data_5003 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5003 _Entry.Title ; Backbone Sequential Resonance Assignments of Yeast iso-2 Cytochrome c, Reduced and Oxidized forms ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2001-04-27 _Entry.Accession_date 2001-04-27 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Maria Benavides-Garcia . G. . 5003 2 Edna Rivera . V. . 5003 3 William Ramos . . . 5003 4 Andrew Hinck . P. . 5003 5 Barry Nall . T. . 5003 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5003 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 368 5003 '13C chemical shifts' 428 5003 '15N chemical shifts' 105 5003 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 . . 2002-06-26 . update author 'Update the chemical shift table.' 5003 2 . . 2002-04-05 . original author 'Original release.' 5003 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5005 'oxidized form' 5003 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5003 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21882793 _Citation.DOI . _Citation.PubMed_ID 11885986 _Citation.Full_citation . _Citation.Title ; Letter to the Editor: Backbone Sequential Resonance Assignments of Yeast iso-2 Cytochrome c, Reduced and Oxidized forms ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of Biomolecular NMR' _Citation.Journal_volume 22 _Citation.Journal_issue 1 _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 93 _Citation.Page_last 94 _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 Maria Benavides-Garcia . G. . 5003 1 2 Edna Rivera . V. . 5003 1 3 William Ramos . . . 5003 1 4 Andrew Hinck . P. . 5003 1 5 Barry Nall . T. . 5003 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Cytochrome c' 5003 1 'NMR assignments' 5003 1 'heme protein' 5003 1 'yeast iso-2' 5003 1 'E. coli expression' 5003 1 stop_ save_ save_ref_NMRPipe _Citation.Sf_category citations _Citation.Sf_framecode ref_NMRPipe _Citation.Entry_ID 5003 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 96088118 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes' _Citation.Status . _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue 3 _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 277 _Citation.Page_last 293 _Citation.Year 1995 _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 F. Delaglio . . . 5003 2 2 S. Grzesiek . . . 5003 2 3 G. Vuister . W. . 5003 2 4 G. Zhu . . . 5003 2 5 J. Pfeifer . . . 5003 2 6 A. Bax . . . 5003 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_yeast_iso-2_cyt_c _Assembly.Sf_category assembly _Assembly.Sf_framecode system_yeast_iso-2_cyt_c _Assembly.Entry_ID 5003 _Assembly.ID 1 _Assembly.Name 'reduced yeast iso-2 cytochrome c' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5003 1 stop_ 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 'yeast iso-2 cyt c' 1 $cyt_c . . . native . . . . . 5003 1 2 'reduced heme' 2 $HEC . . . native . . . . . 5003 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 'metal coordination' single . 1 . 1 MET 89 89 SD . 2 . 2 HEC 1 1 FE . . . . . . . . . . 5003 1 2 'metal coordination' single . 1 . 1 HIS 27 27 . . 2 . 2 HEC 1 1 FE . . . . . . . . . . 5003 1 3 thioester single . 1 . 1 CYS 23 23 SG . 2 . 2 HEC 1 1 CAB . . . . . . . . . . 5003 1 4 thioester single . 1 . 1 CYS 26 26 SG . 2 . 2 HEC 1 1 CAC . . . . . . . . . . 5003 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'reduced yeast iso-2 cytochrome c' system 5003 1 'yeast iso-2 cyt c' abbreviation 5003 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron transfer protein' 5003 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cyt_c _Entity.Sf_category entity _Entity.Sf_framecode cyt_c _Entity.Entry_ID 5003 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'yeast iso-2 cytochrome c, reduced form' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AKESTGFKPGSAKKGATLFK TRCQQCHTIEEGGPNKVGPN LHGIFGRHSGQVKGYSYTDA NINKNVKWDEDSMSEYLTNP AKYIPGTKMAFAGLKKEKDR NDLITYMTKAAK ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 112 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12958 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Protein is in its reduced state, which means that the Iron in the heme group is in the oxidation state +2 It has a K72A mutation (residue number is as in _Residue_author_seq_code below) ; _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . REF NP_010875 . 'Cytochrome c isoform 2' . . . . . 100.00 113 99.11 99.11 7.64e-60 . . . . 5003 1 . . SWISS-PROT P00045 . 'Cytochrome c iso-2' . . . . . 100.00 113 99.11 99.11 7.64e-60 . . . . 5003 1 . . GenBank AAD13974 . 'Unknown [Saccharomyces cerevisiae]' . . . . . 100.00 113 99.11 99.11 7.64e-60 . . . . 5003 1 . . GenBank AAT93051 . 'YEL039C [Saccharomyces cerevisiae]' . . . . . 100.00 113 99.11 99.11 7.64e-60 . . . . 5003 1 . . GenBank AAB59339 . 'iso-2-cytochrome c' . . . . . 100.00 113 99.11 99.11 7.64e-60 . . . . 5003 1 . . GenBank AAB65003 . 'Cyc7p: cytochrome c, isoform-2 [Saccharomyces cerevisiae]' . . . . . 100.00 113 99.11 99.11 7.64e-60 . . . . 5003 1 . . EMBL CAA24606 . 'unnamed protein product [Saccharomyces cerevisiae]' . . . . . 100.00 113 99.11 99.11 7.64e-60 . . . . 5003 1 . . GenBank AAA34940 . 'cytochrome c isozyme' . . . . . 100.00 113 99.11 99.11 7.64e-60 . . . . 5003 1 . . PDB 1YTC . 'Thermodynamic Cycles As Probes Of Structure-Function Relationships In Unfolded Proteins' . . . . . 100.00 112 98.21 98.21 7.90e-59 . . . . 5003 1 . . PDB 3CXH . 'Structure Of Yeast Complex Iii With Isoform-2 Cytochrome C' . . . . . 100.00 112 99.11 99.11 7.90e-60 . . . . 5003 1 . . BMRB 5005 . 'yeast iso-2 cytochrome c, oxidized form' . . . . . 100.00 112 100.00 100.00 2.13e-60 . . . . 5003 1 . . PDB 1YEA . 'Structure Determination And Analysis Of Yeast Iso-2- Cytochrome C And A Composite Mutant Protein' . . . . . 100.00 112 99.11 99.11 7.51e-60 . . . . 5003 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'yeast iso-2 cytochrome c, reduced form' common 5003 1 K72A variant 5003 1 'cyt c' abbreviation 5003 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 -9 ALA . 5003 1 2 -8 LYS . 5003 1 3 -7 GLU . 5003 1 4 -6 SER . 5003 1 5 -5 THR . 5003 1 6 -4 GLY . 5003 1 7 -3 PHE . 5003 1 8 -2 LYS . 5003 1 9 -1 PRO . 5003 1 10 1 GLY . 5003 1 11 2 SER . 5003 1 12 3 ALA . 5003 1 13 4 LYS . 5003 1 14 5 LYS . 5003 1 15 6 GLY . 5003 1 16 7 ALA . 5003 1 17 8 THR . 5003 1 18 9 LEU . 5003 1 19 10 PHE . 5003 1 20 11 LYS . 5003 1 21 12 THR . 5003 1 22 13 ARG . 5003 1 23 14 CYS . 5003 1 24 15 GLN . 5003 1 25 16 GLN . 5003 1 26 17 CYS . 5003 1 27 18 HIS . 5003 1 28 19 THR . 5003 1 29 20 ILE . 5003 1 30 21 GLU . 5003 1 31 22 GLU . 5003 1 32 23 GLY . 5003 1 33 24 GLY . 5003 1 34 25 PRO . 5003 1 35 26 ASN . 5003 1 36 27 LYS . 5003 1 37 28 VAL . 5003 1 38 29 GLY . 5003 1 39 30 PRO . 5003 1 40 31 ASN . 5003 1 41 32 LEU . 5003 1 42 33 HIS . 5003 1 43 34 GLY . 5003 1 44 35 ILE . 5003 1 45 36 PHE . 5003 1 46 37 GLY . 5003 1 47 38 ARG . 5003 1 48 39 HIS . 5003 1 49 40 SER . 5003 1 50 41 GLY . 5003 1 51 42 GLN . 5003 1 52 43 VAL . 5003 1 53 44 LYS . 5003 1 54 45 GLY . 5003 1 55 46 TYR . 5003 1 56 47 SER . 5003 1 57 48 TYR . 5003 1 58 49 THR . 5003 1 59 50 ASP . 5003 1 60 51 ALA . 5003 1 61 52 ASN . 5003 1 62 53 ILE . 5003 1 63 54 ASN . 5003 1 64 55 LYS . 5003 1 65 56 ASN . 5003 1 66 57 VAL . 5003 1 67 58 LYS . 5003 1 68 59 TRP . 5003 1 69 60 ASP . 5003 1 70 61 GLU . 5003 1 71 62 ASP . 5003 1 72 63 SER . 5003 1 73 64 MET . 5003 1 74 65 SER . 5003 1 75 66 GLU . 5003 1 76 67 TYR . 5003 1 77 68 LEU . 5003 1 78 69 THR . 5003 1 79 70 ASN . 5003 1 80 71 PRO . 5003 1 81 72 ALA . 5003 1 82 73 LYS . 5003 1 83 74 TYR . 5003 1 84 75 ILE . 5003 1 85 76 PRO . 5003 1 86 77 GLY . 5003 1 87 78 THR . 5003 1 88 79 LYS . 5003 1 89 80 MET . 5003 1 90 81 ALA . 5003 1 91 82 PHE . 5003 1 92 83 ALA . 5003 1 93 84 GLY . 5003 1 94 85 LEU . 5003 1 95 86 LYS . 5003 1 96 87 LYS . 5003 1 97 88 GLU . 5003 1 98 89 LYS . 5003 1 99 90 ASP . 5003 1 100 91 ARG . 5003 1 101 92 ASN . 5003 1 102 93 ASP . 5003 1 103 94 LEU . 5003 1 104 95 ILE . 5003 1 105 96 THR . 5003 1 106 97 TYR . 5003 1 107 98 MET . 5003 1 108 99 THR . 5003 1 109 100 LYS . 5003 1 110 101 ALA . 5003 1 111 102 ALA . 5003 1 112 103 LYS . 5003 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 . ALA 1 1 5003 1 . LYS 2 2 5003 1 . GLU 3 3 5003 1 . SER 4 4 5003 1 . THR 5 5 5003 1 . GLY 6 6 5003 1 . PHE 7 7 5003 1 . LYS 8 8 5003 1 . PRO 9 9 5003 1 . GLY 10 10 5003 1 . SER 11 11 5003 1 . ALA 12 12 5003 1 . LYS 13 13 5003 1 . LYS 14 14 5003 1 . GLY 15 15 5003 1 . ALA 16 16 5003 1 . THR 17 17 5003 1 . LEU 18 18 5003 1 . PHE 19 19 5003 1 . LYS 20 20 5003 1 . THR 21 21 5003 1 . ARG 22 22 5003 1 . CYS 23 23 5003 1 . GLN 24 24 5003 1 . GLN 25 25 5003 1 . CYS 26 26 5003 1 . HIS 27 27 5003 1 . THR 28 28 5003 1 . ILE 29 29 5003 1 . GLU 30 30 5003 1 . GLU 31 31 5003 1 . GLY 32 32 5003 1 . GLY 33 33 5003 1 . PRO 34 34 5003 1 . ASN 35 35 5003 1 . LYS 36 36 5003 1 . VAL 37 37 5003 1 . GLY 38 38 5003 1 . PRO 39 39 5003 1 . ASN 40 40 5003 1 . LEU 41 41 5003 1 . HIS 42 42 5003 1 . GLY 43 43 5003 1 . ILE 44 44 5003 1 . PHE 45 45 5003 1 . GLY 46 46 5003 1 . ARG 47 47 5003 1 . HIS 48 48 5003 1 . SER 49 49 5003 1 . GLY 50 50 5003 1 . GLN 51 51 5003 1 . VAL 52 52 5003 1 . LYS 53 53 5003 1 . GLY 54 54 5003 1 . TYR 55 55 5003 1 . SER 56 56 5003 1 . TYR 57 57 5003 1 . THR 58 58 5003 1 . ASP 59 59 5003 1 . ALA 60 60 5003 1 . ASN 61 61 5003 1 . ILE 62 62 5003 1 . ASN 63 63 5003 1 . LYS 64 64 5003 1 . ASN 65 65 5003 1 . VAL 66 66 5003 1 . LYS 67 67 5003 1 . TRP 68 68 5003 1 . ASP 69 69 5003 1 . GLU 70 70 5003 1 . ASP 71 71 5003 1 . SER 72 72 5003 1 . MET 73 73 5003 1 . SER 74 74 5003 1 . GLU 75 75 5003 1 . TYR 76 76 5003 1 . LEU 77 77 5003 1 . THR 78 78 5003 1 . ASN 79 79 5003 1 . PRO 80 80 5003 1 . ALA 81 81 5003 1 . LYS 82 82 5003 1 . TYR 83 83 5003 1 . ILE 84 84 5003 1 . PRO 85 85 5003 1 . GLY 86 86 5003 1 . THR 87 87 5003 1 . LYS 88 88 5003 1 . MET 89 89 5003 1 . ALA 90 90 5003 1 . PHE 91 91 5003 1 . ALA 92 92 5003 1 . GLY 93 93 5003 1 . LEU 94 94 5003 1 . LYS 95 95 5003 1 . LYS 96 96 5003 1 . GLU 97 97 5003 1 . LYS 98 98 5003 1 . ASP 99 99 5003 1 . ARG 100 100 5003 1 . ASN 101 101 5003 1 . ASP 102 102 5003 1 . LEU 103 103 5003 1 . ILE 104 104 5003 1 . THR 105 105 5003 1 . TYR 106 106 5003 1 . MET 107 107 5003 1 . THR 108 108 5003 1 . LYS 109 109 5003 1 . ALA 110 110 5003 1 . ALA 111 111 5003 1 . LYS 112 112 5003 1 stop_ save_ save_HEC _Entity.Sf_category entity _Entity.Sf_framecode HEC _Entity.Entry_ID 5003 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEC _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEC . 5003 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 5003 _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 $cyt_c . 4932 organism . 'Saccharomyces cerevisiae' 'Baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 5003 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 5003 _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 $cyt_c . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli K12 BL21(DE3) . . . . . . . . . . . plasmid . . pERICYC7 . . . 'Succcessful expression required coexpression of cytochrome c heme lyase' . . 5003 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC _Chem_comp.Entry_ID 5003 _Chem_comp.ID HEC _Chem_comp.Provenance . _Chem_comp.Name 'HEME C' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEC _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1DY7 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jun 8 16:15:05 2011 ; _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 O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C SMILES ACDLabs 10.04 5003 HEC C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES_CANONICAL CACTVS 3.341 5003 HEC CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES CACTVS 3.341 5003 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5003 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 5003 HEC InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; InChI InChI 1.03 5003 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 5003 HEC 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 {3,3'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron 'SYSTEMATIC NAME' ACDLabs 10.04 5003 HEC 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 FE . FE . . FE . . N 0 . . . . no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 5003 HEC CHA . CHA . . C . . N 0 . . . . no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 5003 HEC CHB . CHB . . C . . N 0 . . . . no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 5003 HEC CHC . CHC . . C . . N 0 . . . . no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 5003 HEC CHD . CHD . . C . . N 0 . . . . no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 5003 HEC NA . NA . . N . . N 0 . . . . yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 5003 HEC C1A . C1A . . C . . N 0 . . . . yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 5003 HEC C2A . C2A . . C . . N 0 . . . . yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 5003 HEC C3A . C3A . . C . . N 0 . . . . yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 5003 HEC C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 5003 HEC CMA . CMA . . C . . N 0 . . . . no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 5003 HEC CAA . CAA . . C . . N 0 . . . . no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 5003 HEC CBA . CBA . . C . . N 0 . . . . no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 5003 HEC CGA . CGA . . C . . N 0 . . . . no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 5003 HEC O1A . O1A . . O . . N 0 . . . . no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 5003 HEC O2A . O2A . . O . . N 0 . . . . no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 5003 HEC NB . NB . . N . . N 0 . . . . yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 5003 HEC C1B . C1B . . C . . N 0 . . . . yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 5003 HEC C2B . C2B . . C . . N 0 . . . . yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 5003 HEC C3B . C3B . . C . . N 0 . . . . yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 5003 HEC C4B . C4B . . C . . N 0 . . . . yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 5003 HEC CMB . CMB . . C . . N 0 . . . . no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 5003 HEC CAB . CAB . . C . . N 0 . . . . no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 5003 HEC CBB . CBB . . C . . N 0 . . . . no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 5003 HEC NC . NC . . N . . N 0 . . . . yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 5003 HEC C1C . C1C . . C . . N 0 . . . . yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 5003 HEC C2C . C2C . . C . . N 0 . . . . yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 5003 HEC C3C . C3C . . C . . N 0 . . . . yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 5003 HEC C4C . C4C . . C . . N 0 . . . . yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 5003 HEC CMC . CMC . . C . . N 0 . . . . no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 5003 HEC CAC . CAC . . C . . N 0 . . . . no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 5003 HEC CBC . CBC . . C . . N 0 . . . . no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 5003 HEC ND . ND . . N . . N 0 . . . . yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 5003 HEC C1D . C1D . . C . . N 0 . . . . yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 5003 HEC C2D . C2D . . C . . N 0 . . . . yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 5003 HEC C3D . C3D . . C . . N 0 . . . . yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 5003 HEC C4D . C4D . . C . . N 0 . . . . yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 5003 HEC CMD . CMD . . C . . N 0 . . . . no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 5003 HEC CAD . CAD . . C . . N 0 . . . . no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 5003 HEC CBD . CBD . . C . . N 0 . . . . no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 5003 HEC CGD . CGD . . C . . N 0 . . . . no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 5003 HEC O1D . O1D . . O . . N 0 . . . . no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 5003 HEC O2D . O2D . . O . . N 0 . . . . no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 5003 HEC HHA . HHA . . H . . N 0 . . . . no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 5003 HEC HHB . HHB . . H . . N 0 . . . . no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 5003 HEC HHC . HHC . . H . . N 0 . . . . no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 5003 HEC HHD . HHD . . H . . N 0 . . . . no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 5003 HEC HMA1 . HMA1 . . H . . N 0 . . . . no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 5003 HEC HMA2 . HMA2 . . H . . N 0 . . . . no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 5003 HEC HMA3 . HMA3 . . H . . N 0 . . . . no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 5003 HEC HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 5003 HEC HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 5003 HEC HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 5003 HEC HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 5003 HEC H2A . H2A . . H . . N 0 . . . . no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 5003 HEC HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 5003 HEC HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 5003 HEC HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 5003 HEC HAB . HAB . . H . . N 0 . . . . no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 5003 HEC HBB1 . HBB1 . . H . . N 0 . . . . no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 5003 HEC HBB2 . HBB2 . . H . . N 0 . . . . no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 5003 HEC HBB3 . HBB3 . . H . . N 0 . . . . no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 5003 HEC HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 5003 HEC HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 5003 HEC HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 5003 HEC HAC . HAC . . H . . N 0 . . . . no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 5003 HEC HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 5003 HEC HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 5003 HEC HBC3 . HBC3 . . H . . N 0 . . . . no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 5003 HEC HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 5003 HEC HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 5003 HEC HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 5003 HEC HAD1 . HAD1 . . H . . N 0 . . . . no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 5003 HEC HAD2 . HAD2 . . H . . N 0 . . . . no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 5003 HEC HBD1 . HBD1 . . H . . N 0 . . . . no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 5003 HEC HBD2 . HBD2 . . H . . N 0 . . . . no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 5003 HEC H2D . H2D . . H . . N 0 . . . . no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 5003 HEC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE NA no N 1 . 5003 HEC 2 . SING FE NB no N 2 . 5003 HEC 3 . SING FE NC no N 3 . 5003 HEC 4 . SING FE ND no N 4 . 5003 HEC 5 . DOUB CHA C1A no N 5 . 5003 HEC 6 . SING CHA C4D no N 6 . 5003 HEC 7 . SING CHA HHA no N 7 . 5003 HEC 8 . DOUB CHB C4A no N 8 . 5003 HEC 9 . SING CHB C1B no N 9 . 5003 HEC 10 . SING CHB HHB no N 10 . 5003 HEC 11 . DOUB CHC C4B no N 11 . 5003 HEC 12 . SING CHC C1C no N 12 . 5003 HEC 13 . SING CHC HHC no N 13 . 5003 HEC 14 . DOUB CHD C4C no N 14 . 5003 HEC 15 . SING CHD C1D no N 15 . 5003 HEC 16 . SING CHD HHD no N 16 . 5003 HEC 17 . SING NA C1A yes N 17 . 5003 HEC 18 . SING NA C4A yes N 18 . 5003 HEC 19 . SING C1A C2A yes N 19 . 5003 HEC 20 . DOUB C2A C3A yes N 20 . 5003 HEC 21 . SING C2A CAA no N 21 . 5003 HEC 22 . SING C3A C4A yes N 22 . 5003 HEC 23 . SING C3A CMA no N 23 . 5003 HEC 24 . SING CMA HMA1 no N 24 . 5003 HEC 25 . SING CMA HMA2 no N 25 . 5003 HEC 26 . SING CMA HMA3 no N 26 . 5003 HEC 27 . SING CAA CBA no N 27 . 5003 HEC 28 . SING CAA HAA1 no N 28 . 5003 HEC 29 . SING CAA HAA2 no N 29 . 5003 HEC 30 . SING CBA CGA no N 30 . 5003 HEC 31 . SING CBA HBA1 no N 31 . 5003 HEC 32 . SING CBA HBA2 no N 32 . 5003 HEC 33 . DOUB CGA O1A no N 33 . 5003 HEC 34 . SING CGA O2A no N 34 . 5003 HEC 35 . SING O2A H2A no N 35 . 5003 HEC 36 . SING NB C1B yes N 36 . 5003 HEC 37 . SING NB C4B yes N 37 . 5003 HEC 38 . DOUB C1B C2B yes N 38 . 5003 HEC 39 . SING C2B C3B yes N 39 . 5003 HEC 40 . SING C2B CMB no N 40 . 5003 HEC 41 . SING C3B C4B yes N 41 . 5003 HEC 42 . DOUB C3B CAB no E 42 . 5003 HEC 43 . SING CMB HMB1 no N 43 . 5003 HEC 44 . SING CMB HMB2 no N 44 . 5003 HEC 45 . SING CMB HMB3 no N 45 . 5003 HEC 46 . SING CAB CBB no N 46 . 5003 HEC 47 . SING CAB HAB no N 47 . 5003 HEC 48 . SING CBB HBB1 no N 48 . 5003 HEC 49 . SING CBB HBB2 no N 49 . 5003 HEC 50 . SING CBB HBB3 no N 50 . 5003 HEC 51 . SING NC C1C yes N 51 . 5003 HEC 52 . SING NC C4C yes N 52 . 5003 HEC 53 . DOUB C1C C2C yes N 53 . 5003 HEC 54 . SING C2C C3C yes N 54 . 5003 HEC 55 . SING C2C CMC no N 55 . 5003 HEC 56 . SING C3C C4C yes N 56 . 5003 HEC 57 . DOUB C3C CAC no E 57 . 5003 HEC 58 . SING CMC HMC1 no N 58 . 5003 HEC 59 . SING CMC HMC2 no N 59 . 5003 HEC 60 . SING CMC HMC3 no N 60 . 5003 HEC 61 . SING CAC CBC no N 61 . 5003 HEC 62 . SING CAC HAC no N 62 . 5003 HEC 63 . SING CBC HBC1 no N 63 . 5003 HEC 64 . SING CBC HBC2 no N 64 . 5003 HEC 65 . SING CBC HBC3 no N 65 . 5003 HEC 66 . SING ND C1D yes N 66 . 5003 HEC 67 . SING ND C4D yes N 67 . 5003 HEC 68 . DOUB C1D C2D yes N 68 . 5003 HEC 69 . SING C2D C3D yes N 69 . 5003 HEC 70 . SING C2D CMD no N 70 . 5003 HEC 71 . DOUB C3D C4D yes N 71 . 5003 HEC 72 . SING C3D CAD no N 72 . 5003 HEC 73 . SING CMD HMD1 no N 73 . 5003 HEC 74 . SING CMD HMD2 no N 74 . 5003 HEC 75 . SING CMD HMD3 no N 75 . 5003 HEC 76 . SING CAD CBD no N 76 . 5003 HEC 77 . SING CAD HAD1 no N 77 . 5003 HEC 78 . SING CAD HAD2 no N 78 . 5003 HEC 79 . SING CBD CGD no N 79 . 5003 HEC 80 . SING CBD HBD1 no N 80 . 5003 HEC 81 . SING CBD HBD2 no N 81 . 5003 HEC 82 . DOUB CGD O1D no N 82 . 5003 HEC 83 . SING CGD O2D no N 83 . 5003 HEC 84 . SING O2D H2D no N 84 . 5003 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample1 _Sample.Sf_category sample _Sample.Sf_framecode sample1 _Sample.Entry_ID 5003 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'yeast iso-2 cytochrome c, reduced form' '[U-13C; U-15N]' . . 1 $cyt_c . . 2.0 1.8 2.2 mM . . . . 5003 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition1 _Sample_condition_list.Entry_ID 5003 _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 pH 6.0 0.1 n/a 5003 1 temperature 293 1 K 5003 1 'ionic strength' 0.13 0.02 M 5003 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5003 _Software.ID 1 _Software.Name NMRPipe _Software.Version 1.8 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5003 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_NMRPipe 5003 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5003 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5003 _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 NMR_spectrometer Bruker AMX . 500 . . . 5003 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 5003 _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 'HSQC COSY' . . . . . . . . . . . 1 $sample1 . . . 1 $condition1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5003 1 2 HNCACB . . . . . . . . . . . 1 $sample1 . . . 1 $condition1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5003 1 3 C(CO)NH . . . . . . . . . . . 1 $sample1 . . . 1 $condition1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5003 1 4 HNCO . . . . . . . . . . . 1 $sample1 . . . 1 $condition1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5003 1 5 HN(CA)CO . . . . . . . . . . . 1 $sample1 . . . 1 $condition1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5003 1 6 HBHA(CO)NH . . . . . . . . . . . 1 $sample1 . . . 1 $condition1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5003 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5003 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 'HSQC COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRPipe _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5003 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRPipe _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5003 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name C(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRPipe _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5003 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRPipe _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5003 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HN(CA)CO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRPipe _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5003 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HBHA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRPipe _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5003 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.0 external_to_the_sample cylindrical parallel_to_Bo . . . . . . 5003 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.251449530 external_to_the_sample cylindrical parallel_to_Bo . . . . . . 5003 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.10132918 external_to_the_sample cylindrical parallel_to_Bo . . . . . . 5003 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_csr1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode csr1 _Assigned_chem_shift_list.Entry_ID 5003 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample1 . 5003 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.02 0.02 . 1 . . . . . . . . 5003 1 2 . 1 1 1 1 ALA HB1 H 1 1.43 0.02 . 1 . . . . . . . . 5003 1 3 . 1 1 1 1 ALA HB2 H 1 1.43 0.02 . 1 . . . . . . . . 5003 1 4 . 1 1 1 1 ALA HB3 H 1 1.43 0.02 . 1 . . . . . . . . 5003 1 5 . 1 1 1 1 ALA C C 13 173.80 0.40 . 1 . . . . . . . . 5003 1 6 . 1 1 1 1 ALA CA C 13 51.60 0.40 . 1 . . . . . . . . 5003 1 7 . 1 1 1 1 ALA CB C 13 19.30 0.40 . 1 . . . . . . . . 5003 1 8 . 1 1 2 2 LYS H H 1 8.60 0.02 . 1 . . . . . . . . 5003 1 9 . 1 1 2 2 LYS HA H 1 4.21 0.02 . 1 . . . . . . . . 5003 1 10 . 1 1 2 2 LYS HB2 H 1 1.71 0.02 . 1 . . . . . . . . 5003 1 11 . 1 1 2 2 LYS HB3 H 1 1.71 0.02 . 1 . . . . . . . . 5003 1 12 . 1 1 2 2 LYS C C 13 176.50 0.40 . 1 . . . . . . . . 5003 1 13 . 1 1 2 2 LYS CA C 13 56.50 0.40 . 1 . . . . . . . . 5003 1 14 . 1 1 2 2 LYS CB C 13 32.80 0.40 . 1 . . . . . . . . 5003 1 15 . 1 1 2 2 LYS CG C 13 24.40 0.40 . 1 . . . . . . . . 5003 1 16 . 1 1 2 2 LYS CD C 13 28.90 0.40 . 1 . . . . . . . . 5003 1 17 . 1 1 2 2 LYS CE C 13 41.90 0.40 . 1 . . . . . . . . 5003 1 18 . 1 1 2 2 LYS N N 15 120.90 0.25 . 1 . . . . . . . . 5003 1 19 . 1 1 3 3 GLU H H 1 8.60 0.02 . 1 . . . . . . . . 5003 1 20 . 1 1 3 3 GLU HA H 1 4.21 0.02 . 1 . . . . . . . . 5003 1 21 . 1 1 3 3 GLU HB2 H 1 1.90 0.02 . 1 . . . . . . . . 5003 1 22 . 1 1 3 3 GLU HB3 H 1 1.90 0.02 . 1 . . . . . . . . 5003 1 23 . 1 1 3 3 GLU C C 13 176.40 0.40 . 1 . . . . . . . . 5003 1 24 . 1 1 3 3 GLU CA C 13 56.50 0.40 . 1 . . . . . . . . 5003 1 25 . 1 1 3 3 GLU CB C 13 29.90 0.40 . 1 . . . . . . . . 5003 1 26 . 1 1 3 3 GLU CG C 13 35.40 0.40 . 1 . . . . . . . . 5003 1 27 . 1 1 3 3 GLU N N 15 122.70 0.25 . 1 . . . . . . . . 5003 1 28 . 1 1 4 4 SER H H 1 8.37 0.02 . 1 . . . . . . . . 5003 1 29 . 1 1 4 4 SER HA H 1 4.45 0.02 . 1 . . . . . . . . 5003 1 30 . 1 1 4 4 SER HB2 H 1 3.78 0.02 . 1 . . . . . . . . 5003 1 31 . 1 1 4 4 SER HB3 H 1 3.78 0.02 . 1 . . . . . . . . 5003 1 32 . 1 1 4 4 SER C C 13 174.80 0.40 . 1 . . . . . . . . 5003 1 33 . 1 1 4 4 SER CA C 13 57.80 0.40 . 1 . . . . . . . . 5003 1 34 . 1 1 4 4 SER CB C 13 63.60 0.40 . 1 . . . . . . . . 5003 1 35 . 1 1 4 4 SER N N 15 117.00 0.25 . 1 . . . . . . . . 5003 1 36 . 1 1 5 5 THR H H 1 8.35 0.02 . 1 . . . . . . . . 5003 1 37 . 1 1 5 5 THR HA H 1 4.33 0.02 . 1 . . . . . . . . 5003 1 38 . 1 1 5 5 THR HB H 1 4.20 0.02 . 1 . . . . . . . . 5003 1 39 . 1 1 5 5 THR C C 13 174.90 0.40 . 1 . . . . . . . . 5003 1 40 . 1 1 5 5 THR CA C 13 61.40 0.40 . 1 . . . . . . . . 5003 1 41 . 1 1 5 5 THR CB C 13 69.70 0.40 . 1 . . . . . . . . 5003 1 42 . 1 1 5 5 THR CG2 C 13 21.30 0.40 . 1 . . . . . . . . 5003 1 43 . 1 1 5 5 THR N N 15 115.70 0.25 . 1 . . . . . . . . 5003 1 44 . 1 1 6 6 GLY H H 1 8.32 0.02 . 1 . . . . . . . . 5003 1 45 . 1 1 6 6 GLY HA2 H 1 3.98 0.02 . 1 . . . . . . . . 5003 1 46 . 1 1 6 6 GLY HA3 H 1 3.98 0.02 . 1 . . . . . . . . 5003 1 47 . 1 1 6 6 GLY C C 13 173.50 0.40 . 1 . . . . . . . . 5003 1 48 . 1 1 6 6 GLY CA C 13 44.60 0.40 . 1 . . . . . . . . 5003 1 49 . 1 1 6 6 GLY N N 15 111.10 0.25 . 1 . . . . . . . . 5003 1 50 . 1 1 7 7 PHE H H 1 8.72 0.02 . 1 . . . . . . . . 5003 1 51 . 1 1 7 7 PHE HA H 1 4.40 0.02 . 1 . . . . . . . . 5003 1 52 . 1 1 7 7 PHE HB2 H 1 2.63 0.02 . 2 . . . . . . . . 5003 1 53 . 1 1 7 7 PHE HB3 H 1 2.92 0.02 . 2 . . . . . . . . 5003 1 54 . 1 1 7 7 PHE C C 13 175.20 0.40 . 1 . . . . . . . . 5003 1 55 . 1 1 7 7 PHE CA C 13 58.80 0.40 . 1 . . . . . . . . 5003 1 56 . 1 1 7 7 PHE CB C 13 39.60 0.40 . 1 . . . . . . . . 5003 1 57 . 1 1 7 7 PHE N N 15 122.00 0.25 . 1 . . . . . . . . 5003 1 58 . 1 1 8 8 LYS H H 1 6.41 0.02 . 1 . . . . . . . . 5003 1 59 . 1 1 8 8 LYS C C 13 175.20 0.40 . 1 . . . . . . . . 5003 1 60 . 1 1 8 8 LYS CA C 13 52.60 0.40 . 1 . . . . . . . . 5003 1 61 . 1 1 8 8 LYS CB C 13 34.10 0.40 . 1 . . . . . . . . 5003 1 62 . 1 1 8 8 LYS N N 15 128.30 0.25 . 1 . . . . . . . . 5003 1 63 . 1 1 9 9 PRO HA H 1 3.84 0.02 . 1 . . . . . . . . 5003 1 64 . 1 1 9 9 PRO HB2 H 1 1.76 0.02 . 2 . . . . . . . . 5003 1 65 . 1 1 9 9 PRO HB3 H 1 2.23 0.02 . 2 . . . . . . . . 5003 1 66 . 1 1 9 9 PRO C C 13 177.30 0.40 . 1 . . . . . . . . 5003 1 67 . 1 1 9 9 PRO CA C 13 63.20 0.40 . 1 . . . . . . . . 5003 1 68 . 1 1 9 9 PRO CB C 13 32.00 0.40 . 1 . . . . . . . . 5003 1 69 . 1 1 9 9 PRO CG C 13 27.30 0.40 . 1 . . . . . . . . 5003 1 70 . 1 1 9 9 PRO CD C 13 49.80 0.40 . 1 . . . . . . . . 5003 1 71 . 1 1 10 10 GLY H H 1 8.43 0.02 . 1 . . . . . . . . 5003 1 72 . 1 1 10 10 GLY HA2 H 1 3.93 0.02 . 2 . . . . . . . . 5003 1 73 . 1 1 10 10 GLY HA3 H 1 3.45 0.02 . 2 . . . . . . . . 5003 1 74 . 1 1 10 10 GLY C C 13 173.00 0.40 . 1 . . . . . . . . 5003 1 75 . 1 1 10 10 GLY CA C 13 43.70 0.40 . 1 . . . . . . . . 5003 1 76 . 1 1 10 10 GLY N N 15 112.80 0.25 . 1 . . . . . . . . 5003 1 77 . 1 1 11 11 SER H H 1 9.58 0.02 . 1 . . . . . . . . 5003 1 78 . 1 1 11 11 SER HA H 1 4.80 0.02 . 1 . . . . . . . . 5003 1 79 . 1 1 11 11 SER HB2 H 1 3.63 0.02 . 2 . . . . . . . . 5003 1 80 . 1 1 11 11 SER HB3 H 1 3.86 0.02 . 2 . . . . . . . . 5003 1 81 . 1 1 11 11 SER C C 13 175.30 0.40 . 1 . . . . . . . . 5003 1 82 . 1 1 11 11 SER CA C 13 55.20 0.40 . 1 . . . . . . . . 5003 1 83 . 1 1 11 11 SER CB C 13 62.90 0.40 . 1 . . . . . . . . 5003 1 84 . 1 1 11 11 SER N N 15 120.80 0.25 . 1 . . . . . . . . 5003 1 85 . 1 1 12 12 ALA H H 1 9.31 0.02 . 1 . . . . . . . . 5003 1 86 . 1 1 12 12 ALA C C 13 179.60 0.40 . 1 . . . . . . . . 5003 1 87 . 1 1 12 12 ALA CA C 13 55.10 0.40 . 1 . . . . . . . . 5003 1 88 . 1 1 12 12 ALA CB C 13 17.90 0.40 . 1 . . . . . . . . 5003 1 89 . 1 1 12 12 ALA N N 15 132.10 0.25 . 1 . . . . . . . . 5003 1 90 . 1 1 13 13 LYS H H 1 8.27 0.02 . 1 . . . . . . . . 5003 1 91 . 1 1 13 13 LYS HA H 1 4.00 0.02 . 1 . . . . . . . . 5003 1 92 . 1 1 13 13 LYS HB2 H 1 1.66 0.02 . 1 . . . . . . . . 5003 1 93 . 1 1 13 13 LYS HB3 H 1 1.66 0.02 . 1 . . . . . . . . 5003 1 94 . 1 1 13 13 LYS C C 13 179.40 0.02 . 1 . . . . . . . . 5003 1 95 . 1 1 13 13 LYS CA C 13 59.50 0.40 . 1 . . . . . . . . 5003 1 96 . 1 1 13 13 LYS CB C 13 32.30 0.40 . 1 . . . . . . . . 5003 1 97 . 1 1 13 13 LYS CG C 13 24.70 0.40 . 1 . . . . . . . . 5003 1 98 . 1 1 13 13 LYS CD C 13 29.00 0.40 . 1 . . . . . . . . 5003 1 99 . 1 1 13 13 LYS CE C 13 39.40 0.40 . 1 . . . . . . . . 5003 1 100 . 1 1 13 13 LYS N N 15 119.50 0.25 . 1 . . . . . . . . 5003 1 101 . 1 1 14 14 LYS H H 1 7.74 0.02 . 1 . . . . . . . . 5003 1 102 . 1 1 14 14 LYS HA H 1 4.14 0.02 . 1 . . . . . . . . 5003 1 103 . 1 1 14 14 LYS HB2 H 1 1.78 0.02 . 1 . . . . . . . . 5003 1 104 . 1 1 14 14 LYS HB3 H 1 1.78 0.02 . 1 . . . . . . . . 5003 1 105 . 1 1 14 14 LYS C C 13 180.70 0.40 . 1 . . . . . . . . 5003 1 106 . 1 1 14 14 LYS CA C 13 58.20 0.40 . 1 . . . . . . . . 5003 1 107 . 1 1 14 14 LYS CB C 13 32.10 0.40 . 1 . . . . . . . . 5003 1 108 . 1 1 14 14 LYS CG C 13 25.30 0.40 . 1 . . . . . . . . 5003 1 109 . 1 1 14 14 LYS CD C 13 28.30 0.40 . 1 . . . . . . . . 5003 1 110 . 1 1 14 14 LYS N N 15 120.10 0.25 . 1 . . . . . . . . 5003 1 111 . 1 1 15 15 GLY H H 1 8.77 0.02 . 1 . . . . . . . . 5003 1 112 . 1 1 15 15 GLY HA2 H 1 4.25 0.02 . 2 . . . . . . . . 5003 1 113 . 1 1 15 15 GLY HA3 H 1 3.54 0.02 . 2 . . . . . . . . 5003 1 114 . 1 1 15 15 GLY C C 13 174.30 0.40 . 1 . . . . . . . . 5003 1 115 . 1 1 15 15 GLY CA C 13 47.10 0.40 . 1 . . . . . . . . 5003 1 116 . 1 1 15 15 GLY N N 15 108.00 0.25 . 1 . . . . . . . . 5003 1 117 . 1 1 16 16 ALA H H 1 8.03 0.02 . 1 . . . . . . . . 5003 1 118 . 1 1 16 16 ALA HA H 1 2.30 0.02 . 1 . . . . . . . . 5003 1 119 . 1 1 16 16 ALA HB1 H 1 1.12 0.02 . 1 . . . . . . . . 5003 1 120 . 1 1 16 16 ALA HB2 H 1 1.12 0.02 . 1 . . . . . . . . 5003 1 121 . 1 1 16 16 ALA HB3 H 1 1.12 0.02 . 1 . . . . . . . . 5003 1 122 . 1 1 16 16 ALA C C 13 180.60 0.40 . 1 . . . . . . . . 5003 1 123 . 1 1 16 16 ALA CA C 13 54.60 0.40 . 1 . . . . . . . . 5003 1 124 . 1 1 16 16 ALA CB C 13 18.40 0.40 . 1 . . . . . . . . 5003 1 125 . 1 1 16 16 ALA N N 15 125.40 0.25 . 1 . . . . . . . . 5003 1 126 . 1 1 17 17 THR H H 1 7.15 0.02 . 1 . . . . . . . . 5003 1 127 . 1 1 17 17 THR HA H 1 4.21 0.02 . 1 . . . . . . . . 5003 1 128 . 1 1 17 17 THR HB H 1 3.89 0.02 . 1 . . . . . . . . 5003 1 129 . 1 1 17 17 THR C C 13 177.50 0.40 . 1 . . . . . . . . 5003 1 130 . 1 1 17 17 THR CA C 13 65.90 0.40 . 1 . . . . . . . . 5003 1 131 . 1 1 17 17 THR CB C 13 68.20 0.40 . 1 . . . . . . . . 5003 1 132 . 1 1 17 17 THR CG2 C 13 22.10 0.40 . 1 . . . . . . . . 5003 1 133 . 1 1 17 17 THR N N 15 115.30 0.25 . 1 . . . . . . . . 5003 1 134 . 1 1 18 18 LEU H H 1 7.96 0.02 . 1 . . . . . . . . 5003 1 135 . 1 1 18 18 LEU HA H 1 4.08 0.02 . 1 . . . . . . . . 5003 1 136 . 1 1 18 18 LEU HB2 H 1 1.33 0.02 . 2 . . . . . . . . 5003 1 137 . 1 1 18 18 LEU HB3 H 1 2.23 0.02 . 2 . . . . . . . . 5003 1 138 . 1 1 18 18 LEU C C 13 177.90 0.40 . 1 . . . . . . . . 5003 1 139 . 1 1 18 18 LEU CA C 13 58.30 0.40 . 1 . . . . . . . . 5003 1 140 . 1 1 18 18 LEU CB C 13 43.00 0.40 . 1 . . . . . . . . 5003 1 141 . 1 1 18 18 LEU CG C 13 27.60 0.40 . 1 . . . . . . . . 5003 1 142 . 1 1 18 18 LEU CD1 C 13 23.60 0.40 . 1 . . . . . . . . 5003 1 143 . 1 1 18 18 LEU CD2 C 13 23.60 0.40 . 1 . . . . . . . . 5003 1 144 . 1 1 18 18 LEU N N 15 124.10 0.25 . 1 . . . . . . . . 5003 1 145 . 1 1 19 19 PHE H H 1 8.80 0.02 . 1 . . . . . . . . 5003 1 146 . 1 1 19 19 PHE HA H 1 3.98 0.02 . 1 . . . . . . . . 5003 1 147 . 1 1 19 19 PHE HB2 H 1 2.93 0.02 . 1 . . . . . . . . 5003 1 148 . 1 1 19 19 PHE HB3 H 1 2.93 0.02 . 1 . . . . . . . . 5003 1 149 . 1 1 19 19 PHE C C 13 178.70 0.40 . 1 . . . . . . . . 5003 1 150 . 1 1 19 19 PHE CA C 13 62.70 0.40 . 1 . . . . . . . . 5003 1 151 . 1 1 19 19 PHE CB C 13 39.80 0.40 . 1 . . . . . . . . 5003 1 152 . 1 1 19 19 PHE N N 15 121.30 0.25 . 1 . . . . . . . . 5003 1 153 . 1 1 20 20 LYS H H 1 8.16 0.02 . 1 . . . . . . . . 5003 1 154 . 1 1 20 20 LYS HA H 1 3.98 0.02 . 1 . . . . . . . . 5003 1 155 . 1 1 20 20 LYS HB2 H 1 1.95 0.02 . 1 . . . . . . . . 5003 1 156 . 1 1 20 20 LYS HB3 H 1 1.95 0.02 . 1 . . . . . . . . 5003 1 157 . 1 1 20 20 LYS C C 13 178.10 0.40 . 1 . . . . . . . . 5003 1 158 . 1 1 20 20 LYS CA C 13 59.40 0.40 . 1 . . . . . . . . 5003 1 159 . 1 1 20 20 LYS CB C 13 32.70 0.40 . 1 . . . . . . . . 5003 1 160 . 1 1 20 20 LYS CG C 13 24.90 0.40 . 1 . . . . . . . . 5003 1 161 . 1 1 20 20 LYS CD C 13 29.30 0.40 . 1 . . . . . . . . 5003 1 162 . 1 1 20 20 LYS CE C 13 41.50 0.40 . 1 . . . . . . . . 5003 1 163 . 1 1 20 20 LYS N N 15 119.60 0.25 . 1 . . . . . . . . 5003 1 164 . 1 1 21 21 THR H H 1 8.10 0.02 . 1 . . . . . . . . 5003 1 165 . 1 1 21 21 THR C C 13 176.90 0.40 . 1 . . . . . . . . 5003 1 166 . 1 1 21 21 THR CA C 13 63.70 0.40 . 1 . . . . . . . . 5003 1 167 . 1 1 21 21 THR CB C 13 70.40 0.40 . 1 . . . . . . . . 5003 1 168 . 1 1 21 21 THR CG2 C 13 21.80 0.40 . 1 . . . . . . . . 5003 1 169 . 1 1 21 21 THR N N 15 107.70 0.25 . 1 . . . . . . . . 5003 1 170 . 1 1 22 22 ARG H H 1 8.71 0.02 . 1 . . . . . . . . 5003 1 171 . 1 1 22 22 ARG HA H 1 5.11 0.02 . 1 . . . . . . . . 5003 1 172 . 1 1 22 22 ARG HB2 H 1 2.22 0.02 . 2 . . . . . . . . 5003 1 173 . 1 1 22 22 ARG HB3 H 1 2.54 0.02 . 2 . . . . . . . . 5003 1 174 . 1 1 22 22 ARG C C 13 177.50 0.40 . 1 . . . . . . . . 5003 1 175 . 1 1 22 22 ARG CA C 13 55.70 0.40 . 1 . . . . . . . . 5003 1 176 . 1 1 22 22 ARG CB C 13 32.20 0.40 . 1 . . . . . . . . 5003 1 177 . 1 1 22 22 ARG CG C 13 27.20 0.40 . 1 . . . . . . . . 5003 1 178 . 1 1 22 22 ARG CD C 13 42.40 0.40 . 1 . . . . . . . . 5003 1 179 . 1 1 22 22 ARG N N 15 117.00 0.25 . 1 . . . . . . . . 5003 1 180 . 1 1 23 23 CYS H H 1 7.88 0.02 . 1 . . . . . . . . 5003 1 181 . 1 1 23 23 CYS HA H 1 5.28 0.02 . 1 . . . . . . . . 5003 1 182 . 1 1 23 23 CYS HB2 H 1 1.64 0.02 . 1 . . . . . . . . 5003 1 183 . 1 1 23 23 CYS HB3 H 1 1.64 0.02 . 1 . . . . . . . . 5003 1 184 . 1 1 23 23 CYS C C 13 177.30 0.40 . 1 . . . . . . . . 5003 1 185 . 1 1 23 23 CYS CA C 13 54.50 0.40 . 1 . . . . . . . . 5003 1 186 . 1 1 23 23 CYS CB C 13 35.80 0.40 . 1 . . . . . . . . 5003 1 187 . 1 1 23 23 CYS N N 15 115.10 0.25 . 1 . . . . . . . . 5003 1 188 . 1 1 24 24 GLN H H 1 7.47 0.02 . 1 . . . . . . . . 5003 1 189 . 1 1 24 24 GLN HA H 1 4.15 0.02 . 1 . . . . . . . . 5003 1 190 . 1 1 24 24 GLN HB2 H 1 1.82 0.02 . 1 . . . . . . . . 5003 1 191 . 1 1 24 24 GLN HB3 H 1 1.82 0.02 . 1 . . . . . . . . 5003 1 192 . 1 1 24 24 GLN C C 13 175.50 0.40 . 1 . . . . . . . . 5003 1 193 . 1 1 24 24 GLN CA C 13 56.80 0.40 . 1 . . . . . . . . 5003 1 194 . 1 1 24 24 GLN CB C 13 28.80 0.40 . 1 . . . . . . . . 5003 1 195 . 1 1 24 24 GLN CG C 13 33.80 0.40 . 1 . . . . . . . . 5003 1 196 . 1 1 24 24 GLN N N 15 120.20 0.25 . 1 . . . . . . . . 5003 1 197 . 1 1 25 25 GLN H H 1 9.06 0.02 . 1 . . . . . . . . 5003 1 198 . 1 1 25 25 GLN HA H 1 3.90 0.02 . 1 . . . . . . . . 5003 1 199 . 1 1 25 25 GLN HB2 H 1 1.96 0.02 . 2 . . . . . . . . 5003 1 200 . 1 1 25 25 GLN HB3 H 1 2.20 0.02 . 2 . . . . . . . . 5003 1 201 . 1 1 25 25 GLN C C 13 176.70 0.40 . 1 . . . . . . . . 5003 1 202 . 1 1 25 25 GLN CA C 13 58.20 0.40 . 1 . . . . . . . . 5003 1 203 . 1 1 25 25 GLN CB C 13 28.00 0.40 . 1 . . . . . . . . 5003 1 204 . 1 1 25 25 GLN CG C 13 33.40 0.40 . 1 . . . . . . . . 5003 1 205 . 1 1 25 25 GLN N N 15 117.60 0.25 . 1 . . . . . . . . 5003 1 206 . 1 1 26 26 CYS H H 1 6.81 0.02 . 1 . . . . . . . . 5003 1 207 . 1 1 26 26 CYS HA H 1 4.19 0.02 . 1 . . . . . . . . 5003 1 208 . 1 1 26 26 CYS HB2 H 1 0.48 0.02 . 2 . . . . . . . . 5003 1 209 . 1 1 26 26 CYS HB3 H 1 1.48 0.02 . 2 . . . . . . . . 5003 1 210 . 1 1 26 26 CYS C C 13 172.10 0.40 . 1 . . . . . . . . 5003 1 211 . 1 1 26 26 CYS CA C 13 54.00 0.40 . 1 . . . . . . . . 5003 1 212 . 1 1 26 26 CYS CB C 13 38.40 0.40 . 1 . . . . . . . . 5003 1 213 . 1 1 26 26 CYS N N 15 113.00 0.25 . 1 . . . . . . . . 5003 1 214 . 1 1 27 27 HIS H H 1 6.52 0.02 . 1 . . . . . . . . 5003 1 215 . 1 1 27 27 HIS HA H 1 4.20 0.02 . 1 . . . . . . . . 5003 1 216 . 1 1 27 27 HIS HB2 H 1 3.54 0.02 . 1 . . . . . . . . 5003 1 217 . 1 1 27 27 HIS HB3 H 1 3.54 0.02 . 1 . . . . . . . . 5003 1 218 . 1 1 27 27 HIS C C 13 173.50 0.40 . 1 . . . . . . . . 5003 1 219 . 1 1 27 27 HIS CA C 13 53.50 0.40 . 1 . . . . . . . . 5003 1 220 . 1 1 27 27 HIS CB C 13 31.90 0.40 . 1 . . . . . . . . 5003 1 221 . 1 1 27 27 HIS N N 15 115.20 0.25 . 1 . . . . . . . . 5003 1 222 . 1 1 28 28 THR H H 1 7.64 0.02 . 1 . . . . . . . . 5003 1 223 . 1 1 28 28 THR HA H 1 4.44 0.02 . 1 . . . . . . . . 5003 1 224 . 1 1 28 28 THR C C 13 173.80 0.40 . 1 . . . . . . . . 5003 1 225 . 1 1 28 28 THR CA C 13 59.00 0.40 . 1 . . . . . . . . 5003 1 226 . 1 1 28 28 THR CB C 13 71.40 0.40 . 1 . . . . . . . . 5003 1 227 . 1 1 28 28 THR CG2 C 13 22.00 0.40 . 1 . . . . . . . . 5003 1 228 . 1 1 28 28 THR N N 15 107.30 0.25 . 1 . . . . . . . . 5003 1 229 . 1 1 29 29 ILE H H 1 8.17 0.02 . 1 . . . . . . . . 5003 1 230 . 1 1 29 29 ILE C C 13 172.40 0.40 . 1 . . . . . . . . 5003 1 231 . 1 1 29 29 ILE CA C 13 58.90 0.40 . 1 . . . . . . . . 5003 1 232 . 1 1 29 29 ILE CB C 13 42.70 0.40 . 1 . . . . . . . . 5003 1 233 . 1 1 29 29 ILE CG1 C 13 20.20 0.40 . 1 . . . . . . . . 5003 1 234 . 1 1 29 29 ILE CG2 C 13 18.00 0.40 . 1 . . . . . . . . 5003 1 235 . 1 1 29 29 ILE CD1 C 13 14.10 0.40 . 1 . . . . . . . . 5003 1 236 . 1 1 29 29 ILE N N 15 118.20 0.25 . 1 . . . . . . . . 5003 1 237 . 1 1 30 30 GLU H H 1 8.81 0.02 . 1 . . . . . . . . 5003 1 238 . 1 1 30 30 GLU HA H 1 4.15 0.02 . 1 . . . . . . . . 5003 1 239 . 1 1 30 30 GLU HB2 H 1 1.82 0.02 . 1 . . . . . . . . 5003 1 240 . 1 1 30 30 GLU HB3 H 1 1.82 0.02 . 1 . . . . . . . . 5003 1 241 . 1 1 30 30 GLU C C 13 177.30 0.40 . 1 . . . . . . . . 5003 1 242 . 1 1 30 30 GLU CA C 13 56.10 0.40 . 1 . . . . . . . . 5003 1 243 . 1 1 30 30 GLU CB C 13 29.30 0.40 . 1 . . . . . . . . 5003 1 244 . 1 1 30 30 GLU CG C 13 35.30 0.40 . 1 . . . . . . . . 5003 1 245 . 1 1 30 30 GLU N N 15 123.90 0.25 . 1 . . . . . . . . 5003 1 246 . 1 1 31 31 GLU H H 1 8.70 0.02 . 1 . . . . . . . . 5003 1 247 . 1 1 31 31 GLU HA H 1 3.11 0.02 . 1 . . . . . . . . 5003 1 248 . 1 1 31 31 GLU HB2 H 1 1.42 0.02 . 1 . . . . . . . . 5003 1 249 . 1 1 31 31 GLU HB3 H 1 1.42 0.02 . 1 . . . . . . . . 5003 1 250 . 1 1 31 31 GLU C C 13 177.10 0.40 . 1 . . . . . . . . 5003 1 251 . 1 1 31 31 GLU CA C 13 57.50 0.40 . 1 . . . . . . . . 5003 1 252 . 1 1 31 31 GLU CB C 13 28.70 0.40 . 1 . . . . . . . . 5003 1 253 . 1 1 31 31 GLU CG C 13 34.70 0.40 . 1 . . . . . . . . 5003 1 254 . 1 1 31 31 GLU N N 15 126.10 0.25 . 1 . . . . . . . . 5003 1 255 . 1 1 32 32 GLY H H 1 9.16 0.02 . 1 . . . . . . . . 5003 1 256 . 1 1 32 32 GLY HA2 H 1 3.83 0.02 . 2 . . . . . . . . 5003 1 257 . 1 1 32 32 GLY HA3 H 1 3.48 0.02 . 2 . . . . . . . . 5003 1 258 . 1 1 32 32 GLY C C 13 174.50 0.40 . 1 . . . . . . . . 5003 1 259 . 1 1 32 32 GLY CA C 13 45.00 0.40 . 1 . . . . . . . . 5003 1 260 . 1 1 32 32 GLY N N 15 117.10 0.25 . 1 . . . . . . . . 5003 1 261 . 1 1 33 33 GLY H H 1 7.62 0.02 . 1 . . . . . . . . 5003 1 262 . 1 1 33 33 GLY C C 13 173.80 0.40 . 1 . . . . . . . . 5003 1 263 . 1 1 33 33 GLY CA C 13 43.90 0.40 . 1 . . . . . . . . 5003 1 264 . 1 1 33 33 GLY N N 15 107.70 0.25 . 1 . . . . . . . . 5003 1 265 . 1 1 34 34 PRO HA H 1 4.25 0.02 . 1 . . . . . . . . 5003 1 266 . 1 1 34 34 PRO HB2 H 1 1.67 0.02 . 2 . . . . . . . . 5003 1 267 . 1 1 34 34 PRO HB3 H 1 2.05 0.02 . 2 . . . . . . . . 5003 1 268 . 1 1 34 34 PRO C C 13 178.90 0.40 . 1 . . . . . . . . 5003 1 269 . 1 1 34 34 PRO CA C 13 62.00 0.40 . 1 . . . . . . . . 5003 1 270 . 1 1 34 34 PRO CB C 13 31.50 0.40 . 1 . . . . . . . . 5003 1 271 . 1 1 34 34 PRO CG C 13 26.70 0.40 . 1 . . . . . . . . 5003 1 272 . 1 1 34 34 PRO CD C 13 49.70 0.40 . 1 . . . . . . . . 5003 1 273 . 1 1 35 35 ASN H H 1 8.82 0.02 . 1 . . . . . . . . 5003 1 274 . 1 1 35 35 ASN HA H 1 4.06 0.02 . 1 . . . . . . . . 5003 1 275 . 1 1 35 35 ASN HB2 H 1 2.35 0.02 . 2 . . . . . . . . 5003 1 276 . 1 1 35 35 ASN HB3 H 1 2.69 0.02 . 2 . . . . . . . . 5003 1 277 . 1 1 35 35 ASN C C 13 174.00 0.40 . 1 . . . . . . . . 5003 1 278 . 1 1 35 35 ASN CA C 13 53.40 0.40 . 1 . . . . . . . . 5003 1 279 . 1 1 35 35 ASN CB C 13 38.10 0.40 . 1 . . . . . . . . 5003 1 280 . 1 1 35 35 ASN N N 15 120.40 0.25 . 1 . . . . . . . . 5003 1 281 . 1 1 36 36 LYS H H 1 7.36 0.02 . 1 . . . . . . . . 5003 1 282 . 1 1 36 36 LYS HA H 1 4.24 0.02 . 1 . . . . . . . . 5003 1 283 . 1 1 36 36 LYS HB2 H 1 2.22 0.02 . 2 . . . . . . . . 5003 1 284 . 1 1 36 36 LYS HB3 H 1 2.69 0.02 . 2 . . . . . . . . 5003 1 285 . 1 1 36 36 LYS C C 13 175.80 0.40 . 1 . . . . . . . . 5003 1 286 . 1 1 36 36 LYS CA C 13 55.30 0.40 . 1 . . . . . . . . 5003 1 287 . 1 1 36 36 LYS CB C 13 31.20 0.40 . 1 . . . . . . . . 5003 1 288 . 1 1 36 36 LYS CG C 13 23.80 0.40 . 1 . . . . . . . . 5003 1 289 . 1 1 36 36 LYS CD C 13 29.10 0.40 . 1 . . . . . . . . 5003 1 290 . 1 1 36 36 LYS CE C 13 41.50 0.40 . 1 . . . . . . . . 5003 1 291 . 1 1 36 36 LYS N N 15 125.00 0.25 . 1 . . . . . . . . 5003 1 292 . 1 1 37 37 VAL H H 1 7.09 0.02 . 1 . . . . . . . . 5003 1 293 . 1 1 37 37 VAL HA H 1 3.81 0.02 . 1 . . . . . . . . 5003 1 294 . 1 1 37 37 VAL HB H 1 1.88 0.02 . 1 . . . . . . . . 5003 1 295 . 1 1 37 37 VAL C C 13 177.80 0.40 . 1 . . . . . . . . 5003 1 296 . 1 1 37 37 VAL CA C 13 66.30 0.40 . 1 . . . . . . . . 5003 1 297 . 1 1 37 37 VAL CB C 13 33.50 0.40 . 1 . . . . . . . . 5003 1 298 . 1 1 37 37 VAL CG1 C 13 21.80 0.40 . 1 . . . . . . . . 5003 1 299 . 1 1 37 37 VAL CG2 C 13 23.00 0.40 . 1 . . . . . . . . 5003 1 300 . 1 1 37 37 VAL N N 15 123.40 0.25 . 1 . . . . . . . . 5003 1 301 . 1 1 38 38 GLY H H 1 7.63 0.02 . 1 . . . . . . . . 5003 1 302 . 1 1 38 38 GLY CA C 13 40.70 0.40 . 1 . . . . . . . . 5003 1 303 . 1 1 38 38 GLY N N 15 105.40 0.25 . 1 . . . . . . . . 5003 1 304 . 1 1 39 39 PRO HA H 1 3.25 0.02 . 1 . . . . . . . . 5003 1 305 . 1 1 39 39 PRO HB2 H 1 1.23 0.02 . 1 . . . . . . . . 5003 1 306 . 1 1 39 39 PRO HB3 H 1 1.23 0.02 . 1 . . . . . . . . 5003 1 307 . 1 1 39 39 PRO C C 13 175.20 0.40 . 1 . . . . . . . . 5003 1 308 . 1 1 39 39 PRO CA C 13 60.30 0.40 . 1 . . . . . . . . 5003 1 309 . 1 1 39 39 PRO CB C 13 30.40 0.40 . 1 . . . . . . . . 5003 1 310 . 1 1 39 39 PRO CG C 13 26.70 0.40 . 1 . . . . . . . . 5003 1 311 . 1 1 40 40 ASN H H 1 7.94 0.02 . 1 . . . . . . . . 5003 1 312 . 1 1 40 40 ASN HA H 1 3.92 0.02 . 1 . . . . . . . . 5003 1 313 . 1 1 40 40 ASN HB2 H 1 2.04 0.02 . 1 . . . . . . . . 5003 1 314 . 1 1 40 40 ASN HB3 H 1 2.04 0.02 . 1 . . . . . . . . 5003 1 315 . 1 1 40 40 ASN C C 13 175.30 0.40 . 1 . . . . . . . . 5003 1 316 . 1 1 40 40 ASN CA C 13 54.50 0.40 . 1 . . . . . . . . 5003 1 317 . 1 1 40 40 ASN CB C 13 39.70 0.40 . 1 . . . . . . . . 5003 1 318 . 1 1 40 40 ASN N N 15 120.60 0.25 . 1 . . . . . . . . 5003 1 319 . 1 1 41 41 LEU H H 1 7.75 0.02 . 1 . . . . . . . . 5003 1 320 . 1 1 41 41 LEU HA H 1 3.75 0.02 . 1 . . . . . . . . 5003 1 321 . 1 1 41 41 LEU HB2 H 1 1.03 0.02 . 1 . . . . . . . . 5003 1 322 . 1 1 41 41 LEU HB3 H 1 1.03 0.02 . 1 . . . . . . . . 5003 1 323 . 1 1 41 41 LEU C C 13 176.20 0.40 . 1 . . . . . . . . 5003 1 324 . 1 1 41 41 LEU CA C 13 53.10 0.40 . 1 . . . . . . . . 5003 1 325 . 1 1 41 41 LEU CB C 13 43.50 0.40 . 1 . . . . . . . . 5003 1 326 . 1 1 41 41 LEU CG C 13 24.60 0.40 . 1 . . . . . . . . 5003 1 327 . 1 1 41 41 LEU CD1 C 13 20.60 0.40 . 1 . . . . . . . . 5003 1 328 . 1 1 41 41 LEU CD2 C 13 20.60 0.40 . 1 . . . . . . . . 5003 1 329 . 1 1 41 41 LEU N N 15 120.60 0.25 . 1 . . . . . . . . 5003 1 330 . 1 1 42 42 HIS H H 1 7.65 0.02 . 1 . . . . . . . . 5003 1 331 . 1 1 42 42 HIS HA H 1 3.62 0.02 . 1 . . . . . . . . 5003 1 332 . 1 1 42 42 HIS HB2 H 1 2.74 0.02 . 2 . . . . . . . . 5003 1 333 . 1 1 42 42 HIS HB3 H 1 2.98 0.02 . 2 . . . . . . . . 5003 1 334 . 1 1 42 42 HIS C C 13 177.10 0.40 . 1 . . . . . . . . 5003 1 335 . 1 1 42 42 HIS CA C 13 59.50 0.40 . 1 . . . . . . . . 5003 1 336 . 1 1 42 42 HIS CB C 13 27.20 0.40 . 1 . . . . . . . . 5003 1 337 . 1 1 42 42 HIS N N 15 120.20 0.25 . 1 . . . . . . . . 5003 1 338 . 1 1 43 43 GLY H H 1 9.09 0.02 . 1 . . . . . . . . 5003 1 339 . 1 1 43 43 GLY HA2 H 1 3.74 0.02 . 1 . . . . . . . . 5003 1 340 . 1 1 43 43 GLY HA3 H 1 3.74 0.02 . 1 . . . . . . . . 5003 1 341 . 1 1 43 43 GLY C C 13 176.20 0.40 . 1 . . . . . . . . 5003 1 342 . 1 1 43 43 GLY CA C 13 46.00 0.40 . 1 . . . . . . . . 5003 1 343 . 1 1 43 43 GLY N N 15 116.20 0.25 . 1 . . . . . . . . 5003 1 344 . 1 1 44 44 ILE H H 1 7.03 0.02 . 1 . . . . . . . . 5003 1 345 . 1 1 44 44 ILE HA H 1 3.53 0.02 . 1 . . . . . . . . 5003 1 346 . 1 1 44 44 ILE HB H 1 1.47 0.02 . 1 . . . . . . . . 5003 1 347 . 1 1 44 44 ILE C C 13 173.60 0.40 . 1 . . . . . . . . 5003 1 348 . 1 1 44 44 ILE CA C 13 61.20 0.40 . 1 . . . . . . . . 5003 1 349 . 1 1 44 44 ILE CB C 13 37.40 0.40 . 1 . . . . . . . . 5003 1 350 . 1 1 44 44 ILE CG1 C 13 29.50 0.40 . 1 . . . . . . . . 5003 1 351 . 1 1 44 44 ILE CG2 C 13 20.40 0.40 . 1 . . . . . . . . 5003 1 352 . 1 1 44 44 ILE CD1 C 13 15.20 0.40 . 1 . . . . . . . . 5003 1 353 . 1 1 44 44 ILE N N 15 118.00 0.25 . 1 . . . . . . . . 5003 1 354 . 1 1 45 45 PHE H H 1 7.13 0.02 . 1 . . . . . . . . 5003 1 355 . 1 1 45 45 PHE HA H 1 4.28 0.02 . 1 . . . . . . . . 5003 1 356 . 1 1 45 45 PHE HB2 H 1 2.69 0.02 . 2 . . . . . . . . 5003 1 357 . 1 1 45 45 PHE HB3 H 1 3.18 0.02 . 2 . . . . . . . . 5003 1 358 . 1 1 45 45 PHE C C 13 175.80 0.40 . 1 . . . . . . . . 5003 1 359 . 1 1 45 45 PHE CA C 13 59.60 0.40 . 1 . . . . . . . . 5003 1 360 . 1 1 45 45 PHE CB C 13 36.50 0.40 . 1 . . . . . . . . 5003 1 361 . 1 1 45 45 PHE N N 15 115.00 0.25 . 1 . . . . . . . . 5003 1 362 . 1 1 46 46 GLY H H 1 8.46 0.02 . 1 . . . . . . . . 5003 1 363 . 1 1 46 46 GLY HA2 H 1 4.14 0.02 . 2 . . . . . . . . 5003 1 364 . 1 1 46 46 GLY HA3 H 1 3.97 0.02 . 2 . . . . . . . . 5003 1 365 . 1 1 46 46 GLY C C 13 174.10 0.40 . 1 . . . . . . . . 5003 1 366 . 1 1 46 46 GLY CA C 13 44.60 0.40 . 1 . . . . . . . . 5003 1 367 . 1 1 46 46 GLY N N 15 109.20 0.25 . 1 . . . . . . . . 5003 1 368 . 1 1 47 47 ARG H H 1 7.84 0.02 . 1 . . . . . . . . 5003 1 369 . 1 1 47 47 ARG HA H 1 4.95 0.02 . 1 . . . . . . . . 5003 1 370 . 1 1 47 47 ARG HB2 H 1 2.07 0.02 . 1 . . . . . . . . 5003 1 371 . 1 1 47 47 ARG HB3 H 1 2.07 0.02 . 1 . . . . . . . . 5003 1 372 . 1 1 47 47 ARG C C 13 175.70 0.40 . 1 . . . . . . . . 5003 1 373 . 1 1 47 47 ARG CA C 13 55.10 0.40 . 1 . . . . . . . . 5003 1 374 . 1 1 47 47 ARG CB C 13 33.00 0.40 . 1 . . . . . . . . 5003 1 375 . 1 1 47 47 ARG CG C 13 27.20 0.40 . 1 . . . . . . . . 5003 1 376 . 1 1 47 47 ARG CD C 13 44.20 0.40 . 1 . . . . . . . . 5003 1 377 . 1 1 47 47 ARG N N 15 120.00 0.25 . 1 . . . . . . . . 5003 1 378 . 1 1 48 48 HIS H H 1 7.99 0.02 . 1 . . . . . . . . 5003 1 379 . 1 1 48 48 HIS HA H 1 5.68 0.02 . 1 . . . . . . . . 5003 1 380 . 1 1 48 48 HIS HB2 H 1 2.93 0.02 . 1 . . . . . . . . 5003 1 381 . 1 1 48 48 HIS HB3 H 1 2.93 0.02 . 1 . . . . . . . . 5003 1 382 . 1 1 48 48 HIS C C 13 176.10 0.40 . 1 . . . . . . . . 5003 1 383 . 1 1 48 48 HIS CA C 13 54.20 0.40 . 1 . . . . . . . . 5003 1 384 . 1 1 48 48 HIS CB C 13 30.60 0.40 . 1 . . . . . . . . 5003 1 385 . 1 1 48 48 HIS N N 15 116.00 0.25 . 1 . . . . . . . . 5003 1 386 . 1 1 49 49 SER H H 1 8.47 0.02 . 1 . . . . . . . . 5003 1 387 . 1 1 49 49 SER HA H 1 4.96 0.02 . 1 . . . . . . . . 5003 1 388 . 1 1 49 49 SER HB2 H 1 3.69 0.02 . 2 . . . . . . . . 5003 1 389 . 1 1 49 49 SER HB3 H 1 4.64 0.02 . 2 . . . . . . . . 5003 1 390 . 1 1 49 49 SER C C 13 175.60 0.40 . 1 . . . . . . . . 5003 1 391 . 1 1 49 49 SER CA C 13 59.00 0.40 . 1 . . . . . . . . 5003 1 392 . 1 1 49 49 SER CB C 13 62.00 0.40 . 1 . . . . . . . . 5003 1 393 . 1 1 49 49 SER N N 15 115.70 0.25 . 1 . . . . . . . . 5003 1 394 . 1 1 50 50 GLY H H 1 8.29 0.02 . 1 . . . . . . . . 5003 1 395 . 1 1 50 50 GLY HA2 H 1 3.36 0.02 . 2 . . . . . . . . 5003 1 396 . 1 1 50 50 GLY HA3 H 1 1.39 0.02 . 2 . . . . . . . . 5003 1 397 . 1 1 50 50 GLY C C 13 177.50 0.40 . 1 . . . . . . . . 5003 1 398 . 1 1 50 50 GLY CA C 13 47.40 0.40 . 1 . . . . . . . . 5003 1 399 . 1 1 50 50 GLY N N 15 113.00 0.25 . 1 . . . . . . . . 5003 1 400 . 1 1 51 51 GLN H H 1 8.17 0.02 . 1 . . . . . . . . 5003 1 401 . 1 1 51 51 GLN HA H 1 4.48 0.02 . 1 . . . . . . . . 5003 1 402 . 1 1 51 51 GLN HB2 H 1 1.89 0.02 . 2 . . . . . . . . 5003 1 403 . 1 1 51 51 GLN HB3 H 1 2.31 0.02 . 2 . . . . . . . . 5003 1 404 . 1 1 51 51 GLN C C 13 177.00 0.40 . 1 . . . . . . . . 5003 1 405 . 1 1 51 51 GLN CA C 13 55.90 0.40 . 1 . . . . . . . . 5003 1 406 . 1 1 51 51 GLN CB C 13 30.70 0.40 . 1 . . . . . . . . 5003 1 407 . 1 1 51 51 GLN CG C 13 34.10 0.40 . 1 . . . . . . . . 5003 1 408 . 1 1 51 51 GLN N N 15 114.70 0.25 . 1 . . . . . . . . 5003 1 409 . 1 1 52 52 VAL H H 1 8.28 0.02 . 1 . . . . . . . . 5003 1 410 . 1 1 52 52 VAL HA H 1 3.83 0.02 . 1 . . . . . . . . 5003 1 411 . 1 1 52 52 VAL HB H 1 2.29 0.02 . 1 . . . . . . . . 5003 1 412 . 1 1 52 52 VAL C C 13 176.90 0.40 . 1 . . . . . . . . 5003 1 413 . 1 1 52 52 VAL CA C 13 65.40 0.40 . 1 . . . . . . . . 5003 1 414 . 1 1 52 52 VAL CB C 13 30.70 0.40 . 1 . . . . . . . . 5003 1 415 . 1 1 52 52 VAL CG1 C 13 21.40 0.40 . 1 . . . . . . . . 5003 1 416 . 1 1 52 52 VAL CG2 C 13 23.80 0.40 . 1 . . . . . . . . 5003 1 417 . 1 1 52 52 VAL N N 15 123.30 0.25 . 1 . . . . . . . . 5003 1 418 . 1 1 53 53 LYS H H 1 8.66 0.02 . 1 . . . . . . . . 5003 1 419 . 1 1 53 53 LYS C C 13 178.00 0.40 . 1 . . . . . . . . 5003 1 420 . 1 1 53 53 LYS CA C 13 57.30 0.40 . 1 . . . . . . . . 5003 1 421 . 1 1 53 53 LYS CB C 13 32.00 0.40 . 1 . . . . . . . . 5003 1 422 . 1 1 53 53 LYS CG C 13 24.70 0.40 . 1 . . . . . . . . 5003 1 423 . 1 1 53 53 LYS CD C 13 28.80 0.40 . 1 . . . . . . . . 5003 1 424 . 1 1 53 53 LYS CE C 13 42.40 0.40 . 1 . . . . . . . . 5003 1 425 . 1 1 53 53 LYS N N 15 130.70 0.25 . 1 . . . . . . . . 5003 1 426 . 1 1 54 54 GLY H H 1 8.90 0.02 . 1 . . . . . . . . 5003 1 427 . 1 1 54 54 GLY HA2 H 1 4.04 0.02 . 2 . . . . . . . . 5003 1 428 . 1 1 54 54 GLY HA3 H 1 3.61 0.02 . 2 . . . . . . . . 5003 1 429 . 1 1 54 54 GLY C C 13 173.30 0.40 . 1 . . . . . . . . 5003 1 430 . 1 1 54 54 GLY CA C 13 45.30 0.40 . 1 . . . . . . . . 5003 1 431 . 1 1 54 54 GLY N N 15 111.90 0.25 . 1 . . . . . . . . 5003 1 432 . 1 1 55 55 TYR H H 1 7.30 0.02 . 1 . . . . . . . . 5003 1 433 . 1 1 55 55 TYR C C 13 174.30 0.40 . 1 . . . . . . . . 5003 1 434 . 1 1 55 55 TYR CA C 13 57.50 0.40 . 1 . . . . . . . . 5003 1 435 . 1 1 55 55 TYR CB C 13 39.70 0.40 . 1 . . . . . . . . 5003 1 436 . 1 1 55 55 TYR N N 15 120.10 0.25 . 1 . . . . . . . . 5003 1 437 . 1 1 56 56 SER H H 1 7.08 0.02 . 1 . . . . . . . . 5003 1 438 . 1 1 56 56 SER HA H 1 4.43 0.02 . 1 . . . . . . . . 5003 1 439 . 1 1 56 56 SER HB2 H 1 3.41 0.02 . 2 . . . . . . . . 5003 1 440 . 1 1 56 56 SER HB3 H 1 3.60 0.02 . 2 . . . . . . . . 5003 1 441 . 1 1 56 56 SER C C 13 172.20 0.40 . 1 . . . . . . . . 5003 1 442 . 1 1 56 56 SER CA C 13 56.00 0.40 . 1 . . . . . . . . 5003 1 443 . 1 1 56 56 SER CB C 13 61.50 0.40 . 1 . . . . . . . . 5003 1 444 . 1 1 56 56 SER N N 15 123.50 0.25 . 1 . . . . . . . . 5003 1 445 . 1 1 57 57 TYR H H 1 8.06 0.02 . 1 . . . . . . . . 5003 1 446 . 1 1 57 57 TYR HA H 1 5.18 0.02 . 1 . . . . . . . . 5003 1 447 . 1 1 57 57 TYR HB2 H 1 2.82 0.02 . 1 . . . . . . . . 5003 1 448 . 1 1 57 57 TYR HB3 H 1 2.82 0.02 . 1 . . . . . . . . 5003 1 449 . 1 1 57 57 TYR C C 13 179.80 0.40 . 1 . . . . . . . . 5003 1 450 . 1 1 57 57 TYR CA C 13 59.00 0.40 . 1 . . . . . . . . 5003 1 451 . 1 1 57 57 TYR CB C 13 42.00 0.40 . 1 . . . . . . . . 5003 1 452 . 1 1 57 57 TYR N N 15 125.70 0.25 . 1 . . . . . . . . 5003 1 453 . 1 1 58 58 THR H H 1 10.30 0.02 . 1 . . . . . . . . 5003 1 454 . 1 1 58 58 THR HA H 1 4.61 0.02 . 1 . . . . . . . . 5003 1 455 . 1 1 58 58 THR HB H 1 4.43 0.02 . 1 . . . . . . . . 5003 1 456 . 1 1 58 58 THR C C 13 176.30 0.40 . 1 . . . . . . . . 5003 1 457 . 1 1 58 58 THR CA C 13 62.30 0.40 . 1 . . . . . . . . 5003 1 458 . 1 1 58 58 THR CB C 13 70.80 0.40 . 1 . . . . . . . . 5003 1 459 . 1 1 58 58 THR CG2 C 13 22.30 0.40 . 1 . . . . . . . . 5003 1 460 . 1 1 58 58 THR N N 15 113.20 0.25 . 1 . . . . . . . . 5003 1 461 . 1 1 59 59 ASP H H 1 8.66 0.02 . 1 . . . . . . . . 5003 1 462 . 1 1 59 59 ASP HA H 1 4.35 0.02 . 1 . . . . . . . . 5003 1 463 . 1 1 59 59 ASP HB2 H 1 2.51 0.02 . 1 . . . . . . . . 5003 1 464 . 1 1 59 59 ASP HB3 H 1 2.51 0.02 . 1 . . . . . . . . 5003 1 465 . 1 1 59 59 ASP C C 13 178.00 0.40 . 1 . . . . . . . . 5003 1 466 . 1 1 59 59 ASP CA C 13 56.80 0.40 . 1 . . . . . . . . 5003 1 467 . 1 1 59 59 ASP CB C 13 39.40 0.40 . 1 . . . . . . . . 5003 1 468 . 1 1 59 59 ASP N N 15 120.90 0.25 . 1 . . . . . . . . 5003 1 469 . 1 1 60 60 ALA H H 1 7.73 0.02 . 1 . . . . . . . . 5003 1 470 . 1 1 60 60 ALA HA H 1 3.91 0.02 . 1 . . . . . . . . 5003 1 471 . 1 1 60 60 ALA HB1 H 1 1.25 0.02 . 1 . . . . . . . . 5003 1 472 . 1 1 60 60 ALA HB2 H 1 1.25 0.02 . 1 . . . . . . . . 5003 1 473 . 1 1 60 60 ALA HB3 H 1 1.25 0.02 . 1 . . . . . . . . 5003 1 474 . 1 1 60 60 ALA C C 13 179.70 0.40 . 1 . . . . . . . . 5003 1 475 . 1 1 60 60 ALA CA C 13 54.90 0.40 . 1 . . . . . . . . 5003 1 476 . 1 1 60 60 ALA CB C 13 18.10 0.40 . 1 . . . . . . . . 5003 1 477 . 1 1 60 60 ALA N N 15 120.10 0.25 . 1 . . . . . . . . 5003 1 478 . 1 1 61 61 ASN H H 1 8.20 0.02 . 1 . . . . . . . . 5003 1 479 . 1 1 61 61 ASN HA H 1 4.07 0.02 . 1 . . . . . . . . 5003 1 480 . 1 1 61 61 ASN HB2 H 1 2.86 0.02 . 1 . . . . . . . . 5003 1 481 . 1 1 61 61 ASN HB3 H 1 3.07 0.02 . 1 . . . . . . . . 5003 1 482 . 1 1 61 61 ASN C C 13 178.00 0.40 . 1 . . . . . . . . 5003 1 483 . 1 1 61 61 ASN CA C 13 58.60 0.40 . 1 . . . . . . . . 5003 1 484 . 1 1 61 61 ASN CB C 13 39.60 0.40 . 1 . . . . . . . . 5003 1 485 . 1 1 61 61 ASN N N 15 119.10 0.25 . 1 . . . . . . . . 5003 1 486 . 1 1 62 62 ILE H H 1 7.67 0.02 . 1 . . . . . . . . 5003 1 487 . 1 1 62 62 ILE HA H 1 3.27 0.02 . 1 . . . . . . . . 5003 1 488 . 1 1 62 62 ILE HB H 1 1.70 0.02 . 1 . . . . . . . . 5003 1 489 . 1 1 62 62 ILE C C 13 180.10 0.40 . 1 . . . . . . . . 5003 1 490 . 1 1 62 62 ILE CA C 13 65.70 0.40 . 1 . . . . . . . . 5003 1 491 . 1 1 62 62 ILE CB C 13 39.30 0.40 . 1 . . . . . . . . 5003 1 492 . 1 1 62 62 ILE CG1 C 13 28.20 0.40 . 1 . . . . . . . . 5003 1 493 . 1 1 62 62 ILE CG2 C 13 17.20 0.40 . 1 . . . . . . . . 5003 1 494 . 1 1 62 62 ILE CD1 C 13 14.30 0.40 . 1 . . . . . . . . 5003 1 495 . 1 1 62 62 ILE N N 15 120.90 0.25 . 1 . . . . . . . . 5003 1 496 . 1 1 63 63 ASN H H 1 9.16 0.02 . 1 . . . . . . . . 5003 1 497 . 1 1 63 63 ASN HA H 1 4.26 0.02 . 1 . . . . . . . . 5003 1 498 . 1 1 63 63 ASN HB2 H 1 2.65 0.02 . 1 . . . . . . . . 5003 1 499 . 1 1 63 63 ASN HB3 H 1 2.65 0.02 . 1 . . . . . . . . 5003 1 500 . 1 1 63 63 ASN C C 13 177.10 0.40 . 1 . . . . . . . . 5003 1 501 . 1 1 63 63 ASN CA C 13 54.50 0.40 . 1 . . . . . . . . 5003 1 502 . 1 1 63 63 ASN CB C 13 37.60 0.40 . 1 . . . . . . . . 5003 1 503 . 1 1 63 63 ASN N N 15 117.30 0.25 . 1 . . . . . . . . 5003 1 504 . 1 1 64 64 LYS H H 1 7.47 0.02 . 1 . . . . . . . . 5003 1 505 . 1 1 64 64 LYS HA H 1 3.79 0.02 . 1 . . . . . . . . 5003 1 506 . 1 1 64 64 LYS HB2 H 1 1.75 0.02 . 1 . . . . . . . . 5003 1 507 . 1 1 64 64 LYS HB3 H 1 1.75 0.02 . 1 . . . . . . . . 5003 1 508 . 1 1 64 64 LYS C C 13 177.20 0.40 . 1 . . . . . . . . 5003 1 509 . 1 1 64 64 LYS CA C 13 57.00 0.40 . 1 . . . . . . . . 5003 1 510 . 1 1 64 64 LYS CB C 13 31.40 0.40 . 1 . . . . . . . . 5003 1 511 . 1 1 64 64 LYS CG C 13 24.50 0.40 . 1 . . . . . . . . 5003 1 512 . 1 1 64 64 LYS CD C 13 28.30 0.40 . 1 . . . . . . . . 5003 1 513 . 1 1 64 64 LYS N N 15 120.20 0.25 . 1 . . . . . . . . 5003 1 514 . 1 1 65 65 ASN H H 1 7.02 0.02 . 1 . . . . . . . . 5003 1 515 . 1 1 65 65 ASN HA H 1 4.28 0.02 . 1 . . . . . . . . 5003 1 516 . 1 1 65 65 ASN HB2 H 1 2.25 0.02 . 2 . . . . . . . . 5003 1 517 . 1 1 65 65 ASN HB3 H 1 2.87 0.02 . 2 . . . . . . . . 5003 1 518 . 1 1 65 65 ASN C C 13 174.80 0.40 . 1 . . . . . . . . 5003 1 519 . 1 1 65 65 ASN CA C 13 53.80 0.40 . 1 . . . . . . . . 5003 1 520 . 1 1 65 65 ASN CB C 13 37.30 0.40 . 1 . . . . . . . . 5003 1 521 . 1 1 65 65 ASN N N 15 113.10 0.25 . 1 . . . . . . . . 5003 1 522 . 1 1 66 66 VAL H H 1 7.43 0.02 . 1 . . . . . . . . 5003 1 523 . 1 1 66 66 VAL HA H 1 3.53 0.02 . 1 . . . . . . . . 5003 1 524 . 1 1 66 66 VAL HB H 1 0.86 0.02 . 1 . . . . . . . . 5003 1 525 . 1 1 66 66 VAL C C 13 175.20 0.40 . 1 . . . . . . . . 5003 1 526 . 1 1 66 66 VAL CA C 13 60.80 0.40 . 1 . . . . . . . . 5003 1 527 . 1 1 66 66 VAL CB C 13 33.30 0.40 . 1 . . . . . . . . 5003 1 528 . 1 1 66 66 VAL CG1 C 13 18.00 0.40 . 1 . . . . . . . . 5003 1 529 . 1 1 66 66 VAL CG2 C 13 21.40 0.40 . 1 . . . . . . . . 5003 1 530 . 1 1 66 66 VAL N N 15 116.80 0.25 . 1 . . . . . . . . 5003 1 531 . 1 1 67 67 LYS H H 1 8.35 0.02 . 1 . . . . . . . . 5003 1 532 . 1 1 67 67 LYS HA H 1 3.48 0.02 . 1 . . . . . . . . 5003 1 533 . 1 1 67 67 LYS HB2 H 1 0.92 0.02 . 2 . . . . . . . . 5003 1 534 . 1 1 67 67 LYS HB3 H 1 1.65 0.02 . 2 . . . . . . . . 5003 1 535 . 1 1 67 67 LYS C C 13 175.30 0.40 . 1 . . . . . . . . 5003 1 536 . 1 1 67 67 LYS CA C 13 54.90 0.40 . 1 . . . . . . . . 5003 1 537 . 1 1 67 67 LYS CB C 13 30.90 0.40 . 1 . . . . . . . . 5003 1 538 . 1 1 67 67 LYS CG C 13 24.60 0.40 . 1 . . . . . . . . 5003 1 539 . 1 1 67 67 LYS CD C 13 28.70 0.40 . 1 . . . . . . . . 5003 1 540 . 1 1 67 67 LYS CE C 13 41.90 0.40 . 1 . . . . . . . . 5003 1 541 . 1 1 67 67 LYS N N 15 127.20 0.25 . 1 . . . . . . . . 5003 1 542 . 1 1 68 68 TRP H H 1 7.53 0.02 . 1 . . . . . . . . 5003 1 543 . 1 1 68 68 TRP HA H 1 4.62 0.02 . 1 . . . . . . . . 5003 1 544 . 1 1 68 68 TRP HB2 H 1 2.55 0.02 . 2 . . . . . . . . 5003 1 545 . 1 1 68 68 TRP HB3 H 1 3.57 0.02 . 2 . . . . . . . . 5003 1 546 . 1 1 68 68 TRP C C 13 175.2 0.40 . 1 . . . . . . . . 5003 1 547 . 1 1 68 68 TRP CA C 13 57.70 0.40 . 1 . . . . . . . . 5003 1 548 . 1 1 68 68 TRP CB C 13 29.90 0.40 . 1 . . . . . . . . 5003 1 549 . 1 1 68 68 TRP N N 15 128.80 0.25 . 1 . . . . . . . . 5003 1 550 . 1 1 69 69 ASP H H 1 8.48 0.02 . 1 . . . . . . . . 5003 1 551 . 1 1 69 69 ASP HA H 1 4.74 0.02 . 1 . . . . . . . . 5003 1 552 . 1 1 69 69 ASP HB2 H 1 2.93 0.02 . 1 . . . . . . . . 5003 1 553 . 1 1 69 69 ASP HB3 H 1 2.93 0.02 . 1 . . . . . . . . 5003 1 554 . 1 1 69 69 ASP C C 13 174.90 0.40 . 1 . . . . . . . . 5003 1 555 . 1 1 69 69 ASP CA C 13 52.40 0.40 . 1 . . . . . . . . 5003 1 556 . 1 1 69 69 ASP CB C 13 41.80 0.40 . 1 . . . . . . . . 5003 1 557 . 1 1 69 69 ASP N N 15 122.40 0.25 . 1 . . . . . . . . 5003 1 558 . 1 1 70 70 GLU H H 1 10.54 0.02 . 1 . . . . . . . . 5003 1 559 . 1 1 70 70 GLU HA H 1 3.42 0.02 . 1 . . . . . . . . 5003 1 560 . 1 1 70 70 GLU HB2 H 1 0.79 0.02 . 2 . . . . . . . . 5003 1 561 . 1 1 70 70 GLU HB3 H 1 1.49 0.02 . 2 . . . . . . . . 5003 1 562 . 1 1 70 70 GLU C C 13 177.90 0.40 . 1 . . . . . . . . 5003 1 563 . 1 1 70 70 GLU CA C 13 62.90 0.40 . 1 . . . . . . . . 5003 1 564 . 1 1 70 70 GLU CB C 13 28.40 0.40 . 1 . . . . . . . . 5003 1 565 . 1 1 70 70 GLU CG C 13 36.60 0.40 . 1 . . . . . . . . 5003 1 566 . 1 1 70 70 GLU N N 15 120.10 0.25 . 1 . . . . . . . . 5003 1 567 . 1 1 71 71 ASP H H 1 8.13 0.02 . 1 . . . . . . . . 5003 1 568 . 1 1 71 71 ASP HA H 1 4.51 0.02 . 1 . . . . . . . . 5003 1 569 . 1 1 71 71 ASP HB2 H 1 2.70 0.02 . 1 . . . . . . . . 5003 1 570 . 1 1 71 71 ASP HB3 H 1 2.70 0.02 . 1 . . . . . . . . 5003 1 571 . 1 1 71 71 ASP C C 13 179.40 0.40 . 1 . . . . . . . . 5003 1 572 . 1 1 71 71 ASP CA C 13 57.50 0.40 . 1 . . . . . . . . 5003 1 573 . 1 1 71 71 ASP CB C 13 40.70 0.40 . 1 . . . . . . . . 5003 1 574 . 1 1 71 71 ASP N N 15 117.60 0.25 . 1 . . . . . . . . 5003 1 575 . 1 1 72 72 SER H H 1 9.21 0.02 . 1 . . . . . . . . 5003 1 576 . 1 1 72 72 SER HA H 1 4.24 0.02 . 1 . . . . . . . . 5003 1 577 . 1 1 72 72 SER HB2 H 1 4.03 0.02 . 1 . . . . . . . . 5003 1 578 . 1 1 72 72 SER HB3 H 1 4.03 0.02 . 1 . . . . . . . . 5003 1 579 . 1 1 72 72 SER C C 13 177.80 0.40 . 1 . . . . . . . . 5003 1 580 . 1 1 72 72 SER CA C 13 61.00 0.40 . 1 . . . . . . . . 5003 1 581 . 1 1 72 72 SER CB C 13 62.70 0.40 . 1 . . . . . . . . 5003 1 582 . 1 1 72 72 SER N N 15 119.40 0.25 . 1 . . . . . . . . 5003 1 583 . 1 1 73 73 MET H H 1 9.00 0.02 . 1 . . . . . . . . 5003 1 584 . 1 1 73 73 MET C C 13 178.00 0.40 . 1 . . . . . . . . 5003 1 585 . 1 1 73 73 MET CA C 13 56.70 0.40 . 1 . . . . . . . . 5003 1 586 . 1 1 73 73 MET CB C 13 29.80 0.40 . 1 . . . . . . . . 5003 1 587 . 1 1 73 73 MET CG C 13 32.00 0.40 . 1 . . . . . . . . 5003 1 588 . 1 1 73 73 MET N N 15 121.80 0.25 . 1 . . . . . . . . 5003 1 589 . 1 1 74 74 SER H H 1 7.96 0.02 . 1 . . . . . . . . 5003 1 590 . 1 1 74 74 SER HA H 1 4.20 0.02 . 1 . . . . . . . . 5003 1 591 . 1 1 74 74 SER HB2 H 1 3.84 0.02 . 2 . . . . . . . . 5003 1 592 . 1 1 74 74 SER HB3 H 1 4.00 0.02 . 2 . . . . . . . . 5003 1 593 . 1 1 74 74 SER C C 13 177.60 0.40 . 1 . . . . . . . . 5003 1 594 . 1 1 74 74 SER CA C 13 61.60 0.40 . 1 . . . . . . . . 5003 1 595 . 1 1 74 74 SER CB C 13 62.90 0.40 . 1 . . . . . . . . 5003 1 596 . 1 1 74 74 SER N N 15 113.70 0.25 . 1 . . . . . . . . 5003 1 597 . 1 1 75 75 GLU H H 1 7.92 0.02 . 1 . . . . . . . . 5003 1 598 . 1 1 75 75 GLU HA H 1 3.72 0.02 . 1 . . . . . . . . 5003 1 599 . 1 1 75 75 GLU HB2 H 1 1.65 0.02 . 2 . . . . . . . . 5003 1 600 . 1 1 75 75 GLU HB3 H 1 1.89 0.02 . 2 . . . . . . . . 5003 1 601 . 1 1 75 75 GLU C C 13 179.50 0.40 . 1 . . . . . . . . 5003 1 602 . 1 1 75 75 GLU CA C 13 59.90 0.40 . 1 . . . . . . . . 5003 1 603 . 1 1 75 75 GLU CB C 13 29.20 0.40 . 1 . . . . . . . . 5003 1 604 . 1 1 75 75 GLU CG C 13 35.90 0.40 . 1 . . . . . . . . 5003 1 605 . 1 1 75 75 GLU N N 15 121.30 0.25 . 1 . . . . . . . . 5003 1 606 . 1 1 76 76 TYR H H 1 8.44 0.02 . 1 . . . . . . . . 5003 1 607 . 1 1 76 76 TYR C C 13 176.50 0.40 . 1 . . . . . . . . 5003 1 608 . 1 1 76 76 TYR CA C 13 60.40 0.40 . 1 . . . . . . . . 5003 1 609 . 1 1 76 76 TYR CB C 13 39.00 0.40 . 1 . . . . . . . . 5003 1 610 . 1 1 76 76 TYR N N 15 121.50 0.25 . 1 . . . . . . . . 5003 1 611 . 1 1 77 77 LEU H H 1 8.22 0.02 . 1 . . . . . . . . 5003 1 612 . 1 1 77 77 LEU HA H 1 2.98 0.02 . 1 . . . . . . . . 5003 1 613 . 1 1 77 77 LEU HB2 H 1 1.13 0.02 . 2 . . . . . . . . 5003 1 614 . 1 1 77 77 LEU HB3 H 1 1.67 0.02 . 2 . . . . . . . . 5003 1 615 . 1 1 77 77 LEU C C 13 177.60 0.40 . 1 . . . . . . . . 5003 1 616 . 1 1 77 77 LEU CA C 13 55.40 0.40 . 1 . . . . . . . . 5003 1 617 . 1 1 77 77 LEU CB C 13 41.90 0.40 . 1 . . . . . . . . 5003 1 618 . 1 1 77 77 LEU CG C 13 26.90 0.40 . 1 . . . . . . . . 5003 1 619 . 1 1 77 77 LEU CD1 C 13 21.10 0.40 . 1 . . . . . . . . 5003 1 620 . 1 1 77 77 LEU CD2 C 13 21.10 0.40 . 1 . . . . . . . . 5003 1 621 . 1 1 77 77 LEU N N 15 111.40 0.25 . 1 . . . . . . . . 5003 1 622 . 1 1 78 78 THR H H 1 7.26 0.02 . 1 . . . . . . . . 5003 1 623 . 1 1 78 78 THR HA H 1 4.07 0.02 . 1 . . . . . . . . 5003 1 624 . 1 1 78 78 THR HB H 1 3.79 0.02 . 1 . . . . . . . . 5003 1 625 . 1 1 78 78 THR C C 13 174.30 0.40 . 1 . . . . . . . . 5003 1 626 . 1 1 78 78 THR CA C 13 66.30 0.40 . 1 . . . . . . . . 5003 1 627 . 1 1 78 78 THR CB C 13 68.20 0.40 . 1 . . . . . . . . 5003 1 628 . 1 1 78 78 THR CG2 C 13 20.50 0.40 . 1 . . . . . . . . 5003 1 629 . 1 1 78 78 THR N N 15 115.60 0.25 . 1 . . . . . . . . 5003 1 630 . 1 1 79 79 ASN H H 1 6.15 0.02 . 1 . . . . . . . . 5003 1 631 . 1 1 79 79 ASN C C 13 172.50 0.40 . 1 . . . . . . . . 5003 1 632 . 1 1 79 79 ASN CA C 13 51.80 0.40 . 1 . . . . . . . . 5003 1 633 . 1 1 79 79 ASN CB C 13 37.00 0.40 . 1 . . . . . . . . 5003 1 634 . 1 1 79 79 ASN N N 15 108.50 0.25 . 1 . . . . . . . . 5003 1 635 . 1 1 80 80 PRO HA H 1 3.50 0.02 . 1 . . . . . . . . 5003 1 636 . 1 1 80 80 PRO HB2 H 1 0.40 0.02 . 2 . . . . . . . . 5003 1 637 . 1 1 80 80 PRO HB3 H 1 0.88 0.02 . 2 . . . . . . . . 5003 1 638 . 1 1 80 80 PRO C C 13 176.10 0.40 . 1 . . . . . . . . 5003 1 639 . 1 1 80 80 PRO CA C 13 65.60 0.40 . 1 . . . . . . . . 5003 1 640 . 1 1 80 80 PRO CB C 13 30.10 0.40 . 1 . . . . . . . . 5003 1 641 . 1 1 80 80 PRO CG C 13 26.60 0.40 . 1 . . . . . . . . 5003 1 642 . 1 1 80 80 PRO CD C 13 48.90 0.40 . 1 . . . . . . . . 5003 1 643 . 1 1 81 81 ALA H H 1 7.43 0.02 . 1 . . . . . . . . 5003 1 644 . 1 1 81 81 ALA HA H 1 3.70 0.02 . 1 . . . . . . . . 5003 1 645 . 1 1 81 81 ALA HB1 H 1 1.07 0.02 . 1 . . . . . . . . 5003 1 646 . 1 1 81 81 ALA HB2 H 1 1.07 0.02 . 1 . . . . . . . . 5003 1 647 . 1 1 81 81 ALA HB3 H 1 1.07 0.02 . 1 . . . . . . . . 5003 1 648 . 1 1 81 81 ALA C C 13 179.00 0.40 . 1 . . . . . . . . 5003 1 649 . 1 1 81 81 ALA CA C 13 53.30 0.40 . 1 . . . . . . . . 5003 1 650 . 1 1 81 81 ALA CB C 13 17.90 0.40 . 1 . . . . . . . . 5003 1 651 . 1 1 81 81 ALA N N 15 115.80 0.25 . 1 . . . . . . . . 5003 1 652 . 1 1 82 82 LYS H H 1 6.92 0.02 . 1 . . . . . . . . 5003 1 653 . 1 1 82 82 LYS HA H 1 3.88 0.02 . 1 . . . . . . . . 5003 1 654 . 1 1 82 82 LYS HB2 H 1 1.51 0.02 . 2 . . . . . . . . 5003 1 655 . 1 1 82 82 LYS HB3 H 1 2.87 0.02 . 2 . . . . . . . . 5003 1 656 . 1 1 82 82 LYS C C 13 177.10 0.40 . 1 . . . . . . . . 5003 1 657 . 1 1 82 82 LYS CA C 13 57.00 0.40 . 1 . . . . . . . . 5003 1 658 . 1 1 82 82 LYS CB C 13 33.20 0.40 . 1 . . . . . . . . 5003 1 659 . 1 1 82 82 LYS CG C 13 24.80 0.40 . 1 . . . . . . . . 5003 1 660 . 1 1 82 82 LYS CD C 13 29.20 0.40 . 1 . . . . . . . . 5003 1 661 . 1 1 82 82 LYS CE C 13 42.10 0.40 . 1 . . . . . . . . 5003 1 662 . 1 1 82 82 LYS N N 15 115.80 0.25 . 1 . . . . . . . . 5003 1 663 . 1 1 83 83 TYR H H 1 7.39 0.02 . 1 . . . . . . . . 5003 1 664 . 1 1 83 83 TYR C C 13 176.00 0.40 . 1 . . . . . . . . 5003 1 665 . 1 1 83 83 TYR CA C 13 61.20 0.40 . 1 . . . . . . . . 5003 1 666 . 1 1 83 83 TYR CB C 13 39.90 0.40 . 1 . . . . . . . . 5003 1 667 . 1 1 83 83 TYR N N 15 119.90 0.25 . 1 . . . . . . . . 5003 1 668 . 1 1 84 84 ILE H H 1 8.25 0.02 . 1 . . . . . . . . 5003 1 669 . 1 1 84 84 ILE C C 13 176.00 0.40 . 1 . . . . . . . . 5003 1 670 . 1 1 84 84 ILE CA C 13 58.80 0.40 . 1 . . . . . . . . 5003 1 671 . 1 1 84 84 ILE CB C 13 37.50 0.40 . 1 . . . . . . . . 5003 1 672 . 1 1 84 84 ILE N N 15 113.80 0.25 . 1 . . . . . . . . 5003 1 673 . 1 1 85 85 PRO C C 13 178.70 0.40 . 1 . . . . . . . . 5003 1 674 . 1 1 85 85 PRO CA C 13 63.80 0.40 . 1 . . . . . . . . 5003 1 675 . 1 1 85 85 PRO CB C 13 30.90 0.40 . 1 . . . . . . . . 5003 1 676 . 1 1 85 85 PRO CG C 13 27.50 0.40 . 1 . . . . . . . . 5003 1 677 . 1 1 85 85 PRO CD C 13 49.20 0.40 . 1 . . . . . . . . 5003 1 678 . 1 1 86 86 GLY H H 1 8.85 0.02 . 1 . . . . . . . . 5003 1 679 . 1 1 86 86 GLY HA2 H 1 4.20 0.02 . 2 . . . . . . . . 5003 1 680 . 1 1 86 86 GLY HA3 H 1 3.50 0.02 . 2 . . . . . . . . 5003 1 681 . 1 1 86 86 GLY C C 13 175.90 0.40 . 1 . . . . . . . . 5003 1 682 . 1 1 86 86 GLY CA C 13 44.30 0.40 . 1 . . . . . . . . 5003 1 683 . 1 1 86 86 GLY N N 15 112.30 0.25 . 1 . . . . . . . . 5003 1 684 . 1 1 87 87 THR H H 1 8.27 0.02 . 1 . . . . . . . . 5003 1 685 . 1 1 87 87 THR HA H 1 4.47 0.02 . 1 . . . . . . . . 5003 1 686 . 1 1 87 87 THR HB H 1 4.16 0.02 . 1 . . . . . . . . 5003 1 687 . 1 1 87 87 THR C C 13 172.80 0.40 . 1 . . . . . . . . 5003 1 688 . 1 1 87 87 THR CA C 13 61.30 0.40 . 1 . . . . . . . . 5003 1 689 . 1 1 87 87 THR CB C 13 68.00 0.40 . 1 . . . . . . . . 5003 1 690 . 1 1 87 87 THR CG2 C 13 18.80 0.40 . 1 . . . . . . . . 5003 1 691 . 1 1 87 87 THR N N 15 115.50 0.25 . 1 . . . . . . . . 5003 1 692 . 1 1 88 88 LYS H H 1 7.84 0.02 . 1 . . . . . . . . 5003 1 693 . 1 1 88 88 LYS HA H 1 4.61 0.02 . 1 . . . . . . . . 5003 1 694 . 1 1 88 88 LYS HB2 H 1 1.79 0.02 . 2 . . . . . . . . 5003 1 695 . 1 1 88 88 LYS HB3 H 1 2.24 0.02 . 2 . . . . . . . . 5003 1 696 . 1 1 88 88 LYS C C 13 176.00 0.40 . 1 . . . . . . . . 5003 1 697 . 1 1 88 88 LYS CA C 13 55.10 0.40 . 1 . . . . . . . . 5003 1 698 . 1 1 88 88 LYS CB C 13 32.50 0.40 . 1 . . . . . . . . 5003 1 699 . 1 1 88 88 LYS CG C 13 24.20 0.40 . 1 . . . . . . . . 5003 1 700 . 1 1 88 88 LYS CD C 13 29.70 0.40 . 1 . . . . . . . . 5003 1 701 . 1 1 88 88 LYS N N 15 122.80 0.25 . 1 . . . . . . . . 5003 1 702 . 1 1 89 89 MET H H 1 6.91 0.02 . 1 . . . . . . . . 5003 1 703 . 1 1 89 89 MET HA H 1 3.01 0.02 . 1 . . . . . . . . 5003 1 704 . 1 1 89 89 MET C C 13 171.90 0.40 . 1 . . . . . . . . 5003 1 705 . 1 1 89 89 MET CA C 13 56.10 0.40 . 1 . . . . . . . . 5003 1 706 . 1 1 89 89 MET CB C 13 27.10 0.40 . 1 . . . . . . . . 5003 1 707 . 1 1 89 89 MET N N 15 123.30 0.25 . 1 . . . . . . . . 5003 1 708 . 1 1 90 90 ALA H H 1 8.26 0.02 . 1 . . . . . . . . 5003 1 709 . 1 1 90 90 ALA HA H 1 3.95 0.02 . 1 . . . . . . . . 5003 1 710 . 1 1 90 90 ALA HB1 H 1 1.26 0.02 . 1 . . . . . . . . 5003 1 711 . 1 1 90 90 ALA HB2 H 1 1.26 0.02 . 1 . . . . . . . . 5003 1 712 . 1 1 90 90 ALA HB3 H 1 1.26 0.02 . 1 . . . . . . . . 5003 1 713 . 1 1 90 90 ALA C C 13 174.00 0.40 . 1 . . . . . . . . 5003 1 714 . 1 1 90 90 ALA CA C 13 50.80 0.40 . 1 . . . . . . . . 5003 1 715 . 1 1 90 90 ALA CB C 13 16.80 0.40 . 1 . . . . . . . . 5003 1 716 . 1 1 90 90 ALA N N 15 136.90 0.25 . 1 . . . . . . . . 5003 1 717 . 1 1 91 91 PHE H H 1 6.17 0.02 . 1 . . . . . . . . 5003 1 718 . 1 1 91 91 PHE HA H 1 4.32 0.02 . 1 . . . . . . . . 5003 1 719 . 1 1 91 91 PHE HB2 H 1 1.75 0.02 . 2 . . . . . . . . 5003 1 720 . 1 1 91 91 PHE HB3 H 1 0.47 0.02 . 2 . . . . . . . . 5003 1 721 . 1 1 91 91 PHE C C 13 174.30 0.40 . 1 . . . . . . . . 5003 1 722 . 1 1 91 91 PHE CA C 13 56.30 0.40 . 1 . . . . . . . . 5003 1 723 . 1 1 91 91 PHE CB C 13 41.60 0.40 . 1 . . . . . . . . 5003 1 724 . 1 1 91 91 PHE N N 15 120.40 0.25 . 1 . . . . . . . . 5003 1 725 . 1 1 92 92 ALA H H 1 8.27 0.02 . 1 . . . . . . . . 5003 1 726 . 1 1 92 92 ALA HA H 1 3.95 0.02 . 1 . . . . . . . . 5003 1 727 . 1 1 92 92 ALA C C 13 176.90 0.40 . 1 . . . . . . . . 5003 1 728 . 1 1 92 92 ALA CA C 13 54.20 0.40 . 1 . . . . . . . . 5003 1 729 . 1 1 92 92 ALA CB C 13 18.60 0.40 . 1 . . . . . . . . 5003 1 730 . 1 1 92 92 ALA N N 15 129.70 0.25 . 1 . . . . . . . . 5003 1 731 . 1 1 93 93 GLY HA2 H 1 4.12 0.02 . 1 . . . . . . . . 5003 1 732 . 1 1 93 93 GLY HA3 H 1 2.95 0.02 . 1 . . . . . . . . 5003 1 733 . 1 1 93 93 GLY C C 13 172.30 0.40 . 1 . . . . . . . . 5003 1 734 . 1 1 93 93 GLY CA C 13 43.10 0.40 . 1 . . . . . . . . 5003 1 735 . 1 1 94 94 LEU H H 1 8.40 0.02 . 1 . . . . . . . . 5003 1 736 . 1 1 94 94 LEU HA H 1 4.62 0.02 . 1 . . . . . . . . 5003 1 737 . 1 1 94 94 LEU HB2 H 1 1.39 0.02 . 1 . . . . . . . . 5003 1 738 . 1 1 94 94 LEU HB3 H 1 1.55 0.02 . 1 . . . . . . . . 5003 1 739 . 1 1 94 94 LEU C C 13 175.40 0.40 . 1 . . . . . . . . 5003 1 740 . 1 1 94 94 LEU CA C 13 52.90 0.40 . 1 . . . . . . . . 5003 1 741 . 1 1 94 94 LEU CB C 13 43.00 0.40 . 1 . . . . . . . . 5003 1 742 . 1 1 94 94 LEU CG C 13 27.00 0.40 . 1 . . . . . . . . 5003 1 743 . 1 1 94 94 LEU CD1 C 13 25.10 0.40 . 1 . . . . . . . . 5003 1 744 . 1 1 94 94 LEU CD2 C 13 25.60 0.40 . 1 . . . . . . . . 5003 1 745 . 1 1 94 94 LEU N N 15 122.70 0.25 . 1 . . . . . . . . 5003 1 746 . 1 1 95 95 LYS H H 1 8.47 0.02 . 1 . . . . . . . . 5003 1 747 . 1 1 95 95 LYS HA H 1 3.91 0.02 . 1 . . . . . . . . 5003 1 748 . 1 1 95 95 LYS HB2 H 1 1.74 0.02 . 1 . . . . . . . . 5003 1 749 . 1 1 95 95 LYS HB3 H 1 1.74 0.02 . 1 . . . . . . . . 5003 1 750 . 1 1 95 95 LYS C C 13 177.90 0.40 . 1 . . . . . . . . 5003 1 751 . 1 1 95 95 LYS CA C 13 57.70 0.40 . 1 . . . . . . . . 5003 1 752 . 1 1 95 95 LYS CB C 13 32.50 0.40 . 1 . . . . . . . . 5003 1 753 . 1 1 95 95 LYS CG C 13 24.70 0.40 . 1 . . . . . . . . 5003 1 754 . 1 1 95 95 LYS CD C 13 28.20 0.40 . 1 . . . . . . . . 5003 1 755 . 1 1 95 95 LYS CE C 13 42.60 0.40 . 1 . . . . . . . . 5003 1 756 . 1 1 95 95 LYS N N 15 122.70 0.25 . 1 . . . . . . . . 5003 1 757 . 1 1 96 96 LYS H H 1 8.76 0.02 . 1 . . . . . . . . 5003 1 758 . 1 1 96 96 LYS HA H 1 4.36 0.02 . 1 . . . . . . . . 5003 1 759 . 1 1 96 96 LYS HB2 H 1 1.76 0.02 . 2 . . . . . . . . 5003 1 760 . 1 1 96 96 LYS HB3 H 1 1.78 0.02 . 2 . . . . . . . . 5003 1 761 . 1 1 96 96 LYS C C 13 176.90 0.40 . 1 . . . . . . . . 5003 1 762 . 1 1 96 96 LYS CA C 13 55.80 0.40 . 1 . . . . . . . . 5003 1 763 . 1 1 96 96 LYS CB C 13 32.10 0.40 . 1 . . . . . . . . 5003 1 764 . 1 1 96 96 LYS CG C 13 24.80 0.40 . 1 . . . . . . . . 5003 1 765 . 1 1 96 96 LYS CD C 13 28.90 0.40 . 1 . . . . . . . . 5003 1 766 . 1 1 96 96 LYS CE C 13 41.90 0.40 . 1 . . . . . . . . 5003 1 767 . 1 1 96 96 LYS N N 15 119.90 0.25 . 1 . . . . . . . . 5003 1 768 . 1 1 97 97 GLU H H 1 9.00 0.02 . 1 . . . . . . . . 5003 1 769 . 1 1 97 97 GLU HA H 1 4.30 0.02 . 1 . . . . . . . . 5003 1 770 . 1 1 97 97 GLU HB2 H 1 2.01 0.02 . 1 . . . . . . . . 5003 1 771 . 1 1 97 97 GLU HB3 H 1 2.01 0.02 . 1 . . . . . . . . 5003 1 772 . 1 1 97 97 GLU C C 13 177.60 0.40 . 1 . . . . . . . . 5003 1 773 . 1 1 97 97 GLU CA C 13 59.90 0.40 . 1 . . . . . . . . 5003 1 774 . 1 1 97 97 GLU CB C 13 29.40 0.40 . 1 . . . . . . . . 5003 1 775 . 1 1 97 97 GLU CG C 13 35.30 0.40 . 1 . . . . . . . . 5003 1 776 . 1 1 97 97 GLU N N 15 129.20 0.25 . 1 . . . . . . . . 5003 1 777 . 1 1 98 98 LYS H H 1 8.70 0.02 . 1 . . . . . . . . 5003 1 778 . 1 1 98 98 LYS HA H 1 3.92 0.02 . 1 . . . . . . . . 5003 1 779 . 1 1 98 98 LYS HB2 H 1 1.63 0.02 . 2 . . . . . . . . 5003 1 780 . 1 1 98 98 LYS HB3 H 1 1.77 0.02 . 2 . . . . . . . . 5003 1 781 . 1 1 98 98 LYS C C 13 178.00 0.40 . 1 . . . . . . . . 5003 1 782 . 1 1 98 98 LYS CA C 13 59.50 0.40 . 1 . . . . . . . . 5003 1 783 . 1 1 98 98 LYS CB C 13 32.20 0.40 . 1 . . . . . . . . 5003 1 784 . 1 1 98 98 LYS CG C 13 24.50 0.40 . 1 . . . . . . . . 5003 1 785 . 1 1 98 98 LYS CD C 13 28.90 0.40 . 1 . . . . . . . . 5003 1 786 . 1 1 98 98 LYS CE C 13 42.10 0.40 . 1 . . . . . . . . 5003 1 787 . 1 1 98 98 LYS N N 15 117.10 0.25 . 1 . . . . . . . . 5003 1 788 . 1 1 99 99 ASP H H 1 6.43 0.02 . 1 . . . . . . . . 5003 1 789 . 1 1 99 99 ASP HA H 1 4.30 0.02 . 1 . . . . . . . . 5003 1 790 . 1 1 99 99 ASP HB2 H 1 2.54 0.02 . 2 . . . . . . . . 5003 1 791 . 1 1 99 99 ASP HB3 H 1 2.89 0.02 . 2 . . . . . . . . 5003 1 792 . 1 1 99 99 ASP C C 13 178.10 0.40 . 1 . . . . . . . . 5003 1 793 . 1 1 99 99 ASP CA C 13 56.80 0.40 . 1 . . . . . . . . 5003 1 794 . 1 1 99 99 ASP CB C 13 40.20 0.40 . 1 . . . . . . . . 5003 1 795 . 1 1 99 99 ASP N N 15 115.80 0.25 . 1 . . . . . . . . 5003 1 796 . 1 1 100 100 ARG H H 1 7.52 0.02 . 1 . . . . . . . . 5003 1 797 . 1 1 100 100 ARG HA H 1 3.82 0.02 . 1 . . . . . . . . 5003 1 798 . 1 1 100 100 ARG HB2 H 1 2.09 0.02 . 1 . . . . . . . . 5003 1 799 . 1 1 100 100 ARG HB3 H 1 2.09 0.02 . 1 . . . . . . . . 5003 1 800 . 1 1 100 100 ARG C C 13 178.00 0.40 . 1 . . . . . . . . 5003 1 801 . 1 1 100 100 ARG CA C 13 61.40 0.40 . 1 . . . . . . . . 5003 1 802 . 1 1 100 100 ARG CB C 13 30.80 0.40 . 1 . . . . . . . . 5003 1 803 . 1 1 100 100 ARG CG C 13 43.80 0.40 . 1 . . . . . . . . 5003 1 804 . 1 1 100 100 ARG N N 15 118.00 0.25 . 1 . . . . . . . . 5003 1 805 . 1 1 101 101 ASN H H 1 8.83 0.02 . 1 . . . . . . . . 5003 1 806 . 1 1 101 101 ASN HA H 1 4.68 0.02 . 1 . . . . . . . . 5003 1 807 . 1 1 101 101 ASN HB2 H 1 2.73 0.02 . 2 . . . . . . . . 5003 1 808 . 1 1 101 101 ASN HB3 H 1 3.04 0.02 . 2 . . . . . . . . 5003 1 809 . 1 1 101 101 ASN C C 13 180.00 0.40 . 1 . . . . . . . . 5003 1 810 . 1 1 101 101 ASN CA C 13 56.00 0.40 . 1 . . . . . . . . 5003 1 811 . 1 1 101 101 ASN CB C 13 36.90 0.40 . 1 . . . . . . . . 5003 1 812 . 1 1 101 101 ASN N N 15 118.10 0.25 . 1 . . . . . . . . 5003 1 813 . 1 1 102 102 ASP H H 1 8.79 0.02 . 1 . . . . . . . . 5003 1 814 . 1 1 102 102 ASP HA H 1 4.21 0.02 . 1 . . . . . . . . 5003 1 815 . 1 1 102 102 ASP HB2 H 1 2.67 0.02 . 1 . . . . . . . . 5003 1 816 . 1 1 102 102 ASP HB3 H 1 2.67 0.02 . 1 . . . . . . . . 5003 1 817 . 1 1 102 102 ASP C C 13 177.90 0.40 . 1 . . . . . . . . 5003 1 818 . 1 1 102 102 ASP CA C 13 59.00 0.40 . 1 . . . . . . . . 5003 1 819 . 1 1 102 102 ASP CB C 13 40.10 0.40 . 1 . . . . . . . . 5003 1 820 . 1 1 102 102 ASP N N 15 126.20 0.25 . 1 . . . . . . . . 5003 1 821 . 1 1 103 103 LEU H H 1 8.54 0.02 . 1 . . . . . . . . 5003 1 822 . 1 1 103 103 LEU HA H 1 4.27 0.02 . 1 . . . . . . . . 5003 1 823 . 1 1 103 103 LEU HB2 H 1 1.76 0.02 . 2 . . . . . . . . 5003 1 824 . 1 1 103 103 LEU HB3 H 1 2.16 0.02 . 2 . . . . . . . . 5003 1 825 . 1 1 103 103 LEU C C 13 179.30 0.40 . 1 . . . . . . . . 5003 1 826 . 1 1 103 103 LEU CA C 13 59.00 0.40 . 1 . . . . . . . . 5003 1 827 . 1 1 103 103 LEU CB C 13 42.10 0.40 . 1 . . . . . . . . 5003 1 828 . 1 1 103 103 LEU CG C 13 29.30 0.40 . 1 . . . . . . . . 5003 1 829 . 1 1 103 103 LEU CD1 C 13 25.10 0.40 . 1 . . . . . . . . 5003 1 830 . 1 1 103 103 LEU CD2 C 13 25.10 0.40 . 1 . . . . . . . . 5003 1 831 . 1 1 103 103 LEU N N 15 120.80 0.25 . 1 . . . . . . . . 5003 1 832 . 1 1 104 104 ILE H H 1 9.31 0.02 . 1 . . . . . . . . 5003 1 833 . 1 1 104 104 ILE HA H 1 3.69 0.02 . 1 . . . . . . . . 5003 1 834 . 1 1 104 104 ILE HB H 1 2.09 0.02 . 1 . . . . . . . . 5003 1 835 . 1 1 104 104 ILE C C 13 177.30 0.40 . 1 . . . . . . . . 5003 1 836 . 1 1 104 104 ILE CA C 13 65.90 0.40 . 1 . . . . . . . . 5003 1 837 . 1 1 104 104 ILE CB C 13 37.70 0.40 . 1 . . . . . . . . 5003 1 838 . 1 1 104 104 ILE CG2 C 13 18.30 0.40 . 1 . . . . . . . . 5003 1 839 . 1 1 104 104 ILE CD1 C 13 13.60 0.40 . 1 . . . . . . . . 5003 1 840 . 1 1 104 104 ILE N N 15 120.30 0.25 . 1 . . . . . . . . 5003 1 841 . 1 1 105 105 THR H H 1 8.37 0.02 . 1 . . . . . . . . 5003 1 842 . 1 1 105 105 THR C C 13 177.20 0.40 . 1 . . . . . . . . 5003 1 843 . 1 1 105 105 THR CA C 13 68.10 0.40 . 1 . . . . . . . . 5003 1 844 . 1 1 105 105 THR CB C 13 69.30 0.40 . 1 . . . . . . . . 5003 1 845 . 1 1 105 105 THR CG2 C 13 20.40 0.40 . 1 . . . . . . . . 5003 1 846 . 1 1 105 105 THR N N 15 119.00 0.25 . 1 . . . . . . . . 5003 1 847 . 1 1 106 106 TYR H H 1 7.91 0.02 . 1 . . . . . . . . 5003 1 848 . 1 1 106 106 TYR HA H 1 4.13 0.02 . 1 . . . . . . . . 5003 1 849 . 1 1 106 106 TYR HB2 H 1 3.12 0.02 . 2 . . . . . . . . 5003 1 850 . 1 1 106 106 TYR HB3 H 1 3.69 0.02 . 2 . . . . . . . . 5003 1 851 . 1 1 106 106 TYR C C 13 176.60 0.40 . 1 . . . . . . . . 5003 1 852 . 1 1 106 106 TYR CA C 13 61.50 0.40 . 1 . . . . . . . . 5003 1 853 . 1 1 106 106 TYR CB C 13 37.70 0.40 . 1 . . . . . . . . 5003 1 854 . 1 1 106 106 TYR N N 15 120.50 0.25 . 1 . . . . . . . . 5003 1 855 . 1 1 107 107 MET H H 1 9.11 0.02 . 1 . . . . . . . . 5003 1 856 . 1 1 107 107 MET HA H 1 3.18 0.02 . 1 . . . . . . . . 5003 1 857 . 1 1 107 107 MET HB2 H 1 2.15 0.02 . 2 . . . . . . . . 5003 1 858 . 1 1 107 107 MET HB3 H 1 2.39 0.02 . 2 . . . . . . . . 5003 1 859 . 1 1 107 107 MET C C 13 177.70 0.40 . 1 . . . . . . . . 5003 1 860 . 1 1 107 107 MET CA C 13 60.40 0.40 . 1 . . . . . . . . 5003 1 861 . 1 1 107 107 MET CB C 13 34.50 0.40 . 1 . . . . . . . . 5003 1 862 . 1 1 107 107 MET CG C 13 31.90 0.40 . 1 . . . . . . . . 5003 1 863 . 1 1 107 107 MET N N 15 118.60 0.25 . 1 . . . . . . . . 5003 1 864 . 1 1 108 108 THR H H 1 8.63 0.02 . 1 . . . . . . . . 5003 1 865 . 1 1 108 108 THR HA H 1 3.80 0.02 . 1 . . . . . . . . 5003 1 866 . 1 1 108 108 THR HB H 1 3.62 0.02 . 1 . . . . . . . . 5003 1 867 . 1 1 108 108 THR C C 13 176.00 0.40 . 1 . . . . . . . . 5003 1 868 . 1 1 108 108 THR CA C 13 65.00 0.40 . 1 . . . . . . . . 5003 1 869 . 1 1 108 108 THR CB C 13 68.80 0.40 . 1 . . . . . . . . 5003 1 870 . 1 1 108 108 THR CG2 C 13 21.20 0.40 . 1 . . . . . . . . 5003 1 871 . 1 1 108 108 THR N N 15 109.50 0.25 . 1 . . . . . . . . 5003 1 872 . 1 1 109 109 LYS H H 1 6.75 0.02 . 1 . . . . . . . . 5003 1 873 . 1 1 109 109 LYS HA H 1 4.11 0.02 . 1 . . . . . . . . 5003 1 874 . 1 1 109 109 LYS HB2 H 1 1.76 0.02 . 1 . . . . . . . . 5003 1 875 . 1 1 109 109 LYS HB3 H 1 1.76 0.02 . 1 . . . . . . . . 5003 1 876 . 1 1 109 109 LYS C C 13 178.30 0.40 . 1 . . . . . . . . 5003 1 877 . 1 1 109 109 LYS CA C 13 57.60 0.40 . 1 . . . . . . . . 5003 1 878 . 1 1 109 109 LYS CB C 13 32.50 0.40 . 1 . . . . . . . . 5003 1 879 . 1 1 109 109 LYS CG C 13 24.40 0.40 . 1 . . . . . . . . 5003 1 880 . 1 1 109 109 LYS CD C 13 28.80 0.40 . 1 . . . . . . . . 5003 1 881 . 1 1 109 109 LYS CE C 13 41.60 0.40 . 1 . . . . . . . . 5003 1 882 . 1 1 109 109 LYS N N 15 120.00 0.25 . 1 . . . . . . . . 5003 1 883 . 1 1 110 110 ALA H H 1 8.12 0.02 . 1 . . . . . . . . 5003 1 884 . 1 1 110 110 ALA C C 13 178.50 0.40 . 1 . . . . . . . . 5003 1 885 . 1 1 110 110 ALA CA C 13 53.60 0.40 . 1 . . . . . . . . 5003 1 886 . 1 1 110 110 ALA CB C 13 18.40 0.40 . 1 . . . . . . . . 5003 1 887 . 1 1 110 110 ALA N N 15 120.80 0.25 . 1 . . . . . . . . 5003 1 888 . 1 1 111 111 ALA H H 1 8.35 0.02 . 1 . . . . . . . . 5003 1 889 . 1 1 111 111 ALA HA H 1 3.98 0.02 . 1 . . . . . . . . 5003 1 890 . 1 1 111 111 ALA HB1 H 1 1.32 0.02 . 1 . . . . . . . . 5003 1 891 . 1 1 111 111 ALA HB2 H 1 1.32 0.02 . 1 . . . . . . . . 5003 1 892 . 1 1 111 111 ALA HB3 H 1 1.32 0.02 . 1 . . . . . . . . 5003 1 893 . 1 1 111 111 ALA C C 13 176.50 0.40 . 1 . . . . . . . . 5003 1 894 . 1 1 111 111 ALA CA C 13 51.90 0.40 . 1 . . . . . . . . 5003 1 895 . 1 1 111 111 ALA CB C 13 18.90 0.40 . 1 . . . . . . . . 5003 1 896 . 1 1 111 111 ALA N N 15 115.30 0.25 . 1 . . . . . . . . 5003 1 897 . 1 1 112 112 LYS H H 1 6.72 0.02 . 1 . . . . . . . . 5003 1 898 . 1 1 112 112 LYS C C 13 180.90 0.40 . 1 . . . . . . . . 5003 1 899 . 1 1 112 112 LYS CA C 13 58.50 0.40 . 1 . . . . . . . . 5003 1 900 . 1 1 112 112 LYS CB C 13 33.30 0.40 . 1 . . . . . . . . 5003 1 901 . 1 1 112 112 LYS N N 15 124.90 0.25 . 1 . . . . . . . . 5003 1 stop_ save_