data_27812 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27812 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the intrinsically disordered NHE1 distal tail phosphorylated at six sites by ERK2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-03-01 _Entry.Accession_date 2019-03-01 _Entry.Last_release_date 2019-03-01 _Entry.Original_release_date 2019-03-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'pSer693, pSer723, pSer726, pSer771, pThr779, pSer785' _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.ORCID _Entry_author.Entry_ID 1 Ruth Hendus-Altenburger . . . . 27812 2 Birthe Kragelund . B. . . 27812 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Structural Biology and NMR Laboratory, Copenhagen University' . 27812 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27812 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 386 27812 '15N chemical shifts' 114 27812 '1H chemical shifts' 114 27812 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-04-03 . original BMRB . 27812 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26755 'Backbone 1H, 13C, and 15N Chemical Shift Assignments for the intrinsically disordered NHE1 distal tail' 27812 stop_ save_ ############### # Citations # ############### save_Citation_1 _Citation.Sf_category citations _Citation.Sf_framecode Citation_1 _Citation.Entry_ID 27812 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1186/s12915-016-0252-7 _Citation.PubMed_ID 27083547 _Citation.Full_citation . _Citation.Title ; The human Na(+)/H(+) exchanger 1 is a membrane scaffold protein for extracellular signal-regulated kinase 2 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'BMC Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 31 _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 . _Citation.Page_last . _Citation.Year 2016 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ruth Hendus-Altenburger . . . . 27812 1 2 Elena Pedraz-Cuesta . . . . 27812 1 3 Christina Olesen . W. . . 27812 1 4 Elena Papaleo . . . . 27812 1 5 Jeff Schnell . A. . . 27812 1 6 Jonathan Hoppner . T. . . 27812 1 7 Carol Robinson . V. . . 27812 1 8 Stine Pedersen . F. . . 27812 1 9 Birthe Kragelund . B. . . 27812 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Intrinsically disordered protein' 27812 1 MAPK 27812 1 NHE1 27812 1 Phosphorylation 27812 1 Scaffold 27812 1 stop_ save_ save_Citation_2 _Citation.Sf_category citations _Citation.Sf_framecode Citation_2 _Citation.Entry_ID 27812 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.cellsig.2017.05.015 _Citation.PubMed_ID 28554535 _Citation.Full_citation . _Citation.Title ; A phosphorylation-motif for tuneable helix stabilisation in intrinsically disordered proteins - Lessons from the sodium proton exchanger 1 (NHE1) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Cell Signal' _Citation.Journal_name_full . _Citation.Journal_volume 37 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 40 _Citation.Page_last 51 _Citation.Year 2017 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ruth Hendus-Altenburger . . . . 27812 2 2 Matteo Lambrughi . . . . 27812 2 3 Tilde Terkelsen . . . . 27812 2 4 Stine Pedersen . F. . . 27812 2 5 Elena Papaleo . . . . 27812 2 6 Kresten Lindorff-Larsen . . . . 27812 2 7 Birthe Kragelund . B. . . 27812 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Intrinsically disordered protein' 27812 2 Phospho-cap 27812 2 Phosphorylation 27812 2 SLiM 27812 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27812 _Assembly.ID 1 _Assembly.Name NHE1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 NHE1 1 $NHE1 A . yes native no no . . . 27812 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NHE1 _Entity.Sf_category entity _Entity.Sf_framecode NHE1 _Entity.Entry_ID 27812 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NHE1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MINNYLTVPAHKLDXPTMSR ARIGSDPLAYEPKEDLPVIT IDPAXPQXPESVDLVNEELK GKVLGLSRDPAKVAEEDEDD DGGIMMRSKETSXPGTDDVF XPAPSDXPSSQRIQRCLSDP GPHPEPGEGEPFFPKGQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 680-816 _Entity.Polymer_author_seq_details 'Met + human NHE1 I680-Q815' _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 137 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'C-terminal distal tail' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Phosphorylation at S693, S723, S726, S771, T779, S785' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Proton transport' 27812 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 1 679 MET . 27812 1 2 680 ILE . 27812 1 3 681 ASN . 27812 1 4 682 ASN . 27812 1 5 683 TYR . 27812 1 6 684 LEU . 27812 1 7 685 THR . 27812 1 8 686 VAL . 27812 1 9 687 PRO . 27812 1 10 688 ALA . 27812 1 11 689 HIS . 27812 1 12 690 LYS . 27812 1 13 691 LEU . 27812 1 14 692 ASP . 27812 1 15 693 SEP . 27812 1 16 694 PRO . 27812 1 17 695 THR . 27812 1 18 696 MET . 27812 1 19 697 SER . 27812 1 20 698 ARG . 27812 1 21 699 ALA . 27812 1 22 700 ARG . 27812 1 23 701 ILE . 27812 1 24 702 GLY . 27812 1 25 703 SER . 27812 1 26 704 ASP . 27812 1 27 705 PRO . 27812 1 28 706 LEU . 27812 1 29 707 ALA . 27812 1 30 708 TYR . 27812 1 31 709 GLU . 27812 1 32 710 PRO . 27812 1 33 711 LYS . 27812 1 34 712 GLU . 27812 1 35 713 ASP . 27812 1 36 714 LEU . 27812 1 37 715 PRO . 27812 1 38 716 VAL . 27812 1 39 717 ILE . 27812 1 40 718 THR . 27812 1 41 719 ILE . 27812 1 42 720 ASP . 27812 1 43 721 PRO . 27812 1 44 722 ALA . 27812 1 45 723 SEP . 27812 1 46 724 PRO . 27812 1 47 725 GLN . 27812 1 48 726 SEP . 27812 1 49 727 PRO . 27812 1 50 728 GLU . 27812 1 51 729 SER . 27812 1 52 730 VAL . 27812 1 53 731 ASP . 27812 1 54 732 LEU . 27812 1 55 733 VAL . 27812 1 56 734 ASN . 27812 1 57 735 GLU . 27812 1 58 736 GLU . 27812 1 59 737 LEU . 27812 1 60 738 LYS . 27812 1 61 739 GLY . 27812 1 62 740 LYS . 27812 1 63 741 VAL . 27812 1 64 742 LEU . 27812 1 65 743 GLY . 27812 1 66 744 LEU . 27812 1 67 745 SER . 27812 1 68 746 ARG . 27812 1 69 747 ASP . 27812 1 70 748 PRO . 27812 1 71 749 ALA . 27812 1 72 750 LYS . 27812 1 73 751 VAL . 27812 1 74 752 ALA . 27812 1 75 753 GLU . 27812 1 76 754 GLU . 27812 1 77 755 ASP . 27812 1 78 756 GLU . 27812 1 79 757 ASP . 27812 1 80 758 ASP . 27812 1 81 759 ASP . 27812 1 82 760 GLY . 27812 1 83 761 GLY . 27812 1 84 762 ILE . 27812 1 85 763 MET . 27812 1 86 764 MET . 27812 1 87 765 ARG . 27812 1 88 766 SER . 27812 1 89 767 LYS . 27812 1 90 768 GLU . 27812 1 91 769 THR . 27812 1 92 770 SER . 27812 1 93 771 SEP . 27812 1 94 772 PRO . 27812 1 95 773 GLY . 27812 1 96 774 THR . 27812 1 97 775 ASP . 27812 1 98 776 ASP . 27812 1 99 777 VAL . 27812 1 100 778 PHE . 27812 1 101 779 TPO . 27812 1 102 780 PRO . 27812 1 103 781 ALA . 27812 1 104 782 PRO . 27812 1 105 783 SER . 27812 1 106 784 ASP . 27812 1 107 785 SEP . 27812 1 108 786 PRO . 27812 1 109 787 SER . 27812 1 110 788 SER . 27812 1 111 789 GLN . 27812 1 112 790 ARG . 27812 1 113 791 ILE . 27812 1 114 792 GLN . 27812 1 115 793 ARG . 27812 1 116 794 CYS . 27812 1 117 795 LEU . 27812 1 118 796 SER . 27812 1 119 797 ASP . 27812 1 120 798 PRO . 27812 1 121 799 GLY . 27812 1 122 800 PRO . 27812 1 123 801 HIS . 27812 1 124 802 PRO . 27812 1 125 803 GLU . 27812 1 126 804 PRO . 27812 1 127 805 GLY . 27812 1 128 806 GLU . 27812 1 129 807 GLY . 27812 1 130 808 GLU . 27812 1 131 809 PRO . 27812 1 132 810 PHE . 27812 1 133 811 PHE . 27812 1 134 812 PRO . 27812 1 135 813 LYS . 27812 1 136 814 GLY . 27812 1 137 815 GLN . 27812 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 . MET 1 1 27812 1 . ILE 2 2 27812 1 . ASN 3 3 27812 1 . ASN 4 4 27812 1 . TYR 5 5 27812 1 . LEU 6 6 27812 1 . THR 7 7 27812 1 . VAL 8 8 27812 1 . PRO 9 9 27812 1 . ALA 10 10 27812 1 . HIS 11 11 27812 1 . LYS 12 12 27812 1 . LEU 13 13 27812 1 . ASP 14 14 27812 1 . SEP 15 15 27812 1 . PRO 16 16 27812 1 . THR 17 17 27812 1 . MET 18 18 27812 1 . SER 19 19 27812 1 . ARG 20 20 27812 1 . ALA 21 21 27812 1 . ARG 22 22 27812 1 . ILE 23 23 27812 1 . GLY 24 24 27812 1 . SER 25 25 27812 1 . ASP 26 26 27812 1 . PRO 27 27 27812 1 . LEU 28 28 27812 1 . ALA 29 29 27812 1 . TYR 30 30 27812 1 . GLU 31 31 27812 1 . PRO 32 32 27812 1 . LYS 33 33 27812 1 . GLU 34 34 27812 1 . ASP 35 35 27812 1 . LEU 36 36 27812 1 . PRO 37 37 27812 1 . VAL 38 38 27812 1 . ILE 39 39 27812 1 . THR 40 40 27812 1 . ILE 41 41 27812 1 . ASP 42 42 27812 1 . PRO 43 43 27812 1 . ALA 44 44 27812 1 . SEP 45 45 27812 1 . PRO 46 46 27812 1 . GLN 47 47 27812 1 . SEP 48 48 27812 1 . PRO 49 49 27812 1 . GLU 50 50 27812 1 . SER 51 51 27812 1 . VAL 52 52 27812 1 . ASP 53 53 27812 1 . LEU 54 54 27812 1 . VAL 55 55 27812 1 . ASN 56 56 27812 1 . GLU 57 57 27812 1 . GLU 58 58 27812 1 . LEU 59 59 27812 1 . LYS 60 60 27812 1 . GLY 61 61 27812 1 . LYS 62 62 27812 1 . VAL 63 63 27812 1 . LEU 64 64 27812 1 . GLY 65 65 27812 1 . LEU 66 66 27812 1 . SER 67 67 27812 1 . ARG 68 68 27812 1 . ASP 69 69 27812 1 . PRO 70 70 27812 1 . ALA 71 71 27812 1 . LYS 72 72 27812 1 . VAL 73 73 27812 1 . ALA 74 74 27812 1 . GLU 75 75 27812 1 . GLU 76 76 27812 1 . ASP 77 77 27812 1 . GLU 78 78 27812 1 . ASP 79 79 27812 1 . ASP 80 80 27812 1 . ASP 81 81 27812 1 . GLY 82 82 27812 1 . GLY 83 83 27812 1 . ILE 84 84 27812 1 . MET 85 85 27812 1 . MET 86 86 27812 1 . ARG 87 87 27812 1 . SER 88 88 27812 1 . LYS 89 89 27812 1 . GLU 90 90 27812 1 . THR 91 91 27812 1 . SER 92 92 27812 1 . SEP 93 93 27812 1 . PRO 94 94 27812 1 . GLY 95 95 27812 1 . THR 96 96 27812 1 . ASP 97 97 27812 1 . ASP 98 98 27812 1 . VAL 99 99 27812 1 . PHE 100 100 27812 1 . TPO 101 101 27812 1 . PRO 102 102 27812 1 . ALA 103 103 27812 1 . PRO 104 104 27812 1 . SER 105 105 27812 1 . ASP 106 106 27812 1 . SEP 107 107 27812 1 . PRO 108 108 27812 1 . SER 109 109 27812 1 . SER 110 110 27812 1 . GLN 111 111 27812 1 . ARG 112 112 27812 1 . ILE 113 113 27812 1 . GLN 114 114 27812 1 . ARG 115 115 27812 1 . CYS 116 116 27812 1 . LEU 117 117 27812 1 . SER 118 118 27812 1 . ASP 119 119 27812 1 . PRO 120 120 27812 1 . GLY 121 121 27812 1 . PRO 122 122 27812 1 . HIS 123 123 27812 1 . PRO 124 124 27812 1 . GLU 125 125 27812 1 . PRO 126 126 27812 1 . GLY 127 127 27812 1 . GLU 128 128 27812 1 . GLY 129 129 27812 1 . GLU 130 130 27812 1 . PRO 131 131 27812 1 . PHE 132 132 27812 1 . PHE 133 133 27812 1 . PRO 134 134 27812 1 . LYS 135 135 27812 1 . GLY 136 136 27812 1 . GLN 137 137 27812 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27812 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $NHE1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens BL21 'Codon Plus' . . . . . . . . . . . 27812 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 27812 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $NHE1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 'Codon Plus' . . . . pET11a . . . 27812 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 27812 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEP _Chem_comp.PDB_code SEP _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 S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/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 SER _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 PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _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 1BX6 _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 BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 27812 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 27812 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27812 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 27812 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 27812 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 27812 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 27812 SEP 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-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27812 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 27812 SEP 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 . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 27812 SEP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 27812 SEP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 27812 SEP OG OG OG OG . O . . N 0 . . . 1 no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 27812 SEP C C C C . C . . N 0 . . . 1 no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 27812 SEP O O O O . O . . N 0 . . . 1 no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 27812 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 27812 SEP P P P P . P . . N 0 . . . 1 no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 27812 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 27812 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 27812 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 27812 SEP H H H H . H . . N 0 . . . 1 no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 27812 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 27812 SEP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 27812 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 27812 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 27812 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 27812 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 27812 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 27812 SEP 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 . 27812 SEP 2 . SING N H no N 2 . 27812 SEP 3 . SING N H2 no N 3 . 27812 SEP 4 . SING CA CB no N 4 . 27812 SEP 5 . SING CA C no N 5 . 27812 SEP 6 . SING CA HA no N 6 . 27812 SEP 7 . SING CB OG no N 7 . 27812 SEP 8 . SING CB HB2 no N 8 . 27812 SEP 9 . SING CB HB3 no N 9 . 27812 SEP 10 . SING OG P no N 10 . 27812 SEP 11 . DOUB C O no N 11 . 27812 SEP 12 . SING C OXT no N 12 . 27812 SEP 13 . SING OXT HXT no N 13 . 27812 SEP 14 . DOUB P O1P no N 14 . 27812 SEP 15 . SING P O2P no N 15 . 27812 SEP 16 . SING P O3P no N 16 . 27812 SEP 17 . SING O2P HOP2 no N 17 . 27812 SEP 18 . SING O3P HOP3 no N 18 . 27812 SEP stop_ save_ save_chem_comp_TPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPO _Chem_comp.Entry_ID 27812 _Chem_comp.ID TPO _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOTHREONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TPO _Chem_comp.PDB_code TPO _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 T _Chem_comp.Three_letter_code TPO _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/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 THR _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 PHOSPHONOTHREONINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N O6 P' _Chem_comp.Formula_weight 199.099 _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 1FMO _Chem_comp.Processing_site EBI _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 CC(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 27812 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 27812 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27812 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 27812 TPO InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 InChI InChI 1.03 27812 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 27812 TPO USRGIUJOYOXOQJ-GBXIJSLDSA-N InChIKey InChI 1.03 27812 TPO 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,3R)-2-amino-3-phosphonooxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27812 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 27812 TPO 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 . . . . 21.891 . 2.133 . -14.748 . 1.153 -1.040 2.377 1 . 27812 TPO CA CA CA CA . C . . S 0 . . . 1 no no . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 2 . 27812 TPO CB CB CB CB . C . . R 0 . . . 1 no no . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 3 . 27812 TPO CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 4 . 27812 TPO OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 no no . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 5 . 27812 TPO P P P P . P . . N 0 . . . 1 no no . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 6 . 27812 TPO O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 7 . 27812 TPO O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 8 . 27812 TPO O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 9 . 27812 TPO C C C C . C . . N 0 . . . 1 no no . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 10 . 27812 TPO O O O O . O . . N 0 . . . 1 no no . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 11 . 27812 TPO OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 12 . 27812 TPO H H H H . H . . N 0 . . . 1 no no . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 13 . 27812 TPO H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 14 . 27812 TPO HA HA HA HA . H . . N 0 . . . 1 no no . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 15 . 27812 TPO HB HB HB HB . H . . N 0 . . . 1 no no . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 16 . 27812 TPO HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 no no . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 17 . 27812 TPO HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 no no . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 18 . 27812 TPO HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 no no . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 19 . 27812 TPO HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 20 . 27812 TPO HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 21 . 27812 TPO HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 22 . 27812 TPO 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 . 27812 TPO 2 . SING N H no N 2 . 27812 TPO 3 . SING N H2 no N 3 . 27812 TPO 4 . SING CA CB no N 4 . 27812 TPO 5 . SING CA C no N 5 . 27812 TPO 6 . SING CA HA no N 6 . 27812 TPO 7 . SING CB CG2 no N 7 . 27812 TPO 8 . SING CB OG1 no N 8 . 27812 TPO 9 . SING CB HB no N 9 . 27812 TPO 10 . SING CG2 HG21 no N 10 . 27812 TPO 11 . SING CG2 HG22 no N 11 . 27812 TPO 12 . SING CG2 HG23 no N 12 . 27812 TPO 13 . SING OG1 P no N 13 . 27812 TPO 14 . DOUB P O1P no N 14 . 27812 TPO 15 . SING P O2P no N 15 . 27812 TPO 16 . SING P O3P no N 16 . 27812 TPO 17 . SING O2P HOP2 no N 17 . 27812 TPO 18 . SING O3P HOP3 no N 18 . 27812 TPO 19 . DOUB C O no N 19 . 27812 TPO 20 . SING C OXT no N 20 . 27812 TPO 21 . SING OXT HXT no N 21 . 27812 TPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27812 _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 NHE1 '[U-13C; U-15N]' . . 1 $NHE1 . . 400 . . uM . . . . 27812 1 2 PBS 'natural abundance' . . . . . . 150 . . mM . . . . 27812 1 3 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 27812 1 4 DSS 'natural abundance' . . . . . . 500 . . uM . . . . 27812 1 5 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 27812 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 27812 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 27812 1 pH 7.2 . pH 27812 1 pressure 1 . atm 27812 1 temperature 273 . K 27812 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27812 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27812 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27812 1 'data analysis' 27812 1 'peak picking' 27812 1 processing 27812 1 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 27812 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27812 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 27812 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 750 . . . 27812 1 2 spectrometer_2 Varian INOVA . 800 . . . 27812 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 27812 _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 . . . . . . . . . . . . . . . . 27812 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27812 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27812 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27812 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27812 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 27812 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27812 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27812 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27812 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 27812 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27812 1 2 '3D HNCO' . . . 27812 1 3 '3D CBCA(CO)NH' . . . 27812 1 4 '3D HNCACB' . . . 27812 1 5 '3D HN(CA)CO' . . . 27812 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRPipe . . 27812 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ILE C C 13 175.518 0.011 . 1 . . . . . 680 Ile C . 27812 1 2 . 1 1 2 2 ILE CA C 13 61.180 0.023 . 1 . . . . . 680 Ile CA . 27812 1 3 . 1 1 2 2 ILE CB C 13 38.744 0.027 . 1 . . . . . 680 Ile CB . 27812 1 4 . 1 1 3 3 ASN H H 1 8.665 0.001 . 1 . . . . . 681 Asn H . 27812 1 5 . 1 1 3 3 ASN C C 13 174.655 0.004 . 1 . . . . . 681 Asn C . 27812 1 6 . 1 1 3 3 ASN CA C 13 52.996 0.021 . 1 . . . . . 681 Asn CA . 27812 1 7 . 1 1 3 3 ASN CB C 13 38.917 0.009 . 1 . . . . . 681 Asn CB . 27812 1 8 . 1 1 3 3 ASN N N 15 123.348 0.034 . 1 . . . . . 681 Asn N . 27812 1 9 . 1 1 4 4 ASN H H 1 8.508 0.002 . 1 . . . . . 682 Asn H . 27812 1 10 . 1 1 4 4 ASN C C 13 174.946 0.006 . 1 . . . . . 682 Asn C . 27812 1 11 . 1 1 4 4 ASN CA C 13 53.191 0.058 . 1 . . . . . 682 Asn CA . 27812 1 12 . 1 1 4 4 ASN CB C 13 38.780 0.052 . 1 . . . . . 682 Asn CB . 27812 1 13 . 1 1 4 4 ASN N N 15 120.211 0.048 . 1 . . . . . 682 Asn N . 27812 1 14 . 1 1 5 5 TYR H H 1 8.208 0.002 . 1 . . . . . 683 Tyr H . 27812 1 15 . 1 1 5 5 TYR C C 13 175.687 0.015 . 1 . . . . . 683 Tyr C . 27812 1 16 . 1 1 5 5 TYR CA C 13 58.047 0.007 . 1 . . . . . 683 Tyr CA . 27812 1 17 . 1 1 5 5 TYR CB C 13 38.307 0.057 . 1 . . . . . 683 Tyr CB . 27812 1 18 . 1 1 5 5 TYR N N 15 120.261 0.274 . 1 . . . . . 683 Tyr N . 27812 1 19 . 1 1 6 6 LEU H H 1 8.103 0.001 . 1 . . . . . 684 Leu H . 27812 1 20 . 1 1 6 6 LEU C C 13 177.297 0.010 . 1 . . . . . 684 Leu C . 27812 1 21 . 1 1 6 6 LEU CA C 13 55.101 0.024 . 1 . . . . . 684 Leu CA . 27812 1 22 . 1 1 6 6 LEU CB C 13 42.372 0.044 . 1 . . . . . 684 Leu CB . 27812 1 23 . 1 1 6 6 LEU N N 15 122.903 0.006 . 1 . . . . . 684 Leu N . 27812 1 24 . 1 1 7 7 THR H H 1 8.148 0.001 . 1 . . . . . 685 Thr H . 27812 1 25 . 1 1 7 7 THR C C 13 174.201 0.018 . 1 . . . . . 685 Thr C . 27812 1 26 . 1 1 7 7 THR CA C 13 61.869 0.004 . 1 . . . . . 685 Thr CA . 27812 1 27 . 1 1 7 7 THR CB C 13 69.708 0.027 . 1 . . . . . 685 Thr CB . 27812 1 28 . 1 1 7 7 THR N N 15 115.882 0.239 . 1 . . . . . 685 Thr N . 27812 1 29 . 1 1 8 8 VAL H H 1 8.261 0.002 . 1 . . . . . 686 Val H . 27812 1 30 . 1 1 8 8 VAL C C 13 174.120 0.000 . 1 . . . . . 686 Val C . 27812 1 31 . 1 1 8 8 VAL CA C 13 59.786 0.000 . 1 . . . . . 686 Val CA . 27812 1 32 . 1 1 8 8 VAL CB C 13 32.670 0.000 . 1 . . . . . 686 Val CB . 27812 1 33 . 1 1 8 8 VAL N N 15 124.962 0.227 . 1 . . . . . 686 Val N . 27812 1 34 . 1 1 9 9 PRO C C 13 176.574 0.002 . 1 . . . . . 687 Pro C . 27812 1 35 . 1 1 9 9 PRO CA C 13 63.014 0.001 . 1 . . . . . 687 Pro CA . 27812 1 36 . 1 1 9 9 PRO CB C 13 32.196 0.024 . 1 . . . . . 687 Pro CB . 27812 1 37 . 1 1 10 10 ALA H H 1 8.501 0.002 . 1 . . . . . 688 Ala H . 27812 1 38 . 1 1 10 10 ALA C C 13 177.638 0.015 . 1 . . . . . 688 Ala C . 27812 1 39 . 1 1 10 10 ALA CA C 13 52.559 0.023 . 1 . . . . . 688 Ala CA . 27812 1 40 . 1 1 10 10 ALA CB C 13 19.179 0.028 . 1 . . . . . 688 Ala CB . 27812 1 41 . 1 1 10 10 ALA N N 15 124.467 0.028 . 1 . . . . . 688 Ala N . 27812 1 42 . 1 1 11 11 HIS H H 1 8.306 0.011 . 1 . . . . . 689 His H . 27812 1 43 . 1 1 11 11 HIS C C 13 174.940 0.044 . 1 . . . . . 689 His C . 27812 1 44 . 1 1 11 11 HIS CA C 13 55.888 0.195 . 1 . . . . . 689 His CA . 27812 1 45 . 1 1 11 11 HIS CB C 13 30.604 0.011 . 1 . . . . . 689 His CB . 27812 1 46 . 1 1 11 11 HIS N N 15 118.460 0.191 . 1 . . . . . 689 His N . 27812 1 47 . 1 1 12 12 LYS H H 1 8.489 0.010 . 1 . . . . . 690 Lys H . 27812 1 48 . 1 1 12 12 LYS C C 13 176.440 0.103 . 1 . . . . . 690 Lys C . 27812 1 49 . 1 1 12 12 LYS CA C 13 55.852 0.296 . 1 . . . . . 690 Lys CA . 27812 1 50 . 1 1 12 12 LYS CB C 13 33.432 0.407 . 1 . . . . . 690 Lys CB . 27812 1 51 . 1 1 12 12 LYS N N 15 124.022 0.218 . 1 . . . . . 690 Lys N . 27812 1 52 . 1 1 13 13 LEU H H 1 8.518 0.010 . 1 . . . . . 691 Leu H . 27812 1 53 . 1 1 13 13 LEU C C 13 177.158 0.000 . 1 . . . . . 691 Leu C . 27812 1 54 . 1 1 13 13 LEU CA C 13 55.176 0.010 . 1 . . . . . 691 Leu CA . 27812 1 55 . 1 1 13 13 LEU CB C 13 42.226 0.016 . 1 . . . . . 691 Leu CB . 27812 1 56 . 1 1 13 13 LEU N N 15 124.536 0.291 . 1 . . . . . 691 Leu N . 27812 1 57 . 1 1 14 14 ASP H H 1 8.380 0.003 . 1 . . . . . 692 Asp H . 27812 1 58 . 1 1 14 14 ASP C C 13 176.011 0.011 . 1 . . . . . 692 Asp C . 27812 1 59 . 1 1 14 14 ASP CA C 13 54.144 0.019 . 1 . . . . . 692 Asp CA . 27812 1 60 . 1 1 14 14 ASP CB C 13 40.938 0.123 . 1 . . . . . 692 Asp CB . 27812 1 61 . 1 1 14 14 ASP N N 15 120.778 0.237 . 1 . . . . . 692 Asp N . 27812 1 62 . 1 1 15 15 SEP H H 1 8.586 0.010 . 1 . . . . . 693 Sep H . 27812 1 63 . 1 1 15 15 SEP C C 13 173.718 0.000 . 1 . . . . . 693 Sep C . 27812 1 64 . 1 1 15 15 SEP CA C 13 55.924 0.000 . 1 . . . . . 693 Sep CA . 27812 1 65 . 1 1 15 15 SEP CB C 13 65.147 0.000 . 1 . . . . . 693 Sep CB . 27812 1 66 . 1 1 15 15 SEP N N 15 118.225 0.232 . 1 . . . . . 693 Sep N . 27812 1 67 . 1 1 16 16 PRO C C 13 177.651 0.020 . 1 . . . . . 694 Pro C . 27812 1 68 . 1 1 16 16 PRO CA C 13 64.143 0.023 . 1 . . . . . 694 Pro CA . 27812 1 69 . 1 1 16 16 PRO CB C 13 32.137 0.000 . 1 . . . . . 694 Pro CB . 27812 1 70 . 1 1 17 17 THR H H 1 8.238 0.004 . 1 . . . . . 695 Thr H . 27812 1 71 . 1 1 17 17 THR C C 13 175.282 0.016 . 1 . . . . . 695 Thr C . 27812 1 72 . 1 1 17 17 THR CA C 13 63.378 0.010 . 1 . . . . . 695 Thr CA . 27812 1 73 . 1 1 17 17 THR CB C 13 68.852 0.035 . 1 . . . . . 695 Thr CB . 27812 1 74 . 1 1 17 17 THR N N 15 114.021 0.014 . 1 . . . . . 695 Thr N . 27812 1 75 . 1 1 18 18 MET H H 1 8.277 0.002 . 1 . . . . . 696 Met H . 27812 1 76 . 1 1 18 18 MET C C 13 176.684 0.035 . 1 . . . . . 696 Met C . 27812 1 77 . 1 1 18 18 MET CA C 13 55.959 0.268 . 1 . . . . . 696 Met CA . 27812 1 78 . 1 1 18 18 MET CB C 13 32.292 0.179 . 1 . . . . . 696 Met CB . 27812 1 79 . 1 1 18 18 MET N N 15 122.166 0.277 . 1 . . . . . 696 Met N . 27812 1 80 . 1 1 19 19 SER H H 1 8.442 0.008 . 1 . . . . . 697 Ser H . 27812 1 81 . 1 1 19 19 SER C C 13 175.099 0.000 . 1 . . . . . 697 Ser C . 27812 1 82 . 1 1 19 19 SER CA C 13 59.053 0.005 . 1 . . . . . 697 Ser CA . 27812 1 83 . 1 1 19 19 SER CB C 13 63.370 0.168 . 1 . . . . . 697 Ser CB . 27812 1 84 . 1 1 19 19 SER N N 15 117.198 0.357 . 1 . . . . . 697 Ser N . 27812 1 85 . 1 1 20 20 ARG H H 1 8.408 0.002 . 1 . . . . . 698 Arg H . 27812 1 86 . 1 1 20 20 ARG C C 13 176.304 0.001 . 1 . . . . . 698 Arg C . 27812 1 87 . 1 1 20 20 ARG CA C 13 56.326 0.008 . 1 . . . . . 698 Arg CA . 27812 1 88 . 1 1 20 20 ARG CB C 13 30.583 0.016 . 1 . . . . . 698 Arg CB . 27812 1 89 . 1 1 20 20 ARG N N 15 123.056 0.009 . 1 . . . . . 698 Arg N . 27812 1 90 . 1 1 21 21 ALA H H 1 8.240 0.001 . 1 . . . . . 699 Ala H . 27812 1 91 . 1 1 21 21 ALA C C 13 177.777 0.009 . 1 . . . . . 699 Ala C . 27812 1 92 . 1 1 21 21 ALA CA C 13 52.688 0.010 . 1 . . . . . 699 Ala CA . 27812 1 93 . 1 1 21 21 ALA CB C 13 19.110 0.019 . 1 . . . . . 699 Ala CB . 27812 1 94 . 1 1 21 21 ALA N N 15 124.490 0.035 . 1 . . . . . 699 Ala N . 27812 1 95 . 1 1 22 22 ARG H H 1 8.319 0.001 . 1 . . . . . 700 Arg H . 27812 1 96 . 1 1 22 22 ARG C C 13 176.515 0.008 . 1 . . . . . 700 Arg C . 27812 1 97 . 1 1 22 22 ARG CA C 13 56.059 0.004 . 1 . . . . . 700 Arg CA . 27812 1 98 . 1 1 22 22 ARG CB C 13 30.773 0.005 . 1 . . . . . 700 Arg CB . 27812 1 99 . 1 1 22 22 ARG N N 15 120.574 0.017 . 1 . . . . . 700 Arg N . 27812 1 100 . 1 1 23 23 ILE H H 1 8.331 0.001 . 1 . . . . . 701 Ile H . 27812 1 101 . 1 1 23 23 ILE C C 13 176.968 0.002 . 1 . . . . . 701 Ile C . 27812 1 102 . 1 1 23 23 ILE CA C 13 61.430 0.005 . 1 . . . . . 701 Ile CA . 27812 1 103 . 1 1 23 23 ILE CB C 13 38.568 0.011 . 1 . . . . . 701 Ile CB . 27812 1 104 . 1 1 23 23 ILE N N 15 123.108 0.235 . 1 . . . . . 701 Ile N . 27812 1 105 . 1 1 24 24 GLY H H 1 8.631 0.001 . 1 . . . . . 702 Gly H . 27812 1 106 . 1 1 24 24 GLY C C 13 174.029 0.014 . 1 . . . . . 702 Gly C . 27812 1 107 . 1 1 24 24 GLY CA C 13 45.209 0.002 . 1 . . . . . 702 Gly CA . 27812 1 108 . 1 1 24 24 GLY N N 15 113.487 0.015 . 1 . . . . . 702 Gly N . 27812 1 109 . 1 1 25 25 SER H H 1 8.239 0.002 . 1 . . . . . 703 Ser H . 27812 1 110 . 1 1 25 25 SER C C 13 173.996 0.004 . 1 . . . . . 703 Ser C . 27812 1 111 . 1 1 25 25 SER CA C 13 58.138 0.016 . 1 . . . . . 703 Ser CA . 27812 1 112 . 1 1 25 25 SER CB C 13 63.980 0.017 . 1 . . . . . 703 Ser CB . 27812 1 113 . 1 1 25 25 SER N N 15 115.378 0.206 . 1 . . . . . 703 Ser N . 27812 1 114 . 1 1 26 26 ASP H H 1 8.476 0.001 . 1 . . . . . 704 Asp H . 27812 1 115 . 1 1 26 26 ASP C C 13 174.958 0.000 . 1 . . . . . 704 Asp C . 27812 1 116 . 1 1 26 26 ASP CA C 13 52.237 0.000 . 1 . . . . . 704 Asp CA . 27812 1 117 . 1 1 26 26 ASP CB C 13 41.095 0.000 . 1 . . . . . 704 Asp CB . 27812 1 118 . 1 1 26 26 ASP N N 15 123.670 0.022 . 1 . . . . . 704 Asp N . 27812 1 119 . 1 1 27 27 PRO C C 13 177.289 0.003 . 1 . . . . . 705 Pro C . 27812 1 120 . 1 1 27 27 PRO CA C 13 63.534 0.001 . 1 . . . . . 705 Pro CA . 27812 1 121 . 1 1 27 27 PRO CB C 13 32.165 0.019 . 1 . . . . . 705 Pro CB . 27812 1 122 . 1 1 28 28 LEU H H 1 8.396 0.001 . 1 . . . . . 706 Leu H . 27812 1 123 . 1 1 28 28 LEU C C 13 177.353 0.000 . 1 . . . . . 706 Leu C . 27812 1 124 . 1 1 28 28 LEU CA C 13 54.939 0.029 . 1 . . . . . 706 Leu CA . 27812 1 125 . 1 1 28 28 LEU CB C 13 41.646 0.020 . 1 . . . . . 706 Leu CB . 27812 1 126 . 1 1 28 28 LEU N N 15 120.670 0.004 . 1 . . . . . 706 Leu N . 27812 1 127 . 1 1 29 29 ALA H H 1 7.975 0.001 . 1 . . . . . 707 Ala H . 27812 1 128 . 1 1 29 29 ALA C C 13 177.058 0.009 . 1 . . . . . 707 Ala C . 27812 1 129 . 1 1 29 29 ALA CA C 13 52.414 0.082 . 1 . . . . . 707 Ala CA . 27812 1 130 . 1 1 29 29 ALA CB C 13 19.239 0.083 . 1 . . . . . 707 Ala CB . 27812 1 131 . 1 1 29 29 ALA N N 15 123.974 0.008 . 1 . . . . . 707 Ala N . 27812 1 132 . 1 1 30 30 TYR H H 1 8.098 0.001 . 1 . . . . . 708 Tyr H . 27812 1 133 . 1 1 30 30 TYR C C 13 175.146 0.002 . 1 . . . . . 708 Tyr C . 27812 1 134 . 1 1 30 30 TYR CA C 13 57.511 0.013 . 1 . . . . . 708 Tyr CA . 27812 1 135 . 1 1 30 30 TYR CB C 13 38.929 0.008 . 1 . . . . . 708 Tyr CB . 27812 1 136 . 1 1 30 30 TYR N N 15 119.794 0.222 . 1 . . . . . 708 Tyr N . 27812 1 137 . 1 1 31 31 GLU H H 1 8.212 0.000 . 1 . . . . . 709 Glu H . 27812 1 138 . 1 1 31 31 GLU C C 13 173.585 0.000 . 1 . . . . . 709 Glu C . 27812 1 139 . 1 1 31 31 GLU CA C 13 53.551 0.000 . 1 . . . . . 709 Glu CA . 27812 1 140 . 1 1 31 31 GLU CB C 13 30.267 0.000 . 1 . . . . . 709 Glu CB . 27812 1 141 . 1 1 31 31 GLU N N 15 125.545 0.005 . 1 . . . . . 709 Glu N . 27812 1 142 . 1 1 33 33 LYS C C 13 176.783 0.000 . 1 . . . . . 711 Lys C . 27812 1 143 . 1 1 33 33 LYS CB C 13 32.043 0.000 . 1 . . . . . 711 Lys CB . 27812 1 144 . 1 1 34 34 GLU H H 1 8.591 0.034 . 1 . . . . . 712 Glu H . 27812 1 145 . 1 1 34 34 GLU C C 13 175.949 0.000 . 1 . . . . . 712 Glu C . 27812 1 146 . 1 1 34 34 GLU CA C 13 56.117 0.000 . 1 . . . . . 712 Glu CA . 27812 1 147 . 1 1 34 34 GLU CB C 13 30.618 0.000 . 1 . . . . . 712 Glu CB . 27812 1 148 . 1 1 34 34 GLU N N 15 122.300 0.332 . 1 . . . . . 712 Glu N . 27812 1 149 . 1 1 35 35 ASP H H 1 8.553 0.002 . 1 . . . . . 713 Asp H . 27812 1 150 . 1 1 35 35 ASP C C 13 175.746 0.033 . 1 . . . . . 713 Asp C . 27812 1 151 . 1 1 35 35 ASP CA C 13 54.091 0.000 . 1 . . . . . 713 Asp CA . 27812 1 152 . 1 1 35 35 ASP CB C 13 41.054 0.000 . 1 . . . . . 713 Asp CB . 27812 1 153 . 1 1 35 35 ASP N N 15 122.662 0.297 . 1 . . . . . 713 Asp N . 27812 1 154 . 1 1 36 36 LEU H H 1 8.267 0.002 . 1 . . . . . 714 Leu H . 27812 1 155 . 1 1 36 36 LEU C C 13 175.179 0.000 . 1 . . . . . 714 Leu C . 27812 1 156 . 1 1 36 36 LEU N N 15 124.158 0.034 . 1 . . . . . 714 Leu N . 27812 1 157 . 1 1 37 37 PRO C C 13 176.662 0.000 . 1 . . . . . 715 Pro C . 27812 1 158 . 1 1 37 37 PRO CA C 13 62.848 0.004 . 1 . . . . . 715 Pro CA . 27812 1 159 . 1 1 37 37 PRO CB C 13 32.085 0.014 . 1 . . . . . 715 Pro CB . 27812 1 160 . 1 1 38 38 VAL H H 1 8.427 0.002 . 1 . . . . . 716 Val H . 27812 1 161 . 1 1 38 38 VAL C C 13 176.309 0.002 . 1 . . . . . 716 Val C . 27812 1 162 . 1 1 38 38 VAL CA C 13 62.396 0.040 . 1 . . . . . 716 Val CA . 27812 1 163 . 1 1 38 38 VAL CB C 13 32.818 0.006 . 1 . . . . . 716 Val CB . 27812 1 164 . 1 1 38 38 VAL N N 15 121.946 0.203 . 1 . . . . . 716 Val N . 27812 1 165 . 1 1 39 39 ILE H H 1 8.468 0.003 . 1 . . . . . 717 Ile H . 27812 1 166 . 1 1 39 39 ILE C C 13 176.262 0.001 . 1 . . . . . 717 Ile C . 27812 1 167 . 1 1 39 39 ILE CA C 13 60.557 0.035 . 1 . . . . . 717 Ile CA . 27812 1 168 . 1 1 39 39 ILE CB C 13 38.654 0.008 . 1 . . . . . 717 Ile CB . 27812 1 169 . 1 1 39 39 ILE N N 15 127.045 0.288 . 1 . . . . . 717 Ile N . 27812 1 170 . 1 1 40 40 THR H H 1 8.502 0.002 . 1 . . . . . 718 Thr H . 27812 1 171 . 1 1 40 40 THR C C 13 173.959 0.014 . 1 . . . . . 718 Thr C . 27812 1 172 . 1 1 40 40 THR CA C 13 61.654 0.035 . 1 . . . . . 718 Thr CA . 27812 1 173 . 1 1 40 40 THR CB C 13 69.793 0.033 . 1 . . . . . 718 Thr CB . 27812 1 174 . 1 1 40 40 THR N N 15 121.554 0.275 . 1 . . . . . 718 Thr N . 27812 1 175 . 1 1 41 41 ILE H H 1 8.414 0.001 . 1 . . . . . 719 Ile H . 27812 1 176 . 1 1 41 41 ILE C C 13 175.619 0.012 . 1 . . . . . 719 Ile C . 27812 1 177 . 1 1 41 41 ILE CA C 13 60.481 0.028 . 1 . . . . . 719 Ile CA . 27812 1 178 . 1 1 41 41 ILE CB C 13 38.909 0.002 . 1 . . . . . 719 Ile CB . 27812 1 179 . 1 1 41 41 ILE N N 15 124.913 0.012 . 1 . . . . . 719 Ile N . 27812 1 180 . 1 1 42 42 ASP H H 1 8.640 0.001 . 1 . . . . . 720 Asp H . 27812 1 181 . 1 1 42 42 ASP C C 13 174.258 0.000 . 1 . . . . . 720 Asp C . 27812 1 182 . 1 1 42 42 ASP CA C 13 52.524 0.000 . 1 . . . . . 720 Asp CA . 27812 1 183 . 1 1 42 42 ASP CB C 13 40.603 0.000 . 1 . . . . . 720 Asp CB . 27812 1 184 . 1 1 42 42 ASP N N 15 127.450 0.008 . 1 . . . . . 720 Asp N . 27812 1 185 . 1 1 43 43 PRO C C 13 176.525 0.006 . 1 . . . . . 721 Pro C . 27812 1 186 . 1 1 43 43 PRO CA C 13 62.937 0.019 . 1 . . . . . 721 Pro CA . 27812 1 187 . 1 1 43 43 PRO CB C 13 32.131 0.006 . 1 . . . . . 721 Pro CB . 27812 1 188 . 1 1 44 44 ALA H H 1 8.445 0.001 . 1 . . . . . 722 Ala H . 27812 1 189 . 1 1 44 44 ALA C C 13 177.614 0.010 . 1 . . . . . 722 Ala C . 27812 1 190 . 1 1 44 44 ALA CA C 13 52.135 0.033 . 1 . . . . . 722 Ala CA . 27812 1 191 . 1 1 44 44 ALA CB C 13 19.542 0.023 . 1 . . . . . 722 Ala CB . 27812 1 192 . 1 1 44 44 ALA N N 15 124.777 0.017 . 1 . . . . . 722 Ala N . 27812 1 193 . 1 1 45 45 SEP H H 1 8.847 0.005 . 1 . . . . . 723 Sep H . 27812 1 194 . 1 1 45 45 SEP C C 13 172.340 0.000 . 1 . . . . . 723 Sep C . 27812 1 195 . 1 1 45 45 SEP CA C 13 55.885 0.000 . 1 . . . . . 723 Sep CA . 27812 1 196 . 1 1 45 45 SEP CB C 13 64.551 0.000 . 1 . . . . . 723 Sep CB . 27812 1 197 . 1 1 45 45 SEP N N 15 118.842 0.245 . 1 . . . . . 723 Sep N . 27812 1 198 . 1 1 46 46 PRO C C 13 176.842 0.007 . 1 . . . . . 724 Pro C . 27812 1 199 . 1 1 46 46 PRO CA C 13 62.946 0.313 . 1 . . . . . 724 Pro CA . 27812 1 200 . 1 1 46 46 PRO CB C 13 32.095 0.023 . 1 . . . . . 724 Pro CB . 27812 1 201 . 1 1 47 47 GLN H H 1 8.661 0.005 . 1 . . . . . 725 Gln H . 27812 1 202 . 1 1 47 47 GLN C C 13 175.930 0.017 . 1 . . . . . 725 Gln C . 27812 1 203 . 1 1 47 47 GLN CA C 13 55.069 0.012 . 1 . . . . . 725 Gln CA . 27812 1 204 . 1 1 47 47 GLN CB C 13 30.235 0.013 . 1 . . . . . 725 Gln CB . 27812 1 205 . 1 1 47 47 GLN N N 15 121.830 0.129 . 1 . . . . . 725 Gln N . 27812 1 206 . 1 1 48 48 SEP H H 1 8.987 0.008 . 1 . . . . . 726 Sep H . 27812 1 207 . 1 1 48 48 SEP C C 13 172.268 0.000 . 1 . . . . . 726 Sep C . 27812 1 208 . 1 1 48 48 SEP CA C 13 56.162 0.000 . 1 . . . . . 726 Sep CA . 27812 1 209 . 1 1 48 48 SEP CB C 13 64.542 0.000 . 1 . . . . . 726 Sep CB . 27812 1 210 . 1 1 48 48 SEP N N 15 120.796 0.070 . 1 . . . . . 726 Sep N . 27812 1 211 . 1 1 49 49 PRO C C 13 177.020 0.000 . 1 . . . . . 727 Pro C . 27812 1 212 . 1 1 49 49 PRO CA C 13 63.306 0.019 . 1 . . . . . 727 Pro CA . 27812 1 213 . 1 1 49 49 PRO CB C 13 32.181 0.028 . 1 . . . . . 727 Pro CB . 27812 1 214 . 1 1 50 50 GLU H H 1 8.711 0.001 . 1 . . . . . 728 Glu H . 27812 1 215 . 1 1 50 50 GLU C C 13 176.794 0.005 . 1 . . . . . 728 Glu C . 27812 1 216 . 1 1 50 50 GLU CA C 13 56.733 0.026 . 1 . . . . . 728 Glu CA . 27812 1 217 . 1 1 50 50 GLU CB C 13 30.208 0.031 . 1 . . . . . 728 Glu CB . 27812 1 218 . 1 1 50 50 GLU N N 15 121.505 0.007 . 1 . . . . . 728 Glu N . 27812 1 219 . 1 1 51 51 SER H H 1 8.496 0.001 . 1 . . . . . 729 Ser H . 27812 1 220 . 1 1 51 51 SER C C 13 174.742 0.024 . 1 . . . . . 729 Ser C . 27812 1 221 . 1 1 51 51 SER CA C 13 58.318 0.023 . 1 . . . . . 729 Ser CA . 27812 1 222 . 1 1 51 51 SER CB C 13 63.745 0.018 . 1 . . . . . 729 Ser CB . 27812 1 223 . 1 1 51 51 SER N N 15 117.908 0.042 . 1 . . . . . 729 Ser N . 27812 1 224 . 1 1 52 52 VAL H H 1 8.316 0.001 . 1 . . . . . 730 Val H . 27812 1 225 . 1 1 52 52 VAL C C 13 175.828 0.016 . 1 . . . . . 730 Val C . 27812 1 226 . 1 1 52 52 VAL CA C 13 62.262 0.006 . 1 . . . . . 730 Val CA . 27812 1 227 . 1 1 52 52 VAL CB C 13 32.849 0.010 . 1 . . . . . 730 Val CB . 27812 1 228 . 1 1 52 52 VAL N N 15 122.236 0.011 . 1 . . . . . 730 Val N . 27812 1 229 . 1 1 53 53 ASP H H 1 8.461 0.001 . 1 . . . . . 731 Asp H . 27812 1 230 . 1 1 53 53 ASP C C 13 176.242 0.005 . 1 . . . . . 731 Asp C . 27812 1 231 . 1 1 53 53 ASP CA C 13 54.357 0.006 . 1 . . . . . 731 Asp CA . 27812 1 232 . 1 1 53 53 ASP CB C 13 41.045 0.007 . 1 . . . . . 731 Asp CB . 27812 1 233 . 1 1 53 53 ASP N N 15 124.015 0.012 . 1 . . . . . 731 Asp N . 27812 1 234 . 1 1 54 54 LEU H H 1 8.284 0.002 . 1 . . . . . 732 Leu H . 27812 1 235 . 1 1 54 54 LEU C C 13 177.790 0.005 . 1 . . . . . 732 Leu C . 27812 1 236 . 1 1 54 54 LEU CA C 13 55.552 0.020 . 1 . . . . . 732 Leu CA . 27812 1 237 . 1 1 54 54 LEU CB C 13 42.191 0.027 . 1 . . . . . 732 Leu CB . 27812 1 238 . 1 1 54 54 LEU N N 15 123.411 0.223 . 1 . . . . . 732 Leu N . 27812 1 239 . 1 1 55 55 VAL H H 1 8.203 0.001 . 1 . . . . . 733 Val H . 27812 1 240 . 1 1 55 55 VAL C C 13 176.334 0.005 . 1 . . . . . 733 Val C . 27812 1 241 . 1 1 55 55 VAL CA C 13 63.045 0.010 . 1 . . . . . 733 Val CA . 27812 1 242 . 1 1 55 55 VAL CB C 13 32.489 0.036 . 1 . . . . . 733 Val CB . 27812 1 243 . 1 1 55 55 VAL N N 15 121.483 0.010 . 1 . . . . . 733 Val N . 27812 1 244 . 1 1 56 56 ASN H H 1 8.468 0.002 . 1 . . . . . 734 Asn H . 27812 1 245 . 1 1 56 56 ASN C C 13 175.917 0.009 . 1 . . . . . 734 Asn C . 27812 1 246 . 1 1 56 56 ASN CA C 13 53.604 0.011 . 1 . . . . . 734 Asn CA . 27812 1 247 . 1 1 56 56 ASN CB C 13 38.760 0.027 . 1 . . . . . 734 Asn CB . 27812 1 248 . 1 1 56 56 ASN N N 15 122.215 0.185 . 1 . . . . . 734 Asn N . 27812 1 249 . 1 1 57 57 GLU H H 1 8.576 0.003 . 1 . . . . . 735 Glu H . 27812 1 250 . 1 1 57 57 GLU C C 13 177.318 0.002 . 1 . . . . . 735 Glu C . 27812 1 251 . 1 1 57 57 GLU CA C 13 57.567 0.016 . 1 . . . . . 735 Glu CA . 27812 1 252 . 1 1 57 57 GLU CB C 13 30.204 0.083 . 1 . . . . . 735 Glu CB . 27812 1 253 . 1 1 57 57 GLU N N 15 122.484 0.251 . 1 . . . . . 735 Glu N . 27812 1 254 . 1 1 58 58 GLU H H 1 8.454 0.005 . 1 . . . . . 736 Glu H . 27812 1 255 . 1 1 58 58 GLU C C 13 177.304 0.005 . 1 . . . . . 736 Glu C . 27812 1 256 . 1 1 58 58 GLU CA C 13 57.416 0.029 . 1 . . . . . 736 Glu CA . 27812 1 257 . 1 1 58 58 GLU CB C 13 29.843 0.037 . 1 . . . . . 736 Glu CB . 27812 1 258 . 1 1 58 58 GLU N N 15 121.259 0.205 . 1 . . . . . 736 Glu N . 27812 1 259 . 1 1 59 59 LEU H H 1 8.133 0.002 . 1 . . . . . 737 Leu H . 27812 1 260 . 1 1 59 59 LEU C C 13 177.971 0.004 . 1 . . . . . 737 Leu C . 27812 1 261 . 1 1 59 59 LEU CA C 13 55.628 0.013 . 1 . . . . . 737 Leu CA . 27812 1 262 . 1 1 59 59 LEU CB C 13 41.958 0.011 . 1 . . . . . 737 Leu CB . 27812 1 263 . 1 1 59 59 LEU N N 15 121.837 0.014 . 1 . . . . . 737 Leu N . 27812 1 264 . 1 1 60 60 LYS H H 1 8.164 0.003 . 1 . . . . . 738 Lys H . 27812 1 265 . 1 1 60 60 LYS C C 13 177.499 0.026 . 1 . . . . . 738 Lys C . 27812 1 266 . 1 1 60 60 LYS CA C 13 57.067 0.004 . 1 . . . . . 738 Lys CA . 27812 1 267 . 1 1 60 60 LYS CB C 13 32.786 0.011 . 1 . . . . . 738 Lys CB . 27812 1 268 . 1 1 60 60 LYS N N 15 121.391 0.238 . 1 . . . . . 738 Lys N . 27812 1 269 . 1 1 61 61 GLY H H 1 8.382 0.002 . 1 . . . . . 739 Gly H . 27812 1 270 . 1 1 61 61 GLY C C 13 174.227 0.012 . 1 . . . . . 739 Gly C . 27812 1 271 . 1 1 61 61 GLY CA C 13 45.347 0.009 . 1 . . . . . 739 Gly CA . 27812 1 272 . 1 1 61 61 GLY N N 15 109.157 0.067 . 1 . . . . . 739 Gly N . 27812 1 273 . 1 1 62 62 LYS H H 1 8.099 0.002 . 1 . . . . . 740 Lys H . 27812 1 274 . 1 1 62 62 LYS C C 13 176.822 0.030 . 1 . . . . . 740 Lys C . 27812 1 275 . 1 1 62 62 LYS CA C 13 56.434 0.011 . 1 . . . . . 740 Lys CA . 27812 1 276 . 1 1 62 62 LYS CB C 13 33.130 0.005 . 1 . . . . . 740 Lys CB . 27812 1 277 . 1 1 62 62 LYS N N 15 121.138 0.037 . 1 . . . . . 740 Lys N . 27812 1 278 . 1 1 63 63 VAL H H 1 8.283 0.002 . 1 . . . . . 741 Val H . 27812 1 279 . 1 1 63 63 VAL C C 13 176.455 0.003 . 1 . . . . . 741 Val C . 27812 1 280 . 1 1 63 63 VAL CA C 13 62.599 0.005 . 1 . . . . . 741 Val CA . 27812 1 281 . 1 1 63 63 VAL CB C 13 32.574 0.052 . 1 . . . . . 741 Val CB . 27812 1 282 . 1 1 63 63 VAL N N 15 122.329 0.241 . 1 . . . . . 741 Val N . 27812 1 283 . 1 1 64 64 LEU H H 1 8.501 0.001 . 1 . . . . . 742 Leu H . 27812 1 284 . 1 1 64 64 LEU C C 13 177.967 0.002 . 1 . . . . . 742 Leu C . 27812 1 285 . 1 1 64 64 LEU CA C 13 55.309 0.018 . 1 . . . . . 742 Leu CA . 27812 1 286 . 1 1 64 64 LEU CB C 13 42.345 0.016 . 1 . . . . . 742 Leu CB . 27812 1 287 . 1 1 64 64 LEU N N 15 126.640 0.013 . 1 . . . . . 742 Leu N . 27812 1 288 . 1 1 65 65 GLY H H 1 8.460 0.001 . 1 . . . . . 743 Gly H . 27812 1 289 . 1 1 65 65 GLY C C 13 174.093 0.013 . 1 . . . . . 743 Gly C . 27812 1 290 . 1 1 65 65 GLY CA C 13 45.287 0.003 . 1 . . . . . 743 Gly CA . 27812 1 291 . 1 1 65 65 GLY N N 15 109.600 0.012 . 1 . . . . . 743 Gly N . 27812 1 292 . 1 1 66 66 LEU H H 1 8.183 0.001 . 1 . . . . . 744 Leu H . 27812 1 293 . 1 1 66 66 LEU C C 13 177.686 0.020 . 1 . . . . . 744 Leu C . 27812 1 294 . 1 1 66 66 LEU CA C 13 55.045 0.032 . 1 . . . . . 744 Leu CA . 27812 1 295 . 1 1 66 66 LEU CB C 13 42.501 0.028 . 1 . . . . . 744 Leu CB . 27812 1 296 . 1 1 66 66 LEU N N 15 121.640 0.004 . 1 . . . . . 744 Leu N . 27812 1 297 . 1 1 67 67 SER H H 1 8.457 0.001 . 1 . . . . . 745 Ser H . 27812 1 298 . 1 1 67 67 SER C C 13 174.369 0.000 . 1 . . . . . 745 Ser C . 27812 1 299 . 1 1 67 67 SER CA C 13 58.347 0.054 . 1 . . . . . 745 Ser CA . 27812 1 300 . 1 1 67 67 SER CB C 13 63.681 0.029 . 1 . . . . . 745 Ser CB . 27812 1 301 . 1 1 67 67 SER N N 15 117.122 0.029 . 1 . . . . . 745 Ser N . 27812 1 302 . 1 1 68 68 ARG H H 1 8.444 0.003 . 1 . . . . . 746 Arg H . 27812 1 303 . 1 1 68 68 ARG C C 13 175.714 0.014 . 1 . . . . . 746 Arg C . 27812 1 304 . 1 1 68 68 ARG CA C 13 55.653 0.017 . 1 . . . . . 746 Arg CA . 27812 1 305 . 1 1 68 68 ARG CB C 13 31.022 0.005 . 1 . . . . . 746 Arg CB . 27812 1 306 . 1 1 68 68 ARG N N 15 123.428 0.204 . 1 . . . . . 746 Arg N . 27812 1 307 . 1 1 69 69 ASP H H 1 8.540 0.001 . 1 . . . . . 747 Asp H . 27812 1 308 . 1 1 69 69 ASP C C 13 174.892 0.000 . 1 . . . . . 747 Asp C . 27812 1 309 . 1 1 69 69 ASP CA C 13 52.203 0.000 . 1 . . . . . 747 Asp CA . 27812 1 310 . 1 1 69 69 ASP CB C 13 41.018 0.000 . 1 . . . . . 747 Asp CB . 27812 1 311 . 1 1 69 69 ASP N N 15 123.985 0.021 . 1 . . . . . 747 Asp N . 27812 1 312 . 1 1 70 70 PRO C C 13 176.954 0.000 . 1 . . . . . 748 Pro C . 27812 1 313 . 1 1 70 70 PRO CA C 13 63.467 0.042 . 1 . . . . . 748 Pro CA . 27812 1 314 . 1 1 70 70 PRO CB C 13 32.082 0.000 . 1 . . . . . 748 Pro CB . 27812 1 315 . 1 1 71 71 ALA H H 1 8.457 0.001 . 1 . . . . . 749 Ala H . 27812 1 316 . 1 1 71 71 ALA C C 13 178.046 0.002 . 1 . . . . . 749 Ala C . 27812 1 317 . 1 1 71 71 ALA CA C 13 52.589 0.000 . 1 . . . . . 749 Ala CA . 27812 1 318 . 1 1 71 71 ALA CB C 13 19.044 0.008 . 1 . . . . . 749 Ala CB . 27812 1 319 . 1 1 71 71 ALA N N 15 122.980 0.116 . 1 . . . . . 749 Ala N . 27812 1 320 . 1 1 72 72 LYS H H 1 8.103 0.002 . 1 . . . . . 750 Lys H . 27812 1 321 . 1 1 72 72 LYS C C 13 176.668 0.025 . 1 . . . . . 750 Lys C . 27812 1 322 . 1 1 72 72 LYS CA C 13 56.062 0.022 . 1 . . . . . 750 Lys CA . 27812 1 323 . 1 1 72 72 LYS CB C 13 33.100 0.003 . 1 . . . . . 750 Lys CB . 27812 1 324 . 1 1 72 72 LYS N N 15 120.928 0.225 . 1 . . . . . 750 Lys N . 27812 1 325 . 1 1 73 73 VAL H H 1 8.244 0.001 . 1 . . . . . 751 Val H . 27812 1 326 . 1 1 73 73 VAL C C 13 175.993 0.011 . 1 . . . . . 751 Val C . 27812 1 327 . 1 1 73 73 VAL CA C 13 62.431 0.005 . 1 . . . . . 751 Val CA . 27812 1 328 . 1 1 73 73 VAL CB C 13 32.753 0.026 . 1 . . . . . 751 Val CB . 27812 1 329 . 1 1 73 73 VAL N N 15 122.956 0.235 . 1 . . . . . 751 Val N . 27812 1 330 . 1 1 74 74 ALA H H 1 8.503 0.001 . 1 . . . . . 752 Ala H . 27812 1 331 . 1 1 74 74 ALA C C 13 177.845 0.005 . 1 . . . . . 752 Ala C . 27812 1 332 . 1 1 74 74 ALA CA C 13 52.547 0.013 . 1 . . . . . 752 Ala CA . 27812 1 333 . 1 1 74 74 ALA CB C 13 19.259 0.029 . 1 . . . . . 752 Ala CB . 27812 1 334 . 1 1 74 74 ALA N N 15 127.886 0.011 . 1 . . . . . 752 Ala N . 27812 1 335 . 1 1 75 75 GLU H H 1 8.507 0.001 . 1 . . . . . 753 Glu H . 27812 1 336 . 1 1 75 75 GLU C C 13 176.799 0.006 . 1 . . . . . 753 Glu C . 27812 1 337 . 1 1 75 75 GLU CA C 13 56.658 0.131 . 1 . . . . . 753 Glu CA . 27812 1 338 . 1 1 75 75 GLU CB C 13 30.281 0.006 . 1 . . . . . 753 Glu CB . 27812 1 339 . 1 1 75 75 GLU N N 15 120.752 0.010 . 1 . . . . . 753 Glu N . 27812 1 340 . 1 1 76 76 GLU H H 1 8.534 0.003 . 1 . . . . . 754 Glu H . 27812 1 341 . 1 1 76 76 GLU C C 13 176.264 0.026 . 1 . . . . . 754 Glu C . 27812 1 342 . 1 1 76 76 GLU CA C 13 56.570 0.047 . 1 . . . . . 754 Glu CA . 27812 1 343 . 1 1 76 76 GLU CB C 13 30.351 0.025 . 1 . . . . . 754 Glu CB . 27812 1 344 . 1 1 76 76 GLU N N 15 121.298 0.252 . 1 . . . . . 754 Glu N . 27812 1 345 . 1 1 77 77 ASP H H 1 8.468 0.002 . 1 . . . . . 755 Asp H . 27812 1 346 . 1 1 77 77 ASP C C 13 176.335 0.000 . 1 . . . . . 755 Asp C . 27812 1 347 . 1 1 77 77 ASP CA C 13 54.338 0.009 . 1 . . . . . 755 Asp CA . 27812 1 348 . 1 1 77 77 ASP CB C 13 41.262 0.025 . 1 . . . . . 755 Asp CB . 27812 1 349 . 1 1 77 77 ASP N N 15 121.726 0.226 . 1 . . . . . 755 Asp N . 27812 1 350 . 1 1 78 78 GLU H H 1 8.426 0.001 . 1 . . . . . 756 Glu H . 27812 1 351 . 1 1 78 78 GLU C C 13 176.304 0.000 . 1 . . . . . 756 Glu C . 27812 1 352 . 1 1 78 78 GLU CA C 13 56.315 0.197 . 1 . . . . . 756 Glu CA . 27812 1 353 . 1 1 78 78 GLU CB C 13 30.562 0.012 . 1 . . . . . 756 Glu CB . 27812 1 354 . 1 1 78 78 GLU N N 15 121.778 0.008 . 1 . . . . . 756 Glu N . 27812 1 355 . 1 1 79 79 ASP H H 1 8.535 0.007 . 1 . . . . . 757 Asp H . 27812 1 356 . 1 1 79 79 ASP C C 13 176.084 0.000 . 1 . . . . . 757 Asp C . 27812 1 357 . 1 1 79 79 ASP CA C 13 54.321 0.015 . 1 . . . . . 757 Asp CA . 27812 1 358 . 1 1 79 79 ASP CB C 13 41.304 0.018 . 1 . . . . . 757 Asp CB . 27812 1 359 . 1 1 79 79 ASP N N 15 121.947 0.235 . 1 . . . . . 757 Asp N . 27812 1 360 . 1 1 80 80 ASP H H 1 8.388 0.001 . 1 . . . . . 758 Asp H . 27812 1 361 . 1 1 80 80 ASP C C 13 176.344 0.016 . 1 . . . . . 758 Asp C . 27812 1 362 . 1 1 80 80 ASP CA C 13 54.340 0.015 . 1 . . . . . 758 Asp CA . 27812 1 363 . 1 1 80 80 ASP CB C 13 41.369 0.012 . 1 . . . . . 758 Asp CB . 27812 1 364 . 1 1 80 80 ASP N N 15 121.595 0.024 . 1 . . . . . 758 Asp N . 27812 1 365 . 1 1 81 81 ASP H H 1 8.482 0.002 . 1 . . . . . 759 Asp H . 27812 1 366 . 1 1 81 81 ASP C C 13 177.411 0.014 . 1 . . . . . 759 Asp C . 27812 1 367 . 1 1 81 81 ASP CA C 13 54.382 0.014 . 1 . . . . . 759 Asp CA . 27812 1 368 . 1 1 81 81 ASP CB C 13 41.039 0.037 . 1 . . . . . 759 Asp CB . 27812 1 369 . 1 1 81 81 ASP N N 15 121.998 0.248 . 1 . . . . . 759 Asp N . 27812 1 370 . 1 1 82 82 GLY H H 1 8.587 0.000 . 1 . . . . . 760 Gly H . 27812 1 371 . 1 1 82 82 GLY C C 13 175.279 0.004 . 1 . . . . . 760 Gly C . 27812 1 372 . 1 1 82 82 GLY CA C 13 45.845 0.010 . 1 . . . . . 760 Gly CA . 27812 1 373 . 1 1 82 82 GLY N N 15 109.648 0.003 . 1 . . . . . 760 Gly N . 27812 1 374 . 1 1 83 83 GLY H H 1 8.428 0.003 . 1 . . . . . 761 Gly H . 27812 1 375 . 1 1 83 83 GLY C C 13 174.617 0.013 . 1 . . . . . 761 Gly C . 27812 1 376 . 1 1 83 83 GLY CA C 13 45.481 0.028 . 1 . . . . . 761 Gly CA . 27812 1 377 . 1 1 83 83 GLY N N 15 109.272 0.213 . 1 . . . . . 761 Gly N . 27812 1 378 . 1 1 84 84 ILE H H 1 8.027 0.002 . 1 . . . . . 762 Ile H . 27812 1 379 . 1 1 84 84 ILE C C 13 176.952 0.001 . 1 . . . . . 762 Ile C . 27812 1 380 . 1 1 84 84 ILE CA C 13 62.010 0.014 . 1 . . . . . 762 Ile CA . 27812 1 381 . 1 1 84 84 ILE CB C 13 38.456 0.004 . 1 . . . . . 762 Ile CB . 27812 1 382 . 1 1 84 84 ILE N N 15 120.416 0.182 . 1 . . . . . 762 Ile N . 27812 1 383 . 1 1 85 85 MET H H 1 8.601 0.000 . 1 . . . . . 763 Met H . 27812 1 384 . 1 1 85 85 MET C C 13 176.713 0.015 . 1 . . . . . 763 Met C . 27812 1 385 . 1 1 85 85 MET CA C 13 55.747 0.111 . 1 . . . . . 763 Met CA . 27812 1 386 . 1 1 85 85 MET CB C 13 32.290 0.011 . 1 . . . . . 763 Met CB . 27812 1 387 . 1 1 85 85 MET N N 15 123.562 0.014 . 1 . . . . . 763 Met N . 27812 1 388 . 1 1 86 86 MET H H 1 8.410 0.006 . 1 . . . . . 764 Met H . 27812 1 389 . 1 1 86 86 MET C C 13 176.519 0.013 . 1 . . . . . 764 Met C . 27812 1 390 . 1 1 86 86 MET CA C 13 55.689 0.033 . 1 . . . . . 764 Met CA . 27812 1 391 . 1 1 86 86 MET CB C 13 32.512 0.085 . 1 . . . . . 764 Met CB . 27812 1 392 . 1 1 86 86 MET N N 15 122.020 0.296 . 1 . . . . . 764 Met N . 27812 1 393 . 1 1 87 87 ARG H H 1 8.367 0.002 . 1 . . . . . 765 Arg H . 27812 1 394 . 1 1 87 87 ARG C C 13 176.587 0.012 . 1 . . . . . 765 Arg C . 27812 1 395 . 1 1 87 87 ARG CA C 13 56.339 0.007 . 1 . . . . . 765 Arg CA . 27812 1 396 . 1 1 87 87 ARG CB C 13 30.808 0.135 . 1 . . . . . 765 Arg CB . 27812 1 397 . 1 1 87 87 ARG N N 15 122.400 0.015 . 1 . . . . . 765 Arg N . 27812 1 398 . 1 1 88 88 SER H H 1 8.460 0.002 . 1 . . . . . 766 Ser H . 27812 1 399 . 1 1 88 88 SER C C 13 174.672 0.000 . 1 . . . . . 766 Ser C . 27812 1 400 . 1 1 88 88 SER CA C 13 58.540 0.019 . 1 . . . . . 766 Ser CA . 27812 1 401 . 1 1 88 88 SER CB C 13 63.784 0.116 . 1 . . . . . 766 Ser CB . 27812 1 402 . 1 1 88 88 SER N N 15 117.657 0.299 . 1 . . . . . 766 Ser N . 27812 1 403 . 1 1 89 89 LYS H H 1 8.459 0.005 . 1 . . . . . 767 Lys H . 27812 1 404 . 1 1 89 89 LYS C C 13 176.785 0.004 . 1 . . . . . 767 Lys C . 27812 1 405 . 1 1 89 89 LYS CA C 13 56.425 0.178 . 1 . . . . . 767 Lys CA . 27812 1 406 . 1 1 89 89 LYS CB C 13 33.128 0.071 . 1 . . . . . 767 Lys CB . 27812 1 407 . 1 1 89 89 LYS N N 15 123.559 0.161 . 1 . . . . . 767 Lys N . 27812 1 408 . 1 1 90 90 GLU H H 1 8.560 0.005 . 1 . . . . . 768 Glu H . 27812 1 409 . 1 1 90 90 GLU C C 13 176.701 0.013 . 1 . . . . . 768 Glu C . 27812 1 410 . 1 1 90 90 GLU CA C 13 56.777 0.012 . 1 . . . . . 768 Glu CA . 27812 1 411 . 1 1 90 90 GLU CB C 13 30.248 0.015 . 1 . . . . . 768 Glu CB . 27812 1 412 . 1 1 90 90 GLU N N 15 122.203 0.265 . 1 . . . . . 768 Glu N . 27812 1 413 . 1 1 91 91 THR H H 1 8.218 0.001 . 1 . . . . . 769 Thr H . 27812 1 414 . 1 1 91 91 THR C C 13 174.367 0.018 . 1 . . . . . 769 Thr C . 27812 1 415 . 1 1 91 91 THR CA C 13 61.311 0.033 . 1 . . . . . 769 Thr CA . 27812 1 416 . 1 1 91 91 THR CB C 13 69.895 0.029 . 1 . . . . . 769 Thr CB . 27812 1 417 . 1 1 91 91 THR N N 15 114.795 0.228 . 1 . . . . . 769 Thr N . 27812 1 418 . 1 1 92 92 SER H H 1 8.479 0.001 . 1 . . . . . 770 Ser H . 27812 1 419 . 1 1 92 92 SER C C 13 174.154 0.032 . 1 . . . . . 770 Ser C . 27812 1 420 . 1 1 92 92 SER CA C 13 58.125 0.007 . 1 . . . . . 770 Ser CA . 27812 1 421 . 1 1 92 92 SER CB C 13 64.026 0.028 . 1 . . . . . 770 Ser CB . 27812 1 422 . 1 1 92 92 SER N N 15 118.529 0.181 . 1 . . . . . 770 Ser N . 27812 1 423 . 1 1 93 93 SEP H H 1 8.887 0.002 . 1 . . . . . 771 Sep H . 27812 1 424 . 1 1 93 93 SEP C C 13 172.702 0.000 . 1 . . . . . 771 Sep C . 27812 1 425 . 1 1 93 93 SEP CA C 13 55.999 0.000 . 1 . . . . . 771 Sep CA . 27812 1 426 . 1 1 93 93 SEP CB C 13 64.734 0.000 . 1 . . . . . 771 Sep CB . 27812 1 427 . 1 1 93 93 SEP N N 15 120.478 0.009 . 1 . . . . . 771 Sep N . 27812 1 428 . 1 1 94 94 PRO C C 13 177.650 0.000 . 1 . . . . . 772 Pro C . 27812 1 429 . 1 1 94 94 PRO CA C 13 63.849 0.008 . 1 . . . . . 772 Pro CA . 27812 1 430 . 1 1 94 94 PRO CB C 13 32.150 0.034 . 1 . . . . . 772 Pro CB . 27812 1 431 . 1 1 95 95 GLY H H 1 8.656 0.001 . 1 . . . . . 773 Gly H . 27812 1 432 . 1 1 95 95 GLY C C 13 174.605 0.012 . 1 . . . . . 773 Gly C . 27812 1 433 . 1 1 95 95 GLY CA C 13 45.272 0.005 . 1 . . . . . 773 Gly CA . 27812 1 434 . 1 1 95 95 GLY N N 15 109.641 0.008 . 1 . . . . . 773 Gly N . 27812 1 435 . 1 1 96 96 THR H H 1 8.197 0.001 . 1 . . . . . 774 Thr H . 27812 1 436 . 1 1 96 96 THR C C 13 174.530 0.029 . 1 . . . . . 774 Thr C . 27812 1 437 . 1 1 96 96 THR CA C 13 61.854 0.019 . 1 . . . . . 774 Thr CA . 27812 1 438 . 1 1 96 96 THR CB C 13 69.770 0.030 . 1 . . . . . 774 Thr CB . 27812 1 439 . 1 1 96 96 THR N N 15 113.832 0.207 . 1 . . . . . 774 Thr N . 27812 1 440 . 1 1 97 97 ASP H H 1 8.523 0.001 . 1 . . . . . 775 Asp H . 27812 1 441 . 1 1 97 97 ASP C C 13 175.893 0.007 . 1 . . . . . 775 Asp C . 27812 1 442 . 1 1 97 97 ASP CA C 13 54.376 0.009 . 1 . . . . . 775 Asp CA . 27812 1 443 . 1 1 97 97 ASP CB C 13 41.108 0.014 . 1 . . . . . 775 Asp CB . 27812 1 444 . 1 1 97 97 ASP N N 15 122.707 0.021 . 1 . . . . . 775 Asp N . 27812 1 445 . 1 1 98 98 ASP H H 1 8.283 0.001 . 1 . . . . . 776 Asp H . 27812 1 446 . 1 1 98 98 ASP C C 13 175.723 0.005 . 1 . . . . . 776 Asp C . 27812 1 447 . 1 1 98 98 ASP CA C 13 54.418 0.018 . 1 . . . . . 776 Asp CA . 27812 1 448 . 1 1 98 98 ASP CB C 13 41.181 0.036 . 1 . . . . . 776 Asp CB . 27812 1 449 . 1 1 98 98 ASP N N 15 120.984 0.034 . 1 . . . . . 776 Asp N . 27812 1 450 . 1 1 99 99 VAL H H 1 8.076 0.002 . 1 . . . . . 777 Val H . 27812 1 451 . 1 1 99 99 VAL C C 13 175.593 0.004 . 1 . . . . . 777 Val C . 27812 1 452 . 1 1 99 99 VAL CA C 13 61.881 0.017 . 1 . . . . . 777 Val CA . 27812 1 453 . 1 1 99 99 VAL CB C 13 32.898 0.024 . 1 . . . . . 777 Val CB . 27812 1 454 . 1 1 99 99 VAL N N 15 120.217 0.005 . 1 . . . . . 777 Val N . 27812 1 455 . 1 1 100 100 PHE H H 1 8.240 0.008 . 1 . . . . . 778 Phe H . 27812 1 456 . 1 1 100 100 PHE C C 13 175.200 0.012 . 1 . . . . . 778 Phe C . 27812 1 457 . 1 1 100 100 PHE CA C 13 56.878 0.003 . 1 . . . . . 778 Phe CA . 27812 1 458 . 1 1 100 100 PHE CB C 13 40.251 0.016 . 1 . . . . . 778 Phe CB . 27812 1 459 . 1 1 100 100 PHE N N 15 124.345 0.185 . 1 . . . . . 778 Phe N . 27812 1 460 . 1 1 101 101 TPO H H 1 9.247 0.025 . 1 . . . . . 779 Tpo H . 27812 1 461 . 1 1 101 101 TPO C C 13 172.061 0.000 . 1 . . . . . 779 Tpo C . 27812 1 462 . 1 1 101 101 TPO CA C 13 60.341 0.000 . 1 . . . . . 779 Tpo CA . 27812 1 463 . 1 1 101 101 TPO CB C 13 72.718 0.000 . 1 . . . . . 779 Tpo CB . 27812 1 464 . 1 1 101 101 TPO N N 15 123.341 0.198 . 1 . . . . . 779 Tpo N . 27812 1 465 . 1 1 102 102 PRO C C 13 176.241 0.011 . 1 . . . . . 780 Pro C . 27812 1 466 . 1 1 102 102 PRO CA C 13 62.938 0.032 . 1 . . . . . 780 Pro CA . 27812 1 467 . 1 1 102 102 PRO CB C 13 32.222 0.009 . 1 . . . . . 780 Pro CB . 27812 1 468 . 1 1 103 103 ALA H H 1 8.595 0.002 . 1 . . . . . 781 Ala H . 27812 1 469 . 1 1 103 103 ALA C C 13 175.767 0.000 . 1 . . . . . 781 Ala C . 27812 1 470 . 1 1 103 103 ALA CA C 13 50.372 0.000 . 1 . . . . . 781 Ala CA . 27812 1 471 . 1 1 103 103 ALA CB C 13 17.881 0.000 . 1 . . . . . 781 Ala CB . 27812 1 472 . 1 1 103 103 ALA N N 15 126.510 0.224 . 1 . . . . . 781 Ala N . 27812 1 473 . 1 1 104 104 PRO C C 13 176.909 0.016 . 1 . . . . . 782 Pro C . 27812 1 474 . 1 1 104 104 PRO CA C 13 63.053 0.001 . 1 . . . . . 782 Pro CA . 27812 1 475 . 1 1 104 104 PRO CB C 13 32.172 0.002 . 1 . . . . . 782 Pro CB . 27812 1 476 . 1 1 105 105 SER H H 1 8.528 0.002 . 1 . . . . . 783 Ser H . 27812 1 477 . 1 1 105 105 SER C C 13 174.368 0.002 . 1 . . . . . 783 Ser C . 27812 1 478 . 1 1 105 105 SER CA C 13 58.038 0.271 . 1 . . . . . 783 Ser CA . 27812 1 479 . 1 1 105 105 SER CB C 13 63.924 0.014 . 1 . . . . . 783 Ser CB . 27812 1 480 . 1 1 105 105 SER N N 15 116.491 0.525 . 1 . . . . . 783 Ser N . 27812 1 481 . 1 1 106 106 ASP H H 1 8.466 0.006 . 1 . . . . . 784 Asp H . 27812 1 482 . 1 1 106 106 ASP C C 13 175.994 0.009 . 1 . . . . . 784 Asp C . 27812 1 483 . 1 1 106 106 ASP CA C 13 53.951 0.003 . 1 . . . . . 784 Asp CA . 27812 1 484 . 1 1 106 106 ASP CB C 13 41.259 0.026 . 1 . . . . . 784 Asp CB . 27812 1 485 . 1 1 106 106 ASP N N 15 122.979 0.145 . 1 . . . . . 784 Asp N . 27812 1 486 . 1 1 107 107 SEP H H 1 8.675 0.001 . 1 . . . . . 785 Sep H . 27812 1 487 . 1 1 107 107 SEP C C 13 173.659 0.000 . 1 . . . . . 785 Sep C . 27812 1 488 . 1 1 107 107 SEP CA C 13 55.791 0.000 . 1 . . . . . 785 Sep CA . 27812 1 489 . 1 1 107 107 SEP CB C 13 65.056 0.000 . 1 . . . . . 785 Sep CB . 27812 1 490 . 1 1 107 107 SEP N N 15 118.034 0.009 . 1 . . . . . 785 Sep N . 27812 1 491 . 1 1 108 108 PRO C C 13 178.245 0.013 . 1 . . . . . 786 Pro C . 27812 1 492 . 1 1 108 108 PRO CA C 13 64.680 0.017 . 1 . . . . . 786 Pro CA . 27812 1 493 . 1 1 108 108 PRO CB C 13 32.040 0.024 . 1 . . . . . 786 Pro CB . 27812 1 494 . 1 1 109 109 SER H H 1 8.571 0.001 . 1 . . . . . 787 Ser H . 27812 1 495 . 1 1 109 109 SER C C 13 175.629 0.000 . 1 . . . . . 787 Ser C . 27812 1 496 . 1 1 109 109 SER CA C 13 60.048 0.049 . 1 . . . . . 787 Ser CA . 27812 1 497 . 1 1 109 109 SER CB C 13 62.727 0.017 . 1 . . . . . 787 Ser CB . 27812 1 498 . 1 1 109 109 SER N N 15 114.891 0.036 . 1 . . . . . 787 Ser N . 27812 1 499 . 1 1 110 110 SER H H 1 8.085 0.001 . 1 . . . . . 788 Ser H . 27812 1 500 . 1 1 110 110 SER C C 13 175.095 0.000 . 1 . . . . . 788 Ser C . 27812 1 501 . 1 1 110 110 SER CA C 13 59.613 0.057 . 1 . . . . . 788 Ser CA . 27812 1 502 . 1 1 110 110 SER CB C 13 63.589 0.068 . 1 . . . . . 788 Ser CB . 27812 1 503 . 1 1 110 110 SER N N 15 117.908 0.003 . 1 . . . . . 788 Ser N . 27812 1 504 . 1 1 111 111 GLN H H 1 8.196 0.002 . 1 . . . . . 789 Gln H . 27812 1 505 . 1 1 111 111 GLN C C 13 176.329 0.000 . 1 . . . . . 789 Gln C . 27812 1 506 . 1 1 111 111 GLN CA C 13 56.328 0.010 . 1 . . . . . 789 Gln CA . 27812 1 507 . 1 1 111 111 GLN CB C 13 29.118 0.011 . 1 . . . . . 789 Gln CB . 27812 1 508 . 1 1 111 111 GLN N N 15 121.546 0.244 . 1 . . . . . 789 Gln N . 27812 1 509 . 1 1 112 112 ARG H H 1 8.225 0.004 . 1 . . . . . 790 Arg H . 27812 1 510 . 1 1 112 112 ARG C C 13 176.661 0.002 . 1 . . . . . 790 Arg C . 27812 1 511 . 1 1 112 112 ARG CA C 13 56.752 0.028 . 1 . . . . . 790 Arg CA . 27812 1 512 . 1 1 112 112 ARG CB C 13 30.592 0.007 . 1 . . . . . 790 Arg CB . 27812 1 513 . 1 1 112 112 ARG N N 15 121.839 0.274 . 1 . . . . . 790 Arg N . 27812 1 514 . 1 1 113 113 ILE H H 1 8.188 0.002 . 1 . . . . . 791 Ile H . 27812 1 515 . 1 1 113 113 ILE C C 13 176.569 0.000 . 1 . . . . . 791 Ile C . 27812 1 516 . 1 1 113 113 ILE CA C 13 61.539 0.040 . 1 . . . . . 791 Ile CA . 27812 1 517 . 1 1 113 113 ILE CB C 13 38.526 0.006 . 1 . . . . . 791 Ile CB . 27812 1 518 . 1 1 113 113 ILE N N 15 122.093 0.016 . 1 . . . . . 791 Ile N . 27812 1 519 . 1 1 114 114 GLN H H 1 8.508 0.003 . 1 . . . . . 792 Gln H . 27812 1 520 . 1 1 114 114 GLN C C 13 176.143 0.006 . 1 . . . . . 792 Gln C . 27812 1 521 . 1 1 114 114 GLN CA C 13 56.046 0.038 . 1 . . . . . 792 Gln CA . 27812 1 522 . 1 1 114 114 GLN CB C 13 29.324 0.027 . 1 . . . . . 792 Gln CB . 27812 1 523 . 1 1 114 114 GLN N N 15 124.546 0.034 . 1 . . . . . 792 Gln N . 27812 1 524 . 1 1 115 115 ARG H H 1 8.491 0.001 . 1 . . . . . 793 Arg H . 27812 1 525 . 1 1 115 115 ARG C C 13 176.275 0.011 . 1 . . . . . 793 Arg C . 27812 1 526 . 1 1 115 115 ARG CA C 13 56.430 0.014 . 1 . . . . . 793 Arg CA . 27812 1 527 . 1 1 115 115 ARG CB C 13 30.664 0.003 . 1 . . . . . 793 Arg CB . 27812 1 528 . 1 1 115 115 ARG N N 15 123.103 0.011 . 1 . . . . . 793 Arg N . 27812 1 529 . 1 1 116 116 CYS H H 1 8.532 0.002 . 1 . . . . . 794 Cys H . 27812 1 530 . 1 1 116 116 CYS C C 13 175.050 0.001 . 1 . . . . . 794 Cys C . 27812 1 531 . 1 1 116 116 CYS CA C 13 58.766 0.024 . 1 . . . . . 794 Cys CA . 27812 1 532 . 1 1 116 116 CYS CB C 13 27.838 0.014 . 1 . . . . . 794 Cys CB . 27812 1 533 . 1 1 116 116 CYS N N 15 120.945 0.126 . 1 . . . . . 794 Cys N . 27812 1 534 . 1 1 117 117 LEU H H 1 8.516 0.001 . 1 . . . . . 795 Leu H . 27812 1 535 . 1 1 117 117 LEU C C 13 177.502 0.000 . 1 . . . . . 795 Leu C . 27812 1 536 . 1 1 117 117 LEU CA C 13 55.660 0.006 . 1 . . . . . 795 Leu CA . 27812 1 537 . 1 1 117 117 LEU CB C 13 42.145 0.032 . 1 . . . . . 795 Leu CB . 27812 1 538 . 1 1 117 117 LEU N N 15 125.079 0.010 . 1 . . . . . 795 Leu N . 27812 1 539 . 1 1 118 118 SER H H 1 8.232 0.004 . 1 . . . . . 796 Ser H . 27812 1 540 . 1 1 118 118 SER C C 13 173.852 0.006 . 1 . . . . . 796 Ser C . 27812 1 541 . 1 1 118 118 SER CA C 13 58.238 0.006 . 1 . . . . . 796 Ser CA . 27812 1 542 . 1 1 118 118 SER CB C 13 63.712 0.022 . 1 . . . . . 796 Ser CB . 27812 1 543 . 1 1 118 118 SER N N 15 115.594 0.031 . 1 . . . . . 796 Ser N . 27812 1 544 . 1 1 119 119 ASP H H 1 8.283 0.001 . 1 . . . . . 797 Asp H . 27812 1 545 . 1 1 119 119 ASP C C 13 174.540 0.000 . 1 . . . . . 797 Asp C . 27812 1 546 . 1 1 119 119 ASP CA C 13 52.396 0.000 . 1 . . . . . 797 Asp CA . 27812 1 547 . 1 1 119 119 ASP CB C 13 41.119 0.000 . 1 . . . . . 797 Asp CB . 27812 1 548 . 1 1 119 119 ASP N N 15 123.801 0.004 . 1 . . . . . 797 Asp N . 27812 1 549 . 1 1 120 120 PRO C C 13 177.335 0.000 . 1 . . . . . 798 Pro C . 27812 1 550 . 1 1 120 120 PRO CA C 13 63.490 0.002 . 1 . . . . . 798 Pro CA . 27812 1 551 . 1 1 120 120 PRO CB C 13 32.421 0.041 . 1 . . . . . 798 Pro CB . 27812 1 552 . 1 1 121 121 GLY H H 1 8.390 0.001 . 1 . . . . . 799 Gly H . 27812 1 553 . 1 1 121 121 GLY C C 13 171.556 0.000 . 1 . . . . . 799 Gly C . 27812 1 554 . 1 1 121 121 GLY CA C 13 44.428 0.000 . 1 . . . . . 799 Gly CA . 27812 1 555 . 1 1 121 121 GLY N N 15 109.393 0.181 . 1 . . . . . 799 Gly N . 27812 1 556 . 1 1 122 122 PRO C C 13 176.815 0.005 . 1 . . . . . 800 Pro C . 27812 1 557 . 1 1 122 122 PRO CA C 13 62.918 0.021 . 1 . . . . . 800 Pro CA . 27812 1 558 . 1 1 122 122 PRO CB C 13 32.109 0.024 . 1 . . . . . 800 Pro CB . 27812 1 559 . 1 1 123 123 HIS H H 1 8.601 0.010 . 1 . . . . . 801 His H . 27812 1 560 . 1 1 123 123 HIS C C 13 172.736 0.000 . 1 . . . . . 801 His C . 27812 1 561 . 1 1 123 123 HIS CA C 13 53.766 0.000 . 1 . . . . . 801 His CA . 27812 1 562 . 1 1 123 123 HIS CB C 13 29.503 0.000 . 1 . . . . . 801 His CB . 27812 1 563 . 1 1 123 123 HIS N N 15 120.723 0.187 . 1 . . . . . 801 His N . 27812 1 564 . 1 1 126 126 PRO C C 13 177.638 0.000 . 1 . . . . . 804 Pro C . 27812 1 565 . 1 1 126 126 PRO CA C 13 63.548 0.005 . 1 . . . . . 804 Pro CA . 27812 1 566 . 1 1 126 126 PRO CB C 13 32.074 0.003 . 1 . . . . . 804 Pro CB . 27812 1 567 . 1 1 127 127 GLY H H 1 8.630 0.001 . 1 . . . . . 805 Gly H . 27812 1 568 . 1 1 127 127 GLY C C 13 174.197 0.017 . 1 . . . . . 805 Gly C . 27812 1 569 . 1 1 127 127 GLY CA C 13 44.992 0.010 . 1 . . . . . 805 Gly CA . 27812 1 570 . 1 1 127 127 GLY N N 15 110.050 0.014 . 1 . . . . . 805 Gly N . 27812 1 571 . 1 1 128 128 GLU H H 1 8.343 0.001 . 1 . . . . . 806 Glu H . 27812 1 572 . 1 1 128 128 GLU C C 13 177.156 0.013 . 1 . . . . . 806 Glu C . 27812 1 573 . 1 1 128 128 GLU CA C 13 56.700 0.017 . 1 . . . . . 806 Glu CA . 27812 1 574 . 1 1 128 128 GLU CB C 13 30.268 0.006 . 1 . . . . . 806 Glu CB . 27812 1 575 . 1 1 128 128 GLU N N 15 120.665 0.009 . 1 . . . . . 806 Glu N . 27812 1 576 . 1 1 129 129 GLY H H 1 8.599 0.001 . 1 . . . . . 807 Gly H . 27812 1 577 . 1 1 129 129 GLY C C 13 173.806 0.003 . 1 . . . . . 807 Gly C . 27812 1 578 . 1 1 129 129 GLY CA C 13 44.942 0.022 . 1 . . . . . 807 Gly CA . 27812 1 579 . 1 1 129 129 GLY N N 15 110.592 0.012 . 1 . . . . . 807 Gly N . 27812 1 580 . 1 1 130 130 GLU H H 1 8.240 0.002 . 1 . . . . . 808 Glu H . 27812 1 581 . 1 1 130 130 GLU C C 13 174.699 0.000 . 1 . . . . . 808 Glu C . 27812 1 582 . 1 1 130 130 GLU CA C 13 54.302 0.000 . 1 . . . . . 808 Glu CA . 27812 1 583 . 1 1 130 130 GLU CB C 13 29.632 0.000 . 1 . . . . . 808 Glu CB . 27812 1 584 . 1 1 130 130 GLU N N 15 121.767 0.009 . 1 . . . . . 808 Glu N . 27812 1 585 . 1 1 131 131 PRO C C 13 176.089 0.013 . 1 . . . . . 809 Pro C . 27812 1 586 . 1 1 131 131 PRO CA C 13 63.064 0.004 . 1 . . . . . 809 Pro CA . 27812 1 587 . 1 1 131 131 PRO CB C 13 32.006 0.001 . 1 . . . . . 809 Pro CB . 27812 1 588 . 1 1 132 132 PHE H H 1 8.316 0.002 . 1 . . . . . 810 Phe H . 27812 1 589 . 1 1 132 132 PHE C C 13 174.768 0.004 . 1 . . . . . 810 Phe C . 27812 1 590 . 1 1 132 132 PHE CA C 13 57.593 0.009 . 1 . . . . . 810 Phe CA . 27812 1 591 . 1 1 132 132 PHE CB C 13 39.830 0.013 . 1 . . . . . 810 Phe CB . 27812 1 592 . 1 1 132 132 PHE N N 15 120.887 0.238 . 1 . . . . . 810 Phe N . 27812 1 593 . 1 1 133 133 PHE H H 1 8.133 0.001 . 1 . . . . . 811 Phe H . 27812 1 594 . 1 1 133 133 PHE C C 13 173.082 0.000 . 1 . . . . . 811 Phe C . 27812 1 595 . 1 1 133 133 PHE CA C 13 55.077 0.000 . 1 . . . . . 811 Phe CA . 27812 1 596 . 1 1 133 133 PHE CB C 13 39.591 0.000 . 1 . . . . . 811 Phe CB . 27812 1 597 . 1 1 133 133 PHE N N 15 124.413 0.022 . 1 . . . . . 811 Phe N . 27812 1 598 . 1 1 134 134 PRO C C 13 176.784 0.000 . 1 . . . . . 812 Pro C . 27812 1 599 . 1 1 134 134 PRO CA C 13 62.919 0.027 . 1 . . . . . 812 Pro CA . 27812 1 600 . 1 1 134 134 PRO CB C 13 32.523 0.428 . 1 . . . . . 812 Pro CB . 27812 1 601 . 1 1 135 135 LYS H H 1 8.555 0.004 . 1 . . . . . 813 Lys H . 27812 1 602 . 1 1 135 135 LYS C C 13 177.394 0.023 . 1 . . . . . 813 Lys C . 27812 1 603 . 1 1 135 135 LYS CA C 13 56.391 0.034 . 1 . . . . . 813 Lys CA . 27812 1 604 . 1 1 135 135 LYS CB C 13 33.136 0.022 . 1 . . . . . 813 Lys CB . 27812 1 605 . 1 1 135 135 LYS N N 15 121.935 0.104 . 1 . . . . . 813 Lys N . 27812 1 606 . 1 1 136 136 GLY H H 1 8.552 0.001 . 1 . . . . . 814 Gly H . 27812 1 607 . 1 1 136 136 GLY C C 13 173.297 0.002 . 1 . . . . . 814 Gly C . 27812 1 608 . 1 1 136 136 GLY CA C 13 45.279 0.002 . 1 . . . . . 814 Gly CA . 27812 1 609 . 1 1 136 136 GLY N N 15 110.970 0.025 . 1 . . . . . 814 Gly N . 27812 1 610 . 1 1 137 137 GLN H H 1 8.018 0.001 . 1 . . . . . 815 Gln H . 27812 1 611 . 1 1 137 137 GLN C C 13 180.716 0.000 . 1 . . . . . 815 Gln C . 27812 1 612 . 1 1 137 137 GLN CA C 13 57.191 0.000 . 1 . . . . . 815 Gln CA . 27812 1 613 . 1 1 137 137 GLN CB C 13 30.384 0.000 . 1 . . . . . 815 Gln CB . 27812 1 614 . 1 1 137 137 GLN N N 15 124.886 0.002 . 1 . . . . . 815 Gln N . 27812 1 stop_ save_