data_18703 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18703 _Entry.Title ; Backbone, sidechain and ligand chemical shift assignments for 2-mercaptophenol-alpha3C ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-09-06 _Entry.Accession_date 2012-09-06 _Entry.Last_release_date 2013-02-12 _Entry.Original_release_date 2013-02-12 _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 Cecilia Tommos . . . 18703 2 Kathleen Valentine . G. . 18703 3 Melissa Martinez-Rivera . C. . 18703 4 Li Liang . . . 18703 5 Veronica Moorman . R. . 18703 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' . 18703 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'de novo protein' . 18703 'phenol oxidation-reduction' . 18703 'proton-coupled electron transfer' . 18703 'redox protein' . 18703 'three-helix bundle' . 18703 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18703 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 293 18703 '15N chemical shifts' 64 18703 '1H chemical shifts' 503 18703 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 . . 2013-02-12 2012-09-06 original author . 18703 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5356 . 18703 PDB 1LQ7 . 18703 PDB 2LXY 'BMRB Entry Tracking System' 18703 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18703 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23373469 _Citation.Full_citation . _Citation.Title 'Reversible phenol oxidation-reduction in the structurally well-defined 2-mercaptophenol-3C protein.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume . _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 . _Citation.Page_last . _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 Cecilia Tommos . . . 18703 1 2 Kathleen Valentine . G. . 18703 1 3 Melissa Martinez-Rivera . C. . 18703 1 4 Li Liang . . . 18703 1 5 Veronica Moorman . R. . 18703 1 stop_ save_ save_reference_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode reference_citation_1 _Citation.Entry_ID 18703 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22675121 _Citation.Full_citation . _Citation.Title 'Reversible voltammograms and a Pourbaix diagram for a protein tyrosine radical' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 109 _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 9739 _Citation.Page_last 9743 _Citation.Year 2012 _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 Bruce Berry . W. . 18703 2 2 Melissa Martinez-Rivera . C. . 18703 2 3 Cecilia Tommos . . . 18703 2 stop_ save_ save_reference_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode reference_citation_2 _Citation.Entry_ID 18703 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22011192 _Citation.Full_citation . _Citation.Title 'Electrochemical and structural properties of a protein system designed to generate tyrosine Pourbaix diagrams.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 133 _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 17786 _Citation.Page_last 17795 _Citation.Year 2011 _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 Melissa Martinez-Rivera . C. . 18703 3 2 Bruce Berry . W. . 18703 3 3 Kathleen Valentine . G. . 18703 3 4 Kristina Westerlund . . . 18703 3 5 Sam Hay . . . 18703 3 6 Cecilia Tommos . . . 18703 3 stop_ save_ save_reference_citation_3 _Citation.Sf_category citations _Citation.Sf_framecode reference_citation_3 _Citation.Entry_ID 18703 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16128591 _Citation.Full_citation . _Citation.Title 'Moving a phenol hydroxyl group from the surface to the interior of a protein: effects on the phenol potential and pKA.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 44 _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 11891 _Citation.Page_last 11902 _Citation.Year 2005 _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 Sam Hay . . . 18703 4 2 Kristina Westerlund . . . 18703 4 3 Cecilia Tommos . . . 18703 4 stop_ save_ save_reference_citation_4 _Citation.Sf_category citations _Citation.Sf_framecode reference_citation_4 _Citation.Entry_ID 18703 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12224922 _Citation.Full_citation . _Citation.Title 'Structure of a de novo designed protein model of radical enzymes' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 124 _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 10952 _Citation.Page_last 10953 _Citation.Year 2002 _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 Qing-Hong Dai . . . 18703 5 2 Cecilia Tommos . . . 18703 5 3 Ernesto Fuentes . J. . 18703 5 4 Margareta Blomberg . R. . 18703 5 5 'P. Leslie' Dutton . . . 18703 5 6 'A. Joshua' Wand . . . 18703 5 stop_ save_ save_reference_citation_5 _Citation.Sf_category citations _Citation.Sf_framecode reference_citation_5 _Citation.Entry_ID 18703 _Citation.ID 6 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10413527 _Citation.Full_citation . _Citation.Title 'De novo proteins as models of radical enzymes' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 38 _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 9495 _Citation.Page_last 9507 _Citation.Year 1999 _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 Cecilia Tommos . . . 18703 6 2 Jack Skalicky . J. . 18703 6 3 Denis Pilloud . L. . 18703 6 4 'A. Joshua' Wand . . . 18703 6 5 'P. Leslie' Dutton . . . 18703 6 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18703 _Assembly.ID 1 _Assembly.Name 2-mercaptophenol-alpha3C _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 2-mercaptophenol-alpha3C 1 $2-mercaptophenol-alpha3C A . yes native no no . . . 18703 1 2 2-MERCAPTOPHENOL 2 $entity_HTS B . yes native no no . . . 18703 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 2-mercaptophenol-alpha3C 1 CYS 34 34 SG . 2 HTS 2 HTS 1 1 S1 . 2-mercaptophenol-alpha3C 34 CYS SG . HTS 1 S1 S1 18703 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_2-mercaptophenol-alpha3C _Entity.Sf_category entity _Entity.Sf_framecode 2-mercaptophenol-alpha3C _Entity.Entry_ID 18703 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 2-mercaptophenol-alpha3C _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 ; GSRVKALEEKVKALEEKVKA LGGGGRIEELKKKCEELKKK IEELGGGGEVKKVEEEVKKL EEEIKKL ; _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 67 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7479.909 _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 19668 . a3Y . . . . . 100.00 67 98.51 98.51 3.71e-27 . . . . 18703 1 2 no PDB 1LQ7 . "De Novo Designed Protein Model Of Radical Enzymes" . . . . . 98.51 67 98.48 98.48 1.82e-26 . . . . 18703 1 3 no PDB 2LXY . "Nmr Structure Of 2-mercaptophenol-alpha3c" . . . . . 100.00 67 100.00 100.00 2.42e-28 . . . . 18703 1 4 no PDB 2MI7 . "Solution Nmr Structure Of Alpha3y" . . . . . 100.00 67 98.51 98.51 3.71e-27 . . . . 18703 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 1 GLY . 18703 1 2 2 SER . 18703 1 3 3 ARG . 18703 1 4 4 VAL . 18703 1 5 5 LYS . 18703 1 6 6 ALA . 18703 1 7 7 LEU . 18703 1 8 8 GLU . 18703 1 9 9 GLU . 18703 1 10 10 LYS . 18703 1 11 11 VAL . 18703 1 12 12 LYS . 18703 1 13 13 ALA . 18703 1 14 14 LEU . 18703 1 15 15 GLU . 18703 1 16 16 GLU . 18703 1 17 17 LYS . 18703 1 18 18 VAL . 18703 1 19 19 LYS . 18703 1 20 20 ALA . 18703 1 21 21 LEU . 18703 1 22 22 GLY . 18703 1 23 23 GLY . 18703 1 24 24 GLY . 18703 1 25 25 GLY . 18703 1 26 26 ARG . 18703 1 27 27 ILE . 18703 1 28 28 GLU . 18703 1 29 29 GLU . 18703 1 30 30 LEU . 18703 1 31 31 LYS . 18703 1 32 32 LYS . 18703 1 33 33 LYS . 18703 1 34 34 CYS . 18703 1 35 35 GLU . 18703 1 36 36 GLU . 18703 1 37 37 LEU . 18703 1 38 38 LYS . 18703 1 39 39 LYS . 18703 1 40 40 LYS . 18703 1 41 41 ILE . 18703 1 42 42 GLU . 18703 1 43 43 GLU . 18703 1 44 44 LEU . 18703 1 45 45 GLY . 18703 1 46 46 GLY . 18703 1 47 47 GLY . 18703 1 48 48 GLY . 18703 1 49 49 GLU . 18703 1 50 50 VAL . 18703 1 51 51 LYS . 18703 1 52 52 LYS . 18703 1 53 53 VAL . 18703 1 54 54 GLU . 18703 1 55 55 GLU . 18703 1 56 56 GLU . 18703 1 57 57 VAL . 18703 1 58 58 LYS . 18703 1 59 59 LYS . 18703 1 60 60 LEU . 18703 1 61 61 GLU . 18703 1 62 62 GLU . 18703 1 63 63 GLU . 18703 1 64 64 ILE . 18703 1 65 65 LYS . 18703 1 66 66 LYS . 18703 1 67 67 LEU . 18703 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 18703 1 . SER 2 2 18703 1 . ARG 3 3 18703 1 . VAL 4 4 18703 1 . LYS 5 5 18703 1 . ALA 6 6 18703 1 . LEU 7 7 18703 1 . GLU 8 8 18703 1 . GLU 9 9 18703 1 . LYS 10 10 18703 1 . VAL 11 11 18703 1 . LYS 12 12 18703 1 . ALA 13 13 18703 1 . LEU 14 14 18703 1 . GLU 15 15 18703 1 . GLU 16 16 18703 1 . LYS 17 17 18703 1 . VAL 18 18 18703 1 . LYS 19 19 18703 1 . ALA 20 20 18703 1 . LEU 21 21 18703 1 . GLY 22 22 18703 1 . GLY 23 23 18703 1 . GLY 24 24 18703 1 . GLY 25 25 18703 1 . ARG 26 26 18703 1 . ILE 27 27 18703 1 . GLU 28 28 18703 1 . GLU 29 29 18703 1 . LEU 30 30 18703 1 . LYS 31 31 18703 1 . LYS 32 32 18703 1 . LYS 33 33 18703 1 . CYS 34 34 18703 1 . GLU 35 35 18703 1 . GLU 36 36 18703 1 . LEU 37 37 18703 1 . LYS 38 38 18703 1 . LYS 39 39 18703 1 . LYS 40 40 18703 1 . ILE 41 41 18703 1 . GLU 42 42 18703 1 . GLU 43 43 18703 1 . LEU 44 44 18703 1 . GLY 45 45 18703 1 . GLY 46 46 18703 1 . GLY 47 47 18703 1 . GLY 48 48 18703 1 . GLU 49 49 18703 1 . VAL 50 50 18703 1 . LYS 51 51 18703 1 . LYS 52 52 18703 1 . VAL 53 53 18703 1 . GLU 54 54 18703 1 . GLU 55 55 18703 1 . GLU 56 56 18703 1 . VAL 57 57 18703 1 . LYS 58 58 18703 1 . LYS 59 59 18703 1 . LEU 60 60 18703 1 . GLU 61 61 18703 1 . GLU 62 62 18703 1 . GLU 63 63 18703 1 . ILE 64 64 18703 1 . LYS 65 65 18703 1 . LYS 66 66 18703 1 . LEU 67 67 18703 1 stop_ save_ save_entity_HTS _Entity.Sf_category entity _Entity.Sf_framecode entity_HTS _Entity.Entry_ID 18703 _Entity.ID 2 _Entity.BMRB_code HTS _Entity.Name 2-MERCAPTOPHENOL _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 HTS _Entity.Nonpolymer_comp_label $chem_comp_HTS _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 126.176 _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 2-MERCAPTOPHENOL BMRB 18703 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 2-MERCAPTOPHENOL BMRB 18703 2 HTS 'Three letter code' 18703 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HTS $chem_comp_HTS 18703 2 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 HTS C1 18703 2 2 1 HTS C2 18703 2 3 1 HTS C3 18703 2 4 1 HTS C4 18703 2 5 1 HTS C5 18703 2 6 1 HTS C6 18703 2 7 1 HTS H3 18703 2 8 1 HTS H4 18703 2 9 1 HTS H5 18703 2 10 1 HTS H6 18703 2 11 1 HTS HO1 18703 2 12 1 HTS HS1 18703 2 13 1 HTS O1 18703 2 14 1 HTS S1 18703 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18703 _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 $2-mercaptophenol-alpha3C . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18703 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 18703 _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 $2-mercaptophenol-alpha3C . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . mPET32 . . . . . . 18703 1 2 2 $entity_HTS . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18703 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HTS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HTS _Chem_comp.Entry_ID 18703 _Chem_comp.ID HTS _Chem_comp.Provenance PDB _Chem_comp.Name 2-MERCAPTOPHENOL _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HTS _Chem_comp.PDB_code HTS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-12-19 _Chem_comp.Modified_date 2012-12-19 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HTS _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H6OS/c7-5-3-1-2-4-6(5)8/h1-4,7-8H _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 2-HYDROXYTHIOPHENOL _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C6 H6 O S' _Chem_comp.Formula_weight 126.176 _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 Corina _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 c1ccc(c(c1)O)S SMILES 'OpenEye OEToolkits' 1.7.6 18703 HTS c1ccc(c(c1)O)S SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 18703 HTS InChI=1S/C6H6OS/c7-5-3-1-2-4-6(5)8/h1-4,7-8H InChI InChI 1.03 18703 HTS Oc1ccccc1S SMILES ACDLabs 12.01 18703 HTS Oc1ccccc1S SMILES CACTVS 3.370 18703 HTS Oc1ccccc1S SMILES_CANONICAL CACTVS 3.370 18703 HTS VMKYTRPNOVFCGZ-UHFFFAOYSA-N InChIKey InChI 1.03 18703 HTS 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 2-sulfanylphenol 'SYSTEMATIC NAME' ACDLabs 12.01 18703 HTS 2-sulfanylphenol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 18703 HTS 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 C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -6.892 . 3.248 . 16.564 . 1.581 -1.057 -0.007 1 . 18703 HTS C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . -6.555 . 1.944 . 16.924 . 0.203 -0.923 -0.023 2 . 18703 HTS C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -5.707 . 1.165 . 16.134 . -0.370 0.347 -0.019 3 . 18703 HTS C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . -5.161 . 1.672 . 14.947 . 0.443 1.471 0.000 4 . 18703 HTS C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -5.519 . 2.976 . 14.587 . 1.818 1.328 0.016 5 . 18703 HTS C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -6.350 . 3.748 . 15.376 . 2.386 0.068 0.012 6 . 18703 HTS O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -7.124 . 1.428 . 18.039 . -0.589 -2.029 -0.042 7 . 18703 HTS S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . -5.258 . -0.443 . 16.652 . -2.123 0.526 -0.039 8 . 18703 HTS H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -7.546 . 3.849 . 17.179 . 2.027 -2.041 -0.005 9 . 18703 HTS H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -4.493 . 1.082 . 14.337 . 0.003 2.457 0.002 10 . 18703 HTS H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -5.135 . 3.391 . 13.667 . 2.451 2.204 0.030 11 . 18703 HTS H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -6.585 . 4.756 . 15.069 . 3.460 -0.039 0.024 12 . 18703 HTS HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . -6.813 . 0.540 . 18.172 . -0.829 -2.356 0.836 13 . 18703 HTS HS1 HS1 HS1 HS1 . H . . N 0 . . . 1 no no . . . . -4.485 . -0.833 . 15.682 . -2.441 0.546 1.268 14 . 18703 HTS 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 . DOUB C6 C1 yes N 1 . 18703 HTS 2 . SING C6 C5 yes N 2 . 18703 HTS 3 . SING C6 H6 no N 3 . 18703 HTS 4 . SING C1 C2 yes N 4 . 18703 HTS 5 . SING C1 O1 no N 5 . 18703 HTS 6 . DOUB C2 C3 yes N 6 . 18703 HTS 7 . SING C2 S1 no N 7 . 18703 HTS 8 . SING C3 C4 yes N 8 . 18703 HTS 9 . SING C3 H3 no N 9 . 18703 HTS 10 . DOUB C4 C5 yes N 10 . 18703 HTS 11 . SING C4 H4 no N 11 . 18703 HTS 12 . SING C5 H5 no N 12 . 18703 HTS 13 . SING O1 HO1 no N 13 . 18703 HTS 14 . SING S1 HS1 no N 14 . 18703 HTS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18703 _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 2-mercaptophenol-alpha3C '[U-100% 13C; U-100% 15N]' . . 1 $2-mercaptophenol-alpha3C . . 0.8 . . mM . . . . 18703 1 2 'sodium acetate' '[U-100% 2H]' . . . . . . 30 . . mM . . . . 18703 1 3 'potassium chloride' 'natural abundance' . . . . . . 30 . . mM . . . . 18703 1 4 DSS 'natural abundance' . . . . . . 0.25 . . mM . . . . 18703 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18703 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18703 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18703 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '99.99% 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 2-mercaptophenol-alpha3C '[U-100% 13C; U-100% 15N]' . . 1 $2-mercaptophenol-alpha3C . . 0.8 . . mM . . . . 18703 2 2 'sodium acetate' '[U-100% 2H]' . . . . . . 30 . . mM . . . . 18703 2 3 'potassium chloride' 'natural abundance' . . . . . . 30 . . mM . . . . 18703 2 4 DSS 'natural abundance' . . . . . . 0.25 . . mM . . . . 18703 2 5 D2O 'natural abundance' . . . . . . 99.99 . . % . . . . 18703 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 18703 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '99.99% 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 2-mercaptophenol-alpha3C '[U-10% 13C; U-100% 15N]' . . 1 $2-mercaptophenol-alpha3C . . 0.8 . . mM . . . . 18703 3 2 'sodium acetate' '[U-100% 2H]' . . . . . . 30 . . mM . . . . 18703 3 3 'potassium chloride' 'natural abundance' . . . . . . 30 . . mM . . . . 18703 3 4 DSS 'natural abundance' . . . . . . 0.25 . . mM . . . . 18703 3 5 D2O 'natural abundance' . . . . . . 99.99 . . % . . . . 18703 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 18703 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '99.99% 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 2-mercaptophenol-alpha3C 'natural abundance' . . 1 $2-mercaptophenol-alpha3C . . 0.8 . . mM . . . . 18703 4 2 'sodium acetate' '[U-100% 2H]' . . . . . . 30 . . mM . . . . 18703 4 3 'potassium chloride' 'natural abundance' . . . . . . 30 . . mM . . . . 18703 4 4 DSS 'natural abundance' . . . . . . 0.25 . . mM . . . . 18703 4 5 D2O 'natural abundance' . . . . . . 99.99 . . % . . . . 18703 4 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 18703 _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' 60 . mM 18703 1 pH 5.5 . pH 18703 1 pressure 1 . atm 18703 1 temperature 303 . K 18703 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18703 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18703 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18703 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 18703 _Software.ID 2 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 18703 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18703 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18703 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18703 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18703 3 'data analysis' 18703 3 'NOE integration' 18703 3 'peak picking' 18703 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18703 _Software.ID 4 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18703 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'secondary structure analysis' 18703 4 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18703 _Software.ID 5 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18703 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18703 5 'structure calculation' 18703 5 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 18703 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18703 _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 . . . 18703 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 18703 _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 . . . . . . . . . . . . . . . . 18703 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18703 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18703 1 4 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18703 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18703 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18703 1 7 '3D H(CC)(CO)NH TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18703 1 8 '3D CC(CO)NH TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18703 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18703 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18703 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18703 1 12 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18703 1 13 '4D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18703 1 14 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18703 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 18703 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18703 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18703 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18703 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 18703 _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' . . . 18703 1 2 '2D 1H-13C HSQC' . . . 18703 1 3 '3D HNCO' . . . 18703 1 5 '3D CBCA(CO)NH' . . . 18703 1 6 '3D HNCACB' . . . 18703 1 7 '3D H(CC)(CO)NH TOCSY' . . . 18703 1 8 '3D CC(CO)NH TOCSY' . . . 18703 1 9 '3D HCCH-TOCSY' . . . 18703 1 12 '2D 1H-1H NOESY' . . . 18703 1 14 '2D 1H-13C HSQC' . . . 18703 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 3 3 ARG H H 1 7.905 0.000 . 1 . . . . 3 ARG H . 18703 1 2 . 1 1 3 3 ARG HA H 1 4.246 0.000 . 1 . . . . 3 ARG HA . 18703 1 3 . 1 1 3 3 ARG HB2 H 1 1.891 0.000 . 2 . . . . 3 ARG HB2 . 18703 1 4 . 1 1 3 3 ARG HB3 H 1 1.937 0.000 . 2 . . . . 3 ARG HB3 . 18703 1 5 . 1 1 3 3 ARG HG2 H 1 1.695 0.000 . 2 . . . . 3 ARG HG2 . 18703 1 6 . 1 1 3 3 ARG HG3 H 1 1.818 0.000 . 2 . . . . 3 ARG HG3 . 18703 1 7 . 1 1 3 3 ARG HD2 H 1 3.204 0.000 . 2 . . . . 3 ARG HD2 . 18703 1 8 . 1 1 3 3 ARG HD3 H 1 3.283 0.000 . 2 . . . . 3 ARG HD3 . 18703 1 9 . 1 1 3 3 ARG C C 13 178.379 0.000 . 1 . . . . 3 ARG C . 18703 1 10 . 1 1 3 3 ARG CA C 13 58.367 0.000 . 1 . . . . 3 ARG CA . 18703 1 11 . 1 1 3 3 ARG CB C 13 30.691 0.000 . 1 . . . . 3 ARG CB . 18703 1 12 . 1 1 3 3 ARG CG C 13 27.102 0.000 . 1 . . . . 3 ARG CG . 18703 1 13 . 1 1 3 3 ARG CD C 13 43.329 0.000 . 1 . . . . 3 ARG CD . 18703 1 14 . 1 1 4 4 VAL H H 1 8.070 0.000 . 1 . . . . 4 VAL H . 18703 1 15 . 1 1 4 4 VAL HA H 1 3.803 0.000 . 1 . . . . 4 VAL HA . 18703 1 16 . 1 1 4 4 VAL HB H 1 2.066 0.000 . 1 . . . . 4 VAL HB . 18703 1 17 . 1 1 4 4 VAL HG11 H 1 0.968 0.000 . 1 . . . . 4 VAL HG1 . 18703 1 18 . 1 1 4 4 VAL HG12 H 1 0.968 0.000 . 1 . . . . 4 VAL HG1 . 18703 1 19 . 1 1 4 4 VAL HG13 H 1 0.968 0.000 . 1 . . . . 4 VAL HG1 . 18703 1 20 . 1 1 4 4 VAL HG21 H 1 0.996 0.000 . 1 . . . . 4 VAL HG2 . 18703 1 21 . 1 1 4 4 VAL HG22 H 1 0.996 0.000 . 1 . . . . 4 VAL HG2 . 18703 1 22 . 1 1 4 4 VAL HG23 H 1 0.996 0.000 . 1 . . . . 4 VAL HG2 . 18703 1 23 . 1 1 4 4 VAL C C 13 176.968 0.000 . 1 . . . . 4 VAL C . 18703 1 24 . 1 1 4 4 VAL CA C 13 65.441 0.000 . 1 . . . . 4 VAL CA . 18703 1 25 . 1 1 4 4 VAL CB C 13 31.710 0.000 . 1 . . . . 4 VAL CB . 18703 1 26 . 1 1 4 4 VAL CG1 C 13 21.785 0.000 . 1 . . . . 4 VAL CG1 . 18703 1 27 . 1 1 4 4 VAL CG2 C 13 22.753 0.000 . 1 . . . . 4 VAL CG2 . 18703 1 28 . 1 1 4 4 VAL N N 15 118.966 0.000 . 1 . . . . 4 VAL N . 18703 1 29 . 1 1 5 5 LYS H H 1 7.798 0.000 . 1 . . . . 5 LYS H . 18703 1 30 . 1 1 5 5 LYS HA H 1 4.154 0.000 . 1 . . . . 5 LYS HA . 18703 1 31 . 1 1 5 5 LYS HB2 H 1 1.881 0.000 . 2 . . . . 5 LYS HB2 . 18703 1 32 . 1 1 5 5 LYS HB3 H 1 1.881 0.000 . 2 . . . . 5 LYS HB3 . 18703 1 33 . 1 1 5 5 LYS HG2 H 1 1.503 0.000 . 2 . . . . 5 LYS HG2 . 18703 1 34 . 1 1 5 5 LYS HG3 H 1 1.503 0.000 . 2 . . . . 5 LYS HG3 . 18703 1 35 . 1 1 5 5 LYS HD2 H 1 1.723 0.000 . 2 . . . . 5 LYS HD2 . 18703 1 36 . 1 1 5 5 LYS HD3 H 1 1.723 0.000 . 2 . . . . 5 LYS HD3 . 18703 1 37 . 1 1 5 5 LYS HE2 H 1 2.976 0.000 . 2 . . . . 5 LYS HE2 . 18703 1 38 . 1 1 5 5 LYS HE3 H 1 2.976 0.000 . 2 . . . . 5 LYS HE3 . 18703 1 39 . 1 1 5 5 LYS C C 13 178.553 0.000 . 1 . . . . 5 LYS C . 18703 1 40 . 1 1 5 5 LYS CA C 13 58.712 0.000 . 1 . . . . 5 LYS CA . 18703 1 41 . 1 1 5 5 LYS CB C 13 31.788 0.000 . 1 . . . . 5 LYS CB . 18703 1 42 . 1 1 5 5 LYS CG C 13 24.160 0.000 . 1 . . . . 5 LYS CG . 18703 1 43 . 1 1 5 5 LYS CD C 13 28.396 0.000 . 1 . . . . 5 LYS CD . 18703 1 44 . 1 1 5 5 LYS N N 15 122.058 0.000 . 1 . . . . 5 LYS N . 18703 1 45 . 1 1 6 6 ALA H H 1 7.928 0.000 . 1 . . . . 6 ALA H . 18703 1 46 . 1 1 6 6 ALA HA H 1 4.198 0.000 . 1 . . . . 6 ALA HA . 18703 1 47 . 1 1 6 6 ALA HB1 H 1 1.481 0.000 . 1 . . . . 6 ALA HB . 18703 1 48 . 1 1 6 6 ALA HB2 H 1 1.481 0.000 . 1 . . . . 6 ALA HB . 18703 1 49 . 1 1 6 6 ALA HB3 H 1 1.481 0.000 . 1 . . . . 6 ALA HB . 18703 1 50 . 1 1 6 6 ALA C C 13 180.974 0.000 . 1 . . . . 6 ALA C . 18703 1 51 . 1 1 6 6 ALA CA C 13 54.850 0.000 . 1 . . . . 6 ALA CA . 18703 1 52 . 1 1 6 6 ALA CB C 13 17.995 0.000 . 1 . . . . 6 ALA CB . 18703 1 53 . 1 1 6 6 ALA N N 15 119.955 0.000 . 1 . . . . 6 ALA N . 18703 1 54 . 1 1 7 7 LEU H H 1 7.594 0.000 . 1 . . . . 7 LEU H . 18703 1 55 . 1 1 7 7 LEU HA H 1 4.124 0.000 . 1 . . . . 7 LEU HA . 18703 1 56 . 1 1 7 7 LEU HB2 H 1 1.498 0.000 . 2 . . . . 7 LEU HB2 . 18703 1 57 . 1 1 7 7 LEU HB3 H 1 2.106 0.000 . 2 . . . . 7 LEU HB3 . 18703 1 58 . 1 1 7 7 LEU HG H 1 1.923 0.000 . 1 . . . . 7 LEU HG . 18703 1 59 . 1 1 7 7 LEU HD11 H 1 0.916 0.000 . 1 . . . . 7 LEU HD1 . 18703 1 60 . 1 1 7 7 LEU HD12 H 1 0.916 0.000 . 1 . . . . 7 LEU HD1 . 18703 1 61 . 1 1 7 7 LEU HD13 H 1 0.916 0.000 . 1 . . . . 7 LEU HD1 . 18703 1 62 . 1 1 7 7 LEU HD21 H 1 0.899 0.000 . 1 . . . . 7 LEU HD2 . 18703 1 63 . 1 1 7 7 LEU HD22 H 1 0.899 0.000 . 1 . . . . 7 LEU HD2 . 18703 1 64 . 1 1 7 7 LEU HD23 H 1 0.899 0.000 . 1 . . . . 7 LEU HD2 . 18703 1 65 . 1 1 7 7 LEU C C 13 178.353 0.000 . 1 . . . . 7 LEU C . 18703 1 66 . 1 1 7 7 LEU CA C 13 57.658 0.000 . 1 . . . . 7 LEU CA . 18703 1 67 . 1 1 7 7 LEU CB C 13 41.971 0.000 . 1 . . . . 7 LEU CB . 18703 1 68 . 1 1 7 7 LEU CG C 13 26.528 0.000 . 1 . . . . 7 LEU CG . 18703 1 69 . 1 1 7 7 LEU CD1 C 13 25.564 0.000 . 1 . . . . 7 LEU CD1 . 18703 1 70 . 1 1 7 7 LEU CD2 C 13 24.239 0.000 . 1 . . . . 7 LEU CD2 . 18703 1 71 . 1 1 7 7 LEU N N 15 119.211 0.000 . 1 . . . . 7 LEU N . 18703 1 72 . 1 1 8 8 GLU H H 1 8.382 0.000 . 1 . . . . 8 GLU H . 18703 1 73 . 1 1 8 8 GLU HA H 1 3.846 0.000 . 1 . . . . 8 GLU HA . 18703 1 74 . 1 1 8 8 GLU HB2 H 1 2.061 0.000 . 2 . . . . 8 GLU HB2 . 18703 1 75 . 1 1 8 8 GLU HB3 H 1 2.358 0.000 . 2 . . . . 8 GLU HB3 . 18703 1 76 . 1 1 8 8 GLU HG2 H 1 2.215 0.000 . 2 . . . . 8 GLU HG2 . 18703 1 77 . 1 1 8 8 GLU HG3 H 1 2.428 0.000 . 2 . . . . 8 GLU HG3 . 18703 1 78 . 1 1 8 8 GLU C C 13 179.546 0.000 . 1 . . . . 8 GLU C . 18703 1 79 . 1 1 8 8 GLU CA C 13 60.006 0.000 . 1 . . . . 8 GLU CA . 18703 1 80 . 1 1 8 8 GLU CB C 13 29.683 0.000 . 1 . . . . 8 GLU CB . 18703 1 81 . 1 1 8 8 GLU CG C 13 37.253 0.000 . 1 . . . . 8 GLU CG . 18703 1 82 . 1 1 8 8 GLU N N 15 120.258 0.000 . 1 . . . . 8 GLU N . 18703 1 83 . 1 1 9 9 GLU H H 1 7.908 0.000 . 1 . . . . 9 GLU H . 18703 1 84 . 1 1 9 9 GLU HA H 1 4.039 0.000 . 1 . . . . 9 GLU HA . 18703 1 85 . 1 1 9 9 GLU HB2 H 1 2.158 0.000 . 2 . . . . 9 GLU HB2 . 18703 1 86 . 1 1 9 9 GLU HB3 H 1 2.158 0.000 . 2 . . . . 9 GLU HB3 . 18703 1 87 . 1 1 9 9 GLU HG2 H 1 2.317 0.000 . 2 . . . . 9 GLU HG2 . 18703 1 88 . 1 1 9 9 GLU HG3 H 1 2.483 0.000 . 2 . . . . 9 GLU HG3 . 18703 1 89 . 1 1 9 9 GLU C C 13 179.635 0.000 . 1 . . . . 9 GLU C . 18703 1 90 . 1 1 9 9 GLU CA C 13 59.235 0.000 . 1 . . . . 9 GLU CA . 18703 1 91 . 1 1 9 9 GLU CB C 13 29.358 0.000 . 1 . . . . 9 GLU CB . 18703 1 92 . 1 1 9 9 GLU CG C 13 36.459 0.000 . 1 . . . . 9 GLU CG . 18703 1 93 . 1 1 9 9 GLU N N 15 118.584 0.000 . 1 . . . . 9 GLU N . 18703 1 94 . 1 1 10 10 LYS H H 1 8.009 0.000 . 1 . . . . 10 LYS H . 18703 1 95 . 1 1 10 10 LYS HA H 1 4.190 0.000 . 1 . . . . 10 LYS HA . 18703 1 96 . 1 1 10 10 LYS HB2 H 1 1.857 0.000 . 2 . . . . 10 LYS HB2 . 18703 1 97 . 1 1 10 10 LYS HB3 H 1 2.074 0.000 . 2 . . . . 10 LYS HB3 . 18703 1 98 . 1 1 10 10 LYS HG2 H 1 1.587 0.000 . 2 . . . . 10 LYS HG2 . 18703 1 99 . 1 1 10 10 LYS HG3 H 1 1.587 0.000 . 2 . . . . 10 LYS HG3 . 18703 1 100 . 1 1 10 10 LYS HD2 H 1 1.733 0.000 . 2 . . . . 10 LYS HD2 . 18703 1 101 . 1 1 10 10 LYS HD3 H 1 1.733 0.000 . 2 . . . . 10 LYS HD3 . 18703 1 102 . 1 1 10 10 LYS HE2 H 1 3.018 0.000 . 2 . . . . 10 LYS HE2 . 18703 1 103 . 1 1 10 10 LYS HE3 H 1 3.018 0.000 . 2 . . . . 10 LYS HE3 . 18703 1 104 . 1 1 10 10 LYS C C 13 179.395 0.000 . 1 . . . . 10 LYS C . 18703 1 105 . 1 1 10 10 LYS CA C 13 59.231 0.000 . 1 . . . . 10 LYS CA . 18703 1 106 . 1 1 10 10 LYS CB C 13 32.211 0.000 . 1 . . . . 10 LYS CB . 18703 1 107 . 1 1 10 10 LYS CG C 13 25.485 0.000 . 1 . . . . 10 LYS CG . 18703 1 108 . 1 1 10 10 LYS CD C 13 28.546 0.000 . 1 . . . . 10 LYS CD . 18703 1 109 . 1 1 10 10 LYS N N 15 120.956 0.000 . 1 . . . . 10 LYS N . 18703 1 110 . 1 1 11 11 VAL H H 1 8.488 0.000 . 1 . . . . 11 VAL H . 18703 1 111 . 1 1 11 11 VAL HA H 1 3.844 0.000 . 1 . . . . 11 VAL HA . 18703 1 112 . 1 1 11 11 VAL HB H 1 2.100 0.000 . 1 . . . . 11 VAL HB . 18703 1 113 . 1 1 11 11 VAL HG11 H 1 1.077 0.000 . 1 . . . . 11 VAL HG1 . 18703 1 114 . 1 1 11 11 VAL HG12 H 1 1.077 0.000 . 1 . . . . 11 VAL HG1 . 18703 1 115 . 1 1 11 11 VAL HG13 H 1 1.077 0.000 . 1 . . . . 11 VAL HG1 . 18703 1 116 . 1 1 11 11 VAL HG21 H 1 1.064 0.000 . 1 . . . . 11 VAL HG2 . 18703 1 117 . 1 1 11 11 VAL HG22 H 1 1.064 0.000 . 1 . . . . 11 VAL HG2 . 18703 1 118 . 1 1 11 11 VAL HG23 H 1 1.064 0.000 . 1 . . . . 11 VAL HG2 . 18703 1 119 . 1 1 11 11 VAL C C 13 177.078 0.000 . 1 . . . . 11 VAL C . 18703 1 120 . 1 1 11 11 VAL CA C 13 66.407 0.000 . 1 . . . . 11 VAL CA . 18703 1 121 . 1 1 11 11 VAL CB C 13 31.252 0.000 . 1 . . . . 11 VAL CB . 18703 1 122 . 1 1 11 11 VAL CG1 C 13 21.735 0.000 . 1 . . . . 11 VAL CG1 . 18703 1 123 . 1 1 11 11 VAL CG2 C 13 24.768 0.000 . 1 . . . . 11 VAL CG2 . 18703 1 124 . 1 1 11 11 VAL N N 15 119.577 0.000 . 1 . . . . 11 VAL N . 18703 1 125 . 1 1 12 12 LYS H H 1 7.944 0.000 . 1 . . . . 12 LYS H . 18703 1 126 . 1 1 12 12 LYS HA H 1 4.189 0.000 . 1 . . . . 12 LYS HA . 18703 1 127 . 1 1 12 12 LYS HB2 H 1 1.919 0.000 . 2 . . . . 12 LYS HB2 . 18703 1 128 . 1 1 12 12 LYS HB3 H 1 1.919 0.000 . 2 . . . . 12 LYS HB3 . 18703 1 129 . 1 1 12 12 LYS HG2 H 1 1.423 0.000 . 2 . . . . 12 LYS HG2 . 18703 1 130 . 1 1 12 12 LYS HG3 H 1 1.423 0.000 . 2 . . . . 12 LYS HG3 . 18703 1 131 . 1 1 12 12 LYS HD2 H 1 1.671 0.000 . 2 . . . . 12 LYS HD2 . 18703 1 132 . 1 1 12 12 LYS HD3 H 1 1.671 0.000 . 2 . . . . 12 LYS HD3 . 18703 1 133 . 1 1 12 12 LYS HE2 H 1 2.932 0.000 . 2 . . . . 12 LYS HE2 . 18703 1 134 . 1 1 12 12 LYS HE3 H 1 2.932 0.000 . 2 . . . . 12 LYS HE3 . 18703 1 135 . 1 1 12 12 LYS C C 13 178.755 0.000 . 1 . . . . 12 LYS C . 18703 1 136 . 1 1 12 12 LYS CA C 13 59.375 0.000 . 1 . . . . 12 LYS CA . 18703 1 137 . 1 1 12 12 LYS CB C 13 31.991 0.000 . 1 . . . . 12 LYS CB . 18703 1 138 . 1 1 12 12 LYS CG C 13 25.390 0.000 . 1 . . . . 12 LYS CG . 18703 1 139 . 1 1 12 12 LYS CE C 13 41.952 0.000 . 1 . . . . 12 LYS CE . 18703 1 140 . 1 1 12 12 LYS N N 15 122.864 0.000 . 1 . . . . 12 LYS N . 18703 1 141 . 1 1 13 13 ALA H H 1 7.563 0.000 . 1 . . . . 13 ALA H . 18703 1 142 . 1 1 13 13 ALA HA H 1 4.209 0.000 . 1 . . . . 13 ALA HA . 18703 1 143 . 1 1 13 13 ALA HB1 H 1 1.527 0.000 . 1 . . . . 13 ALA HB . 18703 1 144 . 1 1 13 13 ALA HB2 H 1 1.527 0.000 . 1 . . . . 13 ALA HB . 18703 1 145 . 1 1 13 13 ALA HB3 H 1 1.527 0.000 . 1 . . . . 13 ALA HB . 18703 1 146 . 1 1 13 13 ALA C C 13 181.060 0.000 . 1 . . . . 13 ALA C . 18703 1 147 . 1 1 13 13 ALA CA C 13 54.710 0.000 . 1 . . . . 13 ALA CA . 18703 1 148 . 1 1 13 13 ALA CB C 13 17.861 0.000 . 1 . . . . 13 ALA CB . 18703 1 149 . 1 1 13 13 ALA N N 15 121.202 0.000 . 1 . . . . 13 ALA N . 18703 1 150 . 1 1 14 14 LEU H H 1 8.087 0.000 . 1 . . . . 14 LEU H . 18703 1 151 . 1 1 14 14 LEU HA H 1 4.072 0.000 . 1 . . . . 14 LEU HA . 18703 1 152 . 1 1 14 14 LEU HB2 H 1 1.446 0.000 . 2 . . . . 14 LEU HB2 . 18703 1 153 . 1 1 14 14 LEU HB3 H 1 2.107 0.000 . 2 . . . . 14 LEU HB3 . 18703 1 154 . 1 1 14 14 LEU HG H 1 1.919 0.000 . 1 . . . . 14 LEU HG . 18703 1 155 . 1 1 14 14 LEU HD11 H 1 0.913 0.000 . 1 . . . . 14 LEU HD1 . 18703 1 156 . 1 1 14 14 LEU HD12 H 1 0.913 0.000 . 1 . . . . 14 LEU HD1 . 18703 1 157 . 1 1 14 14 LEU HD13 H 1 0.913 0.000 . 1 . . . . 14 LEU HD1 . 18703 1 158 . 1 1 14 14 LEU HD21 H 1 0.895 0.000 . 1 . . . . 14 LEU HD2 . 18703 1 159 . 1 1 14 14 LEU HD22 H 1 0.895 0.000 . 1 . . . . 14 LEU HD2 . 18703 1 160 . 1 1 14 14 LEU HD23 H 1 0.895 0.000 . 1 . . . . 14 LEU HD2 . 18703 1 161 . 1 1 14 14 LEU C C 13 177.862 0.000 . 1 . . . . 14 LEU C . 18703 1 162 . 1 1 14 14 LEU CA C 13 57.864 0.000 . 1 . . . . 14 LEU CA . 18703 1 163 . 1 1 14 14 LEU CB C 13 41.539 0.000 . 1 . . . . 14 LEU CB . 18703 1 164 . 1 1 14 14 LEU CG C 13 26.726 0.000 . 1 . . . . 14 LEU CG . 18703 1 165 . 1 1 14 14 LEU CD1 C 13 25.765 0.000 . 1 . . . . 14 LEU CD1 . 18703 1 166 . 1 1 14 14 LEU CD2 C 13 23.505 0.000 . 1 . . . . 14 LEU CD2 . 18703 1 167 . 1 1 14 14 LEU N N 15 120.014 0.000 . 1 . . . . 14 LEU N . 18703 1 168 . 1 1 15 15 GLU H H 1 8.542 0.000 . 1 . . . . 15 GLU H . 18703 1 169 . 1 1 15 15 GLU HA H 1 3.692 0.000 . 1 . . . . 15 GLU HA . 18703 1 170 . 1 1 15 15 GLU HB2 H 1 1.891 0.000 . 2 . . . . 15 GLU HB2 . 18703 1 171 . 1 1 15 15 GLU HB3 H 1 2.034 0.000 . 2 . . . . 15 GLU HB3 . 18703 1 172 . 1 1 15 15 GLU HG2 H 1 0.804 0.000 . 2 . . . . 15 GLU HG2 . 18703 1 173 . 1 1 15 15 GLU HG3 H 1 1.448 0.000 . 2 . . . . 15 GLU HG3 . 18703 1 174 . 1 1 15 15 GLU C C 13 177.819 0.000 . 1 . . . . 15 GLU C . 18703 1 175 . 1 1 15 15 GLU CA C 13 59.239 0.000 . 1 . . . . 15 GLU CA . 18703 1 176 . 1 1 15 15 GLU CB C 13 28.865 0.000 . 1 . . . . 15 GLU CB . 18703 1 177 . 1 1 15 15 GLU CG C 13 34.225 0.000 . 1 . . . . 15 GLU CG . 18703 1 178 . 1 1 15 15 GLU N N 15 121.644 0.000 . 1 . . . . 15 GLU N . 18703 1 179 . 1 1 16 16 GLU H H 1 7.492 0.000 . 1 . . . . 16 GLU H . 18703 1 180 . 1 1 16 16 GLU HA H 1 3.955 0.000 . 1 . . . . 16 GLU HA . 18703 1 181 . 1 1 16 16 GLU HB2 H 1 2.065 0.000 . 2 . . . . 16 GLU HB2 . 18703 1 182 . 1 1 16 16 GLU HB3 H 1 2.065 0.000 . 2 . . . . 16 GLU HB3 . 18703 1 183 . 1 1 16 16 GLU HG2 H 1 2.255 0.000 . 2 . . . . 16 GLU HG2 . 18703 1 184 . 1 1 16 16 GLU HG3 H 1 2.374 0.000 . 2 . . . . 16 GLU HG3 . 18703 1 185 . 1 1 16 16 GLU C C 13 179.159 0.000 . 1 . . . . 16 GLU C . 18703 1 186 . 1 1 16 16 GLU CA C 13 59.324 0.000 . 1 . . . . 16 GLU CA . 18703 1 187 . 1 1 16 16 GLU CB C 13 29.060 0.000 . 1 . . . . 16 GLU CB . 18703 1 188 . 1 1 16 16 GLU CG C 13 36.119 0.000 . 1 . . . . 16 GLU CG . 18703 1 189 . 1 1 16 16 GLU N N 15 116.016 0.000 . 1 . . . . 16 GLU N . 18703 1 190 . 1 1 17 17 LYS H H 1 7.720 0.000 . 1 . . . . 17 LYS H . 18703 1 191 . 1 1 17 17 LYS HA H 1 4.117 0.000 . 1 . . . . 17 LYS HA . 18703 1 192 . 1 1 17 17 LYS HB2 H 1 1.912 0.000 . 2 . . . . 17 LYS HB2 . 18703 1 193 . 1 1 17 17 LYS HB3 H 1 2.041 0.000 . 2 . . . . 17 LYS HB3 . 18703 1 194 . 1 1 17 17 LYS HG2 H 1 1.462 0.000 . 2 . . . . 17 LYS HG2 . 18703 1 195 . 1 1 17 17 LYS HG3 H 1 1.577 0.000 . 2 . . . . 17 LYS HG3 . 18703 1 196 . 1 1 17 17 LYS HD2 H 1 1.674 0.000 . 2 . . . . 17 LYS HD2 . 18703 1 197 . 1 1 17 17 LYS HD3 H 1 1.674 0.000 . 2 . . . . 17 LYS HD3 . 18703 1 198 . 1 1 17 17 LYS HE2 H 1 2.943 0.000 . 2 . . . . 17 LYS HE2 . 18703 1 199 . 1 1 17 17 LYS HE3 H 1 2.943 0.000 . 2 . . . . 17 LYS HE3 . 18703 1 200 . 1 1 17 17 LYS C C 13 178.976 0.000 . 1 . . . . 17 LYS C . 18703 1 201 . 1 1 17 17 LYS CA C 13 58.837 0.000 . 1 . . . . 17 LYS CA . 18703 1 202 . 1 1 17 17 LYS CB C 13 32.538 0.000 . 1 . . . . 17 LYS CB . 18703 1 203 . 1 1 17 17 LYS CG C 13 25.037 0.000 . 1 . . . . 17 LYS CG . 18703 1 204 . 1 1 17 17 LYS CD C 13 28.952 0.000 . 1 . . . . 17 LYS CD . 18703 1 205 . 1 1 17 17 LYS CE C 13 42.217 0.000 . 1 . . . . 17 LYS CE . 18703 1 206 . 1 1 17 17 LYS N N 15 118.546 0.000 . 1 . . . . 17 LYS N . 18703 1 207 . 1 1 18 18 VAL H H 1 8.754 0.000 . 1 . . . . 18 VAL H . 18703 1 208 . 1 1 18 18 VAL HA H 1 3.711 0.000 . 1 . . . . 18 VAL HA . 18703 1 209 . 1 1 18 18 VAL HB H 1 2.426 0.000 . 1 . . . . 18 VAL HB . 18703 1 210 . 1 1 18 18 VAL HG11 H 1 1.069 0.000 . 1 . . . . 18 VAL HG1 . 18703 1 211 . 1 1 18 18 VAL HG12 H 1 1.069 0.000 . 1 . . . . 18 VAL HG1 . 18703 1 212 . 1 1 18 18 VAL HG13 H 1 1.069 0.000 . 1 . . . . 18 VAL HG1 . 18703 1 213 . 1 1 18 18 VAL HG21 H 1 1.144 0.000 . 1 . . . . 18 VAL HG2 . 18703 1 214 . 1 1 18 18 VAL HG22 H 1 1.144 0.000 . 1 . . . . 18 VAL HG2 . 18703 1 215 . 1 1 18 18 VAL HG23 H 1 1.144 0.000 . 1 . . . . 18 VAL HG2 . 18703 1 216 . 1 1 18 18 VAL C C 13 178.765 0.000 . 1 . . . . 18 VAL C . 18703 1 217 . 1 1 18 18 VAL CA C 13 66.237 0.000 . 1 . . . . 18 VAL CA . 18703 1 218 . 1 1 18 18 VAL CB C 13 31.682 0.000 . 1 . . . . 18 VAL CB . 18703 1 219 . 1 1 18 18 VAL CG1 C 13 22.682 0.000 . 1 . . . . 18 VAL CG1 . 18703 1 220 . 1 1 18 18 VAL CG2 C 13 23.869 0.000 . 1 . . . . 18 VAL CG2 . 18703 1 221 . 1 1 18 18 VAL N N 15 118.376 0.000 . 1 . . . . 18 VAL N . 18703 1 222 . 1 1 19 19 LYS H H 1 8.299 0.000 . 1 . . . . 19 LYS H . 18703 1 223 . 1 1 19 19 LYS HA H 1 4.078 0.000 . 1 . . . . 19 LYS HA . 18703 1 224 . 1 1 19 19 LYS HB2 H 1 1.834 0.000 . 2 . . . . 19 LYS HB2 . 18703 1 225 . 1 1 19 19 LYS HB3 H 1 2.046 0.000 . 2 . . . . 19 LYS HB3 . 18703 1 226 . 1 1 19 19 LYS HG2 H 1 1.468 0.000 . 2 . . . . 19 LYS HG2 . 18703 1 227 . 1 1 19 19 LYS HG3 H 1 1.650 0.000 . 2 . . . . 19 LYS HG3 . 18703 1 228 . 1 1 19 19 LYS HD2 H 1 1.542 0.000 . 2 . . . . 19 LYS HD2 . 18703 1 229 . 1 1 19 19 LYS HD3 H 1 1.542 0.000 . 2 . . . . 19 LYS HD3 . 18703 1 230 . 1 1 19 19 LYS HE2 H 1 2.715 0.000 . 2 . . . . 19 LYS HE2 . 18703 1 231 . 1 1 19 19 LYS HE3 H 1 2.715 0.000 . 2 . . . . 19 LYS HE3 . 18703 1 232 . 1 1 19 19 LYS C C 13 178.049 0.000 . 1 . . . . 19 LYS C . 18703 1 233 . 1 1 19 19 LYS CA C 13 59.731 0.000 . 1 . . . . 19 LYS CA . 18703 1 234 . 1 1 19 19 LYS CB C 13 32.523 0.000 . 1 . . . . 19 LYS CB . 18703 1 235 . 1 1 19 19 LYS CG C 13 26.508 0.000 . 1 . . . . 19 LYS CG . 18703 1 236 . 1 1 19 19 LYS CD C 13 29.554 0.000 . 1 . . . . 19 LYS CD . 18703 1 237 . 1 1 19 19 LYS CE C 13 41.581 0.000 . 1 . . . . 19 LYS CE . 18703 1 238 . 1 1 19 19 LYS N N 15 118.817 0.000 . 1 . . . . 19 LYS N . 18703 1 239 . 1 1 20 20 ALA H H 1 7.425 0.000 . 1 . . . . 20 ALA H . 18703 1 240 . 1 1 20 20 ALA HA H 1 4.347 0.000 . 1 . . . . 20 ALA HA . 18703 1 241 . 1 1 20 20 ALA HB1 H 1 1.519 0.000 . 1 . . . . 20 ALA HB . 18703 1 242 . 1 1 20 20 ALA HB2 H 1 1.519 0.000 . 1 . . . . 20 ALA HB . 18703 1 243 . 1 1 20 20 ALA HB3 H 1 1.519 0.000 . 1 . . . . 20 ALA HB . 18703 1 244 . 1 1 20 20 ALA C C 13 178.532 0.000 . 1 . . . . 20 ALA C . 18703 1 245 . 1 1 20 20 ALA CA C 13 52.853 0.000 . 1 . . . . 20 ALA CA . 18703 1 246 . 1 1 20 20 ALA CB C 13 18.832 0.000 . 1 . . . . 20 ALA CB . 18703 1 247 . 1 1 20 20 ALA N N 15 119.656 0.000 . 1 . . . . 20 ALA N . 18703 1 248 . 1 1 21 21 LEU H H 1 7.508 0.000 . 1 . . . . 21 LEU H . 18703 1 249 . 1 1 21 21 LEU HA H 1 4.297 0.000 . 1 . . . . 21 LEU HA . 18703 1 250 . 1 1 21 21 LEU HB2 H 1 1.612 0.000 . 2 . . . . 21 LEU HB2 . 18703 1 251 . 1 1 21 21 LEU HB3 H 1 2.036 0.000 . 2 . . . . 21 LEU HB3 . 18703 1 252 . 1 1 21 21 LEU HG H 1 2.065 0.000 . 1 . . . . 21 LEU HG . 18703 1 253 . 1 1 21 21 LEU HD11 H 1 0.939 0.000 . 1 . . . . 21 LEU HD1 . 18703 1 254 . 1 1 21 21 LEU HD12 H 1 0.939 0.000 . 1 . . . . 21 LEU HD1 . 18703 1 255 . 1 1 21 21 LEU HD13 H 1 0.939 0.000 . 1 . . . . 21 LEU HD1 . 18703 1 256 . 1 1 21 21 LEU HD21 H 1 0.905 0.000 . 1 . . . . 21 LEU HD2 . 18703 1 257 . 1 1 21 21 LEU HD22 H 1 0.905 0.000 . 1 . . . . 21 LEU HD2 . 18703 1 258 . 1 1 21 21 LEU HD23 H 1 0.905 0.000 . 1 . . . . 21 LEU HD2 . 18703 1 259 . 1 1 21 21 LEU C C 13 177.784 0.000 . 1 . . . . 21 LEU C . 18703 1 260 . 1 1 21 21 LEU CA C 13 55.750 0.000 . 1 . . . . 21 LEU CA . 18703 1 261 . 1 1 21 21 LEU CB C 13 42.898 0.000 . 1 . . . . 21 LEU CB . 18703 1 262 . 1 1 21 21 LEU CG C 13 26.349 0.000 . 1 . . . . 21 LEU CG . 18703 1 263 . 1 1 21 21 LEU CD1 C 13 26.485 0.000 . 1 . . . . 21 LEU CD1 . 18703 1 264 . 1 1 21 21 LEU CD2 C 13 22.564 0.000 . 1 . . . . 21 LEU CD2 . 18703 1 265 . 1 1 21 21 LEU N N 15 118.594 0.000 . 1 . . . . 21 LEU N . 18703 1 266 . 1 1 22 22 GLY H H 1 7.814 0.000 . 1 . . . . 22 GLY H . 18703 1 267 . 1 1 22 22 GLY HA2 H 1 3.892 0.000 . 2 . . . . 22 GLY HA2 . 18703 1 268 . 1 1 22 22 GLY HA3 H 1 4.144 0.000 . 2 . . . . 22 GLY HA3 . 18703 1 269 . 1 1 22 22 GLY C C 13 173.605 0.000 . 1 . . . . 22 GLY C . 18703 1 270 . 1 1 22 22 GLY CA C 13 45.330 0.000 . 1 . . . . 22 GLY CA . 18703 1 271 . 1 1 22 22 GLY N N 15 106.650 0.000 . 1 . . . . 22 GLY N . 18703 1 272 . 1 1 23 23 GLY H H 1 8.139 0.000 . 1 . . . . 23 GLY H . 18703 1 273 . 1 1 23 23 GLY HA2 H 1 3.964 0.000 . 2 . . . . 23 GLY HA2 . 18703 1 274 . 1 1 23 23 GLY HA3 H 1 4.175 0.000 . 2 . . . . 23 GLY HA3 . 18703 1 275 . 1 1 23 23 GLY C C 13 174.061 0.000 . 1 . . . . 23 GLY C . 18703 1 276 . 1 1 23 23 GLY CA C 13 44.772 0.000 . 1 . . . . 23 GLY CA . 18703 1 277 . 1 1 23 23 GLY N N 15 108.011 0.000 . 1 . . . . 23 GLY N . 18703 1 278 . 1 1 24 24 GLY H H 1 8.497 0.000 . 1 . . . . 24 GLY H . 18703 1 279 . 1 1 24 24 GLY HA2 H 1 3.948 0.000 . 2 . . . . 24 GLY HA2 . 18703 1 280 . 1 1 24 24 GLY HA3 H 1 4.342 0.000 . 2 . . . . 24 GLY HA3 . 18703 1 281 . 1 1 24 24 GLY C C 13 175.046 0.000 . 1 . . . . 24 GLY C . 18703 1 282 . 1 1 24 24 GLY CA C 13 44.422 0.000 . 1 . . . . 24 GLY CA . 18703 1 283 . 1 1 24 24 GLY N N 15 107.826 0.000 . 1 . . . . 24 GLY N . 18703 1 284 . 1 1 25 25 GLY H H 1 8.616 0.000 . 1 . . . . 25 GLY H . 18703 1 285 . 1 1 25 25 GLY HA2 H 1 3.853 0.000 . 2 . . . . 25 GLY HA2 . 18703 1 286 . 1 1 25 25 GLY HA3 H 1 4.008 0.000 . 2 . . . . 25 GLY HA3 . 18703 1 287 . 1 1 25 25 GLY C C 13 176.272 0.000 . 1 . . . . 25 GLY C . 18703 1 288 . 1 1 25 25 GLY CA C 13 47.101 0.000 . 1 . . . . 25 GLY CA . 18703 1 289 . 1 1 25 25 GLY N N 15 108.830 0.000 . 1 . . . . 25 GLY N . 18703 1 290 . 1 1 26 26 ARG H H 1 8.770 0.000 . 1 . . . . 26 ARG H . 18703 1 291 . 1 1 26 26 ARG HA H 1 4.283 0.000 . 1 . . . . 26 ARG HA . 18703 1 292 . 1 1 26 26 ARG HB2 H 1 1.913 0.000 . 2 . . . . 26 ARG HB2 . 18703 1 293 . 1 1 26 26 ARG HB3 H 1 1.913 0.000 . 2 . . . . 26 ARG HB3 . 18703 1 294 . 1 1 26 26 ARG HG2 H 1 1.701 0.000 . 2 . . . . 26 ARG HG2 . 18703 1 295 . 1 1 26 26 ARG HG3 H 1 1.826 0.000 . 2 . . . . 26 ARG HG3 . 18703 1 296 . 1 1 26 26 ARG HD2 H 1 3.187 0.000 . 2 . . . . 26 ARG HD2 . 18703 1 297 . 1 1 26 26 ARG HD3 H 1 3.314 0.000 . 2 . . . . 26 ARG HD3 . 18703 1 298 . 1 1 26 26 ARG C C 13 177.848 0.000 . 1 . . . . 26 ARG C . 18703 1 299 . 1 1 26 26 ARG CA C 13 57.663 0.000 . 1 . . . . 26 ARG CA . 18703 1 300 . 1 1 26 26 ARG CB C 13 29.811 0.000 . 1 . . . . 26 ARG CB . 18703 1 301 . 1 1 26 26 ARG CG C 13 27.045 0.000 . 1 . . . . 26 ARG CG . 18703 1 302 . 1 1 26 26 ARG CD C 13 43.136 0.000 . 1 . . . . 26 ARG CD . 18703 1 303 . 1 1 26 26 ARG N N 15 123.109 0.000 . 1 . . . . 26 ARG N . 18703 1 304 . 1 1 27 27 ILE H H 1 7.708 0.000 . 1 . . . . 27 ILE H . 18703 1 305 . 1 1 27 27 ILE HA H 1 3.787 0.000 . 1 . . . . 27 ILE HA . 18703 1 306 . 1 1 27 27 ILE HB H 1 2.012 0.000 . 1 . . . . 27 ILE HB . 18703 1 307 . 1 1 27 27 ILE HG12 H 1 1.353 0.000 . 2 . . . . 27 ILE HG12 . 18703 1 308 . 1 1 27 27 ILE HG13 H 1 1.459 0.000 . 2 . . . . 27 ILE HG13 . 18703 1 309 . 1 1 27 27 ILE HG21 H 1 0.955 0.000 . 1 . . . . 27 ILE HG2 . 18703 1 310 . 1 1 27 27 ILE HG22 H 1 0.955 0.000 . 1 . . . . 27 ILE HG2 . 18703 1 311 . 1 1 27 27 ILE HG23 H 1 0.955 0.000 . 1 . . . . 27 ILE HG2 . 18703 1 312 . 1 1 27 27 ILE HD11 H 1 0.851 0.000 . 1 . . . . 27 ILE HD1 . 18703 1 313 . 1 1 27 27 ILE HD12 H 1 0.851 0.000 . 1 . . . . 27 ILE HD1 . 18703 1 314 . 1 1 27 27 ILE HD13 H 1 0.851 0.000 . 1 . . . . 27 ILE HD1 . 18703 1 315 . 1 1 27 27 ILE C C 13 177.473 0.000 . 1 . . . . 27 ILE C . 18703 1 316 . 1 1 27 27 ILE CA C 13 63.036 0.000 . 1 . . . . 27 ILE CA . 18703 1 317 . 1 1 27 27 ILE CB C 13 36.664 0.000 . 1 . . . . 27 ILE CB . 18703 1 318 . 1 1 27 27 ILE CG1 C 13 28.644 0.000 . 1 . . . . 27 ILE CG1 . 18703 1 319 . 1 1 27 27 ILE CG2 C 13 18.762 0.000 . 1 . . . . 27 ILE CG2 . 18703 1 320 . 1 1 27 27 ILE CD1 C 13 12.676 0.000 . 1 . . . . 27 ILE CD1 . 18703 1 321 . 1 1 27 27 ILE N N 15 118.104 0.000 . 1 . . . . 27 ILE N . 18703 1 322 . 1 1 28 28 GLU H H 1 7.872 0.000 . 1 . . . . 28 GLU H . 18703 1 323 . 1 1 28 28 GLU HA H 1 3.954 0.000 . 1 . . . . 28 GLU HA . 18703 1 324 . 1 1 28 28 GLU HB2 H 1 2.160 0.000 . 2 . . . . 28 GLU HB2 . 18703 1 325 . 1 1 28 28 GLU HB3 H 1 2.160 0.000 . 2 . . . . 28 GLU HB3 . 18703 1 326 . 1 1 28 28 GLU HG2 H 1 2.415 0.000 . 2 . . . . 28 GLU HG2 . 18703 1 327 . 1 1 28 28 GLU HG3 H 1 2.415 0.000 . 2 . . . . 28 GLU HG3 . 18703 1 328 . 1 1 28 28 GLU C C 13 179.514 0.000 . 1 . . . . 28 GLU C . 18703 1 329 . 1 1 28 28 GLU CA C 13 59.450 0.000 . 1 . . . . 28 GLU CA . 18703 1 330 . 1 1 28 28 GLU CB C 13 29.600 0.000 . 1 . . . . 28 GLU CB . 18703 1 331 . 1 1 28 28 GLU CG C 13 36.448 0.000 . 1 . . . . 28 GLU CG . 18703 1 332 . 1 1 28 28 GLU N N 15 119.934 0.000 . 1 . . . . 28 GLU N . 18703 1 333 . 1 1 29 29 GLU H H 1 8.166 0.000 . 1 . . . . 29 GLU H . 18703 1 334 . 1 1 29 29 GLU HA H 1 4.028 0.000 . 1 . . . . 29 GLU HA . 18703 1 335 . 1 1 29 29 GLU HB2 H 1 2.182 0.000 . 2 . . . . 29 GLU HB2 . 18703 1 336 . 1 1 29 29 GLU HB3 H 1 2.182 0.000 . 2 . . . . 29 GLU HB3 . 18703 1 337 . 1 1 29 29 GLU HG2 H 1 2.450 0.000 . 2 . . . . 29 GLU HG2 . 18703 1 338 . 1 1 29 29 GLU HG3 H 1 2.450 0.000 . 2 . . . . 29 GLU HG3 . 18703 1 339 . 1 1 29 29 GLU C C 13 179.182 0.000 . 1 . . . . 29 GLU C . 18703 1 340 . 1 1 29 29 GLU CA C 13 59.173 0.000 . 1 . . . . 29 GLU CA . 18703 1 341 . 1 1 29 29 GLU CB C 13 29.503 0.000 . 1 . . . . 29 GLU CB . 18703 1 342 . 1 1 29 29 GLU CG C 13 36.320 0.000 . 1 . . . . 29 GLU CG . 18703 1 343 . 1 1 29 29 GLU N N 15 118.134 0.000 . 1 . . . . 29 GLU N . 18703 1 344 . 1 1 30 30 LEU H H 1 7.695 0.000 . 1 . . . . 30 LEU H . 18703 1 345 . 1 1 30 30 LEU HA H 1 4.028 0.000 . 1 . . . . 30 LEU HA . 18703 1 346 . 1 1 30 30 LEU HB2 H 1 1.328 0.000 . 2 . . . . 30 LEU HB2 . 18703 1 347 . 1 1 30 30 LEU HB3 H 1 2.022 0.000 . 2 . . . . 30 LEU HB3 . 18703 1 348 . 1 1 30 30 LEU HG H 1 1.882 0.000 . 1 . . . . 30 LEU HG . 18703 1 349 . 1 1 30 30 LEU HD11 H 1 0.867 0.000 . 1 . . . . 30 LEU HD1 . 18703 1 350 . 1 1 30 30 LEU HD12 H 1 0.867 0.000 . 1 . . . . 30 LEU HD1 . 18703 1 351 . 1 1 30 30 LEU HD13 H 1 0.867 0.000 . 1 . . . . 30 LEU HD1 . 18703 1 352 . 1 1 30 30 LEU HD21 H 1 0.801 0.000 . 1 . . . . 30 LEU HD2 . 18703 1 353 . 1 1 30 30 LEU HD22 H 1 0.801 0.000 . 1 . . . . 30 LEU HD2 . 18703 1 354 . 1 1 30 30 LEU HD23 H 1 0.801 0.000 . 1 . . . . 30 LEU HD2 . 18703 1 355 . 1 1 30 30 LEU C C 13 178.796 0.000 . 1 . . . . 30 LEU C . 18703 1 356 . 1 1 30 30 LEU CA C 13 57.654 0.000 . 1 . . . . 30 LEU CA . 18703 1 357 . 1 1 30 30 LEU CB C 13 41.629 0.000 . 1 . . . . 30 LEU CB . 18703 1 358 . 1 1 30 30 LEU CG C 13 26.685 0.000 . 1 . . . . 30 LEU CG . 18703 1 359 . 1 1 30 30 LEU CD1 C 13 26.330 0.000 . 1 . . . . 30 LEU CD1 . 18703 1 360 . 1 1 30 30 LEU CD2 C 13 22.980 0.000 . 1 . . . . 30 LEU CD2 . 18703 1 361 . 1 1 30 30 LEU N N 15 120.242 0.000 . 1 . . . . 30 LEU N . 18703 1 362 . 1 1 31 31 LYS H H 1 8.561 0.000 . 1 . . . . 31 LYS H . 18703 1 363 . 1 1 31 31 LYS HA H 1 3.532 0.000 . 1 . . . . 31 LYS HA . 18703 1 364 . 1 1 31 31 LYS HB2 H 1 1.645 0.000 . 2 . . . . 31 LYS HB2 . 18703 1 365 . 1 1 31 31 LYS HB3 H 1 1.773 0.000 . 2 . . . . 31 LYS HB3 . 18703 1 366 . 1 1 31 31 LYS HG2 H 1 0.929 0.000 . 2 . . . . 31 LYS HG2 . 18703 1 367 . 1 1 31 31 LYS HG3 H 1 0.929 0.000 . 2 . . . . 31 LYS HG3 . 18703 1 368 . 1 1 31 31 LYS HD2 H 1 1.562 0.000 . 1 . . . . 31 LYS HD2 . 18703 1 369 . 1 1 31 31 LYS HD3 H 1 1.562 0.000 . 2 . . . . 31 LYS HD3 . 18703 1 370 . 1 1 31 31 LYS HE2 H 1 2.803 0.000 . 2 . . . . 31 LYS HE2 . 18703 1 371 . 1 1 31 31 LYS HE3 H 1 2.803 0.000 . 2 . . . . 31 LYS HE3 . 18703 1 372 . 1 1 31 31 LYS C C 13 178.919 0.000 . 1 . . . . 31 LYS C . 18703 1 373 . 1 1 31 31 LYS CA C 13 60.240 0.000 . 1 . . . . 31 LYS CA . 18703 1 374 . 1 1 31 31 LYS CB C 13 32.015 0.000 . 1 . . . . 31 LYS CB . 18703 1 375 . 1 1 31 31 LYS CG C 13 24.759 0.000 . 1 . . . . 31 LYS CG . 18703 1 376 . 1 1 31 31 LYS CD C 13 29.610 0.000 . 1 . . . . 31 LYS CD . 18703 1 377 . 1 1 31 31 LYS CE C 13 41.754 0.000 . 1 . . . . 31 LYS CE . 18703 1 378 . 1 1 31 31 LYS N N 15 120.506 0.000 . 1 . . . . 31 LYS N . 18703 1 379 . 1 1 32 32 LYS H H 1 7.699 0.000 . 1 . . . . 32 LYS H . 18703 1 380 . 1 1 32 32 LYS HB2 H 1 1.878 0.000 . 2 . . . . 32 LYS HB2 . 18703 1 381 . 1 1 32 32 LYS HB3 H 1 1.878 0.000 . 2 . . . . 32 LYS HB3 . 18703 1 382 . 1 1 32 32 LYS HG3 H 1 1.412 0.000 . 2 . . . . 32 LYS HG3 . 18703 1 383 . 1 1 32 32 LYS HD2 H 1 1.679 0.000 . 2 . . . . 32 LYS HD2 . 18703 1 384 . 1 1 32 32 LYS HD3 H 1 1.679 0.000 . 2 . . . . 32 LYS HD3 . 18703 1 385 . 1 1 32 32 LYS HE2 H 1 2.759 0.000 . 2 . . . . 32 LYS HE2 . 18703 1 386 . 1 1 32 32 LYS HE3 H 1 2.759 0.000 . 2 . . . . 32 LYS HE3 . 18703 1 387 . 1 1 32 32 LYS C C 13 179.392 0.000 . 1 . . . . 32 LYS C . 18703 1 388 . 1 1 32 32 LYS CA C 13 59.356 0.000 . 1 . . . . 32 LYS CA . 18703 1 389 . 1 1 32 32 LYS CB C 13 32.117 0.000 . 1 . . . . 32 LYS CB . 18703 1 390 . 1 1 32 32 LYS CG C 13 24.618 0.000 . 1 . . . . 32 LYS CG . 18703 1 391 . 1 1 32 32 LYS CD C 13 29.111 0.000 . 1 . . . . 32 LYS CD . 18703 1 392 . 1 1 32 32 LYS CE C 13 43.754 0.000 . 1 . . . . 32 LYS CE . 18703 1 393 . 1 1 32 32 LYS N N 15 118.566 0.000 . 1 . . . . 32 LYS N . 18703 1 394 . 1 1 33 33 LYS H H 1 7.752 0.000 . 1 . . . . 33 LYS H . 18703 1 395 . 1 1 33 33 LYS HA H 1 4.117 0.000 . 1 . . . . 33 LYS HA . 18703 1 396 . 1 1 33 33 LYS HB2 H 1 1.919 0.000 . 2 . . . . 33 LYS HB2 . 18703 1 397 . 1 1 33 33 LYS HB3 H 1 1.919 0.000 . 2 . . . . 33 LYS HB3 . 18703 1 398 . 1 1 33 33 LYS HG2 H 1 1.581 0.000 . 2 . . . . 33 LYS HG2 . 18703 1 399 . 1 1 33 33 LYS HG3 H 1 1.581 0.000 . 2 . . . . 33 LYS HG3 . 18703 1 400 . 1 1 33 33 LYS HD2 H 1 1.722 0.000 . 2 . . . . 33 LYS HD2 . 18703 1 401 . 1 1 33 33 LYS HD3 H 1 1.722 0.000 . 2 . . . . 33 LYS HD3 . 18703 1 402 . 1 1 33 33 LYS HE2 H 1 2.934 0.000 . 2 . . . . 33 LYS HE2 . 18703 1 403 . 1 1 33 33 LYS HE3 H 1 2.934 0.000 . 2 . . . . 33 LYS HE3 . 18703 1 404 . 1 1 33 33 LYS C C 13 178.355 0.000 . 1 . . . . 33 LYS C . 18703 1 405 . 1 1 33 33 LYS CA C 13 58.633 0.000 . 1 . . . . 33 LYS CA . 18703 1 406 . 1 1 33 33 LYS CB C 13 31.904 0.000 . 1 . . . . 33 LYS CB . 18703 1 407 . 1 1 33 33 LYS CD C 13 28.520 0.000 . 1 . . . . 33 LYS CD . 18703 1 408 . 1 1 33 33 LYS CE C 13 41.721 0.000 . 1 . . . . 33 LYS CE . 18703 1 409 . 1 1 33 33 LYS N N 15 118.964 0.000 . 1 . . . . 33 LYS N . 18703 1 410 . 1 1 34 34 CYS H H 1 8.393 0.000 . 1 . . . . 34 CYS H . 18703 1 411 . 1 1 34 34 CYS HA H 1 3.967 0.000 . 1 . . . . 34 CYS HA . 18703 1 412 . 1 1 34 34 CYS HB2 H 1 2.803 0.000 . 2 . . . . 34 CYS HB2 . 18703 1 413 . 1 1 34 34 CYS HB3 H 1 3.557 0.000 . 2 . . . . 34 CYS HB3 . 18703 1 414 . 1 1 34 34 CYS C C 13 175.521 0.000 . 1 . . . . 34 CYS C . 18703 1 415 . 1 1 34 34 CYS CA C 13 60.987 0.000 . 1 . . . . 34 CYS CA . 18703 1 416 . 1 1 34 34 CYS CB C 13 36.600 0.000 . 1 . . . . 34 CYS CB . 18703 1 417 . 1 1 34 34 CYS N N 15 119.956 0.000 . 1 . . . . 34 CYS N . 18703 1 418 . 1 1 35 35 GLU H H 1 8.558 0.000 . 1 . . . . 35 GLU H . 18703 1 419 . 1 1 35 35 GLU HA H 1 3.891 0.000 . 1 . . . . 35 GLU HA . 18703 1 420 . 1 1 35 35 GLU HB2 H 1 1.889 0.000 . 2 . . . . 35 GLU HB2 . 18703 1 421 . 1 1 35 35 GLU HB3 H 1 2.055 0.000 . 2 . . . . 35 GLU HB3 . 18703 1 422 . 1 1 35 35 GLU HG2 H 1 2.052 0.000 . 2 . . . . 35 GLU HG2 . 18703 1 423 . 1 1 35 35 GLU HG3 H 1 2.136 0.000 . 2 . . . . 35 GLU HG3 . 18703 1 424 . 1 1 35 35 GLU C C 13 179.684 0.000 . 1 . . . . 35 GLU C . 18703 1 425 . 1 1 35 35 GLU CA C 13 60.059 0.000 . 1 . . . . 35 GLU CA . 18703 1 426 . 1 1 35 35 GLU CB C 13 29.718 0.000 . 1 . . . . 35 GLU CB . 18703 1 427 . 1 1 35 35 GLU CG C 13 36.764 0.000 . 1 . . . . 35 GLU CG . 18703 1 428 . 1 1 35 35 GLU N N 15 120.327 0.000 . 1 . . . . 35 GLU N . 18703 1 429 . 1 1 36 36 GLU H H 1 8.038 0.000 . 1 . . . . 36 GLU H . 18703 1 430 . 1 1 36 36 GLU HA H 1 4.051 0.000 . 1 . . . . 36 GLU HA . 18703 1 431 . 1 1 36 36 GLU HB2 H 1 2.075 0.000 . 2 . . . . 36 GLU HB2 . 18703 1 432 . 1 1 36 36 GLU HB3 H 1 2.184 0.000 . 2 . . . . 36 GLU HB3 . 18703 1 433 . 1 1 36 36 GLU HG2 H 1 2.259 0.000 . 2 . . . . 36 GLU HG2 . 18703 1 434 . 1 1 36 36 GLU HG3 H 1 2.372 0.000 . 2 . . . . 36 GLU HG3 . 18703 1 435 . 1 1 36 36 GLU C C 13 179.408 0.000 . 1 . . . . 36 GLU C . 18703 1 436 . 1 1 36 36 GLU CA C 13 59.148 0.000 . 1 . . . . 36 GLU CA . 18703 1 437 . 1 1 36 36 GLU CB C 13 29.766 0.000 . 1 . . . . 36 GLU CB . 18703 1 438 . 1 1 36 36 GLU CG C 13 36.046 0.000 . 1 . . . . 36 GLU CG . 18703 1 439 . 1 1 36 36 GLU N N 15 120.190 0.000 . 1 . . . . 36 GLU N . 18703 1 440 . 1 1 37 37 LEU H H 1 8.065 0.000 . 1 . . . . 37 LEU H . 18703 1 441 . 1 1 37 37 LEU HA H 1 4.079 0.000 . 1 . . . . 37 LEU HA . 18703 1 442 . 1 1 37 37 LEU HB2 H 1 1.418 0.000 . 2 . . . . 37 LEU HB2 . 18703 1 443 . 1 1 37 37 LEU HB3 H 1 2.097 0.000 . 2 . . . . 37 LEU HB3 . 18703 1 444 . 1 1 37 37 LEU HG H 1 1.922 0.000 . 1 . . . . 37 LEU HG . 18703 1 445 . 1 1 37 37 LEU HD11 H 1 0.893 0.000 . 1 . . . . 37 LEU HD1 . 18703 1 446 . 1 1 37 37 LEU HD12 H 1 0.893 0.000 . 1 . . . . 37 LEU HD1 . 18703 1 447 . 1 1 37 37 LEU HD13 H 1 0.893 0.000 . 1 . . . . 37 LEU HD1 . 18703 1 448 . 1 1 37 37 LEU HD21 H 1 0.916 0.000 . 1 . . . . 37 LEU HD2 . 18703 1 449 . 1 1 37 37 LEU HD22 H 1 0.916 0.000 . 1 . . . . 37 LEU HD2 . 18703 1 450 . 1 1 37 37 LEU HD23 H 1 0.916 0.000 . 1 . . . . 37 LEU HD2 . 18703 1 451 . 1 1 37 37 LEU C C 13 178.279 0.000 . 1 . . . . 37 LEU C . 18703 1 452 . 1 1 37 37 LEU CA C 13 57.803 0.000 . 1 . . . . 37 LEU CA . 18703 1 453 . 1 1 37 37 LEU CB C 13 41.502 0.000 . 1 . . . . 37 LEU CB . 18703 1 454 . 1 1 37 37 LEU CG C 13 26.774 0.000 . 1 . . . . 37 LEU CG . 18703 1 455 . 1 1 37 37 LEU CD1 C 13 26.074 0.000 . 1 . . . . 37 LEU CD1 . 18703 1 456 . 1 1 37 37 LEU CD2 C 13 24.080 0.000 . 1 . . . . 37 LEU CD2 . 18703 1 457 . 1 1 37 37 LEU N N 15 121.102 0.000 . 1 . . . . 37 LEU N . 18703 1 458 . 1 1 38 38 LYS H H 1 8.741 0.000 . 1 . . . . 38 LYS H . 18703 1 459 . 1 1 38 38 LYS HA H 1 3.851 0.000 . 1 . . . . 38 LYS HA . 18703 1 460 . 1 1 38 38 LYS HB2 H 1 2.027 0.000 . 2 . . . . 38 LYS HB2 . 18703 1 461 . 1 1 38 38 LYS HB3 H 1 2.027 0.000 . 2 . . . . 38 LYS HB3 . 18703 1 462 . 1 1 38 38 LYS HG2 H 1 1.400 0.000 . 2 . . . . 38 LYS HG2 . 18703 1 463 . 1 1 38 38 LYS HG3 H 1 1.583 0.000 . 2 . . . . 38 LYS HG3 . 18703 1 464 . 1 1 38 38 LYS HD2 H 1 1.746 0.000 . 2 . . . . 38 LYS HD2 . 18703 1 465 . 1 1 38 38 LYS HD3 H 1 1.869 0.000 . 2 . . . . 38 LYS HD3 . 18703 1 466 . 1 1 38 38 LYS HE2 H 1 2.711 0.000 . 2 . . . . 38 LYS HE2 . 18703 1 467 . 1 1 38 38 LYS HE3 H 1 2.832 0.000 . 2 . . . . 38 LYS HE3 . 18703 1 468 . 1 1 38 38 LYS C C 13 178.919 0.000 . 1 . . . . 38 LYS C . 18703 1 469 . 1 1 38 38 LYS CA C 13 60.794 0.000 . 1 . . . . 38 LYS CA . 18703 1 470 . 1 1 38 38 LYS CB C 13 32.863 0.000 . 1 . . . . 38 LYS CB . 18703 1 471 . 1 1 38 38 LYS CG C 13 25.504 0.000 . 1 . . . . 38 LYS CG . 18703 1 472 . 1 1 38 38 LYS CD C 13 30.168 0.000 . 1 . . . . 38 LYS CD . 18703 1 473 . 1 1 38 38 LYS N N 15 119.980 0.000 . 1 . . . . 38 LYS N . 18703 1 474 . 1 1 39 39 LYS H H 1 7.584 0.000 . 1 . . . . 39 LYS H . 18703 1 475 . 1 1 39 39 LYS HA H 1 4.125 0.000 . 1 . . . . 39 LYS HA . 18703 1 476 . 1 1 39 39 LYS HB2 H 1 1.965 0.000 . 2 . . . . 39 LYS HB2 . 18703 1 477 . 1 1 39 39 LYS HB3 H 1 1.965 0.000 . 2 . . . . 39 LYS HB3 . 18703 1 478 . 1 1 39 39 LYS HG2 H 1 1.444 0.000 . 2 . . . . 39 LYS HG2 . 18703 1 479 . 1 1 39 39 LYS HG3 H 1 1.535 0.000 . 2 . . . . 39 LYS HG3 . 18703 1 480 . 1 1 39 39 LYS HD2 H 1 1.704 0.000 . 2 . . . . 39 LYS HD2 . 18703 1 481 . 1 1 39 39 LYS HD3 H 1 1.704 0.000 . 2 . . . . 39 LYS HD3 . 18703 1 482 . 1 1 39 39 LYS C C 13 178.622 0.000 . 1 . . . . 39 LYS C . 18703 1 483 . 1 1 39 39 LYS CA C 13 58.993 0.000 . 1 . . . . 39 LYS CA . 18703 1 484 . 1 1 39 39 LYS CB C 13 32.097 0.000 . 1 . . . . 39 LYS CB . 18703 1 485 . 1 1 39 39 LYS CG C 13 24.348 0.000 . 1 . . . . 39 LYS CG . 18703 1 486 . 1 1 39 39 LYS CD C 13 29.023 0.000 . 1 . . . . 39 LYS CD . 18703 1 487 . 1 1 39 39 LYS N N 15 118.307 0.000 . 1 . . . . 39 LYS N . 18703 1 488 . 1 1 40 40 LYS H H 1 7.945 0.000 . 1 . . . . 40 LYS H . 18703 1 489 . 1 1 40 40 LYS HA H 1 4.069 0.000 . 1 . . . . 40 LYS HA . 18703 1 490 . 1 1 40 40 LYS HB2 H 1 2.063 0.000 . 2 . . . . 40 LYS HB2 . 18703 1 491 . 1 1 40 40 LYS HB3 H 1 1.845 0.000 . 2 . . . . 40 LYS HB3 . 18703 1 492 . 1 1 40 40 LYS HG2 H 1 1.491 0.000 . 2 . . . . 40 LYS HG2 . 18703 1 493 . 1 1 40 40 LYS HG3 H 1 1.653 0.000 . 2 . . . . 40 LYS HG3 . 18703 1 494 . 1 1 40 40 LYS HD2 H 1 1.862 0.000 . 2 . . . . 40 LYS HD2 . 18703 1 495 . 1 1 40 40 LYS HD3 H 1 1.862 0.000 . 2 . . . . 40 LYS HD3 . 18703 1 496 . 1 1 40 40 LYS C C 13 179.802 0.000 . 1 . . . . 40 LYS C . 18703 1 497 . 1 1 40 40 LYS CA C 13 59.322 0.000 . 1 . . . . 40 LYS CA . 18703 1 498 . 1 1 40 40 LYS CB C 13 32.505 0.000 . 1 . . . . 40 LYS CB . 18703 1 499 . 1 1 40 40 LYS CG C 13 25.344 0.000 . 1 . . . . 40 LYS CG . 18703 1 500 . 1 1 40 40 LYS CE C 13 42.034 0.000 . 1 . . . . 40 LYS CE . 18703 1 501 . 1 1 40 40 LYS N N 15 118.826 0.000 . 1 . . . . 40 LYS N . 18703 1 502 . 1 1 41 41 ILE H H 1 8.369 0.000 . 1 . . . . 41 ILE H . 18703 1 503 . 1 1 41 41 ILE HA H 1 3.659 0.000 . 1 . . . . 41 ILE HA . 18703 1 504 . 1 1 41 41 ILE HB H 1 1.990 0.000 . 1 . . . . 41 ILE HB . 18703 1 505 . 1 1 41 41 ILE HG12 H 1 0.942 0.000 . 2 . . . . 41 ILE HG12 . 18703 1 506 . 1 1 41 41 ILE HG13 H 1 1.834 0.000 . 2 . . . . 41 ILE HG13 . 18703 1 507 . 1 1 41 41 ILE HG21 H 1 0.904 0.000 . 1 . . . . 41 ILE HG2 . 18703 1 508 . 1 1 41 41 ILE HG22 H 1 0.904 0.000 . 1 . . . . 41 ILE HG2 . 18703 1 509 . 1 1 41 41 ILE HG23 H 1 0.904 0.000 . 1 . . . . 41 ILE HG2 . 18703 1 510 . 1 1 41 41 ILE HD11 H 1 0.756 0.000 . 1 . . . . 41 ILE HD1 . 18703 1 511 . 1 1 41 41 ILE HD12 H 1 0.756 0.000 . 1 . . . . 41 ILE HD1 . 18703 1 512 . 1 1 41 41 ILE HD13 H 1 0.756 0.000 . 1 . . . . 41 ILE HD1 . 18703 1 513 . 1 1 41 41 ILE C C 13 178.146 0.000 . 1 . . . . 41 ILE C . 18703 1 514 . 1 1 41 41 ILE CA C 13 65.037 0.000 . 1 . . . . 41 ILE CA . 18703 1 515 . 1 1 41 41 ILE CB C 13 37.950 0.000 . 1 . . . . 41 ILE CB . 18703 1 516 . 1 1 41 41 ILE CG1 C 13 30.933 0.000 . 1 . . . . 41 ILE CG1 . 18703 1 517 . 1 1 41 41 ILE CG2 C 13 17.946 0.000 . 1 . . . . 41 ILE CG2 . 18703 1 518 . 1 1 41 41 ILE CD1 C 13 14.860 0.000 . 1 . . . . 41 ILE CD1 . 18703 1 519 . 1 1 41 41 ILE N N 15 118.958 0.000 . 1 . . . . 41 ILE N . 18703 1 520 . 1 1 42 42 GLU H H 1 7.805 0.000 . 1 . . . . 42 GLU H . 18703 1 521 . 1 1 42 42 GLU HA H 1 4.094 0.000 . 1 . . . . 42 GLU HA . 18703 1 522 . 1 1 42 42 GLU HB2 H 1 2.196 0.000 . 2 . . . . 42 GLU HB2 . 18703 1 523 . 1 1 42 42 GLU HB3 H 1 2.196 0.000 . 2 . . . . 42 GLU HB3 . 18703 1 524 . 1 1 42 42 GLU HG2 H 1 2.325 0.000 . 2 . . . . 42 GLU HG2 . 18703 1 525 . 1 1 42 42 GLU HG3 H 1 2.533 0.000 . 2 . . . . 42 GLU HG3 . 18703 1 526 . 1 1 42 42 GLU C C 13 178.697 0.000 . 1 . . . . 42 GLU C . 18703 1 527 . 1 1 42 42 GLU CA C 13 58.927 0.000 . 1 . . . . 42 GLU CA . 18703 1 528 . 1 1 42 42 GLU CB C 13 29.399 0.000 . 1 . . . . 42 GLU CB . 18703 1 529 . 1 1 42 42 GLU CG C 13 36.156 0.000 . 1 . . . . 42 GLU CG . 18703 1 530 . 1 1 42 42 GLU N N 15 120.331 0.000 . 1 . . . . 42 GLU N . 18703 1 531 . 1 1 43 43 GLU H H 1 7.701 0.000 . 1 . . . . 43 GLU H . 18703 1 532 . 1 1 43 43 GLU HA H 1 4.291 0.000 . 1 . . . . 43 GLU HA . 18703 1 533 . 1 1 43 43 GLU HB2 H 1 2.060 0.000 . 2 . . . . 43 GLU HB2 . 18703 1 534 . 1 1 43 43 GLU HB3 H 1 2.209 0.000 . 2 . . . . 43 GLU HB3 . 18703 1 535 . 1 1 43 43 GLU HG2 H 1 2.504 0.000 . 2 . . . . 43 GLU HG2 . 18703 1 536 . 1 1 43 43 GLU HG3 H 1 2.297 0.000 . 2 . . . . 43 GLU HG3 . 18703 1 537 . 1 1 43 43 GLU C C 13 177.551 0.000 . 1 . . . . 43 GLU C . 18703 1 538 . 1 1 43 43 GLU CA C 13 56.800 0.000 . 1 . . . . 43 GLU CA . 18703 1 539 . 1 1 43 43 GLU CB C 13 29.931 0.000 . 1 . . . . 43 GLU CB . 18703 1 540 . 1 1 43 43 GLU CG C 13 36.266 0.000 . 1 . . . . 43 GLU CG . 18703 1 541 . 1 1 43 43 GLU N N 15 117.120 0.000 . 1 . . . . 43 GLU N . 18703 1 542 . 1 1 44 44 LEU H H 1 7.581 0.000 . 1 . . . . 44 LEU H . 18703 1 543 . 1 1 44 44 LEU HA H 1 4.251 0.000 . 1 . . . . 44 LEU HA . 18703 1 544 . 1 1 44 44 LEU HB2 H 1 1.568 0.000 . 2 . . . . 44 LEU HB2 . 18703 1 545 . 1 1 44 44 LEU HB3 H 1 2.001 0.000 . 2 . . . . 44 LEU HB3 . 18703 1 546 . 1 1 44 44 LEU HG H 1 2.072 0.000 . 1 . . . . 44 LEU HG . 18703 1 547 . 1 1 44 44 LEU HD11 H 1 0.928 0.000 . 1 . . . . 44 LEU HD1 . 18703 1 548 . 1 1 44 44 LEU HD12 H 1 0.928 0.000 . 1 . . . . 44 LEU HD1 . 18703 1 549 . 1 1 44 44 LEU HD13 H 1 0.928 0.000 . 1 . . . . 44 LEU HD1 . 18703 1 550 . 1 1 44 44 LEU HD21 H 1 0.827 0.000 . 1 . . . . 44 LEU HD2 . 18703 1 551 . 1 1 44 44 LEU HD22 H 1 0.827 0.000 . 1 . . . . 44 LEU HD2 . 18703 1 552 . 1 1 44 44 LEU HD23 H 1 0.827 0.000 . 1 . . . . 44 LEU HD2 . 18703 1 553 . 1 1 44 44 LEU C C 13 178.596 0.000 . 1 . . . . 44 LEU C . 18703 1 554 . 1 1 44 44 LEU CA C 13 56.448 0.000 . 1 . . . . 44 LEU CA . 18703 1 555 . 1 1 44 44 LEU CB C 13 42.519 0.000 . 1 . . . . 44 LEU CB . 18703 1 556 . 1 1 44 44 LEU CG C 13 26.278 0.000 . 1 . . . . 44 LEU CG . 18703 1 557 . 1 1 44 44 LEU CD1 C 13 26.234 0.000 . 1 . . . . 44 LEU CD1 . 18703 1 558 . 1 1 44 44 LEU CD2 C 13 23.653 0.000 . 1 . . . . 44 LEU CD2 . 18703 1 559 . 1 1 44 44 LEU N N 15 120.940 0.000 . 1 . . . . 44 LEU N . 18703 1 560 . 1 1 45 45 GLY H H 1 8.232 0.000 . 1 . . . . 45 GLY H . 18703 1 561 . 1 1 45 45 GLY HA2 H 1 3.933 0.000 . 2 . . . . 45 GLY HA2 . 18703 1 562 . 1 1 45 45 GLY HA3 H 1 4.013 0.000 . 2 . . . . 45 GLY HA3 . 18703 1 563 . 1 1 45 45 GLY C C 13 174.853 0.000 . 1 . . . . 45 GLY C . 18703 1 564 . 1 1 45 45 GLY CA C 13 46.233 0.000 . 1 . . . . 45 GLY CA . 18703 1 565 . 1 1 45 45 GLY N N 15 108.689 0.000 . 1 . . . . 45 GLY N . 18703 1 566 . 1 1 46 46 GLY H H 1 8.176 0.000 . 1 . . . . 46 GLY H . 18703 1 567 . 1 1 46 46 GLY HA2 H 1 3.991 0.000 . 2 . . . . 46 GLY HA2 . 18703 1 568 . 1 1 46 46 GLY HA3 H 1 4.188 0.000 . 2 . . . . 46 GLY HA3 . 18703 1 569 . 1 1 46 46 GLY C C 13 174.351 0.000 . 1 . . . . 46 GLY C . 18703 1 570 . 1 1 46 46 GLY CA C 13 45.105 0.000 . 1 . . . . 46 GLY CA . 18703 1 571 . 1 1 46 46 GLY N N 15 108.029 0.000 . 1 . . . . 46 GLY N . 18703 1 572 . 1 1 47 47 GLY H H 1 8.290 0.000 . 1 . . . . 47 GLY H . 18703 1 573 . 1 1 47 47 GLY HA2 H 1 3.894 0.000 . 2 . . . . 47 GLY HA2 . 18703 1 574 . 1 1 47 47 GLY HA3 H 1 4.200 0.000 . 2 . . . . 47 GLY HA3 . 18703 1 575 . 1 1 47 47 GLY C C 13 174.671 0.000 . 1 . . . . 47 GLY C . 18703 1 576 . 1 1 47 47 GLY CA C 13 45.254 0.000 . 1 . . . . 47 GLY CA . 18703 1 577 . 1 1 47 47 GLY N N 15 108.183 0.000 . 1 . . . . 47 GLY N . 18703 1 578 . 1 1 48 48 GLY H H 1 8.027 0.000 . 1 . . . . 48 GLY H . 18703 1 579 . 1 1 48 48 GLY HA2 H 1 3.976 0.000 . 2 . . . . 48 GLY HA2 . 18703 1 580 . 1 1 48 48 GLY HA3 H 1 4.073 0.000 . 2 . . . . 48 GLY HA3 . 18703 1 581 . 1 1 48 48 GLY C C 13 174.321 0.000 . 1 . . . . 48 GLY C . 18703 1 582 . 1 1 48 48 GLY CA C 13 45.192 0.000 . 1 . . . . 48 GLY CA . 18703 1 583 . 1 1 48 48 GLY N N 15 108.616 0.000 . 1 . . . . 48 GLY N . 18703 1 584 . 1 1 49 49 GLU H H 1 8.486 0.000 . 1 . . . . 49 GLU H . 18703 1 585 . 1 1 49 49 GLU HA H 1 4.425 0.000 . 1 . . . . 49 GLU HA . 18703 1 586 . 1 1 49 49 GLU HB2 H 1 2.016 0.000 . 2 . . . . 49 GLU HB2 . 18703 1 587 . 1 1 49 49 GLU HB3 H 1 2.134 0.000 . 2 . . . . 49 GLU HB3 . 18703 1 588 . 1 1 49 49 GLU HG2 H 1 2.324 0.000 . 2 . . . . 49 GLU HG2 . 18703 1 589 . 1 1 49 49 GLU HG3 H 1 2.324 0.000 . 2 . . . . 49 GLU HG3 . 18703 1 590 . 1 1 49 49 GLU C C 13 177.072 0.000 . 1 . . . . 49 GLU C . 18703 1 591 . 1 1 49 49 GLU CA C 13 56.330 0.000 . 1 . . . . 49 GLU CA . 18703 1 592 . 1 1 49 49 GLU CB C 13 29.602 0.000 . 1 . . . . 49 GLU CB . 18703 1 593 . 1 1 49 49 GLU CG C 13 36.461 0.000 . 1 . . . . 49 GLU CG . 18703 1 594 . 1 1 49 49 GLU N N 15 121.057 0.000 . 1 . . . . 49 GLU N . 18703 1 595 . 1 1 50 50 VAL H H 1 8.095 0.000 . 1 . . . . 50 VAL H . 18703 1 596 . 1 1 50 50 VAL HA H 1 3.792 0.000 . 1 . . . . 50 VAL HA . 18703 1 597 . 1 1 50 50 VAL HB H 1 2.129 0.000 . 1 . . . . 50 VAL HB . 18703 1 598 . 1 1 50 50 VAL HG11 H 1 0.911 0.000 . 1 . . . . 50 VAL HG1 . 18703 1 599 . 1 1 50 50 VAL HG12 H 1 0.911 0.000 . 1 . . . . 50 VAL HG1 . 18703 1 600 . 1 1 50 50 VAL HG13 H 1 0.911 0.000 . 1 . . . . 50 VAL HG1 . 18703 1 601 . 1 1 50 50 VAL HG21 H 1 0.974 0.000 . 1 . . . . 50 VAL HG2 . 18703 1 602 . 1 1 50 50 VAL HG22 H 1 0.974 0.000 . 1 . . . . 50 VAL HG2 . 18703 1 603 . 1 1 50 50 VAL HG23 H 1 0.974 0.000 . 1 . . . . 50 VAL HG2 . 18703 1 604 . 1 1 50 50 VAL C C 13 176.774 0.000 . 1 . . . . 50 VAL C . 18703 1 605 . 1 1 50 50 VAL CA C 13 64.864 0.000 . 1 . . . . 50 VAL CA . 18703 1 606 . 1 1 50 50 VAL CB C 13 32.179 0.000 . 1 . . . . 50 VAL CB . 18703 1 607 . 1 1 50 50 VAL CG1 C 13 20.976 0.000 . 1 . . . . 50 VAL CG1 . 18703 1 608 . 1 1 50 50 VAL CG2 C 13 21.877 0.000 . 1 . . . . 50 VAL CG2 . 18703 1 609 . 1 1 50 50 VAL N N 15 122.122 0.000 . 1 . . . . 50 VAL N . 18703 1 610 . 1 1 51 51 LYS H H 1 8.268 0.000 . 1 . . . . 51 LYS H . 18703 1 611 . 1 1 51 51 LYS HA H 1 4.195 0.000 . 1 . . . . 51 LYS HA . 18703 1 612 . 1 1 51 51 LYS HB2 H 1 1.869 0.000 . 2 . . . . 51 LYS HB2 . 18703 1 613 . 1 1 51 51 LYS HB3 H 1 1.869 0.000 . 2 . . . . 51 LYS HB3 . 18703 1 614 . 1 1 51 51 LYS HG2 H 1 1.496 0.000 . 2 . . . . 51 LYS HG2 . 18703 1 615 . 1 1 51 51 LYS HG3 H 1 1.496 0.000 . 2 . . . . 51 LYS HG3 . 18703 1 616 . 1 1 51 51 LYS HD2 H 1 1.722 0.000 . 2 . . . . 51 LYS HD2 . 18703 1 617 . 1 1 51 51 LYS HD3 H 1 1.722 0.000 . 2 . . . . 51 LYS HD3 . 18703 1 618 . 1 1 51 51 LYS HE2 H 1 2.993 0.000 . 2 . . . . 51 LYS HE2 . 18703 1 619 . 1 1 51 51 LYS HE3 H 1 2.993 0.000 . 2 . . . . 51 LYS HE3 . 18703 1 620 . 1 1 51 51 LYS C C 13 178.530 0.000 . 1 . . . . 51 LYS C . 18703 1 621 . 1 1 51 51 LYS CA C 13 59.348 0.000 . 1 . . . . 51 LYS CA . 18703 1 622 . 1 1 51 51 LYS CB C 13 32.265 0.000 . 1 . . . . 51 LYS CB . 18703 1 623 . 1 1 51 51 LYS CG C 13 24.344 0.000 . 1 . . . . 51 LYS CG . 18703 1 624 . 1 1 51 51 LYS CE C 13 41.986 0.000 . 1 . . . . 51 LYS CE . 18703 1 625 . 1 1 51 51 LYS N N 15 120.602 0.000 . 1 . . . . 51 LYS N . 18703 1 626 . 1 1 52 52 LYS H H 1 7.595 0.000 . 1 . . . . 52 LYS H . 18703 1 627 . 1 1 52 52 LYS HA H 1 4.162 0.000 . 1 . . . . 52 LYS HA . 18703 1 628 . 1 1 52 52 LYS HB2 H 1 1.925 0.000 . 2 . . . . 52 LYS HB2 . 18703 1 629 . 1 1 52 52 LYS HB3 H 1 1.925 0.000 . 2 . . . . 52 LYS HB3 . 18703 1 630 . 1 1 52 52 LYS HG2 H 1 1.494 0.000 . 2 . . . . 52 LYS HG2 . 18703 1 631 . 1 1 52 52 LYS HG3 H 1 1.494 0.000 . 2 . . . . 52 LYS HG3 . 18703 1 632 . 1 1 52 52 LYS HD2 H 1 1.706 0.000 . 2 . . . . 52 LYS HD2 . 18703 1 633 . 1 1 52 52 LYS HD3 H 1 1.706 0.000 . 2 . . . . 52 LYS HD3 . 18703 1 634 . 1 1 52 52 LYS HE2 H 1 2.970 0.000 . 2 . . . . 52 LYS HE2 . 18703 1 635 . 1 1 52 52 LYS HE3 H 1 2.970 0.000 . 2 . . . . 52 LYS HE3 . 18703 1 636 . 1 1 52 52 LYS C C 13 179.132 0.000 . 1 . . . . 52 LYS C . 18703 1 637 . 1 1 52 52 LYS CA C 13 58.811 0.000 . 1 . . . . 52 LYS CA . 18703 1 638 . 1 1 52 52 LYS CB C 13 32.054 0.000 . 1 . . . . 52 LYS CB . 18703 1 639 . 1 1 52 52 LYS CG C 13 24.663 0.000 . 1 . . . . 52 LYS CG . 18703 1 640 . 1 1 52 52 LYS CD C 13 28.805 0.000 . 1 . . . . 52 LYS CD . 18703 1 641 . 1 1 52 52 LYS CE C 13 42.076 0.000 . 1 . . . . 52 LYS CE . 18703 1 642 . 1 1 52 52 LYS N N 15 117.547 0.000 . 1 . . . . 52 LYS N . 18703 1 643 . 1 1 53 53 VAL H H 1 7.597 0.000 . 1 . . . . 53 VAL H . 18703 1 644 . 1 1 53 53 VAL HA H 1 3.767 0.000 . 1 . . . . 53 VAL HA . 18703 1 645 . 1 1 53 53 VAL HB H 1 2.108 0.000 . 1 . . . . 53 VAL HB . 18703 1 646 . 1 1 53 53 VAL HG11 H 1 0.951 0.000 . 1 . . . . 53 VAL HG1 . 18703 1 647 . 1 1 53 53 VAL HG12 H 1 0.951 0.000 . 1 . . . . 53 VAL HG1 . 18703 1 648 . 1 1 53 53 VAL HG13 H 1 0.951 0.000 . 1 . . . . 53 VAL HG1 . 18703 1 649 . 1 1 53 53 VAL HG21 H 1 1.030 0.000 . 1 . . . . 53 VAL HG2 . 18703 1 650 . 1 1 53 53 VAL HG22 H 1 1.030 0.000 . 1 . . . . 53 VAL HG2 . 18703 1 651 . 1 1 53 53 VAL HG23 H 1 1.030 0.000 . 1 . . . . 53 VAL HG2 . 18703 1 652 . 1 1 53 53 VAL C C 13 177.933 0.000 . 1 . . . . 53 VAL C . 18703 1 653 . 1 1 53 53 VAL CA C 13 66.065 0.000 . 1 . . . . 53 VAL CA . 18703 1 654 . 1 1 53 53 VAL CB C 13 31.248 0.000 . 1 . . . . 53 VAL CB . 18703 1 655 . 1 1 53 53 VAL CG1 C 13 22.812 0.000 . 1 . . . . 53 VAL CG1 . 18703 1 656 . 1 1 53 53 VAL CG2 C 13 23.551 0.000 . 1 . . . . 53 VAL CG2 . 18703 1 657 . 1 1 53 53 VAL N N 15 119.190 0.000 . 1 . . . . 53 VAL N . 18703 1 658 . 1 1 54 54 GLU H H 1 8.609 0.000 . 1 . . . . 54 GLU H . 18703 1 659 . 1 1 54 54 GLU HA H 1 3.833 0.000 . 1 . . . . 54 GLU HA . 18703 1 660 . 1 1 54 54 GLU HB2 H 1 2.065 0.000 . 2 . . . . 54 GLU HB2 . 18703 1 661 . 1 1 54 54 GLU HB3 H 1 2.065 0.000 . 2 . . . . 54 GLU HB3 . 18703 1 662 . 1 1 54 54 GLU HG2 H 1 2.249 0.000 . 2 . . . . 54 GLU HG2 . 18703 1 663 . 1 1 54 54 GLU HG3 H 1 2.390 0.000 . 2 . . . . 54 GLU HG3 . 18703 1 664 . 1 1 54 54 GLU C C 13 179.352 0.000 . 1 . . . . 54 GLU C . 18703 1 665 . 1 1 54 54 GLU CA C 13 59.153 0.000 . 1 . . . . 54 GLU CA . 18703 1 666 . 1 1 54 54 GLU CB C 13 29.224 0.000 . 1 . . . . 54 GLU CB . 18703 1 667 . 1 1 54 54 GLU CG C 13 36.106 0.000 . 1 . . . . 54 GLU CG . 18703 1 668 . 1 1 54 54 GLU N N 15 120.226 0.000 . 1 . . . . 54 GLU N . 18703 1 669 . 1 1 55 55 GLU H H 1 7.713 0.000 . 1 . . . . 55 GLU H . 18703 1 670 . 1 1 55 55 GLU HA H 1 4.084 0.000 . 1 . . . . 55 GLU HA . 18703 1 671 . 1 1 55 55 GLU HB2 H 1 2.132 0.000 . 2 . . . . 55 GLU HB2 . 18703 1 672 . 1 1 55 55 GLU HB3 H 1 2.250 0.000 . 2 . . . . 55 GLU HB3 . 18703 1 673 . 1 1 55 55 GLU HG2 H 1 2.329 0.000 . 2 . . . . 55 GLU HG2 . 18703 1 674 . 1 1 55 55 GLU HG3 H 1 2.487 0.000 . 2 . . . . 55 GLU HG3 . 18703 1 675 . 1 1 55 55 GLU C C 13 179.084 0.000 . 1 . . . . 55 GLU C . 18703 1 676 . 1 1 55 55 GLU CA C 13 59.295 0.000 . 1 . . . . 55 GLU CA . 18703 1 677 . 1 1 55 55 GLU CB C 13 29.361 0.000 . 1 . . . . 55 GLU CB . 18703 1 678 . 1 1 55 55 GLU CG C 13 36.282 0.000 . 1 . . . . 55 GLU CG . 18703 1 679 . 1 1 55 55 GLU N N 15 119.148 0.000 . 1 . . . . 55 GLU N . 18703 1 680 . 1 1 56 56 GLU H H 1 7.899 0.000 . 1 . . . . 56 GLU H . 18703 1 681 . 1 1 56 56 GLU HA H 1 4.079 0.000 . 1 . . . . 56 GLU HA . 18703 1 682 . 1 1 56 56 GLU HB2 H 1 2.166 0.000 . 2 . . . . 56 GLU HB2 . 18703 1 683 . 1 1 56 56 GLU HB3 H 1 2.266 0.000 . 2 . . . . 56 GLU HB3 . 18703 1 684 . 1 1 56 56 GLU HG2 H 1 2.310 0.000 . 2 . . . . 56 GLU HG2 . 18703 1 685 . 1 1 56 56 GLU HG3 H 1 2.531 0.000 . 2 . . . . 56 GLU HG3 . 18703 1 686 . 1 1 56 56 GLU C C 13 179.773 0.000 . 1 . . . . 56 GLU C . 18703 1 687 . 1 1 56 56 GLU CA C 13 59.528 0.000 . 1 . . . . 56 GLU CA . 18703 1 688 . 1 1 56 56 GLU CB C 13 30.162 0.000 . 1 . . . . 56 GLU CB . 18703 1 689 . 1 1 56 56 GLU CG C 13 36.808 0.000 . 1 . . . . 56 GLU CG . 18703 1 690 . 1 1 56 56 GLU N N 15 120.301 0.000 . 1 . . . . 56 GLU N . 18703 1 691 . 1 1 57 57 VAL H H 1 8.652 0.000 . 1 . . . . 57 VAL H . 18703 1 692 . 1 1 57 57 VAL HA H 1 3.540 0.000 . 1 . . . . 57 VAL HA . 18703 1 693 . 1 1 57 57 VAL HB H 1 2.230 0.000 . 1 . . . . 57 VAL HB . 18703 1 694 . 1 1 57 57 VAL HG11 H 1 0.890 0.000 . 1 . . . . 57 VAL HG1 . 18703 1 695 . 1 1 57 57 VAL HG12 H 1 0.890 0.000 . 1 . . . . 57 VAL HG1 . 18703 1 696 . 1 1 57 57 VAL HG13 H 1 0.890 0.000 . 1 . . . . 57 VAL HG1 . 18703 1 697 . 1 1 57 57 VAL HG21 H 1 1.062 0.000 . 1 . . . . 57 VAL HG2 . 18703 1 698 . 1 1 57 57 VAL HG22 H 1 1.062 0.000 . 1 . . . . 57 VAL HG2 . 18703 1 699 . 1 1 57 57 VAL HG23 H 1 1.062 0.000 . 1 . . . . 57 VAL HG2 . 18703 1 700 . 1 1 57 57 VAL C C 13 176.984 0.000 . 1 . . . . 57 VAL C . 18703 1 701 . 1 1 57 57 VAL CA C 13 66.734 0.000 . 1 . . . . 57 VAL CA . 18703 1 702 . 1 1 57 57 VAL CB C 13 31.425 0.000 . 1 . . . . 57 VAL CB . 18703 1 703 . 1 1 57 57 VAL CG1 C 13 22.017 0.000 . 1 . . . . 57 VAL CG1 . 18703 1 704 . 1 1 57 57 VAL CG2 C 13 24.727 0.000 . 1 . . . . 57 VAL CG2 . 18703 1 705 . 1 1 57 57 VAL N N 15 121.536 0.000 . 1 . . . . 57 VAL N . 18703 1 706 . 1 1 58 58 LYS H H 1 7.791 0.000 . 1 . . . . 58 LYS H . 18703 1 707 . 1 1 58 58 LYS HA H 1 4.199 0.000 . 1 . . . . 58 LYS HA . 18703 1 708 . 1 1 58 58 LYS HB2 H 1 1.954 0.000 . 2 . . . . 58 LYS HB2 . 18703 1 709 . 1 1 58 58 LYS HB3 H 1 1.954 0.000 . 2 . . . . 58 LYS HB3 . 18703 1 710 . 1 1 58 58 LYS HG2 H 1 1.598 0.000 . 2 . . . . 58 LYS HG2 . 18703 1 711 . 1 1 58 58 LYS HG3 H 1 1.598 0.000 . 2 . . . . 58 LYS HG3 . 18703 1 712 . 1 1 58 58 LYS HD2 H 1 1.725 0.000 . 2 . . . . 58 LYS HD2 . 18703 1 713 . 1 1 58 58 LYS HD3 H 1 1.725 0.000 . 2 . . . . 58 LYS HD3 . 18703 1 714 . 1 1 58 58 LYS HE2 H 1 2.934 0.000 . 2 . . . . 58 LYS HE2 . 18703 1 715 . 1 1 58 58 LYS HE3 H 1 2.934 0.000 . 2 . . . . 58 LYS HE3 . 18703 1 716 . 1 1 58 58 LYS C C 13 178.972 0.000 . 1 . . . . 58 LYS C . 18703 1 717 . 1 1 58 58 LYS CA C 13 59.357 0.000 . 1 . . . . 58 LYS CA . 18703 1 718 . 1 1 58 58 LYS CB C 13 32.186 0.000 . 1 . . . . 58 LYS CB . 18703 1 719 . 1 1 58 58 LYS CG C 13 24.633 0.000 . 1 . . . . 58 LYS CG . 18703 1 720 . 1 1 58 58 LYS CE C 13 42.154 0.000 . 1 . . . . 58 LYS CE . 18703 1 721 . 1 1 58 58 LYS N N 15 120.219 0.000 . 1 . . . . 58 LYS N . 18703 1 722 . 1 1 59 59 LYS H H 1 7.849 0.000 . 1 . . . . 59 LYS H . 18703 1 723 . 1 1 59 59 LYS HA H 1 4.069 0.000 . 1 . . . . 59 LYS HA . 18703 1 724 . 1 1 59 59 LYS HB2 H 1 1.939 0.000 . 2 . . . . 59 LYS HB2 . 18703 1 725 . 1 1 59 59 LYS HB3 H 1 1.939 0.000 . 2 . . . . 59 LYS HB3 . 18703 1 726 . 1 1 59 59 LYS HG2 H 1 1.483 0.000 . 2 . . . . 59 LYS HG2 . 18703 1 727 . 1 1 59 59 LYS HG3 H 1 1.483 0.000 . 2 . . . . 59 LYS HG3 . 18703 1 728 . 1 1 59 59 LYS HD2 H 1 1.698 0.000 . 2 . . . . 59 LYS HD2 . 18703 1 729 . 1 1 59 59 LYS HD3 H 1 1.698 0.000 . 2 . . . . 59 LYS HD3 . 18703 1 730 . 1 1 59 59 LYS HE2 H 1 2.963 0.000 . 2 . . . . 59 LYS HE2 . 18703 1 731 . 1 1 59 59 LYS HE3 H 1 2.963 0.000 . 2 . . . . 59 LYS HE3 . 18703 1 732 . 1 1 59 59 LYS C C 13 179.180 0.000 . 1 . . . . 59 LYS C . 18703 1 733 . 1 1 59 59 LYS CA C 13 59.285 0.000 . 1 . . . . 59 LYS CA . 18703 1 734 . 1 1 59 59 LYS CB C 13 32.345 0.000 . 1 . . . . 59 LYS CB . 18703 1 735 . 1 1 59 59 LYS CD C 13 29.070 0.000 . 1 . . . . 59 LYS CD . 18703 1 736 . 1 1 59 59 LYS CE C 13 42.239 0.000 . 1 . . . . 59 LYS CE . 18703 1 737 . 1 1 59 59 LYS N N 15 118.252 0.000 . 1 . . . . 59 LYS N . 18703 1 738 . 1 1 60 60 LEU H H 1 7.825 0.000 . 1 . . . . 60 LEU H . 18703 1 739 . 1 1 60 60 LEU HA H 1 4.242 0.000 . 1 . . . . 60 LEU HA . 18703 1 740 . 1 1 60 60 LEU HB2 H 1 1.604 0.000 . 2 . . . . 60 LEU HB2 . 18703 1 741 . 1 1 60 60 LEU HB3 H 1 1.914 0.000 . 2 . . . . 60 LEU HB3 . 18703 1 742 . 1 1 60 60 LEU HG H 1 1.705 0.000 . 1 . . . . 60 LEU HG . 18703 1 743 . 1 1 60 60 LEU HD11 H 1 1.002 0.000 . 1 . . . . 60 LEU HD1 . 18703 1 744 . 1 1 60 60 LEU HD12 H 1 1.002 0.000 . 1 . . . . 60 LEU HD1 . 18703 1 745 . 1 1 60 60 LEU HD13 H 1 1.002 0.000 . 1 . . . . 60 LEU HD1 . 18703 1 746 . 1 1 60 60 LEU HD21 H 1 0.867 0.000 . 1 . . . . 60 LEU HD2 . 18703 1 747 . 1 1 60 60 LEU HD22 H 1 0.867 0.000 . 1 . . . . 60 LEU HD2 . 18703 1 748 . 1 1 60 60 LEU HD23 H 1 0.867 0.000 . 1 . . . . 60 LEU HD2 . 18703 1 749 . 1 1 60 60 LEU C C 13 178.413 0.000 . 1 . . . . 60 LEU C . 18703 1 750 . 1 1 60 60 LEU CA C 13 57.798 0.000 . 1 . . . . 60 LEU CA . 18703 1 751 . 1 1 60 60 LEU CB C 13 41.150 0.000 . 1 . . . . 60 LEU CB . 18703 1 752 . 1 1 60 60 LEU CG C 13 27.316 0.000 . 1 . . . . 60 LEU CG . 18703 1 753 . 1 1 60 60 LEU CD1 C 13 24.431 0.000 . 1 . . . . 60 LEU CD1 . 18703 1 754 . 1 1 60 60 LEU CD2 C 13 26.219 0.000 . 1 . . . . 60 LEU CD2 . 18703 1 755 . 1 1 60 60 LEU N N 15 121.243 0.000 . 1 . . . . 60 LEU N . 18703 1 756 . 1 1 61 61 GLU H H 1 8.582 0.000 . 1 . . . . 61 GLU H . 18703 1 757 . 1 1 61 61 GLU HA H 1 3.800 0.000 . 1 . . . . 61 GLU HA . 18703 1 758 . 1 1 61 61 GLU HB2 H 1 2.130 0.000 . 2 . . . . 61 GLU HB2 . 18703 1 759 . 1 1 61 61 GLU HB3 H 1 2.319 0.000 . 2 . . . . 61 GLU HB3 . 18703 1 760 . 1 1 61 61 GLU HG2 H 1 2.152 0.000 . 2 . . . . 61 GLU HG2 . 18703 1 761 . 1 1 61 61 GLU HG3 H 1 2.411 0.000 . 2 . . . . 61 GLU HG3 . 18703 1 762 . 1 1 61 61 GLU C C 13 179.078 0.000 . 1 . . . . 61 GLU C . 18703 1 763 . 1 1 61 61 GLU CA C 13 60.104 0.000 . 1 . . . . 61 GLU CA . 18703 1 764 . 1 1 61 61 GLU CB C 13 29.864 0.000 . 1 . . . . 61 GLU CB . 18703 1 765 . 1 1 61 61 GLU CG C 13 37.132 0.000 . 1 . . . . 61 GLU CG . 18703 1 766 . 1 1 61 61 GLU N N 15 118.844 0.000 . 1 . . . . 61 GLU N . 18703 1 767 . 1 1 62 62 GLU H H 1 8.032 0.000 . 1 . . . . 62 GLU H . 18703 1 768 . 1 1 62 62 GLU HA H 1 3.990 0.000 . 1 . . . . 62 GLU HA . 18703 1 769 . 1 1 62 62 GLU HB2 H 1 2.099 0.000 . 2 . . . . 62 GLU HB2 . 18703 1 770 . 1 1 62 62 GLU HB3 H 1 2.186 0.000 . 2 . . . . 62 GLU HB3 . 18703 1 771 . 1 1 62 62 GLU HG2 H 1 2.340 0.000 . 2 . . . . 62 GLU HG2 . 18703 1 772 . 1 1 62 62 GLU HG3 H 1 2.447 0.000 . 2 . . . . 62 GLU HG3 . 18703 1 773 . 1 1 62 62 GLU C C 13 178.847 0.000 . 1 . . . . 62 GLU C . 18703 1 774 . 1 1 62 62 GLU CA C 13 59.067 0.000 . 1 . . . . 62 GLU CA . 18703 1 775 . 1 1 62 62 GLU CB C 13 29.440 0.000 . 1 . . . . 62 GLU CB . 18703 1 776 . 1 1 62 62 GLU CG C 13 36.308 0.000 . 1 . . . . 62 GLU CG . 18703 1 777 . 1 1 62 62 GLU N N 15 117.659 0.000 . 1 . . . . 62 GLU N . 18703 1 778 . 1 1 63 63 GLU H H 1 7.958 0.000 . 1 . . . . 63 GLU H . 18703 1 779 . 1 1 63 63 GLU HA H 1 4.012 0.000 . 1 . . . . 63 GLU HA . 18703 1 780 . 1 1 63 63 GLU HB2 H 1 2.080 0.000 . 2 . . . . 63 GLU HB2 . 18703 1 781 . 1 1 63 63 GLU HB3 H 1 2.229 0.000 . 2 . . . . 63 GLU HB3 . 18703 1 782 . 1 1 63 63 GLU HG2 H 1 2.306 0.000 . 2 . . . . 63 GLU HG2 . 18703 1 783 . 1 1 63 63 GLU HG3 H 1 2.306 0.000 . 2 . . . . 63 GLU HG3 . 18703 1 784 . 1 1 63 63 GLU C C 13 179.784 0.000 . 1 . . . . 63 GLU C . 18703 1 785 . 1 1 63 63 GLU CA C 13 59.300 0.000 . 1 . . . . 63 GLU CA . 18703 1 786 . 1 1 63 63 GLU CB C 13 29.728 0.000 . 1 . . . . 63 GLU CB . 18703 1 787 . 1 1 63 63 GLU CG C 13 36.303 0.000 . 1 . . . . 63 GLU CG . 18703 1 788 . 1 1 63 63 GLU N N 15 119.290 0.000 . 1 . . . . 63 GLU N . 18703 1 789 . 1 1 64 64 ILE H H 1 8.160 0.000 . 1 . . . . 64 ILE H . 18703 1 790 . 1 1 64 64 ILE HA H 1 3.711 0.000 . 1 . . . . 64 ILE HA . 18703 1 791 . 1 1 64 64 ILE HB H 1 1.942 0.000 . 1 . . . . 64 ILE HB . 18703 1 792 . 1 1 64 64 ILE HG12 H 1 1.082 0.000 . 2 . . . . 64 ILE HG12 . 18703 1 793 . 1 1 64 64 ILE HG13 H 1 1.790 0.000 . 2 . . . . 64 ILE HG13 . 18703 1 794 . 1 1 64 64 ILE HG21 H 1 0.910 0.000 . 1 . . . . 64 ILE HG2 . 18703 1 795 . 1 1 64 64 ILE HG22 H 1 0.910 0.000 . 1 . . . . 64 ILE HG2 . 18703 1 796 . 1 1 64 64 ILE HG23 H 1 0.910 0.000 . 1 . . . . 64 ILE HG2 . 18703 1 797 . 1 1 64 64 ILE HD11 H 1 0.833 0.000 . 1 . . . . 64 ILE HD1 . 18703 1 798 . 1 1 64 64 ILE HD12 H 1 0.833 0.000 . 1 . . . . 64 ILE HD1 . 18703 1 799 . 1 1 64 64 ILE HD13 H 1 0.833 0.000 . 1 . . . . 64 ILE HD1 . 18703 1 800 . 1 1 64 64 ILE C C 13 177.655 0.000 . 1 . . . . 64 ILE C . 18703 1 801 . 1 1 64 64 ILE CA C 13 64.256 0.000 . 1 . . . . 64 ILE CA . 18703 1 802 . 1 1 64 64 ILE CB C 13 38.002 0.000 . 1 . . . . 64 ILE CB . 18703 1 803 . 1 1 64 64 ILE CG1 C 13 30.344 0.000 . 1 . . . . 64 ILE CG1 . 18703 1 804 . 1 1 64 64 ILE CG2 C 13 17.630 0.000 . 1 . . . . 64 ILE CG2 . 18703 1 805 . 1 1 64 64 ILE CD1 C 13 15.146 0.000 . 1 . . . . 64 ILE CD . 18703 1 806 . 1 1 64 64 ILE N N 15 118.453 0.000 . 1 . . . . 64 ILE N . 18703 1 807 . 1 1 65 65 LYS H H 1 7.664 0.000 . 1 . . . . 65 LYS H . 18703 1 808 . 1 1 65 65 LYS HA H 1 4.111 0.000 . 1 . . . . 65 LYS HA . 18703 1 809 . 1 1 65 65 LYS HB2 H 1 1.936 0.000 . 2 . . . . 65 LYS HB2 . 18703 1 810 . 1 1 65 65 LYS HB3 H 1 1.936 0.000 . 2 . . . . 65 LYS HB3 . 18703 1 811 . 1 1 65 65 LYS HG2 H 1 1.503 0.000 . 2 . . . . 65 LYS HG2 . 18703 1 812 . 1 1 65 65 LYS HG3 H 1 1.503 0.000 . 2 . . . . 65 LYS HG3 . 18703 1 813 . 1 1 65 65 LYS HD2 H 1 1.680 0.000 . 2 . . . . 65 LYS HD2 . 18703 1 814 . 1 1 65 65 LYS HD3 H 1 1.680 0.000 . 2 . . . . 65 LYS HD3 . 18703 1 815 . 1 1 65 65 LYS HE2 H 1 2.952 0.000 . 2 . . . . 65 LYS HE2 . 18703 1 816 . 1 1 65 65 LYS HE3 H 1 2.952 0.000 . 2 . . . . 65 LYS HE3 . 18703 1 817 . 1 1 65 65 LYS C C 13 177.076 0.000 . 1 . . . . 65 LYS C . 18703 1 818 . 1 1 65 65 LYS CA C 13 58.421 0.000 . 1 . . . . 65 LYS CA . 18703 1 819 . 1 1 65 65 LYS CB C 13 32.639 0.000 . 1 . . . . 65 LYS CB . 18703 1 820 . 1 1 65 65 LYS CG C 13 25.180 0.000 . 1 . . . . 65 LYS CG . 18703 1 821 . 1 1 65 65 LYS CD C 13 29.475 0.000 . 1 . . . . 65 LYS CD . 18703 1 822 . 1 1 65 65 LYS CE C 13 41.907 0.000 . 1 . . . . 65 LYS CE . 18703 1 823 . 1 1 65 65 LYS N N 15 118.871 0.000 . 1 . . . . 65 LYS N . 18703 1 824 . 1 1 66 66 LYS H H 1 7.246 0.000 . 1 . . . . 66 LYS H . 18703 1 825 . 1 1 66 66 LYS HA H 1 4.320 0.000 . 1 . . . . 66 LYS HA . 18703 1 826 . 1 1 66 66 LYS HB2 H 1 1.804 0.000 . 2 . . . . 66 LYS HB2 . 18703 1 827 . 1 1 66 66 LYS HB3 H 1 2.028 0.000 . 2 . . . . 66 LYS HB3 . 18703 1 828 . 1 1 66 66 LYS HG2 H 1 1.467 0.000 . 2 . . . . 66 LYS HG2 . 18703 1 829 . 1 1 66 66 LYS HG3 H 1 1.629 0.000 . 2 . . . . 66 LYS HG3 . 18703 1 830 . 1 1 66 66 LYS HD2 H 1 1.701 0.000 . 2 . . . . 66 LYS HD2 . 18703 1 831 . 1 1 66 66 LYS HD3 H 1 1.701 0.000 . 2 . . . . 66 LYS HD3 . 18703 1 832 . 1 1 66 66 LYS HE2 H 1 2.991 0.000 . 2 . . . . 66 LYS HE2 . 18703 1 833 . 1 1 66 66 LYS HE3 H 1 2.991 0.000 . 2 . . . . 66 LYS HE3 . 18703 1 834 . 1 1 66 66 LYS C C 13 175.897 0.000 . 1 . . . . 66 LYS C . 18703 1 835 . 1 1 66 66 LYS CA C 13 56.352 0.000 . 1 . . . . 66 LYS CA . 18703 1 836 . 1 1 66 66 LYS CB C 13 33.024 0.000 . 1 . . . . 66 LYS CB . 18703 1 837 . 1 1 66 66 LYS CG C 13 25.085 0.000 . 1 . . . . 66 LYS CG . 18703 1 838 . 1 1 66 66 LYS CD C 13 29.180 0.000 . 1 . . . . 66 LYS CD . 18703 1 839 . 1 1 66 66 LYS CE C 13 42.428 0.000 . 1 . . . . 66 LYS CE . 18703 1 840 . 1 1 66 66 LYS N N 15 116.944 0.000 . 1 . . . . 66 LYS N . 18703 1 841 . 1 1 67 67 LEU H H 1 7.220 0.000 . 1 . . . . 67 LEU H . 18703 1 842 . 1 1 67 67 LEU HA H 1 4.082 0.000 . 1 . . . . 67 LEU HA . 18703 1 843 . 1 1 67 67 LEU HB2 H 1 1.594 0.000 . 2 . . . . 67 LEU HB2 . 18703 1 844 . 1 1 67 67 LEU HB3 H 1 1.764 0.000 . 2 . . . . 67 LEU HB3 . 18703 1 845 . 1 1 67 67 LEU HG H 1 1.827 0.000 . 1 . . . . 67 LEU HG . 18703 1 846 . 1 1 67 67 LEU HD11 H 1 0.912 0.000 . 1 . . . . 67 LEU HD1 . 18703 1 847 . 1 1 67 67 LEU HD12 H 1 0.912 0.000 . 1 . . . . 67 LEU HD1 . 18703 1 848 . 1 1 67 67 LEU HD13 H 1 0.912 0.000 . 1 . . . . 67 LEU HD1 . 18703 1 849 . 1 1 67 67 LEU HD21 H 1 0.850 0.000 . 1 . . . . 67 LEU HD2 . 18703 1 850 . 1 1 67 67 LEU HD22 H 1 0.850 0.000 . 1 . . . . 67 LEU HD2 . 18703 1 851 . 1 1 67 67 LEU HD23 H 1 0.850 0.000 . 1 . . . . 67 LEU HD2 . 18703 1 852 . 1 1 67 67 LEU CA C 13 57.117 0.000 . 1 . . . . 67 LEU CA . 18703 1 853 . 1 1 67 67 LEU CB C 13 42.999 0.000 . 1 . . . . 67 LEU CB . 18703 1 854 . 1 1 67 67 LEU CG C 13 26.912 0.000 . 1 . . . . 67 LEU CG . 18703 1 855 . 1 1 67 67 LEU CD1 C 13 26.448 0.000 . 1 . . . . 67 LEU CD1 . 18703 1 856 . 1 1 67 67 LEU CD2 C 13 23.228 0.000 . 1 . . . . 67 LEU CD2 . 18703 1 857 . 1 1 67 67 LEU N N 15 126.471 0.000 . 1 . . . . 67 LEU N . 18703 1 858 . 2 2 1 1 HTS H4 H 1 6.817 0.000 . 1 . . . . 1 HTS H4 . 18703 1 859 . 2 2 1 1 HTS H6 H 1 6.937 0.000 . 1 . . . . 1 HTS H6 . 18703 1 860 . 2 2 1 1 HTS H5 H 1 7.162 0.000 . 1 . . . . 1 HTS H5 . 18703 1 861 . 2 2 1 1 HTS H3 H 1 7.514 0.000 . 1 . . . . 1 HTS H3 . 18703 1 stop_ save_