 2 19423 1 . GLN 3 3 19423 1 . ASP 4 4 19423 1 . LEU 5 5 19423 1 . SER 6 6 19423 1 . VAL 7 7 19423 1 . HIS 8 8 19423 1 . LEU 9 9 19423 1 . TRP 10 10 19423 1 . TYR 11 11 19423 1 . ALA 12 12 19423 1 . GLY 13 13 19423 1 . PRO 14 14 19423 1 . MET 15 15 19423 1 . GLU 16 16 19423 1 . ARG 17 17 19423 1 . ALA 18 18 19423 1 . GLY 19 19 19423 1 . ALA 20 20 19423 1 . GLU 21 21 19423 1 . SER 22 22 19423 1 . ILE 23 23 19423 1 . LEU 24 24 19423 1 . ALA 25 25 19423 1 . ASN 26 26 19423 1 . ARG 27 27 19423 1 . SER 28 28 19423 1 . ASP 29 29 19423 1 . GLY 30 30 19423 1 . THR 31 31 19423 1 . PHE 32 32 19423 1 . LEU 33 33 19423 1 . VAL 34 34 19423 1 . ARG 35 35 19423 1 . GLN 36 36 19423 1 . ARG 37 37 19423 1 . VAL 38 38 19423 1 . LYS 39 39 19423 1 . ASP 40 40 19423 1 . ALA 41 41 19423 1 . ALA 42 42 19423 1 . GLU 43 43 19423 1 . PHE 44 44 19423 1 . ALA 45 45 19423 1 . ILE 46 46 19423 1 . SER 47 47 19423 1 . ILE 48 48 19423 1 . LYS 49 49 19423 1 . TYR 50 50 19423 1 . ASN 51 51 19423 1 . VAL 52 52 19423 1 . GLU 53 53 19423 1 . VAL 54 54 19423 1 . LYS 55 55 19423 1 . HIS 56 56 19423 1 . ILE 57 57 19423 1 . LYS 58 58 19423 1 . ILE 59 59 19423 1 . MET 60 60 19423 1 . THR 61 61 19423 1 . ALA 62 62 19423 1 . GLU 63 63 19423 1 . GLY 64 64 19423 1 . LEU 65 65 19423 1 . TYR 66 66 19423 1 . ARG 67 67 19423 1 . ILE 68 68 19423 1 . THR 69 69 19423 1 . GLU 70 70 19423 1 . LYS 71 71 19423 1 . LYS 72 72 19423 1 . ALA 73 73 19423 1 . PHE 74 74 19423 1 . ARG 75 75 19423 1 . GLY 76 76 19423 1 . LEU 77 77 19423 1 . THR 78 78 19423 1 . GLU 79 79 19423 1 . LEU 80 80 19423 1 . VAL 81 81 19423 1 . GLU 82 82 19423 1 . PHE 83 83 19423 1 . TYR 84 84 19423 1 . GLN 85 85 19423 1 . GLN 86 86 19423 1 . ASN 87 87 19423 1 . SER 88 88 19423 1 . LEU 89 89 19423 1 . LYS 90 90 19423 1 . ASP 91 91 19423 1 . CYS 92 92 19423 1 . PHE 93 93 19423 1 . LYS 94 94 19423 1 . SER 95 95 19423 1 . LEU 96 96 19423 1 . ASP 97 97 19423 1 . THR 98 98 19423 1 . THR 99 99 19423 1 . LEU 100 100 19423 1 . GLN 101 101 19423 1 . PHE 102 102 19423 1 . PRO 103 103 19423 1 . PHE 104 104 19423 1 . LYS 105 105 19423 1 . GLU 106 106 19423 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 19423 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code DTEVYESPXADPE _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1594.495 _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 1 338 ASP . 19423 2 2 339 THR . 19423 2 3 340 GLU . 19423 2 4 341 VAL . 19423 2 5 342 TYR . 19423 2 6 343 GLU . 19423 2 7 344 SER . 19423 2 8 345 PRO . 19423 2 9 346 PTR . 19423 2 10 347 ALA . 19423 2 11 348 ASP . 19423 2 12 349 PRO . 19423 2 13 350 GLU . 19423 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASP 1 1 19423 2 . THR 2 2 19423 2 . GLU 3 3 19423 2 . VAL 4 4 19423 2 . TYR 5 5 19423 2 . GLU 6 6 19423 2 . SER 7 7 19423 2 . PRO 8 8 19423 2 . PTR 9 9 19423 2 . ALA 10 10 19423 2 . ASP 11 11 19423 2 . PRO 12 12 19423 2 . GLU 13 13 19423 2 stop_ save_ save_entity_PTR _Entity.Sf_category entity _Entity.Sf_framecode entity_PTR _Entity.Entry_ID 19423 _Entity.ID 3 _Entity.BMRB_code PTR _Entity.Name O-PHOSPHOTYROSINE _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID PTR _Entity.Nonpolymer_comp_label $chem_comp_PTR _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 261.168 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID O-PHOSPHOTYROSINE BMRB 19423 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID O-PHOSPHOTYROSINE BMRB 19423 3 PTR 'Three letter code' 19423 3 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 1 PTR $chem_comp_PTR 19423 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 PTR C 19423 3 2 1 PTR CA 19423 3 3 1 PTR CB 19423 3 4 1 PTR CD1 19423 3 5 1 PTR CD2 19423 3 6 1 PTR CE1 19423 3 7 1 PTR CE2 19423 3 8 1 PTR CG 19423 3 9 1 PTR CZ 19423 3 10 1 PTR H 19423 3 11 1 PTR HA 19423 3 12 1 PTR HB2 19423 3 13 1 PTR HB3 19423 3 14 1 PTR HD1 19423 3 15 1 PTR HD2 19423 3 16 1 PTR HE1 19423 3 17 1 PTR HE2 19423 3 18 1 PTR HN2 19423 3 19 1 PTR HO2P 19423 3 20 1 PTR HO3P 19423 3 21 1 PTR HXT 19423 3 22 1 PTR N 19423 3 23 1 PTR O 19423 3 24 1 PTR O1P 19423 3 25 1 PTR O2P 19423 3 26 1 PTR O3P 19423 3 27 1 PTR OH 19423 3 28 1 PTR OXT 19423 3 29 1 PTR P 19423 3 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 19423 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19423 1 2 2 $entity_2 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 19423 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 19423 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . PETTEV411 . . . . . . 19423 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19423 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PTR _Chem_comp.Entry_ID 19423 _Chem_comp.ID PTR _Chem_comp.Provenance PDB _Chem_comp.Name O-PHOSPHOTYROSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PTR _Chem_comp.PDB_code PTR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code PTR _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 17 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 _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 TYR _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 PHOSPHONOTYROSINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H12 N O6 P' _Chem_comp.Formula_weight 261.168 _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 no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 19423 PTR c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19423 PTR DCWXELXMIBXGTH-QMMMGPOBSA-N InChIKey InChI 1.03 19423 PTR InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 InChI InChI 1.03 19423 PTR N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 19423 PTR N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES CACTVS 3.341 19423 PTR O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O SMILES ACDLabs 10.04 19423 PTR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19423 PTR O-phosphono-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 19423 PTR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 46.366 . 11.139 . -0.665 . 1.298 0.975 3.302 1 . 19423 PTR CA CA CA CA . C . . S 0 . . . 1 no no . . . . 44.969 . 11.616 . -0.749 . -0.036 0.399 3.512 2 . 19423 PTR C C C C . C . . N 0 . . . 1 no no . . . . 44.978 . 13.010 . -1.358 . -0.148 -0.106 4.928 3 . 19423 PTR O O O O . O . . N 0 . . . 1 no no . . . . 43.891 . 13.514 . -1.708 . 0.833 -0.507 5.505 4 . 19423 PTR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 46.088 . 13.575 . -1.497 . -1.339 -0.110 5.546 5 . 19423 PTR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 44.332 . 11.618 . 0.644 . -0.250 -0.760 2.538 6 . 19423 PTR CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 44.885 . 12.640 . 1.620 . -0.138 -0.254 1.123 7 . 19423 PTR CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 45.913 . 12.302 . 2.506 . 1.089 -0.250 0.487 8 . 19423 PTR CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 44.319 . 13.921 . 1.716 . -1.264 0.198 0.461 9 . 19423 PTR CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 46.364 . 13.214 . 3.480 . 1.194 0.212 -0.810 10 . 19423 PTR CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 44.753 . 14.849 . 2.683 . -1.163 0.668 -0.834 11 . 19423 PTR CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 45.772 . 14.487 . 3.562 . 0.067 0.673 -1.474 12 . 19423 PTR OH OH OH OH . O . . N 0 . . . 1 no no . . . . 46.216 . 15.385 . 4.594 . 0.168 1.129 -2.750 13 . 19423 PTR P P P P . P . . N 0 . . . 1 no no . . . . 45.382 . 15.884 . 5.757 . -0.065 -0.136 -3.717 14 . 19423 PTR O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 44.096 . 16.422 . 5.355 . -1.409 -0.705 -3.467 15 . 19423 PTR O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 46.274 . 16.938 . 6.218 . 0.040 0.334 -5.253 16 . 19423 PTR O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 45.279 . 14.830 . 6.778 . 1.053 -1.253 -3.419 17 . 19423 PTR H H H 1HN . H . . N 0 . . . 1 no no . . . . 46.360 . 10.204 . -0.256 . 1.963 0.235 3.473 18 . 19423 PTR HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 46.972 . 11.785 . -0.159 . 1.365 1.204 2.322 19 . 19423 PTR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 44.360 . 10.939 . -1.392 . -0.793 1.164 3.339 20 . 19423 PTR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 46.093 . 14.445 . -1.877 . -1.411 -0.435 6.454 21 . 19423 PTR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 43.226 . 11.735 . 0.556 . 0.506 -1.525 2.711 22 . 19423 PTR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 44.388 . 10.597 . 1.089 . -1.241 -1.187 2.694 23 . 19423 PTR HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 46.374 . 11.302 . 2.435 . 1.966 -0.609 1.004 24 . 19423 PTR HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 43.515 . 14.204 . 1.015 . -2.222 0.194 0.959 25 . 19423 PTR HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 47.174 . 12.933 . 4.173 . 2.154 0.216 -1.306 26 . 19423 PTR HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 44.298 . 15.851 . 2.751 . -2.041 1.026 -1.349 27 . 19423 PTR HO2P HO2P HO2P PHO2 . H . . N 0 . . . 0 no no . . . . 45.751 . 17.250 . 6.947 . -0.105 -0.451 -5.797 28 . 19423 PTR HO3P HO3P HO3P PHO3 . H . . N 0 . . . 0 no no . . . . 44.756 . 15.142 . 7.507 . 1.911 -0.843 -3.593 29 . 19423 PTR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 19423 PTR 2 . SING N H no N 2 . 19423 PTR 3 . SING N HN2 no N 3 . 19423 PTR 4 . SING CA C no N 4 . 19423 PTR 5 . SING CA CB no N 5 . 19423 PTR 6 . SING CA HA no N 6 . 19423 PTR 7 . DOUB C O no N 7 . 19423 PTR 8 . SING C OXT no N 8 . 19423 PTR 9 . SING OXT HXT no N 9 . 19423 PTR 10 . SING CB CG no N 10 . 19423 PTR 11 . SING CB HB2 no N 11 . 19423 PTR 12 . SING CB HB3 no N 12 . 19423 PTR 13 . DOUB CG CD1 yes N 13 . 19423 PTR 14 . SING CG CD2 yes N 14 . 19423 PTR 15 . SING CD1 CE1 yes N 15 . 19423 PTR 16 . SING CD1 HD1 no N 16 . 19423 PTR 17 . DOUB CD2 CE2 yes N 17 . 19423 PTR 18 . SING CD2 HD2 no N 18 . 19423 PTR 19 . DOUB CE1 CZ yes N 19 . 19423 PTR 20 . SING CE1 HE1 no N 20 . 19423 PTR 21 . SING CE2 CZ yes N 21 . 19423 PTR 22 . SING CE2 HE2 no N 22 . 19423 PTR 23 . SING CZ OH no N 23 . 19423 PTR 24 . SING OH P no N 24 . 19423 PTR 25 . DOUB P O1P no N 25 . 19423 PTR 26 . SING P O2P no N 26 . 19423 PTR 27 . SING P O3P no N 27 . 19423 PTR 28 . SING O2P HO2P no N 28 . 19423 PTR 29 . SING O3P HO3P no N 29 . 19423 PTR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19423 _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 entity_1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 19423 1 2 entity_2 'natural abundance' . . 2 $entity_2 . . 1 . . mM . . . . 19423 1 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 19423 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19423 1 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 19423 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 19423 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19423 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19423 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 19423 _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' 120 . mM 19423 1 pH 7 . pH 19423 1 pressure 1 . atm 19423 1 temperature 298 . K 19423 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19423 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19423 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19423 1 'structure solution' 19423 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19423 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19423 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19423 2 'structure solution' 19423 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 19423 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 19423 _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 . 800 . . . 19423 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 19423 _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 . . . . . . . . . . . . . . . . 19423 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19423 1 3 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19423 1 4 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19423 1 5 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19423 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19423 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19423 1 8 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19423 1 9 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19423 1 10 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19423 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 19423 _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 water protons . . . . ppm 0 na indirect 0.101329118 . . . . . . . . . 19423 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . . . . . 19423 1 N 15 water protons . . . . ppm 0 na indirect 0.251449530 . . . . . . . . . 19423 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 19423 _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 '3D HCCH-TOCSY' . . . 19423 1 2 '3D H(CCO)NH' . . . 19423 1 3 '3D C(CO)NH' . . . 19423 1 4 '2D 1H-15N HSQC' . . . 19423 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 HIS HA H 1 4.626 0.002 . 1 . . . A 662 HIS HA . 19423 1 2 . 1 1 1 1 HIS HB2 H 1 3.092 0.001 . 2 . . . A 662 HIS HB2 . 19423 1 3 . 1 1 1 1 HIS HB3 H 1 3.069 0.002 . 2 . . . A 662 HIS HB3 . 19423 1 4 . 1 1 1 1 HIS HD2 H 1 7.005 0.005 . 1 . . . A 662 HIS HD2 . 19423 1 5 . 1 1 1 1 HIS HE1 H 1 7.801 0.003 . 1 . . . A 662 HIS HE1 . 19423 1 6 . 1 1 1 1 HIS CA C 13 56.778 0.054 . 1 . . . A 662 HIS CA . 19423 1 7 . 1 1 1 1 HIS CB C 13 31.154 0.047 . 1 . . . A 662 HIS CB . 19423 1 8 . 1 1 1 1 HIS CD2 C 13 119.828 0.243 . 1 . . . A 662 HIS CD2 . 19423 1 9 . 1 1 1 1 HIS CE1 C 13 138.538 0.3 . 1 . . . A 662 HIS CE1 . 19423 1 10 . 1 1 2 2 MET HA H 1 4.393 0.001 . 1 . . . A 663 MET HA . 19423 1 11 . 1 1 2 2 MET HB2 H 1 2.03 0.005 . 2 . . . A 663 MET HB2 . 19423 1 12 . 1 1 2 2 MET HB3 H 1 1.976 0.013 . 2 . . . A 663 MET HB3 . 19423 1 13 . 1 1 2 2 MET HG2 H 1 2.541 0.004 . 2 . . . A 663 MET HG2 . 19423 1 14 . 1 1 2 2 MET HG3 H 1 2.466 0.002 . 2 . . . A 663 MET HG3 . 19423 1 15 . 1 1 2 2 MET CA C 13 55.716 0.053 . 1 . . . A 663 MET CA . 19423 1 16 . 1 1 2 2 MET CB C 13 32.531 0.069 . 1 . . . A 663 MET CB . 19423 1 17 . 1 1 2 2 MET CG C 13 31.985 0.078 . 1 . . . A 663 MET CG . 19423 1 18 . 1 1 3 3 GLN H H 1 8.347 0.02 . 1 . . . A 664 GLN H . 19423 1 19 . 1 1 3 3 GLN HA H 1 4.194 0.001 . 1 . . . A 664 GLN HA . 19423 1 20 . 1 1 3 3 GLN HB2 H 1 1.969 0.006 . 2 . . . A 664 GLN HB2 . 19423 1 21 . 1 1 3 3 GLN HB3 H 1 1.943 0.002 . 2 . . . A 664 GLN HB3 . 19423 1 22 . 1 1 3 3 GLN CA C 13 56.303 0.032 . 1 . . . A 664 GLN CA . 19423 1 23 . 1 1 3 3 GLN CB C 13 29.487 0.061 . 1 . . . A 664 GLN CB . 19423 1 24 . 1 1 3 3 GLN CG C 13 33.928 0.014 . 1 . . . A 664 GLN CG . 19423 1 25 . 1 1 3 3 GLN N N 15 121.461 0.2 . 1 . . . A 664 GLN N . 19423 1 26 . 1 1 4 4 ASP H H 1 8.265 0.02 . 1 . . . A 665 ASP H . 19423 1 27 . 1 1 4 4 ASP HA H 1 4.498 0.002 . 1 . . . A 665 ASP HA . 19423 1 28 . 1 1 4 4 ASP HB2 H 1 2.704 0.006 . 2 . . . A 665 ASP HB2 . 19423 1 29 . 1 1 4 4 ASP HB3 H 1 2.573 0.005 . 2 . . . A 665 ASP HB3 . 19423 1 30 . 1 1 4 4 ASP CA C 13 54.025 0.031 . 1 . . . A 665 ASP CA . 19423 1 31 . 1 1 4 4 ASP CB C 13 40.688 0.121 . 1 . . . A 665 ASP CB . 19423 1 32 . 1 1 4 4 ASP N N 15 121.497 0.2 . 1 . . . A 665 ASP N . 19423 1 33 . 1 1 5 5 LEU H H 1 8.092 0.02 . 1 . . . A 666 LEU H . 19423 1 34 . 1 1 5 5 LEU HA H 1 3.897 0.001 . 1 . . . A 666 LEU HA . 19423 1 35 . 1 1 5 5 LEU HB2 H 1 0.796 0.006 . 2 . . . A 666 LEU HB2 . 19423 1 36 . 1 1 5 5 LEU HB3 H 1 0.48 0.003 . 2 . . . A 666 LEU HB3 . 19423 1 37 . 1 1 5 5 LEU HG H 1 1.387 0.003 . 1 . . . A 666 LEU HG . 19423 1 38 . 1 1 5 5 LEU HD11 H 1 0.485 0.003 . 2 . . . A 666 LEU HD11 . 19423 1 39 . 1 1 5 5 LEU HD12 H 1 0.485 0.003 . 2 . . . A 666 LEU HD12 . 19423 1 40 . 1 1 5 5 LEU HD13 H 1 0.485 0.003 . 2 . . . A 666 LEU HD13 . 19423 1 41 . 1 1 5 5 LEU HD21 H 1 0.593 0.003 . 2 . . . A 666 LEU HD21 . 19423 1 42 . 1 1 5 5 LEU HD22 H 1 0.593 0.003 . 2 . . . A 666 LEU HD22 . 19423 1 43 . 1 1 5 5 LEU HD23 H 1 0.593 0.003 . 2 . . . A 666 LEU HD23 . 19423 1 44 . 1 1 5 5 LEU CA C 13 55.68 0.099 . 1 . . . A 666 LEU CA . 19423 1 45 . 1 1 5 5 LEU CB C 13 40.822 0.046 . 1 . . . A 666 LEU CB . 19423 1 46 . 1 1 5 5 LEU CG C 13 26.382 0.052 . 1 . . . A 666 LEU CG . 19423 1 47 . 1 1 5 5 LEU CD1 C 13 26.067 0.111 . 2 . . . A 666 LEU CD1 . 19423 1 48 . 1 1 5 5 LEU CD2 C 13 22.926 0.05 . 2 . . . A 666 LEU CD2 . 19423 1 49 . 1 1 5 5 LEU N N 15 123.706 0.2 . 1 . . . A 666 LEU N . 19423 1 50 . 1 1 6 6 SER H H 1 7.959 0.02 . 1 . . . A 667 SER H . 19423 1 51 . 1 1 6 6 SER HA H 1 4.138 0.02 . 1 . . . A 667 SER HA . 19423 1 52 . 1 1 6 6 SER CB C 13 63.099 0.3 . 1 . . . A 667 SER CB . 19423 1 53 . 1 1 6 6 SER N N 15 111.906 0.2 . 1 . . . A 667 SER N . 19423 1 54 . 1 1 7 7 VAL H H 1 6.671 0.02 . 1 . . . A 668 VAL H . 19423 1 55 . 1 1 7 7 VAL HA H 1 3.809 0.001 . 1 . . . A 668 VAL HA . 19423 1 56 . 1 1 7 7 VAL HB H 1 1.861 0.003 . 1 . . . A 668 VAL HB . 19423 1 57 . 1 1 7 7 VAL HG11 H 1 0.564 0.001 . 2 . . . A 668 VAL HG11 . 19423 1 58 . 1 1 7 7 VAL HG12 H 1 0.564 0.001 . 2 . . . A 668 VAL HG12 . 19423 1 59 . 1 1 7 7 VAL HG13 H 1 0.564 0.001 . 2 . . . A 668 VAL HG13 . 19423 1 60 . 1 1 7 7 VAL HG21 H 1 0.332 0.001 . 2 . . . A 668 VAL HG21 . 19423 1 61 . 1 1 7 7 VAL HG22 H 1 0.332 0.001 . 2 . . . A 668 VAL HG22 . 19423 1 62 . 1 1 7 7 VAL HG23 H 1 0.332 0.001 . 2 . . . A 668 VAL HG23 . 19423 1 63 . 1 1 7 7 VAL CA C 13 62.152 0.039 . 1 . . . A 668 VAL CA . 19423 1 64 . 1 1 7 7 VAL CB C 13 31.112 0.05 . 1 . . . A 668 VAL CB . 19423 1 65 . 1 1 7 7 VAL CG1 C 13 20.297 0.025 . 2 . . . A 668 VAL CG1 . 19423 1 66 . 1 1 7 7 VAL CG2 C 13 18.343 0.032 . 2 . . . A 668 VAL CG2 . 19423 1 67 . 1 1 7 7 VAL N N 15 114.51 0.2 . 1 . . . A 668 VAL N . 19423 1 68 . 1 1 8 8 HIS H H 1 7.21 0.02 . 1 . . . A 669 HIS H . 19423 1 69 . 1 1 8 8 HIS HA H 1 4.24 0.002 . 1 . . . A 669 HIS HA . 19423 1 70 . 1 1 8 8 HIS HB2 H 1 1.728 0.006 . 2 . . . A 669 HIS HB2 . 19423 1 71 . 1 1 8 8 HIS HB3 H 1 0.783 0.003 . 2 . . . A 669 HIS HB3 . 19423 1 72 . 1 1 8 8 HIS HD2 H 1 6.48 0.008 . 1 . . . A 669 HIS HD2 . 19423 1 73 . 1 1 8 8 HIS HE1 H 1 7.731 0.02 . 1 . . . A 669 HIS HE1 . 19423 1 74 . 1 1 8 8 HIS CA C 13 55.665 0.048 . 1 . . . A 669 HIS CA . 19423 1 75 . 1 1 8 8 HIS CB C 13 29.748 0.071 . 1 . . . A 669 HIS CB . 19423 1 76 . 1 1 8 8 HIS CD2 C 13 120.308 0.222 . 1 . . . A 669 HIS CD2 . 19423 1 77 . 1 1 8 8 HIS CE1 C 13 138.475 0.3 . 1 . . . A 669 HIS CE1 . 19423 1 78 . 1 1 8 8 HIS N N 15 120.261 0.2 . 1 . . . A 669 HIS N . 19423 1 79 . 1 1 9 9 LEU H H 1 9.109 0.02 . 1 . . . A 670 LEU H . 19423 1 80 . 1 1 9 9 LEU HA H 1 3.874 0.009 . 1 . . . A 670 LEU HA . 19423 1 81 . 1 1 9 9 LEU HB2 H 1 1.577 0.006 . 2 . . . A 670 LEU HB2 . 19423 1 82 . 1 1 9 9 LEU HB3 H 1 1.393 0.004 . 2 . . . A 670 LEU HB3 . 19423 1 83 . 1 1 9 9 LEU HG H 1 1.669 0.003 . 1 . . . A 670 LEU HG . 19423 1 84 . 1 1 9 9 LEU HD11 H 1 0.869 0.004 . 2 . . . A 670 LEU HD11 . 19423 1 85 . 1 1 9 9 LEU HD12 H 1 0.869 0.004 . 2 . . . A 670 LEU HD12 . 19423 1 86 . 1 1 9 9 LEU HD13 H 1 0.869 0.004 . 2 . . . A 670 LEU HD13 . 19423 1 87 . 1 1 9 9 LEU HD21 H 1 0.653 0.004 . 2 . . . A 670 LEU HD21 . 19423 1 88 . 1 1 9 9 LEU HD22 H 1 0.653 0.004 . 2 . . . A 670 LEU HD22 . 19423 1 89 . 1 1 9 9 LEU HD23 H 1 0.653 0.004 . 2 . . . A 670 LEU HD23 . 19423 1 90 . 1 1 9 9 LEU CA C 13 56.523 0.128 . 1 . . . A 670 LEU CA . 19423 1 91 . 1 1 9 9 LEU CB C 13 41.324 0.056 . 1 . . . A 670 LEU CB . 19423 1 92 . 1 1 9 9 LEU CG C 13 27.23 0.095 . 1 . . . A 670 LEU CG . 19423 1 93 . 1 1 9 9 LEU CD1 C 13 25.46 0.115 . 2 . . . A 670 LEU CD1 . 19423 1 94 . 1 1 9 9 LEU CD2 C 13 22.338 0.055 . 2 . . . A 670 LEU CD2 . 19423 1 95 . 1 1 9 9 LEU N N 15 123.545 0.2 . 1 . . . A 670 LEU N . 19423 1 96 . 1 1 10 10 TRP H H 1 6.363 0.02 . 1 . . . A 671 TRP H . 19423 1 97 . 1 1 10 10 TRP HA H 1 4.707 0.003 . 1 . . . A 671 TRP HA . 19423 1 98 . 1 1 10 10 TRP HB2 H 1 3.513 0.005 . 2 . . . A 671 TRP HB2 . 19423 1 99 . 1 1 10 10 TRP HB3 H 1 2.466 0.002 . 2 . . . A 671 TRP HB3 . 19423 1 100 . 1 1 10 10 TRP HD1 H 1 7.323 0.005 . 1 . . . A 671 TRP HD1 . 19423 1 101 . 1 1 10 10 TRP HE3 H 1 7.317 0.02 . 1 . . . A 671 TRP HE3 . 19423 1 102 . 1 1 10 10 TRP HZ2 H 1 6.681 0.02 . 1 . . . A 671 TRP HZ2 . 19423 1 103 . 1 1 10 10 TRP HZ3 H 1 6.702 0.02 . 1 . . . A 671 TRP HZ3 . 19423 1 104 . 1 1 10 10 TRP HH2 H 1 7.008 0.02 . 1 . . . A 671 TRP HH2 . 19423 1 105 . 1 1 10 10 TRP CA C 13 53.017 0.047 . 1 . . . A 671 TRP CA . 19423 1 106 . 1 1 10 10 TRP CB C 13 32.982 0.059 . 1 . . . A 671 TRP CB . 19423 1 107 . 1 1 10 10 TRP CD1 C 13 129.276 0.232 . 1 . . . A 671 TRP CD1 . 19423 1 108 . 1 1 10 10 TRP CE3 C 13 120.715 0.3 . 1 . . . A 671 TRP CE3 . 19423 1 109 . 1 1 10 10 TRP CZ2 C 13 115.36 0.3 . 1 . . . A 671 TRP CZ2 . 19423 1 110 . 1 1 10 10 TRP CZ3 C 13 119.869 0.3 . 1 . . . A 671 TRP CZ3 . 19423 1 111 . 1 1 10 10 TRP CH2 C 13 123.285 0.3 . 1 . . . A 671 TRP CH2 . 19423 1 112 . 1 1 10 10 TRP N N 15 107.363 0.2 . 1 . . . A 671 TRP N . 19423 1 113 . 1 1 11 11 TYR H H 1 7.47 0.02 . 1 . . . A 672 TYR H . 19423 1 114 . 1 1 11 11 TYR HA H 1 5.119 0.002 . 1 . . . A 672 TYR HA . 19423 1 115 . 1 1 11 11 TYR HB2 H 1 2.874 0.005 . 2 . . . A 672 TYR HB2 . 19423 1 116 . 1 1 11 11 TYR HB3 H 1 2.408 0.003 . 2 . . . A 672 TYR HB3 . 19423 1 117 . 1 1 11 11 TYR CA C 13 59.397 0.045 . 1 . . . A 672 TYR CA . 19423 1 118 . 1 1 11 11 TYR CB C 13 38.439 0.096 . 1 . . . A 672 TYR CB . 19423 1 119 . 1 1 11 11 TYR N N 15 122.656 0.2 . 1 . . . A 672 TYR N . 19423 1 120 . 1 1 12 12 ALA H H 1 9.121 0.02 . 1 . . . A 673 ALA H . 19423 1 121 . 1 1 12 12 ALA HA H 1 4.564 0.002 . 1 . . . A 673 ALA HA . 19423 1 122 . 1 1 12 12 ALA HB1 H 1 1.131 0.001 . 1 . . . A 673 ALA HB1 . 19423 1 123 . 1 1 12 12 ALA HB2 H 1 1.131 0.001 . 1 . . . A 673 ALA HB2 . 19423 1 124 . 1 1 12 12 ALA HB3 H 1 1.131 0.001 . 1 . . . A 673 ALA HB3 . 19423 1 125 . 1 1 12 12 ALA CA C 13 51.387 0.021 . 1 . . . A 673 ALA CA . 19423 1 126 . 1 1 12 12 ALA CB C 13 22.093 0.035 . 1 . . . A 673 ALA CB . 19423 1 127 . 1 1 12 12 ALA N N 15 129.734 0.2 . 1 . . . A 673 ALA N . 19423 1 128 . 1 1 13 13 GLY H H 1 5.211 0.02 . 1 . . . A 674 GLY H . 19423 1 129 . 1 1 13 13 GLY HA2 H 1 3.475 0.02 . 2 . . . A 674 GLY HA2 . 19423 1 130 . 1 1 13 13 GLY HA3 H 1 4.187 0.001 . 2 . . . A 674 GLY HA3 . 19423 1 131 . 1 1 13 13 GLY CA C 13 44.938 0.043 . 1 . . . A 674 GLY CA . 19423 1 132 . 1 1 13 13 GLY N N 15 103.472 0.2 . 1 . . . A 674 GLY N . 19423 1 133 . 1 1 14 14 PRO HA H 1 5.039 0.003 . 1 . . . A 675 PRO HA . 19423 1 134 . 1 1 14 14 PRO HG2 H 1 2.089 0.007 . 2 . . . A 675 PRO HG2 . 19423 1 135 . 1 1 14 14 PRO HG3 H 1 2.007 0.01 . 2 . . . A 675 PRO HG3 . 19423 1 136 . 1 1 14 14 PRO HD2 H 1 3.696 0.009 . 2 . . . A 675 PRO HD2 . 19423 1 137 . 1 1 14 14 PRO HD3 H 1 3.625 0.008 . 2 . . . A 675 PRO HD3 . 19423 1 138 . 1 1 14 14 PRO CA C 13 62.4 0.082 . 1 . . . A 675 PRO CA . 19423 1 139 . 1 1 14 14 PRO CB C 13 30.129 0.058 . 1 . . . A 675 PRO CB . 19423 1 140 . 1 1 14 14 PRO CG C 13 27.433 0.085 . 1 . . . A 675 PRO CG . 19423 1 141 . 1 1 14 14 PRO CD C 13 49.522 0.035 . 1 . . . A 675 PRO CD . 19423 1 142 . 1 1 15 15 MET H H 1 8.089 0.02 . 1 . . . A 676 MET H . 19423 1 143 . 1 1 15 15 MET HA H 1 4.179 0.004 . 1 . . . A 676 MET HA . 19423 1 144 . 1 1 15 15 MET HB2 H 1 2.018 0.006 . 2 . . . A 676 MET HB2 . 19423 1 145 . 1 1 15 15 MET HB3 H 1 1.374 0.002 . 2 . . . A 676 MET HB3 . 19423 1 146 . 1 1 15 15 MET HG2 H 1 2.606 0.004 . 2 . . . A 676 MET HG2 . 19423 1 147 . 1 1 15 15 MET HG3 H 1 2.347 0.006 . 2 . . . A 676 MET HG3 . 19423 1 148 . 1 1 15 15 MET CA C 13 56.351 0.039 . 1 . . . A 676 MET CA . 19423 1 149 . 1 1 15 15 MET CB C 13 35.743 0.048 . 1 . . . A 676 MET CB . 19423 1 150 . 1 1 15 15 MET CG C 13 30.563 0.073 . 1 . . . A 676 MET CG . 19423 1 151 . 1 1 15 15 MET N N 15 126.281 0.2 . 1 . . . A 676 MET N . 19423 1 152 . 1 1 16 16 GLU H H 1 8.747 0.02 . 1 . . . A 677 GLU H . 19423 1 153 . 1 1 16 16 GLU HA H 1 4.341 0.002 . 1 . . . A 677 GLU HA . 19423 1 154 . 1 1 16 16 GLU HB2 H 1 2.246 0.006 . 2 . . . A 677 GLU HB2 . 19423 1 155 . 1 1 16 16 GLU HB3 H 1 1.932 0.003 . 2 . . . A 677 GLU HB3 . 19423 1 156 . 1 1 16 16 GLU HG2 H 1 2.343 0.002 . 2 . . . A 677 GLU HG2 . 19423 1 157 . 1 1 16 16 GLU HG3 H 1 2.276 0.002 . 2 . . . A 677 GLU HG3 . 19423 1 158 . 1 1 16 16 GLU CA C 13 55.731 0.034 . 1 . . . A 677 GLU CA . 19423 1 159 . 1 1 16 16 GLU CB C 13 30.559 0.056 . 1 . . . A 677 GLU CB . 19423 1 160 . 1 1 16 16 GLU CG C 13 36.666 0.069 . 1 . . . A 677 GLU CG . 19423 1 161 . 1 1 16 16 GLU N N 15 126.079 0.2 . 1 . . . A 677 GLU N . 19423 1 162 . 1 1 17 17 ARG H H 1 9.104 0.02 . 1 . . . A 678 ARG H . 19423 1 163 . 1 1 17 17 ARG HA H 1 3.251 0.004 . 1 . . . A 678 ARG HA . 19423 1 164 . 1 1 17 17 ARG HB2 H 1 1.803 0.008 . 2 . . . A 678 ARG HB2 . 19423 1 165 . 1 1 17 17 ARG HB3 H 1 1.454 0.004 . 2 . . . A 678 ARG HB3 . 19423 1 166 . 1 1 17 17 ARG HG2 H 1 0.941 0.007 . 2 . . . A 678 ARG HG2 . 19423 1 167 . 1 1 17 17 ARG HG3 H 1 0.271 0.006 . 2 . . . A 678 ARG HG3 . 19423 1 168 . 1 1 17 17 ARG HD2 H 1 2.744 0.004 . 2 . . . A 678 ARG HD2 . 19423 1 169 . 1 1 17 17 ARG HD3 H 1 2.679 0.009 . 2 . . . A 678 ARG HD3 . 19423 1 170 . 1 1 17 17 ARG CA C 13 60.814 0.039 . 1 . . . A 678 ARG CA . 19423 1 171 . 1 1 17 17 ARG CB C 13 29.983 0.071 . 1 . . . A 678 ARG CB . 19423 1 172 . 1 1 17 17 ARG CG C 13 27.169 0.113 . 1 . . . A 678 ARG CG . 19423 1 173 . 1 1 17 17 ARG CD C 13 42.771 0.037 . 1 . . . A 678 ARG CD . 19423 1 174 . 1 1 17 17 ARG N N 15 124.055 0.2 . 1 . . . A 678 ARG N . 19423 1 175 . 1 1 18 18 ALA H H 1 8.714 0.02 . 1 . . . A 679 ALA H . 19423 1 176 . 1 1 18 18 ALA HA H 1 4.006 0.001 . 1 . . . A 679 ALA HA . 19423 1 177 . 1 1 18 18 ALA HB1 H 1 1.315 0.003 . 1 . . . A 679 ALA HB1 . 19423 1 178 . 1 1 18 18 ALA HB2 H 1 1.315 0.003 . 1 . . . A 679 ALA HB2 . 19423 1 179 . 1 1 18 18 ALA HB3 H 1 1.315 0.003 . 1 . . . A 679 ALA HB3 . 19423 1 180 . 1 1 18 18 ALA CA C 13 55.179 0.023 . 1 . . . A 679 ALA CA . 19423 1 181 . 1 1 18 18 ALA CB C 13 18.103 0.138 . 1 . . . A 679 ALA CB . 19423 1 182 . 1 1 18 18 ALA N N 15 118.664 0.2 . 1 . . . A 679 ALA N . 19423 1 183 . 1 1 19 19 GLY H H 1 7.243 0.02 . 1 . . . A 680 GLY H . 19423 1 184 . 1 1 19 19 GLY HA2 H 1 3.674 0.002 . 2 . . . A 680 GLY HA2 . 19423 1 185 . 1 1 19 19 GLY HA3 H 1 3.811 0.003 . 2 . . . A 680 GLY HA3 . 19423 1 186 . 1 1 19 19 GLY CA C 13 46.816 0.059 . 1 . . . A 680 GLY CA . 19423 1 187 . 1 1 19 19 GLY N N 15 106.394 0.2 . 1 . . . A 680 GLY N . 19423 1 188 . 1 1 20 20 ALA H H 1 7.596 0.02 . 1 . . . A 681 ALA H . 19423 1 189 . 1 1 20 20 ALA HA H 1 3.963 0.002 . 1 . . . A 681 ALA HA . 19423 1 190 . 1 1 20 20 ALA HB1 H 1 1.292 0.002 . 1 . . . A 681 ALA HB1 . 19423 1 191 . 1 1 20 20 ALA HB2 H 1 1.292 0.002 . 1 . . . A 681 ALA HB2 . 19423 1 192 . 1 1 20 20 ALA HB3 H 1 1.292 0.002 . 1 . . . A 681 ALA HB3 . 19423 1 193 . 1 1 20 20 ALA CA C 13 54.544 0.039 . 1 . . . A 681 ALA CA . 19423 1 194 . 1 1 20 20 ALA CB C 13 18.889 0.102 . 1 . . . A 681 ALA CB . 19423 1 195 . 1 1 20 20 ALA N N 15 124.684 0.2 . 1 . . . A 681 ALA N . 19423 1 196 . 1 1 21 21 GLU H H 1 8.235 0.02 . 1 . . . A 682 GLU H . 19423 1 197 . 1 1 21 21 GLU HA H 1 3.727 0.003 . 1 . . . A 682 GLU HA . 19423 1 198 . 1 1 21 21 GLU HG2 H 1 2.684 0.002 . 2 . . . A 682 GLU HG2 . 19423 1 199 . 1 1 21 21 GLU HG3 H 1 2.044 0.007 . 2 . . . A 682 GLU HG3 . 19423 1 200 . 1 1 21 21 GLU CA C 13 60.292 0.061 . 1 . . . A 682 GLU CA . 19423 1 201 . 1 1 21 21 GLU CB C 13 28.244 0.129 . 1 . . . A 682 GLU CB . 19423 1 202 . 1 1 21 21 GLU CG C 13 37.648 0.065 . 1 . . . A 682 GLU CG . 19423 1 203 . 1 1 21 21 GLU N N 15 115.855 0.2 . 1 . . . A 682 GLU N . 19423 1 204 . 1 1 22 22 SER H H 1 7.761 0.02 . 1 . . . A 683 SER H . 19423 1 205 . 1 1 22 22 SER HA H 1 4.185 0.02 . 1 . . . A 683 SER HA . 19423 1 206 . 1 1 22 22 SER CB C 13 62.858 0.3 . 1 . . . A 683 SER CB . 19423 1 207 . 1 1 22 22 SER N N 15 112.97 0.2 . 1 . . . A 683 SER N . 19423 1 208 . 1 1 23 23 ILE H H 1 7.537 0.02 . 1 . . . A 684 ILE H . 19423 1 209 . 1 1 23 23 ILE HA H 1 3.937 0.003 . 1 . . . A 684 ILE HA . 19423 1 210 . 1 1 23 23 ILE HB H 1 1.711 0.002 . 1 . . . A 684 ILE HB . 19423 1 211 . 1 1 23 23 ILE HG12 H 1 1.561 0.003 . 2 . . . A 684 ILE HG12 . 19423 1 212 . 1 1 23 23 ILE HG21 H 1 0.756 0.001 . 1 . . . A 684 ILE HG21 . 19423 1 213 . 1 1 23 23 ILE HG22 H 1 0.756 0.001 . 1 . . . A 684 ILE HG22 . 19423 1 214 . 1 1 23 23 ILE HG23 H 1 0.756 0.001 . 1 . . . A 684 ILE HG23 . 19423 1 215 . 1 1 23 23 ILE HD11 H 1 0.744 0.001 . 1 . . . A 684 ILE HD11 . 19423 1 216 . 1 1 23 23 ILE HD12 H 1 0.744 0.001 . 1 . . . A 684 ILE HD12 . 19423 1 217 . 1 1 23 23 ILE HD13 H 1 0.744 0.001 . 1 . . . A 684 ILE HD13 . 19423 1 218 . 1 1 23 23 ILE CA C 13 63.728 0.042 . 1 . . . A 684 ILE CA . 19423 1 219 . 1 1 23 23 ILE CB C 13 38.472 0.088 . 1 . . . A 684 ILE CB . 19423 1 220 . 1 1 23 23 ILE CG1 C 13 29.643 0.064 . 1 . . . A 684 ILE CG1 . 19423 1 221 . 1 1 23 23 ILE CG2 C 13 17.885 0.054 . 1 . . . A 684 ILE CG2 . 19423 1 222 . 1 1 23 23 ILE CD1 C 13 13.862 0.022 . 1 . . . A 684 ILE CD1 . 19423 1 223 . 1 1 23 23 ILE N N 15 119.799 0.2 . 1 . . . A 684 ILE N . 19423 1 224 . 1 1 24 24 LEU H H 1 7.456 0.02 . 1 . . . A 685 LEU H . 19423 1 225 . 1 1 24 24 LEU HA H 1 4.145 0.003 . 1 . . . A 685 LEU HA . 19423 1 226 . 1 1 24 24 LEU HB2 H 1 1.653 0.005 . 2 . . . A 685 LEU HB2 . 19423 1 227 . 1 1 24 24 LEU HB3 H 1 1.248 0.006 . 2 . . . A 685 LEU HB3 . 19423 1 228 . 1 1 24 24 LEU HG H 1 1.601 0.006 . 1 . . . A 685 LEU HG . 19423 1 229 . 1 1 24 24 LEU HD11 H 1 0.521 0.002 . 2 . . . A 685 LEU HD11 . 19423 1 230 . 1 1 24 24 LEU HD12 H 1 0.521 0.002 . 2 . . . A 685 LEU HD12 . 19423 1 231 . 1 1 24 24 LEU HD13 H 1 0.521 0.002 . 2 . . . A 685 LEU HD13 . 19423 1 232 . 1 1 24 24 LEU HD21 H 1 0.565 0.008 . 2 . . . A 685 LEU HD21 . 19423 1 233 . 1 1 24 24 LEU HD22 H 1 0.565 0.008 . 2 . . . A 685 LEU HD22 . 19423 1 234 . 1 1 24 24 LEU HD23 H 1 0.565 0.008 . 2 . . . A 685 LEU HD23 . 19423 1 235 . 1 1 24 24 LEU CA C 13 55.314 0.052 . 1 . . . A 685 LEU CA . 19423 1 236 . 1 1 24 24 LEU CB C 13 43.547 0.128 . 1 . . . A 685 LEU CB . 19423 1 237 . 1 1 24 24 LEU CG C 13 26.828 0.083 . 1 . . . A 685 LEU CG . 19423 1 238 . 1 1 24 24 LEU CD1 C 13 26.872 0.056 . 2 . . . A 685 LEU CD1 . 19423 1 239 . 1 1 24 24 LEU CD2 C 13 22.873 0.123 . 2 . . . A 685 LEU CD2 . 19423 1 240 . 1 1 24 24 LEU N N 15 117.098 0.2 . 1 . . . A 685 LEU N . 19423 1 241 . 1 1 25 25 ALA H H 1 7.567 0.02 . 1 . . . A 686 ALA H . 19423 1 242 . 1 1 25 25 ALA HA H 1 3.717 0.001 . 1 . . . A 686 ALA HA . 19423 1 243 . 1 1 25 25 ALA HB1 H 1 1.425 0.001 . 1 . . . A 686 ALA HB1 . 19423 1 244 . 1 1 25 25 ALA HB2 H 1 1.425 0.001 . 1 . . . A 686 ALA HB2 . 19423 1 245 . 1 1 25 25 ALA HB3 H 1 1.425 0.001 . 1 . . . A 686 ALA HB3 . 19423 1 246 . 1 1 25 25 ALA CA C 13 56.446 0.027 . 1 . . . A 686 ALA CA . 19423 1 247 . 1 1 25 25 ALA CB C 13 18.792 0.027 . 1 . . . A 686 ALA CB . 19423 1 248 . 1 1 25 25 ALA N N 15 121.254 0.2 . 1 . . . A 686 ALA N . 19423 1 249 . 1 1 26 26 ASN H H 1 8.476 0.02 . 1 . . . A 687 ASN H . 19423 1 250 . 1 1 26 26 ASN HA H 1 4.972 0.003 . 1 . . . A 687 ASN HA . 19423 1 251 . 1 1 26 26 ASN HB2 H 1 2.887 0.002 . 2 . . . A 687 ASN HB2 . 19423 1 252 . 1 1 26 26 ASN HB3 H 1 2.628 0.003 . 2 . . . A 687 ASN HB3 . 19423 1 253 . 1 1 26 26 ASN CA C 13 52.045 0.046 . 1 . . . A 687 ASN CA . 19423 1 254 . 1 1 26 26 ASN CB C 13 38.406 0.062 . 1 . . . A 687 ASN CB . 19423 1 255 . 1 1 26 26 ASN N N 15 112.86 0.2 . 1 . . . A 687 ASN N . 19423 1 256 . 1 1 27 27 ARG H H 1 7.283 0.02 . 1 . . . A 688 ARG H . 19423 1 257 . 1 1 27 27 ARG HA H 1 4.595 0.002 . 1 . . . A 688 ARG HA . 19423 1 258 . 1 1 27 27 ARG HB2 H 1 2.239 0.003 . 2 . . . A 688 ARG HB2 . 19423 1 259 . 1 1 27 27 ARG HB3 H 1 1.841 0.002 . 2 . . . A 688 ARG HB3 . 19423 1 260 . 1 1 27 27 ARG HG2 H 1 1.727 0.004 . 2 . . . A 688 ARG HG2 . 19423 1 261 . 1 1 27 27 ARG HG3 H 1 1.68 0.007 . 2 . . . A 688 ARG HG3 . 19423 1 262 . 1 1 27 27 ARG HD2 H 1 3.496 0.004 . 2 . . . A 688 ARG HD2 . 19423 1 263 . 1 1 27 27 ARG HD3 H 1 3.112 0.004 . 2 . . . A 688 ARG HD3 . 19423 1 264 . 1 1 27 27 ARG CA C 13 52.016 0.023 . 1 . . . A 688 ARG CA . 19423 1 265 . 1 1 27 27 ARG CB C 13 29.096 0.109 . 1 . . . A 688 ARG CB . 19423 1 266 . 1 1 27 27 ARG CG C 13 27.338 0.093 . 1 . . . A 688 ARG CG . 19423 1 267 . 1 1 27 27 ARG CD C 13 39.685 0.086 . 1 . . . A 688 ARG CD . 19423 1 268 . 1 1 27 27 ARG N N 15 117.676 0.2 . 1 . . . A 688 ARG N . 19423 1 269 . 1 1 28 28 SER H H 1 8.444 0.02 . 1 . . . A 689 SER H . 19423 1 270 . 1 1 28 28 SER HA H 1 4.345 0.001 . 1 . . . A 689 SER HA . 19423 1 271 . 1 1 28 28 SER HB2 H 1 3.854 0.005 . 2 . . . A 689 SER HB2 . 19423 1 272 . 1 1 28 28 SER HB3 H 1 3.666 0.007 . 2 . . . A 689 SER HB3 . 19423 1 273 . 1 1 28 28 SER CA C 13 58.465 0.027 . 1 . . . A 689 SER CA . 19423 1 274 . 1 1 28 28 SER CB C 13 64.373 0.093 . 1 . . . A 689 SER CB . 19423 1 275 . 1 1 28 28 SER N N 15 114.481 0.2 . 1 . . . A 689 SER N . 19423 1 276 . 1 1 29 29 ASP H H 1 8.959 0.02 . 1 . . . A 690 ASP H . 19423 1 277 . 1 1 29 29 ASP HA H 1 4.453 0.003 . 1 . . . A 690 ASP HA . 19423 1 278 . 1 1 29 29 ASP CA C 13 56.303 0.029 . 1 . . . A 690 ASP CA . 19423 1 279 . 1 1 29 29 ASP CB C 13 40.748 0.02 . 1 . . . A 690 ASP CB . 19423 1 280 . 1 1 29 29 ASP N N 15 125.581 0.2 . 1 . . . A 690 ASP N . 19423 1 281 . 1 1 30 30 GLY H H 1 9.595 0.02 . 1 . . . A 691 GLY H . 19423 1 282 . 1 1 30 30 GLY HA2 H 1 3.624 0.002 . 2 . . . A 691 GLY HA2 . 19423 1 283 . 1 1 30 30 GLY HA3 H 1 4.655 0.007 . 2 . . . A 691 GLY HA3 . 19423 1 284 . 1 1 30 30 GLY CA C 13 45.159 0.084 . 1 . . . A 691 GLY CA . 19423 1 285 . 1 1 30 30 GLY N N 15 108.24 0.2 . 1 . . . A 691 GLY N . 19423 1 286 . 1 1 31 31 THR H H 1 8.243 0.02 . 1 . . . A 692 THR H . 19423 1 287 . 1 1 31 31 THR HA H 1 5.816 0.002 . 1 . . . A 692 THR HA . 19423 1 288 . 1 1 31 31 THR HB H 1 4.026 0.002 . 1 . . . A 692 THR HB . 19423 1 289 . 1 1 31 31 THR HG21 H 1 1.225 0.002 . 1 . . . A 692 THR HG21 . 19423 1 290 . 1 1 31 31 THR HG22 H 1 1.225 0.002 . 1 . . . A 692 THR HG22 . 19423 1 291 . 1 1 31 31 THR HG23 H 1 1.225 0.002 . 1 . . . A 692 THR HG23 . 19423 1 292 . 1 1 31 31 THR CA C 13 63.419 0.031 . 1 . . . A 692 THR CA . 19423 1 293 . 1 1 31 31 THR CB C 13 67.888 0.023 . 1 . . . A 692 THR CB . 19423 1 294 . 1 1 31 31 THR CG2 C 13 20.852 0.163 . 1 . . . A 692 THR CG2 . 19423 1 295 . 1 1 31 31 THR N N 15 120.797 0.2 . 1 . . . A 692 THR N . 19423 1 296 . 1 1 32 32 PHE H H 1 8.981 0.02 . 1 . . . A 693 PHE H . 19423 1 297 . 1 1 32 32 PHE HA H 1 6.022 0.002 . 1 . . . A 693 PHE HA . 19423 1 298 . 1 1 32 32 PHE HB2 H 1 2.951 0.002 . 2 . . . A 693 PHE HB2 . 19423 1 299 . 1 1 32 32 PHE HB3 H 1 2.697 0.008 . 2 . . . A 693 PHE HB3 . 19423 1 300 . 1 1 32 32 PHE CA C 13 55.149 0.026 . 1 . . . A 693 PHE CA . 19423 1 301 . 1 1 32 32 PHE CB C 13 45.023 0.037 . 1 . . . A 693 PHE CB . 19423 1 302 . 1 1 32 32 PHE N N 15 124.1 0.2 . 1 . . . A 693 PHE N . 19423 1 303 . 1 1 33 33 LEU H H 1 9.078 0.02 . 1 . . . A 694 LEU H . 19423 1 304 . 1 1 33 33 LEU HA H 1 5.092 0.005 . 1 . . . A 694 LEU HA . 19423 1 305 . 1 1 33 33 LEU HB2 H 1 1.295 0.002 . 2 . . . A 694 LEU HB2 . 19423 1 306 . 1 1 33 33 LEU HB3 H 1 1.077 0.005 . 2 . . . A 694 LEU HB3 . 19423 1 307 . 1 1 33 33 LEU HG H 1 1.576 0.002 . 1 . . . A 694 LEU HG . 19423 1 308 . 1 1 33 33 LEU HD11 H 1 0.067 0.001 . 2 . . . A 694 LEU HD11 . 19423 1 309 . 1 1 33 33 LEU HD12 H 1 0.067 0.001 . 2 . . . A 694 LEU HD12 . 19423 1 310 . 1 1 33 33 LEU HD13 H 1 0.067 0.001 . 2 . . . A 694 LEU HD13 . 19423 1 311 . 1 1 33 33 LEU HD21 H 1 0.546 0.003 . 2 . . . A 694 LEU HD21 . 19423 1 312 . 1 1 33 33 LEU HD22 H 1 0.546 0.003 . 2 . . . A 694 LEU HD22 . 19423 1 313 . 1 1 33 33 LEU HD23 H 1 0.546 0.003 . 2 . . . A 694 LEU HD23 . 19423 1 314 . 1 1 33 33 LEU CA C 13 53.134 0.056 . 1 . . . A 694 LEU CA . 19423 1 315 . 1 1 33 33 LEU CB C 13 47.132 0.062 . 1 . . . A 694 LEU CB . 19423 1 316 . 1 1 33 33 LEU CG C 13 25.032 0.071 . 1 . . . A 694 LEU CG . 19423 1 317 . 1 1 33 33 LEU CD1 C 13 27.421 0.082 . 2 . . . A 694 LEU CD1 . 19423 1 318 . 1 1 33 33 LEU CD2 C 13 24.477 0.087 . 2 . . . A 694 LEU CD2 . 19423 1 319 . 1 1 33 33 LEU N N 15 115.868 0.2 . 1 . . . A 694 LEU N . 19423 1 320 . 1 1 34 34 VAL H H 1 9.186 0.02 . 1 . . . A 695 VAL H . 19423 1 321 . 1 1 34 34 VAL HA H 1 5.267 0.002 . 1 . . . A 695 VAL HA . 19423 1 322 . 1 1 34 34 VAL HB H 1 2.501 0.002 . 1 . . . A 695 VAL HB . 19423 1 323 . 1 1 34 34 VAL HG11 H 1 1.129 0.008 . 2 . . . A 695 VAL HG11 . 19423 1 324 . 1 1 34 34 VAL HG12 H 1 1.129 0.008 . 2 . . . A 695 VAL HG12 . 19423 1 325 . 1 1 34 34 VAL HG13 H 1 1.129 0.008 . 2 . . . A 695 VAL HG13 . 19423 1 326 . 1 1 34 34 VAL HG21 H 1 0.899 0.001 . 2 . . . A 695 VAL HG21 . 19423 1 327 . 1 1 34 34 VAL HG22 H 1 0.899 0.001 . 2 . . . A 695 VAL HG22 . 19423 1 328 . 1 1 34 34 VAL HG23 H 1 0.899 0.001 . 2 . . . A 695 VAL HG23 . 19423 1 329 . 1 1 34 34 VAL CA C 13 61.052 0.042 . 1 . . . A 695 VAL CA . 19423 1 330 . 1 1 34 34 VAL CB C 13 34.126 0.05 . 1 . . . A 695 VAL CB . 19423 1 331 . 1 1 34 34 VAL CG1 C 13 21.792 0.135 . 2 . . . A 695 VAL CG1 . 19423 1 332 . 1 1 34 34 VAL CG2 C 13 22.122 0.048 . 2 . . . A 695 VAL CG2 . 19423 1 333 . 1 1 34 34 VAL N N 15 120.878 0.2 . 1 . . . A 695 VAL N . 19423 1 334 . 1 1 35 35 ARG H H 1 9.578 0.02 . 1 . . . A 696 ARG H . 19423 1 335 . 1 1 35 35 ARG HA H 1 5.309 0.005 . 1 . . . A 696 ARG HA . 19423 1 336 . 1 1 35 35 ARG HB2 H 1 2.091 0.003 . 2 . . . A 696 ARG HB2 . 19423 1 337 . 1 1 35 35 ARG HB3 H 1 1.227 0.005 . 2 . . . A 696 ARG HB3 . 19423 1 338 . 1 1 35 35 ARG HG2 H 1 1.601 0.008 . 2 . . . A 696 ARG HG2 . 19423 1 339 . 1 1 35 35 ARG HG3 H 1 1.361 0.006 . 2 . . . A 696 ARG HG3 . 19423 1 340 . 1 1 35 35 ARG HD2 H 1 3.252 0.006 . 2 . . . A 696 ARG HD2 . 19423 1 341 . 1 1 35 35 ARG HD3 H 1 2.291 0.006 . 2 . . . A 696 ARG HD3 . 19423 1 342 . 1 1 35 35 ARG CA C 13 51.608 0.133 . 1 . . . A 696 ARG CA . 19423 1 343 . 1 1 35 35 ARG CB C 13 33.983 0.075 . 1 . . . A 696 ARG CB . 19423 1 344 . 1 1 35 35 ARG CG C 13 26.311 0.097 . 1 . . . A 696 ARG CG . 19423 1 345 . 1 1 35 35 ARG CD C 13 43.395 0.077 . 1 . . . A 696 ARG CD . 19423 1 346 . 1 1 35 35 ARG N N 15 122.571 0.2 . 1 . . . A 696 ARG N . 19423 1 347 . 1 1 36 36 GLN H H 1 7.978 0.02 . 1 . . . A 697 GLN H . 19423 1 348 . 1 1 36 36 GLN N N 15 124.563 0.2 . 1 . . . A 697 GLN N . 19423 1 349 . 1 1 39 39 LYS HA H 1 4.565 0.02 . 1 . . . A 700 LYS HA . 19423 1 350 . 1 1 39 39 LYS HB2 H 1 2.503 0.02 . 2 . . . A 700 LYS HB2 . 19423 1 351 . 1 1 39 39 LYS HB3 H 1 2.503 0.02 . 2 . . . A 700 LYS HB3 . 19423 1 352 . 1 1 39 39 LYS HG2 H 1 1.129 0.02 . 2 . . . A 700 LYS HG2 . 19423 1 353 . 1 1 39 39 LYS HG3 H 1 0.9 0.02 . 2 . . . A 700 LYS HG3 . 19423 1 354 . 1 1 39 39 LYS CG C 13 22.085 0.3 . 1 . . . A 700 LYS CG . 19423 1 355 . 1 1 44 44 PHE HA H 1 5.578 0.003 . 1 . . . A 705 PHE HA . 19423 1 356 . 1 1 44 44 PHE HB2 H 1 3.065 0.003 . 2 . . . A 705 PHE HB2 . 19423 1 357 . 1 1 44 44 PHE HB3 H 1 2.664 0.005 . 2 . . . A 705 PHE HB3 . 19423 1 358 . 1 1 44 44 PHE CA C 13 56.172 0.068 . 1 . . . A 705 PHE CA . 19423 1 359 . 1 1 44 44 PHE CB C 13 44.939 0.04 . 1 . . . A 705 PHE CB . 19423 1 360 . 1 1 45 45 ALA H H 1 9.443 0.02 . 1 . . . A 706 ALA H . 19423 1 361 . 1 1 45 45 ALA HA H 1 5.298 0.002 . 1 . . . A 706 ALA HA . 19423 1 362 . 1 1 45 45 ALA HB1 H 1 1.311 0.003 . 1 . . . A 706 ALA HB1 . 19423 1 363 . 1 1 45 45 ALA HB2 H 1 1.311 0.003 . 1 . . . A 706 ALA HB2 . 19423 1 364 . 1 1 45 45 ALA HB3 H 1 1.311 0.003 . 1 . . . A 706 ALA HB3 . 19423 1 365 . 1 1 45 45 ALA CA C 13 51.199 0.053 . 1 . . . A 706 ALA CA . 19423 1 366 . 1 1 45 45 ALA CB C 13 22.244 0.079 . 1 . . . A 706 ALA CB . 19423 1 367 . 1 1 45 45 ALA N N 15 120.633 0.2 . 1 . . . A 706 ALA N . 19423 1 368 . 1 1 46 46 ILE H H 1 9.539 0.02 . 1 . . . A 707 ILE H . 19423 1 369 . 1 1 46 46 ILE HA H 1 5.046 0.002 . 1 . . . A 707 ILE HA . 19423 1 370 . 1 1 46 46 ILE HB H 1 1.571 0.003 . 1 . . . A 707 ILE HB . 19423 1 371 . 1 1 46 46 ILE HG12 H 1 1.698 0.003 . 2 . . . A 707 ILE HG12 . 19423 1 372 . 1 1 46 46 ILE HG21 H 1 0.749 0.004 . 1 . . . A 707 ILE HG21 . 19423 1 373 . 1 1 46 46 ILE HG22 H 1 0.749 0.004 . 1 . . . A 707 ILE HG22 . 19423 1 374 . 1 1 46 46 ILE HG23 H 1 0.749 0.004 . 1 . . . A 707 ILE HG23 . 19423 1 375 . 1 1 46 46 ILE HD11 H 1 0.517 0.006 . 1 . . . A 707 ILE HD11 . 19423 1 376 . 1 1 46 46 ILE HD12 H 1 0.517 0.006 . 1 . . . A 707 ILE HD12 . 19423 1 377 . 1 1 46 46 ILE HD13 H 1 0.517 0.006 . 1 . . . A 707 ILE HD13 . 19423 1 378 . 1 1 46 46 ILE CA C 13 60.11 0.038 . 1 . . . A 707 ILE CA . 19423 1 379 . 1 1 46 46 ILE CB C 13 41.247 0.199 . 1 . . . A 707 ILE CB . 19423 1 380 . 1 1 46 46 ILE CG1 C 13 28.848 0.086 . 1 . . . A 707 ILE CG1 . 19423 1 381 . 1 1 46 46 ILE CG2 C 13 17.612 0.086 . 1 . . . A 707 ILE CG2 . 19423 1 382 . 1 1 46 46 ILE CD1 C 13 13.711 0.114 . 1 . . . A 707 ILE CD1 . 19423 1 383 . 1 1 46 46 ILE N N 15 120.657 0.2 . 1 . . . A 707 ILE N . 19423 1 384 . 1 1 47 47 SER H H 1 8.974 0.02 . 1 . . . A 708 SER H . 19423 1 385 . 1 1 47 47 SER HA H 1 5.572 0.003 . 1 . . . A 708 SER HA . 19423 1 386 . 1 1 47 47 SER HB2 H 1 3.364 0.002 . 2 . . . A 708 SER HB2 . 19423 1 387 . 1 1 47 47 SER HB3 H 1 3.19 0.002 . 2 . . . A 708 SER HB3 . 19423 1 388 . 1 1 47 47 SER CA C 13 58.172 0.058 . 1 . . . A 708 SER CA . 19423 1 389 . 1 1 47 47 SER CB C 13 65.215 0.019 . 1 . . . A 708 SER CB . 19423 1 390 . 1 1 47 47 SER N N 15 123.52 0.2 . 1 . . . A 708 SER N . 19423 1 391 . 1 1 48 48 ILE H H 1 8.967 0.02 . 1 . . . A 709 ILE H . 19423 1 392 . 1 1 48 48 ILE HA H 1 5.199 0.002 . 1 . . . A 709 ILE HA . 19423 1 393 . 1 1 48 48 ILE HB H 1 1.301 0.003 . 1 . . . A 709 ILE HB . 19423 1 394 . 1 1 48 48 ILE HG12 H 1 1.505 0.003 . 2 . . . A 709 ILE HG12 . 19423 1 395 . 1 1 48 48 ILE HG21 H 1 0.616 0.005 . 1 . . . A 709 ILE HG21 . 19423 1 396 . 1 1 48 48 ILE HG22 H 1 0.616 0.005 . 1 . . . A 709 ILE HG22 . 19423 1 397 . 1 1 48 48 ILE HG23 H 1 0.616 0.005 . 1 . . . A 709 ILE HG23 . 19423 1 398 . 1 1 48 48 ILE HD11 H 1 0.534 0.003 . 1 . . . A 709 ILE HD11 . 19423 1 399 . 1 1 48 48 ILE HD12 H 1 0.534 0.003 . 1 . . . A 709 ILE HD12 . 19423 1 400 . 1 1 48 48 ILE HD13 H 1 0.534 0.003 . 1 . . . A 709 ILE HD13 . 19423 1 401 . 1 1 48 48 ILE CA C 13 57.953 0.059 . 1 . . . A 709 ILE CA . 19423 1 402 . 1 1 48 48 ILE CB C 13 42.742 0.055 . 1 . . . A 709 ILE CB . 19423 1 403 . 1 1 48 48 ILE CG1 C 13 28.418 0.06 . 1 . . . A 709 ILE CG1 . 19423 1 404 . 1 1 48 48 ILE CG2 C 13 16.219 0.056 . 1 . . . A 709 ILE CG2 . 19423 1 405 . 1 1 48 48 ILE CD1 C 13 14.482 0.09 . 1 . . . A 709 ILE CD1 . 19423 1 406 . 1 1 48 48 ILE N N 15 122.341 0.2 . 1 . . . A 709 ILE N . 19423 1 407 . 1 1 49 49 LYS H H 1 8.526 0.02 . 1 . . . A 710 LYS H . 19423 1 408 . 1 1 49 49 LYS HA H 1 4.652 0.005 . 1 . . . A 710 LYS HA . 19423 1 409 . 1 1 49 49 LYS HB2 H 1 2.205 0.003 . 2 . . . A 710 LYS HB2 . 19423 1 410 . 1 1 49 49 LYS HB3 H 1 1.484 0.003 . 2 . . . A 710 LYS HB3 . 19423 1 411 . 1 1 49 49 LYS HG2 H 1 1.613 0.004 . 2 . . . A 710 LYS HG2 . 19423 1 412 . 1 1 49 49 LYS HG3 H 1 1.086 0.002 . 2 . . . A 710 LYS HG3 . 19423 1 413 . 1 1 49 49 LYS HD2 H 1 1.539 0.007 . 2 . . . A 710 LYS HD2 . 19423 1 414 . 1 1 49 49 LYS HD3 H 1 1.437 0.005 . 2 . . . A 710 LYS HD3 . 19423 1 415 . 1 1 49 49 LYS HE2 H 1 2.949 0.005 . 2 . . . A 710 LYS HE2 . 19423 1 416 . 1 1 49 49 LYS HE3 H 1 2.845 0.008 . 2 . . . A 710 LYS HE3 . 19423 1 417 . 1 1 49 49 LYS CA C 13 54.455 0.084 . 1 . . . A 710 LYS CA . 19423 1 418 . 1 1 49 49 LYS CB C 13 33.131 0.11 . 1 . . . A 710 LYS CB . 19423 1 419 . 1 1 49 49 LYS CG C 13 23.958 0.083 . 1 . . . A 710 LYS CG . 19423 1 420 . 1 1 49 49 LYS CD C 13 27.764 0.134 . 1 . . . A 710 LYS CD . 19423 1 421 . 1 1 49 49 LYS CE C 13 42.975 0.113 . 1 . . . A 710 LYS CE . 19423 1 422 . 1 1 49 49 LYS N N 15 129.17 0.2 . 1 . . . A 710 LYS N . 19423 1 423 . 1 1 50 50 TYR H H 1 9.101 0.02 . 1 . . . A 711 TYR H . 19423 1 424 . 1 1 50 50 TYR HA H 1 4.423 0.001 . 1 . . . A 711 TYR HA . 19423 1 425 . 1 1 50 50 TYR HB2 H 1 2.803 0.003 . 2 . . . A 711 TYR HB2 . 19423 1 426 . 1 1 50 50 TYR HB3 H 1 2.401 0.002 . 2 . . . A 711 TYR HB3 . 19423 1 427 . 1 1 50 50 TYR CA C 13 59.607 0.021 . 1 . . . A 711 TYR CA . 19423 1 428 . 1 1 50 50 TYR CB C 13 40.762 0.052 . 1 . . . A 711 TYR CB . 19423 1 429 . 1 1 50 50 TYR N N 15 129.258 0.2 . 1 . . . A 711 TYR N . 19423 1 430 . 1 1 51 51 ASN H H 1 8.922 0.02 . 1 . . . A 712 ASN H . 19423 1 431 . 1 1 51 51 ASN HA H 1 4.038 0.001 . 1 . . . A 712 ASN HA . 19423 1 432 . 1 1 51 51 ASN HB2 H 1 3.008 0.002 . 2 . . . A 712 ASN HB2 . 19423 1 433 . 1 1 51 51 ASN HB3 H 1 2.075 0.003 . 2 . . . A 712 ASN HB3 . 19423 1 434 . 1 1 51 51 ASN CA C 13 54.24 0.068 . 1 . . . A 712 ASN CA . 19423 1 435 . 1 1 51 51 ASN CB C 13 36.737 0.088 . 1 . . . A 712 ASN CB . 19423 1 436 . 1 1 51 51 ASN N N 15 128.098 0.2 . 1 . . . A 712 ASN N . 19423 1 437 . 1 1 52 52 VAL H H 1 8.642 0.02 . 1 . . . A 713 VAL H . 19423 1 438 . 1 1 52 52 VAL HA H 1 3.607 0.003 . 1 . . . A 713 VAL HA . 19423 1 439 . 1 1 52 52 VAL HB H 1 2.477 0.002 . 1 . . . A 713 VAL HB . 19423 1 440 . 1 1 52 52 VAL HG11 H 1 0.95 0.001 . 2 . . . A 713 VAL HG11 . 19423 1 441 . 1 1 52 52 VAL HG12 H 1 0.95 0.001 . 2 . . . A 713 VAL HG12 . 19423 1 442 . 1 1 52 52 VAL HG13 H 1 0.95 0.001 . 2 . . . A 713 VAL HG13 . 19423 1 443 . 1 1 52 52 VAL HG21 H 1 0.807 0.005 . 2 . . . A 713 VAL HG21 . 19423 1 444 . 1 1 52 52 VAL HG22 H 1 0.807 0.005 . 2 . . . A 713 VAL HG22 . 19423 1 445 . 1 1 52 52 VAL HG23 H 1 0.807 0.005 . 2 . . . A 713 VAL HG23 . 19423 1 446 . 1 1 52 52 VAL CA C 13 63.957 0.066 . 1 . . . A 713 VAL CA . 19423 1 447 . 1 1 52 52 VAL CB C 13 31.371 0.078 . 1 . . . A 713 VAL CB . 19423 1 448 . 1 1 52 52 VAL CG1 C 13 22.769 0.059 . 2 . . . A 713 VAL CG1 . 19423 1 449 . 1 1 52 52 VAL CG2 C 13 21.122 0.172 . 2 . . . A 713 VAL CG2 . 19423 1 450 . 1 1 52 52 VAL N N 15 114.027 0.2 . 1 . . . A 713 VAL N . 19423 1 451 . 1 1 53 53 GLU H H 1 7.63 0.02 . 1 . . . A 714 GLU H . 19423 1 452 . 1 1 53 53 GLU HA H 1 4.519 0.002 . 1 . . . A 714 GLU HA . 19423 1 453 . 1 1 53 53 GLU HB2 H 1 1.913 0.002 . 2 . . . A 714 GLU HB2 . 19423 1 454 . 1 1 53 53 GLU HB3 H 1 1.866 0.02 . 2 . . . A 714 GLU HB3 . 19423 1 455 . 1 1 53 53 GLU CA C 13 54.795 0.028 . 1 . . . A 714 GLU CA . 19423 1 456 . 1 1 53 53 GLU CB C 13 33.523 0.055 . 1 . . . A 714 GLU CB . 19423 1 457 . 1 1 53 53 GLU CG C 13 36.233 0.074 . 1 . . . A 714 GLU CG . 19423 1 458 . 1 1 53 53 GLU N N 15 119.36 0.2 . 1 . . . A 714 GLU N . 19423 1 459 . 1 1 54 54 VAL H H 1 8.328 0.02 . 1 . . . A 715 VAL H . 19423 1 460 . 1 1 54 54 VAL HA H 1 4.358 0.004 . 1 . . . A 715 VAL HA . 19423 1 461 . 1 1 54 54 VAL HB H 1 1.794 0.005 . 1 . . . A 715 VAL HB . 19423 1 462 . 1 1 54 54 VAL HG11 H 1 0.757 0.001 . 2 . . . A 715 VAL HG11 . 19423 1 463 . 1 1 54 54 VAL HG12 H 1 0.757 0.001 . 2 . . . A 715 VAL HG12 . 19423 1 464 . 1 1 54 54 VAL HG13 H 1 0.757 0.001 . 2 . . . A 715 VAL HG13 . 19423 1 465 . 1 1 54 54 VAL HG21 H 1 0.294 0.002 . 2 . . . A 715 VAL HG21 . 19423 1 466 . 1 1 54 54 VAL HG22 H 1 0.294 0.002 . 2 . . . A 715 VAL HG22 . 19423 1 467 . 1 1 54 54 VAL HG23 H 1 0.294 0.002 . 2 . . . A 715 VAL HG23 . 19423 1 468 . 1 1 54 54 VAL CA C 13 61.662 0.053 . 1 . . . A 715 VAL CA . 19423 1 469 . 1 1 54 54 VAL CB C 13 31.963 0.121 . 1 . . . A 715 VAL CB . 19423 1 470 . 1 1 54 54 VAL CG1 C 13 22.122 0.034 . 2 . . . A 715 VAL CG1 . 19423 1 471 . 1 1 54 54 VAL CG2 C 13 22.542 0.083 . 2 . . . A 715 VAL CG2 . 19423 1 472 . 1 1 54 54 VAL N N 15 120.212 0.2 . 1 . . . A 715 VAL N . 19423 1 473 . 1 1 55 55 LYS H H 1 8.765 0.02 . 1 . . . A 716 LYS H . 19423 1 474 . 1 1 55 55 LYS HA H 1 4.309 0.002 . 1 . . . A 716 LYS HA . 19423 1 475 . 1 1 55 55 LYS HB2 H 1 1.465 0.004 . 2 . . . A 716 LYS HB2 . 19423 1 476 . 1 1 55 55 LYS HB3 H 1 1.337 0.005 . 2 . . . A 716 LYS HB3 . 19423 1 477 . 1 1 55 55 LYS HG2 H 1 1.35 0.013 . 2 . . . A 716 LYS HG2 . 19423 1 478 . 1 1 55 55 LYS HG3 H 1 1.283 0.007 . 2 . . . A 716 LYS HG3 . 19423 1 479 . 1 1 55 55 LYS HD2 H 1 1.57 0.003 . 2 . . . A 716 LYS HD2 . 19423 1 480 . 1 1 55 55 LYS HD3 H 1 1.441 0.005 . 2 . . . A 716 LYS HD3 . 19423 1 481 . 1 1 55 55 LYS CA C 13 52.971 0.066 . 1 . . . A 716 LYS CA . 19423 1 482 . 1 1 55 55 LYS CB C 13 34.121 0.116 . 1 . . . A 716 LYS CB . 19423 1 483 . 1 1 55 55 LYS CG C 13 24.576 0.1 . 1 . . . A 716 LYS CG . 19423 1 484 . 1 1 55 55 LYS CD C 13 28.377 0.106 . 1 . . . A 716 LYS CD . 19423 1 485 . 1 1 55 55 LYS CE C 13 41.916 0.101 . 1 . . . A 716 LYS CE . 19423 1 486 . 1 1 55 55 LYS N N 15 125.947 0.2 . 1 . . . A 716 LYS N . 19423 1 487 . 1 1 56 56 HIS H H 1 8.353 0.02 . 1 . . . A 717 HIS H . 19423 1 488 . 1 1 56 56 HIS HA H 1 5.655 0.004 . 1 . . . A 717 HIS HA . 19423 1 489 . 1 1 56 56 HIS HB2 H 1 2.596 0.008 . 2 . . . A 717 HIS HB2 . 19423 1 490 . 1 1 56 56 HIS HB3 H 1 2.535 0.004 . 2 . . . A 717 HIS HB3 . 19423 1 491 . 1 1 56 56 HIS HD2 H 1 6.893 0.004 . 1 . . . A 717 HIS HD2 . 19423 1 492 . 1 1 56 56 HIS HE1 H 1 7.134 0.02 . 1 . . . A 717 HIS HE1 . 19423 1 493 . 1 1 56 56 HIS CA C 13 54.412 0.061 . 1 . . . A 717 HIS CA . 19423 1 494 . 1 1 56 56 HIS CB C 13 34.05 0.087 . 1 . . . A 717 HIS CB . 19423 1 495 . 1 1 56 56 HIS CD2 C 13 120.763 0.238 . 1 . . . A 717 HIS CD2 . 19423 1 496 . 1 1 56 56 HIS CE1 C 13 137.299 0.3 . 1 . . . A 717 HIS CE1 . 19423 1 497 . 1 1 56 56 HIS N N 15 118.931 0.2 . 1 . . . A 717 HIS N . 19423 1 498 . 1 1 57 57 ILE H H 1 9.803 0.02 . 1 . . . A 718 ILE H . 19423 1 499 . 1 1 57 57 ILE HA H 1 4.46 0.003 . 1 . . . A 718 ILE HA . 19423 1 500 . 1 1 57 57 ILE HB H 1 1.491 0.003 . 1 . . . A 718 ILE HB . 19423 1 501 . 1 1 57 57 ILE HG12 H 1 0.248 0.004 . 2 . . . A 718 ILE HG12 . 19423 1 502 . 1 1 57 57 ILE HG21 H 1 0.795 0.003 . 1 . . . A 718 ILE HG21 . 19423 1 503 . 1 1 57 57 ILE HG22 H 1 0.795 0.003 . 1 . . . A 718 ILE HG22 . 19423 1 504 . 1 1 57 57 ILE HG23 H 1 0.795 0.003 . 1 . . . A 718 ILE HG23 . 19423 1 505 . 1 1 57 57 ILE HD11 H 1 0.19 0.002 . 1 . . . A 718 ILE HD11 . 19423 1 506 . 1 1 57 57 ILE HD12 H 1 0.19 0.002 . 1 . . . A 718 ILE HD12 . 19423 1 507 . 1 1 57 57 ILE HD13 H 1 0.19 0.002 . 1 . . . A 718 ILE HD13 . 19423 1 508 . 1 1 57 57 ILE CA C 13 59.723 0.053 . 1 . . . A 718 ILE CA . 19423 1 509 . 1 1 57 57 ILE CB C 13 42.756 0.06 . 1 . . . A 718 ILE CB . 19423 1 510 . 1 1 57 57 ILE CG1 C 13 26.747 0.092 . 1 . . . A 718 ILE CG1 . 19423 1 511 . 1 1 57 57 ILE CG2 C 13 18.451 0.074 . 1 . . . A 718 ILE CG2 . 19423 1 512 . 1 1 57 57 ILE CD1 C 13 14.44 0.075 . 1 . . . A 718 ILE CD1 . 19423 1 513 . 1 1 57 57 ILE N N 15 125.077 0.2 . 1 . . . A 718 ILE N . 19423 1 514 . 1 1 58 58 LYS H H 1 9.011 0.02 . 1 . . . A 719 LYS H . 19423 1 515 . 1 1 58 58 LYS N N 15 129.076 0.2 . 1 . . . A 719 LYS N . 19423 1 516 . 1 1 59 59 ILE HA H 1 4.437 0.005 . 1 . . . A 720 ILE HA . 19423 1 517 . 1 1 59 59 ILE HB H 1 1.822 0.003 . 1 . . . A 720 ILE HB . 19423 1 518 . 1 1 59 59 ILE HG12 H 1 1.527 0.004 . 2 . . . A 720 ILE HG12 . 19423 1 519 . 1 1 59 59 ILE HG21 H 1 0.946 0.002 . 1 . . . A 720 ILE HG21 . 19423 1 520 . 1 1 59 59 ILE HG22 H 1 0.946 0.002 . 1 . . . A 720 ILE HG22 . 19423 1 521 . 1 1 59 59 ILE HG23 H 1 0.946 0.002 . 1 . . . A 720 ILE HG23 . 19423 1 522 . 1 1 59 59 ILE HD11 H 1 0.681 0.002 . 1 . . . A 720 ILE HD11 . 19423 1 523 . 1 1 59 59 ILE HD12 H 1 0.681 0.002 . 1 . . . A 720 ILE HD12 . 19423 1 524 . 1 1 59 59 ILE HD13 H 1 0.681 0.002 . 1 . . . A 720 ILE HD13 . 19423 1 525 . 1 1 59 59 ILE CA C 13 60.639 0.111 . 1 . . . A 720 ILE CA . 19423 1 526 . 1 1 59 59 ILE CB C 13 38.204 0.052 . 1 . . . A 720 ILE CB . 19423 1 527 . 1 1 59 59 ILE CG1 C 13 27.125 0.061 . 1 . . . A 720 ILE CG1 . 19423 1 528 . 1 1 59 59 ILE CG2 C 13 18.083 0.045 . 1 . . . A 720 ILE CG2 . 19423 1 529 . 1 1 59 59 ILE CD1 C 13 14.258 0.034 . 1 . . . A 720 ILE CD1 . 19423 1 530 . 1 1 60 60 MET HA H 1 4.645 0.002 . 1 . . . A 721 MET HA . 19423 1 531 . 1 1 60 60 MET HB2 H 1 2.074 0.005 . 2 . . . A 721 MET HB2 . 19423 1 532 . 1 1 60 60 MET HB3 H 1 1.873 0.003 . 2 . . . A 721 MET HB3 . 19423 1 533 . 1 1 60 60 MET HG2 H 1 2.539 0.004 . 2 . . . A 721 MET HG2 . 19423 1 534 . 1 1 60 60 MET HG3 H 1 2.362 0.005 . 2 . . . A 721 MET HG3 . 19423 1 535 . 1 1 60 60 MET CA C 13 55.188 0.049 . 1 . . . A 721 MET CA . 19423 1 536 . 1 1 60 60 MET CB C 13 34.335 0.084 . 1 . . . A 721 MET CB . 19423 1 537 . 1 1 60 60 MET CG C 13 32.609 0.072 . 1 . . . A 721 MET CG . 19423 1 538 . 1 1 61 61 THR H H 1 8.551 0.02 . 1 . . . A 722 THR H . 19423 1 539 . 1 1 61 61 THR HA H 1 5.052 0.001 . 1 . . . A 722 THR HA . 19423 1 540 . 1 1 61 61 THR HB H 1 3.945 0.002 . 1 . . . A 722 THR HB . 19423 1 541 . 1 1 61 61 THR HG21 H 1 0.983 0.001 . 1 . . . A 722 THR HG21 . 19423 1 542 . 1 1 61 61 THR HG22 H 1 0.983 0.001 . 1 . . . A 722 THR HG22 . 19423 1 543 . 1 1 61 61 THR HG23 H 1 0.983 0.001 . 1 . . . A 722 THR HG23 . 19423 1 544 . 1 1 61 61 THR CA C 13 59.653 0.023 . 1 . . . A 722 THR CA . 19423 1 545 . 1 1 61 61 THR CB C 13 70.455 0.07 . 1 . . . A 722 THR CB . 19423 1 546 . 1 1 61 61 THR CG2 C 13 21.41 0.014 . 1 . . . A 722 THR CG2 . 19423 1 547 . 1 1 61 61 THR N N 15 112.877 0.2 . 1 . . . A 722 THR N . 19423 1 548 . 1 1 62 62 ALA H H 1 7.653 0.02 . 1 . . . A 723 ALA H . 19423 1 549 . 1 1 62 62 ALA HA H 1 4.291 0.002 . 1 . . . A 723 ALA HA . 19423 1 550 . 1 1 62 62 ALA HB1 H 1 1.319 0.001 . 1 . . . A 723 ALA HB1 . 19423 1 551 . 1 1 62 62 ALA HB2 H 1 1.319 0.001 . 1 . . . A 723 ALA HB2 . 19423 1 552 . 1 1 62 62 ALA HB3 H 1 1.319 0.001 . 1 . . . A 723 ALA HB3 . 19423 1 553 . 1 1 62 62 ALA CA C 13 52.937 0.063 . 1 . . . A 723 ALA CA . 19423 1 554 . 1 1 62 62 ALA CB C 13 20.204 0.046 . 1 . . . A 723 ALA CB . 19423 1 555 . 1 1 62 62 ALA N N 15 125.685 0.2 . 1 . . . A 723 ALA N . 19423 1 556 . 1 1 63 63 GLU H H 1 9.128 0.02 . 1 . . . A 724 GLU H . 19423 1 557 . 1 1 63 63 GLU HA H 1 3.844 0.002 . 1 . . . A 724 GLU HA . 19423 1 558 . 1 1 63 63 GLU HB2 H 1 2.142 0.004 . 2 . . . A 724 GLU HB2 . 19423 1 559 . 1 1 63 63 GLU HB3 H 1 2.014 0.004 . 2 . . . A 724 GLU HB3 . 19423 1 560 . 1 1 63 63 GLU CA C 13 56.983 0.042 . 1 . . . A 724 GLU CA . 19423 1 561 . 1 1 63 63 GLU CB C 13 27.491 0.081 . 1 . . . A 724 GLU CB . 19423 1 562 . 1 1 63 63 GLU CG C 13 36.617 0.047 . 1 . . . A 724 GLU CG . 19423 1 563 . 1 1 63 63 GLU N N 15 119.015 0.2 . 1 . . . A 724 GLU N . 19423 1 564 . 1 1 64 64 GLY H H 1 8.327 0.02 . 1 . . . A 725 GLY H . 19423 1 565 . 1 1 64 64 GLY HA2 H 1 3.553 0.002 . 2 . . . A 725 GLY HA2 . 19423 1 566 . 1 1 64 64 GLY HA3 H 1 4.026 0.003 . 2 . . . A 725 GLY HA3 . 19423 1 567 . 1 1 64 64 GLY CA C 13 45.605 0.027 . 1 . . . A 725 GLY CA . 19423 1 568 . 1 1 64 64 GLY N N 15 105.451 0.2 . 1 . . . A 725 GLY N . 19423 1 569 . 1 1 65 65 LEU H H 1 7.327 0.02 . 1 . . . A 726 LEU H . 19423 1 570 . 1 1 65 65 LEU HA H 1 4.896 0.002 . 1 . . . A 726 LEU HA . 19423 1 571 . 1 1 65 65 LEU HB2 H 1 1.624 0.004 . 2 . . . A 726 LEU HB2 . 19423 1 572 . 1 1 65 65 LEU HB3 H 1 1.227 0.001 . 2 . . . A 726 LEU HB3 . 19423 1 573 . 1 1 65 65 LEU HG H 1 1.456 0.002 . 1 . . . A 726 LEU HG . 19423 1 574 . 1 1 65 65 LEU HD11 H 1 0.69 0.002 . 2 . . . A 726 LEU HD11 . 19423 1 575 . 1 1 65 65 LEU HD12 H 1 0.69 0.002 . 2 . . . A 726 LEU HD12 . 19423 1 576 . 1 1 65 65 LEU HD13 H 1 0.69 0.002 . 2 . . . A 726 LEU HD13 . 19423 1 577 . 1 1 65 65 LEU HD21 H 1 0.683 0.003 . 2 . . . A 726 LEU HD21 . 19423 1 578 . 1 1 65 65 LEU HD22 H 1 0.683 0.003 . 2 . . . A 726 LEU HD22 . 19423 1 579 . 1 1 65 65 LEU HD23 H 1 0.683 0.003 . 2 . . . A 726 LEU HD23 . 19423 1 580 . 1 1 65 65 LEU CA C 13 53.042 0.04 . 1 . . . A 726 LEU CA . 19423 1 581 . 1 1 65 65 LEU CB C 13 44.321 0.081 . 1 . . . A 726 LEU CB . 19423 1 582 . 1 1 65 65 LEU CG C 13 26.769 0.077 . 1 . . . A 726 LEU CG . 19423 1 583 . 1 1 65 65 LEU CD1 C 13 25.372 0.12 . 2 . . . A 726 LEU CD1 . 19423 1 584 . 1 1 65 65 LEU CD2 C 13 23.09 0.076 . 2 . . . A 726 LEU CD2 . 19423 1 585 . 1 1 65 65 LEU N N 15 119.657 0.2 . 1 . . . A 726 LEU N . 19423 1 586 . 1 1 66 66 TYR H H 1 9.042 0.02 . 1 . . . A 727 TYR H . 19423 1 587 . 1 1 66 66 TYR HA H 1 5.072 0.003 . 1 . . . A 727 TYR HA . 19423 1 588 . 1 1 66 66 TYR HB2 H 1 2.564 0.004 . 2 . . . A 727 TYR HB2 . 19423 1 589 . 1 1 66 66 TYR HB3 H 1 2.467 0.004 . 2 . . . A 727 TYR HB3 . 19423 1 590 . 1 1 66 66 TYR HE1 H 1 6.721 0.02 . 3 . . . A 727 TYR HE1 . 19423 1 591 . 1 1 66 66 TYR HE2 H 1 6.721 0.02 . 3 . . . A 727 TYR HE2 . 19423 1 592 . 1 1 66 66 TYR CA C 13 57.129 0.03 . 1 . . . A 727 TYR CA . 19423 1 593 . 1 1 66 66 TYR CB C 13 40.985 0.097 . 1 . . . A 727 TYR CB . 19423 1 594 . 1 1 66 66 TYR CE1 C 13 118.516 0.3 . 3 . . . A 727 TYR CE1 . 19423 1 595 . 1 1 66 66 TYR CE2 C 13 118.516 0.3 . 3 . . . A 727 TYR CE2 . 19423 1 596 . 1 1 66 66 TYR N N 15 120.023 0.2 . 1 . . . A 727 TYR N . 19423 1 597 . 1 1 67 67 ARG H H 1 8.972 0.02 . 1 . . . A 728 ARG H . 19423 1 598 . 1 1 67 67 ARG HA H 1 5.158 0.004 . 1 . . . A 728 ARG HA . 19423 1 599 . 1 1 67 67 ARG HB2 H 1 2.325 0.002 . 2 . . . A 728 ARG HB2 . 19423 1 600 . 1 1 67 67 ARG HB3 H 1 1.925 0.004 . 2 . . . A 728 ARG HB3 . 19423 1 601 . 1 1 67 67 ARG HG2 H 1 1.593 0.005 . 2 . . . A 728 ARG HG2 . 19423 1 602 . 1 1 67 67 ARG HG3 H 1 1.192 0.004 . 2 . . . A 728 ARG HG3 . 19423 1 603 . 1 1 67 67 ARG HD2 H 1 3.005 0.002 . 2 . . . A 728 ARG HD2 . 19423 1 604 . 1 1 67 67 ARG HD3 H 1 2.95 0.002 . 2 . . . A 728 ARG HD3 . 19423 1 605 . 1 1 67 67 ARG CA C 13 55.679 0.066 . 1 . . . A 728 ARG CA . 19423 1 606 . 1 1 67 67 ARG CB C 13 33.96 0.064 . 1 . . . A 728 ARG CB . 19423 1 607 . 1 1 67 67 ARG CG C 13 26.68 0.088 . 1 . . . A 728 ARG CG . 19423 1 608 . 1 1 67 67 ARG CD C 13 43.641 0.076 . 1 . . . A 728 ARG CD . 19423 1 609 . 1 1 67 67 ARG N N 15 118.994 0.2 . 1 . . . A 728 ARG N . 19423 1 610 . 1 1 68 68 ILE H H 1 9.669 0.02 . 1 . . . A 729 ILE H . 19423 1 611 . 1 1 68 68 ILE HA H 1 4.863 0.004 . 1 . . . A 729 ILE HA . 19423 1 612 . 1 1 68 68 ILE HB H 1 2.022 0.002 . 1 . . . A 729 ILE HB . 19423 1 613 . 1 1 68 68 ILE HG12 H 1 1.436 0.002 . 2 . . . A 729 ILE HG12 . 19423 1 614 . 1 1 68 68 ILE HG21 H 1 0.891 0.003 . 1 . . . A 729 ILE HG21 . 19423 1 615 . 1 1 68 68 ILE HG22 H 1 0.891 0.003 . 1 . . . A 729 ILE HG22 . 19423 1 616 . 1 1 68 68 ILE HG23 H 1 0.891 0.003 . 1 . . . A 729 ILE HG23 . 19423 1 617 . 1 1 68 68 ILE HD11 H 1 0.202 0.004 . 1 . . . A 729 ILE HD11 . 19423 1 618 . 1 1 68 68 ILE HD12 H 1 0.202 0.004 . 1 . . . A 729 ILE HD12 . 19423 1 619 . 1 1 68 68 ILE HD13 H 1 0.202 0.004 . 1 . . . A 729 ILE HD13 . 19423 1 620 . 1 1 68 68 ILE CA C 13 61.842 0.065 . 1 . . . A 729 ILE CA . 19423 1 621 . 1 1 68 68 ILE CB C 13 39.84 0.072 . 1 . . . A 729 ILE CB . 19423 1 622 . 1 1 68 68 ILE CG1 C 13 26.189 0.11 . 1 . . . A 729 ILE CG1 . 19423 1 623 . 1 1 68 68 ILE CG2 C 13 19.689 0.06 . 1 . . . A 729 ILE CG2 . 19423 1 624 . 1 1 68 68 ILE CD1 C 13 13.931 0.112 . 1 . . . A 729 ILE CD1 . 19423 1 625 . 1 1 68 68 ILE N N 15 113.7 0.2 . 1 . . . A 729 ILE N . 19423 1 626 . 1 1 69 69 THR H H 1 8.034 0.02 . 1 . . . A 730 THR H . 19423 1 627 . 1 1 69 69 THR HA H 1 4.645 0.005 . 1 . . . A 730 THR HA . 19423 1 628 . 1 1 69 69 THR HB H 1 4.253 0.001 . 1 . . . A 730 THR HB . 19423 1 629 . 1 1 69 69 THR HG21 H 1 1.147 0.004 . 1 . . . A 730 THR HG21 . 19423 1 630 . 1 1 69 69 THR HG22 H 1 1.147 0.004 . 1 . . . A 730 THR HG22 . 19423 1 631 . 1 1 69 69 THR HG23 H 1 1.147 0.004 . 1 . . . A 730 THR HG23 . 19423 1 632 . 1 1 69 69 THR CA C 13 59.136 0.067 . 1 . . . A 730 THR CA . 19423 1 633 . 1 1 69 69 THR CB C 13 70.647 0.113 . 1 . . . A 730 THR CB . 19423 1 634 . 1 1 69 69 THR CG2 C 13 20.825 0.13 . 1 . . . A 730 THR CG2 . 19423 1 635 . 1 1 69 69 THR N N 15 113.976 0.2 . 1 . . . A 730 THR N . 19423 1 636 . 1 1 70 70 GLU H H 1 8.713 0.02 . 1 . . . A 731 GLU H . 19423 1 637 . 1 1 70 70 GLU HA H 1 3.945 0.004 . 1 . . . A 731 GLU HA . 19423 1 638 . 1 1 70 70 GLU HB2 H 1 1.943 0.02 . 2 . . . A 731 GLU HB2 . 19423 1 639 . 1 1 70 70 GLU HB3 H 1 1.943 0.02 . 2 . . . A 731 GLU HB3 . 19423 1 640 . 1 1 70 70 GLU HG2 H 1 2.181 0.004 . 2 . . . A 731 GLU HG2 . 19423 1 641 . 1 1 70 70 GLU HG3 H 1 2.145 0.001 . 2 . . . A 731 GLU HG3 . 19423 1 642 . 1 1 70 70 GLU CA C 13 58.559 0.067 . 1 . . . A 731 GLU CA . 19423 1 643 . 1 1 70 70 GLU CB C 13 29.531 0.167 . 1 . . . A 731 GLU CB . 19423 1 644 . 1 1 70 70 GLU CG C 13 35.925 0.136 . 1 . . . A 731 GLU CG . 19423 1 645 . 1 1 70 70 GLU N N 15 120.63 0.2 . 1 . . . A 731 GLU N . 19423 1 646 . 1 1 71 71 LYS H H 1 7.92 0.02 . 1 . . . A 732 LYS H . 19423 1 647 . 1 1 71 71 LYS HA H 1 4.026 0.006 . 1 . . . A 732 LYS HA . 19423 1 648 . 1 1 71 71 LYS HB2 H 1 1.794 0.004 . 2 . . . A 732 LYS HB2 . 19423 1 649 . 1 1 71 71 LYS HB3 H 1 1.623 0.01 . 2 . . . A 732 LYS HB3 . 19423 1 650 . 1 1 71 71 LYS HG2 H 1 1.341 0.002 . 2 . . . A 732 LYS HG2 . 19423 1 651 . 1 1 71 71 LYS HG3 H 1 1.3 0.005 . 2 . . . A 732 LYS HG3 . 19423 1 652 . 1 1 71 71 LYS HD2 H 1 1.567 0.02 . 2 . . . A 732 LYS HD2 . 19423 1 653 . 1 1 71 71 LYS HD3 H 1 1.567 0.02 . 2 . . . A 732 LYS HD3 . 19423 1 654 . 1 1 71 71 LYS HE2 H 1 2.894 0.02 . 2 . . . A 732 LYS HE2 . 19423 1 655 . 1 1 71 71 LYS HE3 H 1 2.894 0.02 . 2 . . . A 732 LYS HE3 . 19423 1 656 . 1 1 71 71 LYS CA C 13 57.421 0.058 . 1 . . . A 732 LYS CA . 19423 1 657 . 1 1 71 71 LYS CB C 13 33.066 0.089 . 1 . . . A 732 LYS CB . 19423 1 658 . 1 1 71 71 LYS CG C 13 25.227 0.066 . 1 . . . A 732 LYS CG . 19423 1 659 . 1 1 71 71 LYS CD C 13 28.886 0.083 . 1 . . . A 732 LYS CD . 19423 1 660 . 1 1 71 71 LYS CE C 13 42.036 0.083 . 1 . . . A 732 LYS CE . 19423 1 661 . 1 1 71 71 LYS N N 15 114.912 0.2 . 1 . . . A 732 LYS N . 19423 1 662 . 1 1 72 72 LYS H H 1 6.907 0.02 . 1 . . . A 733 LYS H . 19423 1 663 . 1 1 72 72 LYS HA H 1 4.194 0.001 . 1 . . . A 733 LYS HA . 19423 1 664 . 1 1 72 72 LYS HD2 H 1 1.192 0.006 . 2 . . . A 733 LYS HD2 . 19423 1 665 . 1 1 72 72 LYS HD3 H 1 1.074 0.003 . 2 . . . A 733 LYS HD3 . 19423 1 666 . 1 1 72 72 LYS HE2 H 1 2.169 0.02 . 2 . . . A 733 LYS HE2 . 19423 1 667 . 1 1 72 72 LYS HE3 H 1 2.169 0.02 . 2 . . . A 733 LYS HE3 . 19423 1 668 . 1 1 72 72 LYS CA C 13 55.184 0.05 . 1 . . . A 733 LYS CA . 19423 1 669 . 1 1 72 72 LYS CB C 13 34.592 0.03 . 1 . . . A 733 LYS CB . 19423 1 670 . 1 1 72 72 LYS CG C 13 24.133 0.106 . 1 . . . A 733 LYS CG . 19423 1 671 . 1 1 72 72 LYS CD C 13 28.131 0.076 . 1 . . . A 733 LYS CD . 19423 1 672 . 1 1 72 72 LYS CE C 13 41.643 0.053 . 1 . . . A 733 LYS CE . 19423 1 673 . 1 1 72 72 LYS N N 15 118.992 0.2 . 1 . . . A 733 LYS N . 19423 1 674 . 1 1 73 73 ALA H H 1 8.011 0.02 . 1 . . . A 734 ALA H . 19423 1 675 . 1 1 73 73 ALA HA H 1 4.963 0.001 . 1 . . . A 734 ALA HA . 19423 1 676 . 1 1 73 73 ALA HB1 H 1 1.127 0.001 . 1 . . . A 734 ALA HB1 . 19423 1 677 . 1 1 73 73 ALA HB2 H 1 1.127 0.001 . 1 . . . A 734 ALA HB2 . 19423 1 678 . 1 1 73 73 ALA HB3 H 1 1.127 0.001 . 1 . . . A 734 ALA HB3 . 19423 1 679 . 1 1 73 73 ALA CA C 13 50.034 0.043 . 1 . . . A 734 ALA CA . 19423 1 680 . 1 1 73 73 ALA CB C 13 23.13 0.037 . 1 . . . A 734 ALA CB . 19423 1 681 . 1 1 73 73 ALA N N 15 127.126 0.2 . 1 . . . A 734 ALA N . 19423 1 682 . 1 1 74 74 PHE H H 1 9.112 0.02 . 1 . . . A 735 PHE H . 19423 1 683 . 1 1 74 74 PHE HA H 1 4.757 0.004 . 1 . . . A 735 PHE HA . 19423 1 684 . 1 1 74 74 PHE HB2 H 1 3.223 0.005 . 2 . . . A 735 PHE HB2 . 19423 1 685 . 1 1 74 74 PHE HB3 H 1 2.74 0.003 . 2 . . . A 735 PHE HB3 . 19423 1 686 . 1 1 74 74 PHE CA C 13 56.854 0.045 . 1 . . . A 735 PHE CA . 19423 1 687 . 1 1 74 74 PHE CB C 13 43.677 0.166 . 1 . . . A 735 PHE CB . 19423 1 688 . 1 1 74 74 PHE N N 15 116.985 0.2 . 1 . . . A 735 PHE N . 19423 1 689 . 1 1 75 75 ARG H H 1 9.105 0.02 . 1 . . . A 736 ARG H . 19423 1 690 . 1 1 75 75 ARG HA H 1 4.501 0.003 . 1 . . . A 736 ARG HA . 19423 1 691 . 1 1 75 75 ARG HB2 H 1 1.976 0.002 . 2 . . . A 736 ARG HB2 . 19423 1 692 . 1 1 75 75 ARG HB3 H 1 1.87 0.003 . 2 . . . A 736 ARG HB3 . 19423 1 693 . 1 1 75 75 ARG HG2 H 1 1.677 0.002 . 2 . . . A 736 ARG HG2 . 19423 1 694 . 1 1 75 75 ARG HG3 H 1 1.642 0.001 . 2 . . . A 736 ARG HG3 . 19423 1 695 . 1 1 75 75 ARG HD2 H 1 3.213 0.001 . 2 . . . A 736 ARG HD2 . 19423 1 696 . 1 1 75 75 ARG HD3 H 1 3.182 0.001 . 2 . . . A 736 ARG HD3 . 19423 1 697 . 1 1 75 75 ARG CA C 13 56.994 0.026 . 1 . . . A 736 ARG CA . 19423 1 698 . 1 1 75 75 ARG CB C 13 30.134 0.04 . 1 . . . A 736 ARG CB . 19423 1 699 . 1 1 75 75 ARG CG C 13 27.405 0.059 . 1 . . . A 736 ARG CG . 19423 1 700 . 1 1 75 75 ARG CD C 13 43.25 0.032 . 1 . . . A 736 ARG CD . 19423 1 701 . 1 1 75 75 ARG N N 15 119.495 0.2 . 1 . . . A 736 ARG N . 19423 1 702 . 1 1 76 76 GLY H H 1 7.145 0.02 . 1 . . . A 737 GLY H . 19423 1 703 . 1 1 76 76 GLY CA C 13 44.803 0.029 . 1 . . . A 737 GLY CA . 19423 1 704 . 1 1 76 76 GLY N N 15 104.035 0.2 . 1 . . . A 737 GLY N . 19423 1 705 . 1 1 77 77 LEU H H 1 7.856 0.02 . 1 . . . A 738 LEU H . 19423 1 706 . 1 1 77 77 LEU HA H 1 3.375 0.002 . 1 . . . A 738 LEU HA . 19423 1 707 . 1 1 77 77 LEU HB2 H 1 1.104 0.001 . 2 . . . A 738 LEU HB2 . 19423 1 708 . 1 1 77 77 LEU HB3 H 1 0.917 0.006 . 2 . . . A 738 LEU HB3 . 19423 1 709 . 1 1 77 77 LEU HG H 1 0.934 0.003 . 1 . . . A 738 LEU HG . 19423 1 710 . 1 1 77 77 LEU HD11 H 1 0.175 0.003 . 2 . . . A 738 LEU HD11 . 19423 1 711 . 1 1 77 77 LEU HD12 H 1 0.175 0.003 . 2 . . . A 738 LEU HD12 . 19423 1 712 . 1 1 77 77 LEU HD13 H 1 0.175 0.003 . 2 . . . A 738 LEU HD13 . 19423 1 713 . 1 1 77 77 LEU HD21 H 1 0.197 0.005 . 2 . . . A 738 LEU HD21 . 19423 1 714 . 1 1 77 77 LEU HD22 H 1 0.197 0.005 . 2 . . . A 738 LEU HD22 . 19423 1 715 . 1 1 77 77 LEU HD23 H 1 0.197 0.005 . 2 . . . A 738 LEU HD23 . 19423 1 716 . 1 1 77 77 LEU CA C 13 57.113 0.061 . 1 . . . A 738 LEU CA . 19423 1 717 . 1 1 77 77 LEU CB C 13 42.102 0.068 . 1 . . . A 738 LEU CB . 19423 1 718 . 1 1 77 77 LEU CG C 13 26.576 0.106 . 1 . . . A 738 LEU CG . 19423 1 719 . 1 1 77 77 LEU CD1 C 13 24.632 0.096 . 2 . . . A 738 LEU CD1 . 19423 1 720 . 1 1 77 77 LEU CD2 C 13 24.109 0.119 . 2 . . . A 738 LEU CD2 . 19423 1 721 . 1 1 77 77 LEU N N 15 120.978 0.2 . 1 . . . A 738 LEU N . 19423 1 722 . 1 1 78 78 THR H H 1 8.128 0.02 . 1 . . . A 739 THR H . 19423 1 723 . 1 1 78 78 THR HA H 1 3.575 0.001 . 1 . . . A 739 THR HA . 19423 1 724 . 1 1 78 78 THR HB H 1 4.006 0.001 . 1 . . . A 739 THR HB . 19423 1 725 . 1 1 78 78 THR HG21 H 1 1.094 0.005 . 1 . . . A 739 THR HG21 . 19423 1 726 . 1 1 78 78 THR HG22 H 1 1.094 0.005 . 1 . . . A 739 THR HG22 . 19423 1 727 . 1 1 78 78 THR HG23 H 1 1.094 0.005 . 1 . . . A 739 THR HG23 . 19423 1 728 . 1 1 78 78 THR CA C 13 66.466 0.068 . 1 . . . A 739 THR CA . 19423 1 729 . 1 1 78 78 THR CB C 13 67.415 0.065 . 1 . . . A 739 THR CB . 19423 1 730 . 1 1 78 78 THR CG2 C 13 21.659 0.104 . 1 . . . A 739 THR CG2 . 19423 1 731 . 1 1 78 78 THR N N 15 112.335 0.2 . 1 . . . A 739 THR N . 19423 1 732 . 1 1 79 79 GLU H H 1 8.132 0.02 . 1 . . . A 740 GLU H . 19423 1 733 . 1 1 79 79 GLU HA H 1 3.825 0.002 . 1 . . . A 740 GLU HA . 19423 1 734 . 1 1 79 79 GLU HB2 H 1 2.056 0.02 . 2 . . . A 740 GLU HB2 . 19423 1 735 . 1 1 79 79 GLU HB3 H 1 2.056 0.02 . 2 . . . A 740 GLU HB3 . 19423 1 736 . 1 1 79 79 GLU HG2 H 1 2.475 0.002 . 2 . . . A 740 GLU HG2 . 19423 1 737 . 1 1 79 79 GLU HG3 H 1 2.322 0.003 . 2 . . . A 740 GLU HG3 . 19423 1 738 . 1 1 79 79 GLU CA C 13 60.108 0.031 . 1 . . . A 740 GLU CA . 19423 1 739 . 1 1 79 79 GLU CB C 13 29.568 0.029 . 1 . . . A 740 GLU CB . 19423 1 740 . 1 1 79 79 GLU CG C 13 37.53 0.059 . 1 . . . A 740 GLU CG . 19423 1 741 . 1 1 79 79 GLU N N 15 121.095 0.2 . 1 . . . A 740 GLU N . 19423 1 742 . 1 1 80 80 LEU H H 1 6.767 0.02 . 1 . . . A 741 LEU H . 19423 1 743 . 1 1 80 80 LEU HA H 1 2.008 0.003 . 1 . . . A 741 LEU HA . 19423 1 744 . 1 1 80 80 LEU HB2 H 1 1.566 0.003 . 2 . . . A 741 LEU HB2 . 19423 1 745 . 1 1 80 80 LEU HB3 H 1 1.122 0.004 . 2 . . . A 741 LEU HB3 . 19423 1 746 . 1 1 80 80 LEU HG H 1 0.904 0.002 . 1 . . . A 741 LEU HG . 19423 1 747 . 1 1 80 80 LEU HD11 H 1 1.378 0.003 . 2 . . . A 741 LEU HD11 . 19423 1 748 . 1 1 80 80 LEU HD12 H 1 1.378 0.003 . 2 . . . A 741 LEU HD12 . 19423 1 749 . 1 1 80 80 LEU HD13 H 1 1.378 0.003 . 2 . . . A 741 LEU HD13 . 19423 1 750 . 1 1 80 80 LEU HD21 H 1 0.54 0.002 . 2 . . . A 741 LEU HD21 . 19423 1 751 . 1 1 80 80 LEU HD22 H 1 0.54 0.002 . 2 . . . A 741 LEU HD22 . 19423 1 752 . 1 1 80 80 LEU HD23 H 1 0.54 0.002 . 2 . . . A 741 LEU HD23 . 19423 1 753 . 1 1 80 80 LEU CA C 13 58.593 0.036 . 1 . . . A 741 LEU CA . 19423 1 754 . 1 1 80 80 LEU CB C 13 41.953 0.053 . 1 . . . A 741 LEU CB . 19423 1 755 . 1 1 80 80 LEU CG C 13 28.438 0.078 . 1 . . . A 741 LEU CG . 19423 1 756 . 1 1 80 80 LEU CD1 C 13 27.471 0.08 . 2 . . . A 741 LEU CD1 . 19423 1 757 . 1 1 80 80 LEU CD2 C 13 24.345 0.083 . 2 . . . A 741 LEU CD2 . 19423 1 758 . 1 1 80 80 LEU N N 15 121.776 0.2 . 1 . . . A 741 LEU N . 19423 1 759 . 1 1 81 81 VAL H H 1 7.691 0.02 . 1 . . . A 742 VAL H . 19423 1 760 . 1 1 81 81 VAL HA H 1 2.721 0.003 . 1 . . . A 742 VAL HA . 19423 1 761 . 1 1 81 81 VAL HB H 1 1.145 0.002 . 1 . . . A 742 VAL HB . 19423 1 762 . 1 1 81 81 VAL HG11 H 1 -0.317 0.001 . 2 . . . A 742 VAL HG11 . 19423 1 763 . 1 1 81 81 VAL HG12 H 1 -0.317 0.001 . 2 . . . A 742 VAL HG12 . 19423 1 764 . 1 1 81 81 VAL HG13 H 1 -0.317 0.001 . 2 . . . A 742 VAL HG13 . 19423 1 765 . 1 1 81 81 VAL HG21 H 1 -0.397 0.002 . 2 . . . A 742 VAL HG21 . 19423 1 766 . 1 1 81 81 VAL HG22 H 1 -0.397 0.002 . 2 . . . A 742 VAL HG22 . 19423 1 767 . 1 1 81 81 VAL HG23 H 1 -0.397 0.002 . 2 . . . A 742 VAL HG23 . 19423 1 768 . 1 1 81 81 VAL CA C 13 66.924 0.072 . 1 . . . A 742 VAL CA . 19423 1 769 . 1 1 81 81 VAL CB C 13 31.237 0.062 . 1 . . . A 742 VAL CB . 19423 1 770 . 1 1 81 81 VAL CG1 C 13 22.39 0.057 . 2 . . . A 742 VAL CG1 . 19423 1 771 . 1 1 81 81 VAL CG2 C 13 19.494 0.048 . 2 . . . A 742 VAL CG2 . 19423 1 772 . 1 1 81 81 VAL N N 15 119.301 0.2 . 1 . . . A 742 VAL N . 19423 1 773 . 1 1 82 82 GLU H H 1 8.176 0.02 . 1 . . . A 743 GLU H . 19423 1 774 . 1 1 82 82 GLU HA H 1 4.054 0.003 . 1 . . . A 743 GLU HA . 19423 1 775 . 1 1 82 82 GLU HB2 H 1 1.931 0.003 . 2 . . . A 743 GLU HB2 . 19423 1 776 . 1 1 82 82 GLU HB3 H 1 1.823 0.002 . 2 . . . A 743 GLU HB3 . 19423 1 777 . 1 1 82 82 GLU HG2 H 1 2.428 0.004 . 2 . . . A 743 GLU HG2 . 19423 1 778 . 1 1 82 82 GLU HG3 H 1 2.139 0.003 . 2 . . . A 743 GLU HG3 . 19423 1 779 . 1 1 82 82 GLU CA C 13 59.061 0.024 . 1 . . . A 743 GLU CA . 19423 1 780 . 1 1 82 82 GLU CB C 13 29.409 0.071 . 1 . . . A 743 GLU CB . 19423 1 781 . 1 1 82 82 GLU CG C 13 37.029 0.072 . 1 . . . A 743 GLU CG . 19423 1 782 . 1 1 82 82 GLU N N 15 116.248 0.2 . 1 . . . A 743 GLU N . 19423 1 783 . 1 1 83 83 PHE H H 1 7.567 0.02 . 1 . . . A 744 PHE H . 19423 1 784 . 1 1 83 83 PHE HA H 1 3.894 0.002 . 1 . . . A 744 PHE HA . 19423 1 785 . 1 1 83 83 PHE HB2 H 1 2.842 0.003 . 2 . . . A 744 PHE HB2 . 19423 1 786 . 1 1 83 83 PHE HB3 H 1 2.502 0.002 . 2 . . . A 744 PHE HB3 . 19423 1 787 . 1 1 83 83 PHE CA C 13 62.586 0.036 . 1 . . . A 744 PHE CA . 19423 1 788 . 1 1 83 83 PHE CB C 13 39.875 0.079 . 1 . . . A 744 PHE CB . 19423 1 789 . 1 1 83 83 PHE N N 15 119.391 0.2 . 1 . . . A 744 PHE N . 19423 1 790 . 1 1 84 84 TYR H H 1 7.527 0.02 . 1 . . . A 745 TYR H . 19423 1 791 . 1 1 84 84 TYR HA H 1 4.979 0.003 . 1 . . . A 745 TYR HA . 19423 1 792 . 1 1 84 84 TYR HB2 H 1 3.2 0.005 . 2 . . . A 745 TYR HB2 . 19423 1 793 . 1 1 84 84 TYR HB3 H 1 2.288 0.001 . 2 . . . A 745 TYR HB3 . 19423 1 794 . 1 1 84 84 TYR CA C 13 60.938 0.03 . 1 . . . A 745 TYR CA . 19423 1 795 . 1 1 84 84 TYR CB C 13 36.848 0.072 . 1 . . . A 745 TYR CB . 19423 1 796 . 1 1 84 84 TYR N N 15 117.678 0.2 . 1 . . . A 745 TYR N . 19423 1 797 . 1 1 85 85 GLN H H 1 7.884 0.02 . 1 . . . A 746 GLN H . 19423 1 798 . 1 1 85 85 GLN HA H 1 4.331 0.004 . 1 . . . A 746 GLN HA . 19423 1 799 . 1 1 85 85 GLN HB2 H 1 2.205 0.002 . 2 . . . A 746 GLN HB2 . 19423 1 800 . 1 1 85 85 GLN HB3 H 1 1.952 0.004 . 2 . . . A 746 GLN HB3 . 19423 1 801 . 1 1 85 85 GLN CA C 13 58.212 0.054 . 1 . . . A 746 GLN CA . 19423 1 802 . 1 1 85 85 GLN CB C 13 30.218 0.127 . 1 . . . A 746 GLN CB . 19423 1 803 . 1 1 85 85 GLN CG C 13 35.01 0.042 . 1 . . . A 746 GLN CG . 19423 1 804 . 1 1 85 85 GLN N N 15 118.45 0.2 . 1 . . . A 746 GLN N . 19423 1 805 . 1 1 86 86 GLN H H 1 6.87 0.02 . 1 . . . A 747 GLN H . 19423 1 806 . 1 1 86 86 GLN HA H 1 4.261 0.003 . 1 . . . A 747 GLN HA . 19423 1 807 . 1 1 86 86 GLN HB2 H 1 1.902 0.003 . 2 . . . A 747 GLN HB2 . 19423 1 808 . 1 1 86 86 GLN HB3 H 1 1.631 0.002 . 2 . . . A 747 GLN HB3 . 19423 1 809 . 1 1 86 86 GLN HG2 H 1 2.229 0.003 . 2 . . . A 747 GLN HG2 . 19423 1 810 . 1 1 86 86 GLN HG3 H 1 2.144 0.002 . 2 . . . A 747 GLN HG3 . 19423 1 811 . 1 1 86 86 GLN CA C 13 55.356 0.058 . 1 . . . A 747 GLN CA . 19423 1 812 . 1 1 86 86 GLN CB C 13 30.837 0.107 . 1 . . . A 747 GLN CB . 19423 1 813 . 1 1 86 86 GLN CG C 13 33.494 0.072 . 1 . . . A 747 GLN CG . 19423 1 814 . 1 1 86 86 GLN N N 15 114.603 0.2 . 1 . . . A 747 GLN N . 19423 1 815 . 1 1 87 87 ASN H H 1 7.448 0.02 . 1 . . . A 748 ASN H . 19423 1 816 . 1 1 87 87 ASN HA H 1 4.452 0.002 . 1 . . . A 748 ASN HA . 19423 1 817 . 1 1 87 87 ASN HB2 H 1 2.079 0.001 . 2 . . . A 748 ASN HB2 . 19423 1 818 . 1 1 87 87 ASN HB3 H 1 1.66 0.001 . 2 . . . A 748 ASN HB3 . 19423 1 819 . 1 1 87 87 ASN CA C 13 52.094 0.035 . 1 . . . A 748 ASN CA . 19423 1 820 . 1 1 87 87 ASN CB C 13 41.31 0.046 . 1 . . . A 748 ASN CB . 19423 1 821 . 1 1 87 87 ASN N N 15 119.068 0.2 . 1 . . . A 748 ASN N . 19423 1 822 . 1 1 88 88 SER H H 1 8.194 0.02 . 1 . . . A 749 SER H . 19423 1 823 . 1 1 88 88 SER HA H 1 3.732 0.002 . 1 . . . A 749 SER HA . 19423 1 824 . 1 1 88 88 SER HB2 H 1 3.857 0.001 . 2 . . . A 749 SER HB2 . 19423 1 825 . 1 1 88 88 SER HB3 H 1 3.556 0.003 . 2 . . . A 749 SER HB3 . 19423 1 826 . 1 1 88 88 SER CA C 13 58.103 0.046 . 1 . . . A 749 SER CA . 19423 1 827 . 1 1 88 88 SER CB C 13 62.795 0.049 . 1 . . . A 749 SER CB . 19423 1 828 . 1 1 88 88 SER N N 15 111.498 0.2 . 1 . . . A 749 SER N . 19423 1 829 . 1 1 89 89 LEU H H 1 8.367 0.02 . 1 . . . A 750 LEU H . 19423 1 830 . 1 1 89 89 LEU HA H 1 4.173 0.002 . 1 . . . A 750 LEU HA . 19423 1 831 . 1 1 89 89 LEU HB2 H 1 2.175 0.004 . 2 . . . A 750 LEU HB2 . 19423 1 832 . 1 1 89 89 LEU HB3 H 1 1.567 0.006 . 2 . . . A 750 LEU HB3 . 19423 1 833 . 1 1 89 89 LEU HG H 1 1.62 0.004 . 1 . . . A 750 LEU HG . 19423 1 834 . 1 1 89 89 LEU HD11 H 1 0.455 0.002 . 2 . . . A 750 LEU HD11 . 19423 1 835 . 1 1 89 89 LEU HD12 H 1 0.455 0.002 . 2 . . . A 750 LEU HD12 . 19423 1 836 . 1 1 89 89 LEU HD13 H 1 0.455 0.002 . 2 . . . A 750 LEU HD13 . 19423 1 837 . 1 1 89 89 LEU HD21 H 1 0.306 0.001 . 2 . . . A 750 LEU HD21 . 19423 1 838 . 1 1 89 89 LEU HD22 H 1 0.306 0.001 . 2 . . . A 750 LEU HD22 . 19423 1 839 . 1 1 89 89 LEU HD23 H 1 0.306 0.001 . 2 . . . A 750 LEU HD23 . 19423 1 840 . 1 1 89 89 LEU CA C 13 57.145 0.046 . 1 . . . A 750 LEU CA . 19423 1 841 . 1 1 89 89 LEU CB C 13 42.533 0.107 . 1 . . . A 750 LEU CB . 19423 1 842 . 1 1 89 89 LEU CG C 13 27.646 0.082 . 1 . . . A 750 LEU CG . 19423 1 843 . 1 1 89 89 LEU CD1 C 13 25.607 0.138 . 2 . . . A 750 LEU CD1 . 19423 1 844 . 1 1 89 89 LEU CD2 C 13 23.996 0.098 . 2 . . . A 750 LEU CD2 . 19423 1 845 . 1 1 89 89 LEU N N 15 126.044 0.2 . 1 . . . A 750 LEU N . 19423 1 846 . 1 1 90 90 LYS H H 1 8.329 0.02 . 1 . . . A 751 LYS H . 19423 1 847 . 1 1 90 90 LYS HA H 1 4.225 0.002 . 1 . . . A 751 LYS HA . 19423 1 848 . 1 1 90 90 LYS HB2 H 1 1.777 0.005 . 2 . . . A 751 LYS HB2 . 19423 1 849 . 1 1 90 90 LYS HB3 H 1 1.44 0.004 . 2 . . . A 751 LYS HB3 . 19423 1 850 . 1 1 90 90 LYS HG2 H 1 1.254 0.004 . 2 . . . A 751 LYS HG2 . 19423 1 851 . 1 1 90 90 LYS HG3 H 1 1.157 0.003 . 2 . . . A 751 LYS HG3 . 19423 1 852 . 1 1 90 90 LYS HD2 H 1 1.474 0.02 . 2 . . . A 751 LYS HD2 . 19423 1 853 . 1 1 90 90 LYS HD3 H 1 1.474 0.02 . 2 . . . A 751 LYS HD3 . 19423 1 854 . 1 1 90 90 LYS HE2 H 1 2.864 0.02 . 2 . . . A 751 LYS HE2 . 19423 1 855 . 1 1 90 90 LYS HE3 H 1 2.864 0.02 . 2 . . . A 751 LYS HE3 . 19423 1 856 . 1 1 90 90 LYS CA C 13 57.833 0.078 . 1 . . . A 751 LYS CA . 19423 1 857 . 1 1 90 90 LYS CB C 13 32.158 0.09 . 1 . . . A 751 LYS CB . 19423 1 858 . 1 1 90 90 LYS CG C 13 24.053 0.047 . 1 . . . A 751 LYS CG . 19423 1 859 . 1 1 90 90 LYS CD C 13 29.287 0.116 . 1 . . . A 751 LYS CD . 19423 1 860 . 1 1 90 90 LYS CE C 13 42.133 0.105 . 1 . . . A 751 LYS CE . 19423 1 861 . 1 1 90 90 LYS N N 15 121.037 0.2 . 1 . . . A 751 LYS N . 19423 1 862 . 1 1 91 91 ASP H H 1 7.246 0.02 . 1 . . . A 752 ASP H . 19423 1 863 . 1 1 91 91 ASP HA H 1 4.387 0.001 . 1 . . . A 752 ASP HA . 19423 1 864 . 1 1 91 91 ASP HB2 H 1 2.719 0.02 . 2 . . . A 752 ASP HB2 . 19423 1 865 . 1 1 91 91 ASP HB3 H 1 2.719 0.02 . 2 . . . A 752 ASP HB3 . 19423 1 866 . 1 1 91 91 ASP CA C 13 55.98 0.082 . 1 . . . A 752 ASP CA . 19423 1 867 . 1 1 91 91 ASP CB C 13 41 0.103 . 1 . . . A 752 ASP CB . 19423 1 868 . 1 1 91 91 ASP N N 15 116.351 0.2 . 1 . . . A 752 ASP N . 19423 1 869 . 1 1 92 92 CYS H H 1 7.923 0.02 . 1 . . . A 753 CYS H . 19423 1 870 . 1 1 92 92 CYS HA H 1 4.258 0.002 . 1 . . . A 753 CYS HA . 19423 1 871 . 1 1 92 92 CYS HB2 H 1 2.629 0.003 . 2 . . . A 753 CYS HB2 . 19423 1 872 . 1 1 92 92 CYS HB3 H 1 2.15 0.002 . 2 . . . A 753 CYS HB3 . 19423 1 873 . 1 1 92 92 CYS CA C 13 59.02 0.024 . 1 . . . A 753 CYS CA . 19423 1 874 . 1 1 92 92 CYS CB C 13 29.603 0.104 . 1 . . . A 753 CYS CB . 19423 1 875 . 1 1 92 92 CYS N N 15 115.599 0.2 . 1 . . . A 753 CYS N . 19423 1 876 . 1 1 93 93 PHE H H 1 8.064 0.02 . 1 . . . A 754 PHE H . 19423 1 877 . 1 1 93 93 PHE HA H 1 4.703 0.002 . 1 . . . A 754 PHE HA . 19423 1 878 . 1 1 93 93 PHE HB2 H 1 2.934 0.005 . 2 . . . A 754 PHE HB2 . 19423 1 879 . 1 1 93 93 PHE HB3 H 1 2.662 0.005 . 2 . . . A 754 PHE HB3 . 19423 1 880 . 1 1 93 93 PHE CA C 13 56.359 0.087 . 1 . . . A 754 PHE CA . 19423 1 881 . 1 1 93 93 PHE CB C 13 40.918 0.09 . 1 . . . A 754 PHE CB . 19423 1 882 . 1 1 93 93 PHE N N 15 118.65 0.2 . 1 . . . A 754 PHE N . 19423 1 883 . 1 1 94 94 LYS H H 1 8.362 0.02 . 1 . . . A 755 LYS H . 19423 1 884 . 1 1 94 94 LYS HA H 1 4.128 0.003 . 1 . . . A 755 LYS HA . 19423 1 885 . 1 1 94 94 LYS HB2 H 1 1.746 0.02 . 2 . . . A 755 LYS HB2 . 19423 1 886 . 1 1 94 94 LYS HB3 H 1 1.746 0.02 . 2 . . . A 755 LYS HB3 . 19423 1 887 . 1 1 94 94 LYS HD2 H 1 1.623 0.02 . 2 . . . A 755 LYS HD2 . 19423 1 888 . 1 1 94 94 LYS HD3 H 1 1.623 0.02 . 2 . . . A 755 LYS HD3 . 19423 1 889 . 1 1 94 94 LYS CA C 13 58.951 0.043 . 1 . . . A 755 LYS CA . 19423 1 890 . 1 1 94 94 LYS CB C 13 32.38 0.152 . 1 . . . A 755 LYS CB . 19423 1 891 . 1 1 94 94 LYS CG C 13 24.721 0.115 . 1 . . . A 755 LYS CG . 19423 1 892 . 1 1 94 94 LYS CD C 13 29.042 0.057 . 1 . . . A 755 LYS CD . 19423 1 893 . 1 1 94 94 LYS CE C 13 42.039 0.015 . 1 . . . A 755 LYS CE . 19423 1 894 . 1 1 94 94 LYS N N 15 122.591 0.2 . 1 . . . A 755 LYS N . 19423 1 895 . 1 1 95 95 SER H H 1 8.399 0.02 . 1 . . . A 756 SER H . 19423 1 896 . 1 1 95 95 SER HA H 1 4.287 0.02 . 1 . . . A 756 SER HA . 19423 1 897 . 1 1 95 95 SER CA C 13 58.835 0.079 . 1 . . . A 756 SER CA . 19423 1 898 . 1 1 95 95 SER CB C 13 63.096 0.164 . 1 . . . A 756 SER CB . 19423 1 899 . 1 1 95 95 SER N N 15 112.333 0.2 . 1 . . . A 756 SER N . 19423 1 900 . 1 1 96 96 LEU H H 1 7.866 0.02 . 1 . . . A 757 LEU H . 19423 1 901 . 1 1 96 96 LEU HA H 1 3.909 0.003 . 1 . . . A 757 LEU HA . 19423 1 902 . 1 1 96 96 LEU HB2 H 1 1.303 0.008 . 2 . . . A 757 LEU HB2 . 19423 1 903 . 1 1 96 96 LEU HB3 H 1 1.218 0.004 . 2 . . . A 757 LEU HB3 . 19423 1 904 . 1 1 96 96 LEU HG H 1 1.227 0.001 . 1 . . . A 757 LEU HG . 19423 1 905 . 1 1 96 96 LEU HD11 H 1 0.302 0.001 . 2 . . . A 757 LEU HD11 . 19423 1 906 . 1 1 96 96 LEU HD12 H 1 0.302 0.001 . 2 . . . A 757 LEU HD12 . 19423 1 907 . 1 1 96 96 LEU HD13 H 1 0.302 0.001 . 2 . . . A 757 LEU HD13 . 19423 1 908 . 1 1 96 96 LEU HD21 H 1 0.21 0.001 . 2 . . . A 757 LEU HD21 . 19423 1 909 . 1 1 96 96 LEU HD22 H 1 0.21 0.001 . 2 . . . A 757 LEU HD22 . 19423 1 910 . 1 1 96 96 LEU HD23 H 1 0.21 0.001 . 2 . . . A 757 LEU HD23 . 19423 1 911 . 1 1 96 96 LEU CA C 13 52.643 0.039 . 1 . . . A 757 LEU CA . 19423 1 912 . 1 1 96 96 LEU CB C 13 41.585 0.042 . 1 . . . A 757 LEU CB . 19423 1 913 . 1 1 96 96 LEU CG C 13 26.548 0.098 . 1 . . . A 757 LEU CG . 19423 1 914 . 1 1 96 96 LEU CD1 C 13 25.38 0.156 . 2 . . . A 757 LEU CD1 . 19423 1 915 . 1 1 96 96 LEU CD2 C 13 24.847 0.221 . 2 . . . A 757 LEU CD2 . 19423 1 916 . 1 1 96 96 LEU N N 15 125.918 0.2 . 1 . . . A 757 LEU N . 19423 1 917 . 1 1 97 97 ASP H H 1 6.624 0.02 . 1 . . . A 758 ASP H . 19423 1 918 . 1 1 97 97 ASP HA H 1 4.488 0.001 . 1 . . . A 758 ASP HA . 19423 1 919 . 1 1 97 97 ASP HB2 H 1 2.967 0.003 . 2 . . . A 758 ASP HB2 . 19423 1 920 . 1 1 97 97 ASP HB3 H 1 2.225 0.002 . 2 . . . A 758 ASP HB3 . 19423 1 921 . 1 1 97 97 ASP CA C 13 51.833 0.058 . 1 . . . A 758 ASP CA . 19423 1 922 . 1 1 97 97 ASP CB C 13 38.692 0.07 . 1 . . . A 758 ASP CB . 19423 1 923 . 1 1 97 97 ASP N N 15 119.829 0.2 . 1 . . . A 758 ASP N . 19423 1 924 . 1 1 98 98 THR H H 1 7.53 0.02 . 1 . . . A 759 THR H . 19423 1 925 . 1 1 98 98 THR HA H 1 4.62 0.004 . 1 . . . A 759 THR HA . 19423 1 926 . 1 1 98 98 THR HB H 1 3.831 0.001 . 1 . . . A 759 THR HB . 19423 1 927 . 1 1 98 98 THR HG21 H 1 0.437 0.001 . 1 . . . A 759 THR HG21 . 19423 1 928 . 1 1 98 98 THR HG22 H 1 0.437 0.001 . 1 . . . A 759 THR HG22 . 19423 1 929 . 1 1 98 98 THR HG23 H 1 0.437 0.001 . 1 . . . A 759 THR HG23 . 19423 1 930 . 1 1 98 98 THR CA C 13 59.935 0.07 . 1 . . . A 759 THR CA . 19423 1 931 . 1 1 98 98 THR CB C 13 68.841 0.054 . 1 . . . A 759 THR CB . 19423 1 932 . 1 1 98 98 THR CG2 C 13 19.16 0.027 . 1 . . . A 759 THR CG2 . 19423 1 933 . 1 1 98 98 THR N N 15 115.684 0.2 . 1 . . . A 759 THR N . 19423 1 934 . 1 1 99 99 THR H H 1 7.484 0.02 . 1 . . . A 760 THR H . 19423 1 935 . 1 1 99 99 THR HA H 1 4.521 0.001 . 1 . . . A 760 THR HA . 19423 1 936 . 1 1 99 99 THR HB H 1 3.983 0.001 . 1 . . . A 760 THR HB . 19423 1 937 . 1 1 99 99 THR HG21 H 1 0.649 0.02 . 1 . . . A 760 THR HG21 . 19423 1 938 . 1 1 99 99 THR HG22 H 1 0.649 0.02 . 1 . . . A 760 THR HG22 . 19423 1 939 . 1 1 99 99 THR HG23 H 1 0.649 0.02 . 1 . . . A 760 THR HG23 . 19423 1 940 . 1 1 99 99 THR CA C 13 60.598 0.067 . 1 . . . A 760 THR CA . 19423 1 941 . 1 1 99 99 THR CB C 13 70.926 0.061 . 1 . . . A 760 THR CB . 19423 1 942 . 1 1 99 99 THR CG2 C 13 21.437 0.034 . 1 . . . A 760 THR CG2 . 19423 1 943 . 1 1 99 99 THR N N 15 113.912 0.2 . 1 . . . A 760 THR N . 19423 1 944 . 1 1 100 100 LEU H H 1 8.215 0.02 . 1 . . . A 761 LEU H . 19423 1 945 . 1 1 100 100 LEU HA H 1 3.487 0.003 . 1 . . . A 761 LEU HA . 19423 1 946 . 1 1 100 100 LEU HG H 1 0.25 0.001 . 1 . . . A 761 LEU HG . 19423 1 947 . 1 1 100 100 LEU HD11 H 1 1.037 0.002 . 2 . . . A 761 LEU HD11 . 19423 1 948 . 1 1 100 100 LEU HD12 H 1 1.037 0.002 . 2 . . . A 761 LEU HD12 . 19423 1 949 . 1 1 100 100 LEU HD13 H 1 1.037 0.002 . 2 . . . A 761 LEU HD13 . 19423 1 950 . 1 1 100 100 LEU HD21 H 1 0.073 0.001 . 2 . . . A 761 LEU HD21 . 19423 1 951 . 1 1 100 100 LEU HD22 H 1 0.073 0.001 . 2 . . . A 761 LEU HD22 . 19423 1 952 . 1 1 100 100 LEU HD23 H 1 0.073 0.001 . 2 . . . A 761 LEU HD23 . 19423 1 953 . 1 1 100 100 LEU CA C 13 53.645 0.052 . 1 . . . A 761 LEU CA . 19423 1 954 . 1 1 100 100 LEU CB C 13 36.221 0.057 . 1 . . . A 761 LEU CB . 19423 1 955 . 1 1 100 100 LEU CG C 13 26.126 0.087 . 1 . . . A 761 LEU CG . 19423 1 956 . 1 1 100 100 LEU CD1 C 13 24.766 0.131 . 2 . . . A 761 LEU CD1 . 19423 1 957 . 1 1 100 100 LEU CD2 C 13 22.995 0.09 . 2 . . . A 761 LEU CD2 . 19423 1 958 . 1 1 100 100 LEU N N 15 117.851 0.2 . 1 . . . A 761 LEU N . 19423 1 959 . 1 1 101 101 GLN H H 1 7.062 0.02 . 1 . . . A 762 GLN H . 19423 1 960 . 1 1 101 101 GLN HA H 1 3.885 0.002 . 1 . . . A 762 GLN HA . 19423 1 961 . 1 1 101 101 GLN HB2 H 1 1.424 0.005 . 2 . . . A 762 GLN HB2 . 19423 1 962 . 1 1 101 101 GLN HB3 H 1 0.951 0.003 . 2 . . . A 762 GLN HB3 . 19423 1 963 . 1 1 101 101 GLN HG2 H 1 1.773 0.003 . 2 . . . A 762 GLN HG2 . 19423 1 964 . 1 1 101 101 GLN HG3 H 1 1.229 0.002 . 2 . . . A 762 GLN HG3 . 19423 1 965 . 1 1 101 101 GLN CA C 13 59.688 0.027 . 1 . . . A 762 GLN CA . 19423 1 966 . 1 1 101 101 GLN CB C 13 30.738 0.047 . 1 . . . A 762 GLN CB . 19423 1 967 . 1 1 101 101 GLN CG C 13 33.952 0.039 . 1 . . . A 762 GLN CG . 19423 1 968 . 1 1 101 101 GLN N N 15 125.685 0.2 . 1 . . . A 762 GLN N . 19423 1 969 . 1 1 102 102 PHE H H 1 7.908 0.02 . 1 . . . A 763 PHE H . 19423 1 970 . 1 1 102 102 PHE HA H 1 5.507 0.002 . 1 . . . A 763 PHE HA . 19423 1 971 . 1 1 102 102 PHE HB2 H 1 3.206 0.002 . 2 . . . A 763 PHE HB2 . 19423 1 972 . 1 1 102 102 PHE HB3 H 1 2.941 0.003 . 2 . . . A 763 PHE HB3 . 19423 1 973 . 1 1 102 102 PHE CA C 13 53.076 0.04 . 1 . . . A 763 PHE CA . 19423 1 974 . 1 1 102 102 PHE CB C 13 40.964 0.058 . 1 . . . A 763 PHE CB . 19423 1 975 . 1 1 102 102 PHE N N 15 115.488 0.2 . 1 . . . A 763 PHE N . 19423 1 976 . 1 1 103 103 PRO HA H 1 3.585 0.003 . 1 . . . A 764 PRO HA . 19423 1 977 . 1 1 103 103 PRO HG2 H 1 2.423 0.003 . 2 . . . A 764 PRO HG2 . 19423 1 978 . 1 1 103 103 PRO HG3 H 1 2.026 0.003 . 2 . . . A 764 PRO HG3 . 19423 1 979 . 1 1 103 103 PRO HD2 H 1 4.103 0.001 . 2 . . . A 764 PRO HD2 . 19423 1 980 . 1 1 103 103 PRO HD3 H 1 4.041 0.002 . 2 . . . A 764 PRO HD3 . 19423 1 981 . 1 1 103 103 PRO CA C 13 62.683 0.054 . 1 . . . A 764 PRO CA . 19423 1 982 . 1 1 103 103 PRO CB C 13 32.426 0.059 . 1 . . . A 764 PRO CB . 19423 1 983 . 1 1 103 103 PRO CG C 13 27.955 0.083 . 1 . . . A 764 PRO CG . 19423 1 984 . 1 1 103 103 PRO CD C 13 50.959 0.034 . 1 . . . A 764 PRO CD . 19423 1 985 . 1 1 104 104 PHE H H 1 8.268 0.02 . 1 . . . A 765 PHE H . 19423 1 986 . 1 1 104 104 PHE HA H 1 4.102 0.001 . 1 . . . A 765 PHE HA . 19423 1 987 . 1 1 104 104 PHE HB2 H 1 2.967 0.004 . 2 . . . A 765 PHE HB2 . 19423 1 988 . 1 1 104 104 PHE HB3 H 1 2.738 0.002 . 2 . . . A 765 PHE HB3 . 19423 1 989 . 1 1 104 104 PHE CA C 13 60.58 0.058 . 1 . . . A 765 PHE CA . 19423 1 990 . 1 1 104 104 PHE CB C 13 38.308 0.047 . 1 . . . A 765 PHE CB . 19423 1 991 . 1 1 104 104 PHE N N 15 120.71 0.2 . 1 . . . A 765 PHE N . 19423 1 992 . 1 1 105 105 LYS H H 1 6.766 0.02 . 1 . . . A 766 LYS H . 19423 1 993 . 1 1 105 105 LYS HA H 1 3.914 0.003 . 1 . . . A 766 LYS HA . 19423 1 994 . 1 1 105 105 LYS HB2 H 1 1.504 0.007 . 2 . . . A 766 LYS HB2 . 19423 1 995 . 1 1 105 105 LYS HB3 H 1 1.365 0.007 . 2 . . . A 766 LYS HB3 . 19423 1 996 . 1 1 105 105 LYS HG2 H 1 0.502 0.004 . 2 . . . A 766 LYS HG2 . 19423 1 997 . 1 1 105 105 LYS HG3 H 1 -0.133 0.001 . 2 . . . A 766 LYS HG3 . 19423 1 998 . 1 1 105 105 LYS HE2 H 1 2.713 0.001 . 2 . . . A 766 LYS HE2 . 19423 1 999 . 1 1 105 105 LYS HE3 H 1 2.677 0.002 . 2 . . . A 766 LYS HE3 . 19423 1 1000 . 1 1 105 105 LYS CA C 13 56.842 0.034 . 1 . . . A 766 LYS CA . 19423 1 1001 . 1 1 105 105 LYS CB C 13 32.776 0.074 . 1 . . . A 766 LYS CB . 19423 1 1002 . 1 1 105 105 LYS CG C 13 24.564 0.038 . 1 . . . A 766 LYS CG . 19423 1 1003 . 1 1 105 105 LYS CD C 13 29.378 0.063 . 1 . . . A 766 LYS CD . 19423 1 1004 . 1 1 105 105 LYS CE C 13 42.032 0.052 . 1 . . . A 766 LYS CE . 19423 1 1005 . 1 1 105 105 LYS N N 15 119.51 0.2 . 1 . . . A 766 LYS N . 19423 1 1006 . 1 1 106 106 GLU H H 1 7.384 0.02 . 1 . . . A 767 GLU H . 19423 1 1007 . 1 1 106 106 GLU HA H 1 3.981 0.003 . 1 . . . A 767 GLU HA . 19423 1 1008 . 1 1 106 106 GLU HB2 H 1 1.993 0.004 . 2 . . . A 767 GLU HB2 . 19423 1 1009 . 1 1 106 106 GLU HB3 H 1 1.81 0.002 . 2 . . . A 767 GLU HB3 . 19423 1 1010 . 1 1 106 106 GLU HG2 H 1 2.197 0.003 . 2 . . . A 767 GLU HG2 . 19423 1 1011 . 1 1 106 106 GLU HG3 H 1 2.104 0.004 . 2 . . . A 767 GLU HG3 . 19423 1 1012 . 1 1 106 106 GLU CA C 13 58.295 0.045 . 1 . . . A 767 GLU CA . 19423 1 1013 . 1 1 106 106 GLU CB C 13 31.534 0.076 . 1 . . . A 767 GLU CB . 19423 1 1014 . 1 1 106 106 GLU CG C 13 37.184 0.078 . 1 . . . A 767 GLU CG . 19423 1 1015 . 1 1 106 106 GLU N N 15 124.451 0.2 . 1 . . . A 767 GLU N . 19423 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 19423 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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 '3D HCCH-TOCSY' . . . 19423 2 2 '3D H(CCO)NH' . . . 19423 2 3 '3D C(CO)NH' . . . 19423 2 4 '2D 1H-15N HSQC' . . . 19423 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 ASP H H 1 7.996 0.02 . 1 . . . B 338 ASP H1 . 19423 2 2 . 2 2 1 1 ASP HA H 1 4.458 0.02 . 1 . . . B 338 ASP HA . 19423 2 3 . 2 2 1 1 ASP HB2 H 1 2.955 0.02 . 2 . . . B 338 ASP HB2 . 19423 2 4 . 2 2 1 1 ASP HB3 H 1 2.854 0.02 . 2 . . . B 338 ASP HB3 . 19423 2 5 . 2 2 2 2 THR H H 1 8.081 0.02 . 1 . . . B 339 THR H . 19423 2 6 . 2 2 2 2 THR HA H 1 4.269 0.02 . 1 . . . B 339 THR HA . 19423 2 7 . 2 2 2 2 THR HB H 1 4.184 0.02 . 1 . . . B 339 THR HB . 19423 2 8 . 2 2 2 2 THR HG21 H 1 1.13 0.02 . 1 . . . B 339 THR HG21 . 19423 2 9 . 2 2 2 2 THR HG22 H 1 1.13 0.02 . 1 . . . B 339 THR HG22 . 19423 2 10 . 2 2 2 2 THR HG23 H 1 1.13 0.02 . 1 . . . B 339 THR HG23 . 19423 2 11 . 2 2 3 3 GLU H H 1 8.3 0.02 . 1 . . . B 340 GLU H . 19423 2 12 . 2 2 3 3 GLU HA H 1 4.197 0.02 . 1 . . . B 340 GLU HA . 19423 2 13 . 2 2 3 3 GLU HG2 H 1 2.171 0.02 . 2 . . . B 340 GLU HG2 . 19423 2 14 . 2 2 3 3 GLU HG3 H 1 2.117 0.02 . 2 . . . B 340 GLU HG3 . 19423 2 15 . 2 2 4 4 VAL H H 1 8.011 0.02 . 1 . . . B 341 VAL H . 19423 2 16 . 2 2 4 4 VAL HA H 1 3.982 0.02 . 1 . . . B 341 VAL HA . 19423 2 17 . 2 2 4 4 VAL HB H 1 1.904 0.02 . 1 . . . B 341 VAL HB . 19423 2 18 . 2 2 4 4 VAL HG11 H 1 0.816 0.02 . 2 . . . B 341 VAL HG11 . 19423 2 19 . 2 2 4 4 VAL HG12 H 1 0.816 0.02 . 2 . . . B 341 VAL HG12 . 19423 2 20 . 2 2 4 4 VAL HG13 H 1 0.816 0.02 . 2 . . . B 341 VAL HG13 . 19423 2 21 . 2 2 4 4 VAL HG21 H 1 0.787 0.02 . 2 . . . B 341 VAL HG21 . 19423 2 22 . 2 2 4 4 VAL HG22 H 1 0.787 0.02 . 2 . . . B 341 VAL HG22 . 19423 2 23 . 2 2 4 4 VAL HG23 H 1 0.787 0.02 . 2 . . . B 341 VAL HG23 . 19423 2 24 . 2 2 5 5 TYR H H 1 8.255 0.02 . 1 . . . B 342 TYR H . 19423 2 25 . 2 2 5 5 TYR HA H 1 4.55 0.02 . 1 . . . B 342 TYR HA . 19423 2 26 . 2 2 5 5 TYR HB2 H 1 2.955 0.02 . 2 . . . B 342 TYR HB2 . 19423 2 27 . 2 2 5 5 TYR HB3 H 1 2.842 0.02 . 2 . . . B 342 TYR HB3 . 19423 2 28 . 2 2 5 5 TYR HD1 H 1 7.042 0.02 . 3 . . . B 342 TYR HD1 . 19423 2 29 . 2 2 5 5 TYR HD2 H 1 7.042 0.02 . 3 . . . B 342 TYR HD2 . 19423 2 30 . 2 2 5 5 TYR HE1 H 1 6.909 0.02 . 3 . . . B 342 TYR HE1 . 19423 2 31 . 2 2 5 5 TYR HE2 H 1 6.909 0.02 . 3 . . . B 342 TYR HE2 . 19423 2 32 . 2 2 6 6 GLU H H 1 8.163 0.02 . 1 . . . B 343 GLU H . 19423 2 33 . 2 2 6 6 GLU HA H 1 4.228 0.02 . 1 . . . B 343 GLU HA . 19423 2 34 . 2 2 6 6 GLU HB2 H 1 1.898 0.02 . 2 . . . B 343 GLU HB2 . 19423 2 35 . 2 2 6 6 GLU HB3 H 1 1.768 0.02 . 2 . . . B 343 GLU HB3 . 19423 2 36 . 2 2 6 6 GLU HG2 H 1 2.46 0.02 . 2 . . . B 343 GLU HG2 . 19423 2 37 . 2 2 6 6 GLU HG3 H 1 2.123 0.02 . 2 . . . B 343 GLU HG3 . 19423 2 38 . 2 2 7 7 SER H H 1 8.386 0.02 . 1 . . . B 344 SER H . 19423 2 39 . 2 2 7 7 SER HA H 1 4.577 0.02 . 1 . . . B 344 SER HA . 19423 2 40 . 2 2 7 7 SER HB2 H 1 3.743 0.02 . 2 . . . B 344 SER HB2 . 19423 2 41 . 2 2 7 7 SER HB3 H 1 3.743 0.02 . 2 . . . B 344 SER HB3 . 19423 2 42 . 2 2 8 8 PRO HA H 1 4.394 0.02 . 1 . . . B 345 PRO HA . 19423 2 43 . 2 2 8 8 PRO HB2 H 1 2.128 0.02 . 2 . . . B 345 PRO HB2 . 19423 2 44 . 2 2 8 8 PRO HB3 H 1 2.128 0.02 . 2 . . . B 345 PRO HB3 . 19423 2 45 . 2 2 8 8 PRO HG2 H 1 1.964 0.02 . 2 . . . B 345 PRO HG2 . 19423 2 46 . 2 2 8 8 PRO HG3 H 1 1.738 0.02 . 2 . . . B 345 PRO HG3 . 19423 2 47 . 2 2 9 9 PTR H H 1 8.248 0.02 . 1 . . . B 346 PTR H . 19423 2 48 . 2 2 9 9 PTR HA H 1 4.564 0.02 . 1 . . . B 346 PTR HA . 19423 2 49 . 2 2 9 9 PTR HB2 H 1 2.656 0.02 . 2 . . . B 346 PTR HB2 . 19423 2 50 . 2 2 9 9 PTR HB3 H 1 2.531 0.02 . 2 . . . B 346 PTR HB3 . 19423 2 51 . 2 2 9 9 PTR HD1 H 1 7.06 0.02 . 3 . . . B 346 PTR HD1 . 19423 2 52 . 2 2 9 9 PTR HD2 H 1 7.06 0.02 . 3 . . . B 346 PTR HD2 . 19423 2 53 . 2 2 9 9 PTR HE1 H 1 7.029 0.02 . 3 . . . B 346 PTR HE1 . 19423 2 54 . 2 2 9 9 PTR HE2 H 1 7.029 0.02 . 3 . . . B 346 PTR HE2 . 19423 2 55 . 2 2 10 10 ALA H H 1 7.838 0.02 . 1 . . . B 347 ALA H . 19423 2 56 . 2 2 10 10 ALA HA H 1 4.189 0.02 . 1 . . . B 347 ALA HA . 19423 2 57 . 2 2 10 10 ALA HB1 H 1 1.218 0.02 . 1 . . . B 347 ALA HB1 . 19423 2 58 . 2 2 10 10 ALA HB2 H 1 1.218 0.02 . 1 . . . B 347 ALA HB2 . 19423 2 59 . 2 2 10 10 ALA HB3 H 1 1.218 0.02 . 1 . . . B 347 ALA HB3 . 19423 2 60 . 2 2 11 11 ASP H H 1 8.209 0.02 . 1 . . . B 348 ASP H . 19423 2 61 . 2 2 11 11 ASP HB2 H 1 2.979 0.02 . 2 . . . B 348 ASP HB2 . 19423 2 62 . 2 2 11 11 ASP HB3 H 1 2.884 0.02 . 2 . . . B 348 ASP HB3 . 19423 2 63 . 2 2 12 12 PRO HA H 1 4.294 0.02 . 1 . . . B 349 PRO HA . 19423 2 64 . 2 2 12 12 PRO HB2 H 1 2.116 0.02 . 2 . . . B 349 PRO HB2 . 19423 2 65 . 2 2 12 12 PRO HB3 H 1 2.055 0.02 . 2 . . . B 349 PRO HB3 . 19423 2 66 . 2 2 12 12 PRO HG2 H 1 1.905 0.02 . 2 . . . B 349 PRO HG2 . 19423 2 67 . 2 2 12 12 PRO HG3 H 1 1.905 0.02 . 2 . . . B 349 PRO HG3 . 19423 2 68 . 2 2 13 13 GLU H H 1 8.364 0.02 . 1 . . . B 350 GLU H . 19423 2 69 . 2 2 13 13 GLU HA H 1 4.168 0.02 . 1 . . . B 350 GLU HA . 19423 2 70 . 2 2 13 13 GLU HB2 H 1 2.042 0.02 . 2 . . . B 350 GLU HB2 . 19423 2 71 . 2 2 13 13 GLU HB3 H 1 1.867 0.02 . 2 . . . B 350 GLU HB3 . 19423 2 72 . 2 2 13 13 GLU HG2 H 1 2.243 0.02 . 2 . . . B 350 GLU HG2 . 19423 2 73 . 2 2 13 13 GLU HG3 H 1 2.156 0.02 . 2 . . . B 350 GLU HG3 . 19423 2 stop_ save_