data_5269 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5269 _Entry.Title ; Assignment of the 1H, 13C, and 15N signals of Synechocystis sp. PCC 6803 methemoglobin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-01-31 _Entry.Accession_date 2002-01-31 _Entry.Last_release_date 2002-01-31 _Entry.Original_release_date 2002-01-31 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 Christopher Falzone . J. . . 5269 2 Juliette Lecomte . T.J. . . 5269 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5269 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 494 5269 '15N chemical shifts' 130 5269 '1H chemical shifts' 807 5269 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 . . 2002-08-23 . original BMRB . 5269 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5269 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22056593 _Citation.DOI . _Citation.PubMed_ID 12061721 _Citation.Full_citation . _Citation.Title ; Letter to the Editor: Assignment of the 1H, 13C, and 15N signals of Synechocystis sp. PCC 6803 methemoglobin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 23 _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 71 _Citation.Page_last 72 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Christopher Falzone . J. . . 5269 1 2 Juliette Lecomte . T.J. . . 5269 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID glbN 5269 1 globin 5269 1 'truncated hemoglobin' 5269 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_GlbN _Assembly.Sf_category assembly _Assembly.Sf_framecode system_GlbN _Assembly.Entry_ID 5269 _Assembly.ID 1 _Assembly.Name trHb _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 yes _Assembly.Thiol_state 'not present' _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 5269 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 GlbN 1 $GlbN . . . native . . . . . 5269 1 2 Heme 2 $HEM . . . native . . . . . 5269 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 coordination single . 1 . 1 HIS 46 46 NE2 . 2 . 2 HEM 1 1 FE . . . . . . . . . . 5269 1 2 coordination single . 1 . 1 HIS 70 70 NE2 . 2 . 2 HEM 1 1 FE . . . . . . . . . . 5269 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID GlbN abbreviation 5269 1 trHb system 5269 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GlbN _Entity.Sf_category entity _Entity.Sf_framecode GlbN _Entity.Entry_ID 5269 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cyanobacterial hemoglobin' _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 ; MSTLYEKLGGTTAVDLAVDK FYERVLQDDRIKHFFADVDM AKQRAHQKAFLTYAFGGTDK YDGRYMREAHKELVENHGLN GEHFDAVAEDLLATLKEMGV PEDLIAEVAAVAGAPAHKRD VLNQ ; _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 124 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14353 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 . no PDB 1MWB . 'Solution Structure Of The Recombinant Hemoglobin From The Cyanobacterium Synechocystis Sp. Pcc 6803 In Its Hemichrome State' . . . . . 99.19 123 100.00 100.00 5.16e-65 . . . . 5269 1 . no PDB 1RTX . 'Crystal Structure Of Synechocystis Hemoglobin With A Covalent Heme Linkage' . . . . . 99.19 123 100.00 100.00 5.16e-65 . . . . 5269 1 . no PDB 1S69 . 'The X-Ray Structure Of The Cyanobacteria Synechocystis Hemoglobin "cyanoglobin" With Cyanide Ligand' . . . . . 100.00 124 100.00 100.00 1.17e-65 . . . . 5269 1 . no PDB 1S6A . 'The X-Ray Structure Of The Cyanobacteria Synechocystis Hemoglobin "cyanoglobin" With Azide Ligand' . . . . . 100.00 124 100.00 100.00 1.17e-65 . . . . 5269 1 . no PDB 2HZ1 . 'The X-Ray Crystal Structure Of Ferrous Synechocystis Hemoglobin With A Covalent Linkage' . . . . . 99.19 123 100.00 100.00 5.16e-65 . . . . 5269 1 . no PDB 2HZ2 . 'The X-Ray Crystal Structure Of Ferric Synechocystis Hemoglobin H117a Mutant With A Covalent Linkage' . . . . . 99.19 123 99.19 99.19 5.62e-64 . . . . 5269 1 . no PDB 2HZ3 . 'The X-Ray Crystal Structure Of Ferrous Synechocystis Hemoglobin H117a Mutant With A Covalent Linkage' . . . . . 99.19 123 99.19 99.19 5.62e-64 . . . . 5269 1 . no DBJ BAA17991 . 'cyanoglobin [Synechocystis sp. PCC 6803]' . . . . . 100.00 124 100.00 100.00 1.17e-65 . . . . 5269 1 . no REF NP_441311 . 'cyanoglobin [Synechocystis sp. PCC 6803]' . . . . . 100.00 124 100.00 100.00 1.17e-65 . . . . 5269 1 . no SWISS-PROT P73925 . 'Cyanoglobin (Hemoglobin) (Hb)' . . . . . 100.00 124 100.00 100.00 1.17e-65 . . . . 5269 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Hb abbreviation 5269 1 'cyanobacterial hemoglobin' common 5269 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 . MET . 5269 1 2 . SER . 5269 1 3 . THR . 5269 1 4 . LEU . 5269 1 5 . TYR . 5269 1 6 . GLU . 5269 1 7 . LYS . 5269 1 8 . LEU . 5269 1 9 . GLY . 5269 1 10 . GLY . 5269 1 11 . THR . 5269 1 12 . THR . 5269 1 13 . ALA . 5269 1 14 . VAL . 5269 1 15 . ASP . 5269 1 16 . LEU . 5269 1 17 . ALA . 5269 1 18 . VAL . 5269 1 19 . ASP . 5269 1 20 . LYS . 5269 1 21 . PHE . 5269 1 22 . TYR . 5269 1 23 . GLU . 5269 1 24 . ARG . 5269 1 25 . VAL . 5269 1 26 . LEU . 5269 1 27 . GLN . 5269 1 28 . ASP . 5269 1 29 . ASP . 5269 1 30 . ARG . 5269 1 31 . ILE . 5269 1 32 . LYS . 5269 1 33 . HIS . 5269 1 34 . PHE . 5269 1 35 . PHE . 5269 1 36 . ALA . 5269 1 37 . ASP . 5269 1 38 . VAL . 5269 1 39 . ASP . 5269 1 40 . MET . 5269 1 41 . ALA . 5269 1 42 . LYS . 5269 1 43 . GLN . 5269 1 44 . ARG . 5269 1 45 . ALA . 5269 1 46 . HIS . 5269 1 47 . GLN . 5269 1 48 . LYS . 5269 1 49 . ALA . 5269 1 50 . PHE . 5269 1 51 . LEU . 5269 1 52 . THR . 5269 1 53 . TYR . 5269 1 54 . ALA . 5269 1 55 . PHE . 5269 1 56 . GLY . 5269 1 57 . GLY . 5269 1 58 . THR . 5269 1 59 . ASP . 5269 1 60 . LYS . 5269 1 61 . TYR . 5269 1 62 . ASP . 5269 1 63 . GLY . 5269 1 64 . ARG . 5269 1 65 . TYR . 5269 1 66 . MET . 5269 1 67 . ARG . 5269 1 68 . GLU . 5269 1 69 . ALA . 5269 1 70 . HIS . 5269 1 71 . LYS . 5269 1 72 . GLU . 5269 1 73 . LEU . 5269 1 74 . VAL . 5269 1 75 . GLU . 5269 1 76 . ASN . 5269 1 77 . HIS . 5269 1 78 . GLY . 5269 1 79 . LEU . 5269 1 80 . ASN . 5269 1 81 . GLY . 5269 1 82 . GLU . 5269 1 83 . HIS . 5269 1 84 . PHE . 5269 1 85 . ASP . 5269 1 86 . ALA . 5269 1 87 . VAL . 5269 1 88 . ALA . 5269 1 89 . GLU . 5269 1 90 . ASP . 5269 1 91 . LEU . 5269 1 92 . LEU . 5269 1 93 . ALA . 5269 1 94 . THR . 5269 1 95 . LEU . 5269 1 96 . LYS . 5269 1 97 . GLU . 5269 1 98 . MET . 5269 1 99 . GLY . 5269 1 100 . VAL . 5269 1 101 . PRO . 5269 1 102 . GLU . 5269 1 103 . ASP . 5269 1 104 . LEU . 5269 1 105 . ILE . 5269 1 106 . ALA . 5269 1 107 . GLU . 5269 1 108 . VAL . 5269 1 109 . ALA . 5269 1 110 . ALA . 5269 1 111 . VAL . 5269 1 112 . ALA . 5269 1 113 . GLY . 5269 1 114 . ALA . 5269 1 115 . PRO . 5269 1 116 . ALA . 5269 1 117 . HIS . 5269 1 118 . LYS . 5269 1 119 . ARG . 5269 1 120 . ASP . 5269 1 121 . VAL . 5269 1 122 . LEU . 5269 1 123 . ASN . 5269 1 124 . GLN . 5269 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 5269 1 . SER 2 2 5269 1 . THR 3 3 5269 1 . LEU 4 4 5269 1 . TYR 5 5 5269 1 . GLU 6 6 5269 1 . LYS 7 7 5269 1 . LEU 8 8 5269 1 . GLY 9 9 5269 1 . GLY 10 10 5269 1 . THR 11 11 5269 1 . THR 12 12 5269 1 . ALA 13 13 5269 1 . VAL 14 14 5269 1 . ASP 15 15 5269 1 . LEU 16 16 5269 1 . ALA 17 17 5269 1 . VAL 18 18 5269 1 . ASP 19 19 5269 1 . LYS 20 20 5269 1 . PHE 21 21 5269 1 . TYR 22 22 5269 1 . GLU 23 23 5269 1 . ARG 24 24 5269 1 . VAL 25 25 5269 1 . LEU 26 26 5269 1 . GLN 27 27 5269 1 . ASP 28 28 5269 1 . ASP 29 29 5269 1 . ARG 30 30 5269 1 . ILE 31 31 5269 1 . LYS 32 32 5269 1 . HIS 33 33 5269 1 . PHE 34 34 5269 1 . PHE 35 35 5269 1 . ALA 36 36 5269 1 . ASP 37 37 5269 1 . VAL 38 38 5269 1 . ASP 39 39 5269 1 . MET 40 40 5269 1 . ALA 41 41 5269 1 . LYS 42 42 5269 1 . GLN 43 43 5269 1 . ARG 44 44 5269 1 . ALA 45 45 5269 1 . HIS 46 46 5269 1 . GLN 47 47 5269 1 . LYS 48 48 5269 1 . ALA 49 49 5269 1 . PHE 50 50 5269 1 . LEU 51 51 5269 1 . THR 52 52 5269 1 . TYR 53 53 5269 1 . ALA 54 54 5269 1 . PHE 55 55 5269 1 . GLY 56 56 5269 1 . GLY 57 57 5269 1 . THR 58 58 5269 1 . ASP 59 59 5269 1 . LYS 60 60 5269 1 . TYR 61 61 5269 1 . ASP 62 62 5269 1 . GLY 63 63 5269 1 . ARG 64 64 5269 1 . TYR 65 65 5269 1 . MET 66 66 5269 1 . ARG 67 67 5269 1 . GLU 68 68 5269 1 . ALA 69 69 5269 1 . HIS 70 70 5269 1 . LYS 71 71 5269 1 . GLU 72 72 5269 1 . LEU 73 73 5269 1 . VAL 74 74 5269 1 . GLU 75 75 5269 1 . ASN 76 76 5269 1 . HIS 77 77 5269 1 . GLY 78 78 5269 1 . LEU 79 79 5269 1 . ASN 80 80 5269 1 . GLY 81 81 5269 1 . GLU 82 82 5269 1 . HIS 83 83 5269 1 . PHE 84 84 5269 1 . ASP 85 85 5269 1 . ALA 86 86 5269 1 . VAL 87 87 5269 1 . ALA 88 88 5269 1 . GLU 89 89 5269 1 . ASP 90 90 5269 1 . LEU 91 91 5269 1 . LEU 92 92 5269 1 . ALA 93 93 5269 1 . THR 94 94 5269 1 . LEU 95 95 5269 1 . LYS 96 96 5269 1 . GLU 97 97 5269 1 . MET 98 98 5269 1 . GLY 99 99 5269 1 . VAL 100 100 5269 1 . PRO 101 101 5269 1 . GLU 102 102 5269 1 . ASP 103 103 5269 1 . LEU 104 104 5269 1 . ILE 105 105 5269 1 . ALA 106 106 5269 1 . GLU 107 107 5269 1 . VAL 108 108 5269 1 . ALA 109 109 5269 1 . ALA 110 110 5269 1 . VAL 111 111 5269 1 . ALA 112 112 5269 1 . GLY 113 113 5269 1 . ALA 114 114 5269 1 . PRO 115 115 5269 1 . ALA 116 116 5269 1 . HIS 117 117 5269 1 . LYS 118 118 5269 1 . ARG 119 119 5269 1 . ASP 120 120 5269 1 . VAL 121 121 5269 1 . LEU 122 122 5269 1 . ASN 123 123 5269 1 . GLN 124 124 5269 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 5269 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEM _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 HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _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 . HEM . 5269 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 5269 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $GlbN . 1148 organism . 'Synechocystis PCC 6803' 'Synechocystis sp. PCC 6803' . . Bacteria . Synechocystis 'PCC 6803' . . . . . . . . . . . glbN 'Pasteur Culture Collection of Cyanobacteria.' 5269 1 2 2 $HEM . . . . . . . . . . . . . . . . . . . . . . . . 'Not applicable.' 5269 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 5269 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $GlbN . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . ; Purified apoprotein reconstituted with Fe(III) protoporphyrin IX (unlabeled, Sigma). N-terminal methionine cleaved by E. coli. ; 5269 1 2 2 $HEM . . . . . . . . . . . . . . . . . 'The heme was not isotopically labeled.' 5269 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 5269 _Chem_comp.ID HEM _Chem_comp.Provenance PDB _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-08-11 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _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 HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _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 . _Chem_comp.Model_coordinates_db_code 3IA3 _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 Thu Jun 9 09:34:47 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 Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 5269 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.352 5269 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.352 5269 HEM Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.0 5269 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 5269 HEM ; InChI=1S/C34H34N4O4/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/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- ; InChI InChI 1.02 5269 HEM O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 5269 HEM 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'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid" 'SYSTEMATIC NAME' ACDLabs 11.02 5269 HEM '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 5269 HEM 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 CHA . CHA . . C . . N 0 . . . . yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 5269 HEM CHB . CHB . . C . . N 0 . . . . yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 5269 HEM CHC . CHC . . C . . N 0 . . . . yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 5269 HEM CHD . CHD . . C . . N 0 . . . . yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 5269 HEM C1A . C1A . . C . . N 0 . . . . yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 5269 HEM C2A . C2A . . C . . N 0 . . . . yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 5269 HEM C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 5269 HEM C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 5269 HEM CMA . CMA . . C . . N 0 . . . . no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 5269 HEM CAA . CAA . . C . . N 0 . . . . no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 5269 HEM CBA . CBA . . C . . N 0 . . . . no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 5269 HEM CGA . CGA . . C . . N 0 . . . . no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 5269 HEM O1A . O1A . . O . . N 0 . . . . no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 5269 HEM O2A . O2A . . O . . N 0 . . . . no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 5269 HEM C1B . C1B . . C . . N 0 . . . . yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 5269 HEM C2B . C2B . . C . . N 0 . . . . yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 5269 HEM C3B . C3B . . C . . N 0 . . . . yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 5269 HEM C4B . C4B . . C . . N 0 . . . . yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 5269 HEM CMB . CMB . . C . . N 0 . . . . no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 5269 HEM CAB . CAB . . C . . N 0 . . . . no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 5269 HEM CBB . CBB . . C . . N 0 . . . . no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 5269 HEM C1C . C1C . . C . . N 0 . . . . yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 5269 HEM C2C . C2C . . C . . N 0 . . . . yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 5269 HEM C3C . C3C . . C . . N 0 . . . . yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 5269 HEM C4C . C4C . . C . . N 0 . . . . yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 5269 HEM CMC . CMC . . C . . N 0 . . . . no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 5269 HEM CAC . CAC . . C . . N 0 . . . . no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 5269 HEM CBC . CBC . . C . . N 0 . . . . no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 5269 HEM C1D . C1D . . C . . N 0 . . . . yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 5269 HEM C2D . C2D . . C . . N 0 . . . . yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 5269 HEM C3D . C3D . . C . . N 0 . . . . yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 5269 HEM C4D . C4D . . C . . N 0 . . . . yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 5269 HEM CMD . CMD . . C . . N 0 . . . . no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 5269 HEM CAD . CAD . . C . . N 0 . . . . no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 5269 HEM CBD . CBD . . C . . N 0 . . . . no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 5269 HEM CGD . CGD . . C . . N 0 . . . . no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 5269 HEM O1D . O1D . . O . . N 0 . . . . no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 5269 HEM O2D . O2D . . O . . N 0 . . . . no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 5269 HEM NA . NA . . N . . N 0 . . . . yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 5269 HEM NB . NB . . N . . N 0 . . . . yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 5269 HEM NC . NC . . N . . N 0 . . . . yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 5269 HEM ND . ND . . N . . N 0 . . . . yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 5269 HEM FE . FE . . FE . . S 0 . . . . no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 5269 HEM HHB . HHB . . H . . N 0 . . . . no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 5269 HEM HHC . HHC . . H . . N 0 . . . . no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 5269 HEM HHD . HHD . . H . . N 0 . . . . no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 5269 HEM HMA . HMA . . H . . N 0 . . . . no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 5269 HEM HMAA . HMAA . . H . . N 0 . . . . no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 5269 HEM HMAB . HMAB . . H . . N 0 . . . . no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 5269 HEM HAA . HAA . . H . . N 0 . . . . no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 5269 HEM HAAA . HAAA . . H . . N 0 . . . . no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 5269 HEM HBA . HBA . . H . . N 0 . . . . no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 5269 HEM HBAA . HBAA . . H . . N 0 . . . . no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 5269 HEM HMB . HMB . . H . . N 0 . . . . no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 5269 HEM HMBA . HMBA . . H . . N 0 . . . . no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 5269 HEM HMBB . HMBB . . H . . N 0 . . . . no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 5269 HEM HAB . HAB . . H . . N 0 . . . . no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 5269 HEM HBB . HBB . . H . . N 0 . . . . no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 5269 HEM HBBA . HBBA . . H . . N 0 . . . . no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 5269 HEM HMC . HMC . . H . . N 0 . . . . no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 5269 HEM HMCA . HMCA . . H . . N 0 . . . . no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 5269 HEM HMCB . HMCB . . H . . N 0 . . . . no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 5269 HEM HAC . HAC . . H . . N 0 . . . . no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 5269 HEM HBC . HBC . . H . . N 0 . . . . no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 5269 HEM HBCA . HBCA . . H . . N 0 . . . . no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 5269 HEM HMD . HMD . . H . . N 0 . . . . no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 5269 HEM HMDA . HMDA . . H . . N 0 . . . . no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 5269 HEM HMDB . HMDB . . H . . N 0 . . . . no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 5269 HEM HAD . HAD . . H . . N 0 . . . . no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 5269 HEM HADA . HADA . . H . . N 0 . . . . no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 5269 HEM HBD . HBD . . H . . N 0 . . . . no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 5269 HEM HBDA . HBDA . . H . . N 0 . . . . no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 5269 HEM H2A . H2A . . H . . N 0 . . . . no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 5269 HEM H2D . H2D . . H . . N 0 . . . . no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 5269 HEM HHA . HHA . . H . . N 0 . . . . no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 5269 HEM 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 CHA C1A yes N 1 . 5269 HEM 2 . DOUB CHA C4D yes N 2 . 5269 HEM 3 . SING CHA HHA no N 3 . 5269 HEM 4 . SING CHB C4A yes N 4 . 5269 HEM 5 . DOUB CHB C1B yes N 5 . 5269 HEM 6 . SING CHB HHB no N 6 . 5269 HEM 7 . SING CHC C4B yes N 7 . 5269 HEM 8 . DOUB CHC C1C yes N 8 . 5269 HEM 9 . SING CHC HHC no N 9 . 5269 HEM 10 . DOUB CHD C4C yes N 10 . 5269 HEM 11 . SING CHD C1D yes N 11 . 5269 HEM 12 . SING CHD HHD no N 12 . 5269 HEM 13 . DOUB C1A C2A yes N 13 . 5269 HEM 14 . SING C1A NA yes N 14 . 5269 HEM 15 . SING C2A C3A yes N 15 . 5269 HEM 16 . SING C2A CAA no N 16 . 5269 HEM 17 . DOUB C3A C4A yes N 17 . 5269 HEM 18 . SING C3A CMA no N 18 . 5269 HEM 19 . SING C4A NA yes N 19 . 5269 HEM 20 . SING CMA HMA no N 20 . 5269 HEM 21 . SING CMA HMAA no N 21 . 5269 HEM 22 . SING CMA HMAB no N 22 . 5269 HEM 23 . SING CAA CBA no N 23 . 5269 HEM 24 . SING CAA HAA no N 24 . 5269 HEM 25 . SING CAA HAAA no N 25 . 5269 HEM 26 . SING CBA CGA no N 26 . 5269 HEM 27 . SING CBA HBA no N 27 . 5269 HEM 28 . SING CBA HBAA no N 28 . 5269 HEM 29 . DOUB CGA O1A no N 29 . 5269 HEM 30 . SING CGA O2A no N 30 . 5269 HEM 31 . SING C1B C2B no N 31 . 5269 HEM 32 . SING C1B NB yes N 32 . 5269 HEM 33 . DOUB C2B C3B yes N 33 . 5269 HEM 34 . SING C2B CMB yes N 34 . 5269 HEM 35 . SING C3B C4B no N 35 . 5269 HEM 36 . SING C3B CAB yes N 36 . 5269 HEM 37 . DOUB C4B NB no N 37 . 5269 HEM 38 . SING CMB HMB yes N 38 . 5269 HEM 39 . SING CMB HMBA no N 39 . 5269 HEM 40 . SING CMB HMBB no N 40 . 5269 HEM 41 . DOUB CAB CBB no N 41 . 5269 HEM 42 . SING CAB HAB no N 42 . 5269 HEM 43 . SING CBB HBB no N 43 . 5269 HEM 44 . SING CBB HBBA no N 44 . 5269 HEM 45 . SING C1C C2C no N 45 . 5269 HEM 46 . SING C1C NC yes N 46 . 5269 HEM 47 . DOUB C2C C3C yes N 47 . 5269 HEM 48 . SING C2C CMC yes N 48 . 5269 HEM 49 . SING C3C C4C no N 49 . 5269 HEM 50 . SING C3C CAC yes N 50 . 5269 HEM 51 . SING C4C NC no N 51 . 5269 HEM 52 . SING CMC HMC yes N 52 . 5269 HEM 53 . SING CMC HMCA no N 53 . 5269 HEM 54 . SING CMC HMCB no N 54 . 5269 HEM 55 . DOUB CAC CBC no N 55 . 5269 HEM 56 . SING CAC HAC no N 56 . 5269 HEM 57 . SING CBC HBC no N 57 . 5269 HEM 58 . SING CBC HBCA no N 58 . 5269 HEM 59 . SING C1D C2D no N 59 . 5269 HEM 60 . DOUB C1D ND yes N 60 . 5269 HEM 61 . DOUB C2D C3D yes N 61 . 5269 HEM 62 . SING C2D CMD yes N 62 . 5269 HEM 63 . SING C3D C4D no N 63 . 5269 HEM 64 . SING C3D CAD yes N 64 . 5269 HEM 65 . SING C4D ND no N 65 . 5269 HEM 66 . SING CMD HMD yes N 66 . 5269 HEM 67 . SING CMD HMDA no N 67 . 5269 HEM 68 . SING CMD HMDB no N 68 . 5269 HEM 69 . SING CAD CBD no N 69 . 5269 HEM 70 . SING CAD HAD no N 70 . 5269 HEM 71 . SING CAD HADA no N 71 . 5269 HEM 72 . SING CBD CGD no N 72 . 5269 HEM 73 . SING CBD HBD no N 73 . 5269 HEM 74 . SING CBD HBDA no N 74 . 5269 HEM 75 . DOUB CGD O1D no N 75 . 5269 HEM 76 . SING CGD O2D no N 76 . 5269 HEM 77 . SING O2A H2A no N 77 . 5269 HEM 78 . SING O2D H2D no N 78 . 5269 HEM 79 . SING FE NA no N 79 . 5269 HEM 80 . SING FE NB no N 80 . 5269 HEM 81 . SING FE NC no N 81 . 5269 HEM 82 . SING FE ND no N 82 . 5269 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5269 _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 'cyanobacterial hemoglobin' '[U-13C; U-15N]' . . 1 $GlbN . . . 1 1.5 mM . . . . 5269 1 2 phosphate . . . . . . . 20 . . mM . . . . 5269 1 3 H2O . . . . . . . 95 . . % . . . . 5269 1 4 D2O . . . . . . . 5 . . % . . . . 5269 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5269 _Sample.ID 2 _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 'cyanobacterial hemoglobin' [U-15N] . . 1 $GlbN . . . 1 1.5 mM . . . . 5269 2 2 phosphate . . . . . . . 20 . . mM . . . . 5269 2 3 H2O . . . . . . . 95 . . % . . . . 5269 2 4 D2O . . . . . . . 5 . . % . . . . 5269 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5269 _Sample.ID 3 _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 'cyanobacterial hemoglobin' . . . 1 $GlbN . . . 1 2 mM . . . . 5269 3 2 phosphate . . . . . . . 20 . . mM . . . . 5269 3 3 H2O . . . . . . . 95 . . % . . . . 5269 3 4 D2O . . . . . . . 5 . . % . . . . 5269 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 5269 _Sample.ID 4 _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 'cyanobacterial hemoglobin' . . . 1 $GlbN . . . 1 2 mM . . . . 5269 4 2 phosphate . . . . . . . 20 . . mM . . . . 5269 4 3 D2O . . . . . . . 100 . . % . . . . 5269 4 stop_ save_ ####################### # Sample conditions # ####################### save_ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode ex-cond_1 _Sample_condition_list.Entry_ID 5269 _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 7.5 0.1 na 5269 1 temperature 298 0.5 K 5269 1 stop_ save_ save_ex-cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode ex-cond_2 _Sample_condition_list.Entry_ID 5269 _Sample_condition_list.ID 2 _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* 7.5 0.1 na 5269 2 temperature 298 0.5 K 5269 2 stop_ save_ save_ex-cond_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode ex-cond_3 _Sample_condition_list.Entry_ID 5269 _Sample_condition_list.ID 3 _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 6.9 0.1 na 5269 3 temperature 298 0.5 K 5269 3 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5269 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'manual peak assignment' 5269 1 stop_ save_ save_Felix_97.0 _Software.Sf_category software _Software.Sf_framecode Felix_97.0 _Software.Entry_ID 5269 _Software.ID 2 _Software.Name 'Felix 97.0' _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'cross-peak volume determination' 5269 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5269 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5269 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5269 _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_1 Bruker DRX . 600 . . . 5269 1 2 NMR_spectrometer_2 Varian INOVA . 800 . . . 5269 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 5269 _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 2QF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5269 1 2 TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5269 1 3 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5269 1 4 1H-15N-NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5269 1 5 1H-15N-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5269 1 6 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5269 1 7 HN(CA)CO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5269 1 8 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5269 1 9 HCCH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5269 1 10 HCCH-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5269 1 11 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5269 1 12 CBCANH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5269 1 13 '1H-13C HSQC-NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5269 1 14 HCC(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5269 1 15 '1H-15N HMQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5269 1 16 '1H-13C HMQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5269 1 stop_ 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 5269 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 dioxane 'methylene protons' . . . . ppm 67.8 internal direct 1.000000000 internal cylindrical parallel . . 5269 1 H 1 H2O protons . . . . ppm 4.76 internal direct 1.000000000 internal cylindrical parallel . . 5269 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 5269 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5269 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $ex-cond_1 _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 2QF-COSY . . . 5269 1 2 TOCSY . . . 5269 1 3 NOESY . . . 5269 1 4 1H-15N-NOESY . . . 5269 1 5 1H-15N-TOCSY . . . 5269 1 6 HNCA . . . 5269 1 7 HN(CA)CO . . . 5269 1 8 HNCO . . . 5269 1 9 HCCH-TOCSY . . . 5269 1 10 HCCH-COSY . . . 5269 1 11 CBCA(CO)NH . . . 5269 1 12 CBCANH . . . 5269 1 13 '1H-13C HSQC-NOESY' . . . 5269 1 14 HCC(CO)NH . . . 5269 1 15 '1H-15N HMQC' . . . 5269 1 16 '1H-13C HMQC' . . . 5269 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 2 2 SER HA H 1 4.00 0.03 . 1 . . . . . . . . 5269 1 2 . 1 1 2 2 SER HB2 H 1 3.82 0.03 . 2 . . . . . . . . 5269 1 3 . 1 1 2 2 SER CA C 13 55.4 0.50 . 1 . . . . . . . . 5269 1 4 . 1 1 2 2 SER CB C 13 63.4 0.50 . 1 . . . . . . . . 5269 1 5 . 1 1 3 3 THR H H 1 7.48 0.03 . 1 . . . . . . . . 5269 1 6 . 1 1 3 3 THR HA H 1 4.43 0.03 . 1 . . . . . . . . 5269 1 7 . 1 1 3 3 THR HB H 1 4.51 0.03 . 1 . . . . . . . . 5269 1 8 . 1 1 3 3 THR HG21 H 1 1.27 0.03 . 1 . . . . . . . . 5269 1 9 . 1 1 3 3 THR HG22 H 1 1.27 0.03 . 1 . . . . . . . . 5269 1 10 . 1 1 3 3 THR HG23 H 1 1.27 0.03 . 1 . . . . . . . . 5269 1 11 . 1 1 3 3 THR CA C 13 60.0 0.50 . 1 . . . . . . . . 5269 1 12 . 1 1 3 3 THR CB C 13 69.2 0.50 . 1 . . . . . . . . 5269 1 13 . 1 1 3 3 THR CG2 C 13 19.5 0.50 . 1 . . . . . . . . 5269 1 14 . 1 1 4 4 LEU H H 1 8.47 0.03 . 1 . . . . . . . . 5269 1 15 . 1 1 4 4 LEU HA H 1 3.74 0.03 . 1 . . . . . . . . 5269 1 16 . 1 1 4 4 LEU HB2 H 1 1.46 0.03 . 2 . . . . . . . . 5269 1 17 . 1 1 4 4 LEU HB3 H 1 1.35 0.03 . 2 . . . . . . . . 5269 1 18 . 1 1 4 4 LEU HG H 1 1.26 0.03 . 1 . . . . . . . . 5269 1 19 . 1 1 4 4 LEU HD11 H 1 0.48 0.03 . 2 . . . . . . . . 5269 1 20 . 1 1 4 4 LEU HD12 H 1 0.48 0.03 . 2 . . . . . . . . 5269 1 21 . 1 1 4 4 LEU HD13 H 1 0.48 0.03 . 2 . . . . . . . . 5269 1 22 . 1 1 4 4 LEU HD21 H 1 0.58 0.03 . 2 . . . . . . . . 5269 1 23 . 1 1 4 4 LEU HD22 H 1 0.58 0.03 . 2 . . . . . . . . 5269 1 24 . 1 1 4 4 LEU HD23 H 1 0.58 0.03 . 2 . . . . . . . . 5269 1 25 . 1 1 4 4 LEU C C 13 175.7 0.50 . 1 . . . . . . . . 5269 1 26 . 1 1 4 4 LEU CA C 13 56.5 0.50 . 1 . . . . . . . . 5269 1 27 . 1 1 4 4 LEU CB C 13 39.6 0.50 . 1 . . . . . . . . 5269 1 28 . 1 1 4 4 LEU CG C 13 23.9 0.50 . 1 . . . . . . . . 5269 1 29 . 1 1 4 4 LEU CD1 C 13 21.8 0.50 . 2 . . . . . . . . 5269 1 30 . 1 1 4 4 LEU CD2 C 13 23.1 0.50 . 2 . . . . . . . . 5269 1 31 . 1 1 4 4 LEU N N 15 121.4 0.30 . 1 . . . . . . . . 5269 1 32 . 1 1 5 5 TYR H H 1 7.50 0.03 . 1 . . . . . . . . 5269 1 33 . 1 1 5 5 TYR HA H 1 3.94 0.03 . 1 . . . . . . . . 5269 1 34 . 1 1 5 5 TYR HB2 H 1 2.91 0.03 . 1 . . . . . . . . 5269 1 35 . 1 1 5 5 TYR HB3 H 1 2.91 0.03 . 1 . . . . . . . . 5269 1 36 . 1 1 5 5 TYR HD1 H 1 6.97 0.03 . 3 . . . . . . . . 5269 1 37 . 1 1 5 5 TYR HE1 H 1 6.75 0.03 . 3 . . . . . . . . 5269 1 38 . 1 1 5 5 TYR C C 13 176.9 0.50 . 1 . . . . . . . . 5269 1 39 . 1 1 5 5 TYR CA C 13 59.1 0.50 . 1 . . . . . . . . 5269 1 40 . 1 1 5 5 TYR CB C 13 36.1 0.50 . 1 . . . . . . . . 5269 1 41 . 1 1 5 5 TYR CD1 C 13 131.2 0.50 . 3 . . . . . . . . 5269 1 42 . 1 1 5 5 TYR CE1 C 13 116.8 0.50 . 3 . . . . . . . . 5269 1 43 . 1 1 5 5 TYR N N 15 115.5 0.30 . 1 . . . . . . . . 5269 1 44 . 1 1 6 6 GLU H H 1 7.73 0.03 . 1 . . . . . . . . 5269 1 45 . 1 1 6 6 GLU HA H 1 3.97 0.03 . 1 . . . . . . . . 5269 1 46 . 1 1 6 6 GLU HB2 H 1 2.08 0.03 . 2 . . . . . . . . 5269 1 47 . 1 1 6 6 GLU HB3 H 1 2.00 0.03 . 2 . . . . . . . . 5269 1 48 . 1 1 6 6 GLU HG2 H 1 2.30 0.03 . 2 . . . . . . . . 5269 1 49 . 1 1 6 6 GLU C C 13 178.4 0.50 . 1 . . . . . . . . 5269 1 50 . 1 1 6 6 GLU CA C 13 57.2 0.50 . 1 . . . . . . . . 5269 1 51 . 1 1 6 6 GLU CB C 13 27.5 0.50 . 1 . . . . . . . . 5269 1 52 . 1 1 6 6 GLU N N 15 118.1 0.30 . 1 . . . . . . . . 5269 1 53 . 1 1 7 7 LYS H H 1 8.23 0.03 . 1 . . . . . . . . 5269 1 54 . 1 1 7 7 LYS HA H 1 4.00 0.03 . 1 . . . . . . . . 5269 1 55 . 1 1 7 7 LYS HB2 H 1 1.74 0.03 . 2 . . . . . . . . 5269 1 56 . 1 1 7 7 LYS HB3 H 1 1.78 0.03 . 2 . . . . . . . . 5269 1 57 . 1 1 7 7 LYS HG2 H 1 1.53 0.03 . 2 . . . . . . . . 5269 1 58 . 1 1 7 7 LYS HG3 H 1 1.40 0.03 . 2 . . . . . . . . 5269 1 59 . 1 1 7 7 LYS C C 13 176.7 0.50 . 1 . . . . . . . . 5269 1 60 . 1 1 7 7 LYS CA C 13 57.3 0.50 . 1 . . . . . . . . 5269 1 61 . 1 1 7 7 LYS CB C 13 30.9 0.50 . 1 . . . . . . . . 5269 1 62 . 1 1 7 7 LYS CG C 13 23.1 0.50 . 1 . . . . . . . . 5269 1 63 . 1 1 7 7 LYS N N 15 119.1 0.30 . 1 . . . . . . . . 5269 1 64 . 1 1 8 8 LEU H H 1 7.67 0.03 . 1 . . . . . . . . 5269 1 65 . 1 1 8 8 LEU HA H 1 4.06 0.03 . 1 . . . . . . . . 5269 1 66 . 1 1 8 8 LEU HB2 H 1 1.38 0.03 . 1 . . . . . . . . 5269 1 67 . 1 1 8 8 LEU HB3 H 1 1.25 0.03 . 1 . . . . . . . . 5269 1 68 . 1 1 8 8 LEU HG H 1 1.30 0.03 . 1 . . . . . . . . 5269 1 69 . 1 1 8 8 LEU HD11 H 1 0.53 0.03 . 1 . . . . . . . . 5269 1 70 . 1 1 8 8 LEU HD12 H 1 0.53 0.03 . 1 . . . . . . . . 5269 1 71 . 1 1 8 8 LEU HD13 H 1 0.53 0.03 . 1 . . . . . . . . 5269 1 72 . 1 1 8 8 LEU HD21 H 1 0.37 0.03 . 1 . . . . . . . . 5269 1 73 . 1 1 8 8 LEU HD22 H 1 0.37 0.03 . 1 . . . . . . . . 5269 1 74 . 1 1 8 8 LEU HD23 H 1 0.37 0.03 . 1 . . . . . . . . 5269 1 75 . 1 1 8 8 LEU C C 13 175.0 0.50 . 1 . . . . . . . . 5269 1 76 . 1 1 8 8 LEU CA C 13 53.9 0.50 . 1 . . . . . . . . 5269 1 77 . 1 1 8 8 LEU CB C 13 40.2 0.50 . 1 . . . . . . . . 5269 1 78 . 1 1 8 8 LEU CG C 13 24.9 0.50 . 1 . . . . . . . . 5269 1 79 . 1 1 8 8 LEU CD1 C 13 21.6 0.50 . 1 . . . . . . . . 5269 1 80 . 1 1 8 8 LEU CD2 C 13 22.6 0.50 . 1 . . . . . . . . 5269 1 81 . 1 1 8 8 LEU N N 15 115.3 0.30 . 1 . . . . . . . . 5269 1 82 . 1 1 9 9 GLY H H 1 7.33 0.03 . 1 . . . . . . . . 5269 1 83 . 1 1 9 9 GLY HA2 H 1 3.70 0.03 . 1 . . . . . . . . 5269 1 84 . 1 1 9 9 GLY HA3 H 1 4.26 0.03 . 1 . . . . . . . . 5269 1 85 . 1 1 9 9 GLY C C 13 173.5 0.50 . 1 . . . . . . . . 5269 1 86 . 1 1 9 9 GLY CA C 13 43.4 0.50 . 1 . . . . . . . . 5269 1 87 . 1 1 9 9 GLY N N 15 102.7 0.30 . 1 . . . . . . . . 5269 1 88 . 1 1 10 10 GLY H H 1 8.16 0.03 . 1 . . . . . . . . 5269 1 89 . 1 1 10 10 GLY HA2 H 1 4.28 0.03 . 1 . . . . . . . . 5269 1 90 . 1 1 10 10 GLY HA3 H 1 3.42 0.03 . 1 . . . . . . . . 5269 1 91 . 1 1 10 10 GLY C C 13 172.5 0.50 . 1 . . . . . . . . 5269 1 92 . 1 1 10 10 GLY CA C 13 42.5 0.50 . 1 . . . . . . . . 5269 1 93 . 1 1 10 10 GLY N N 15 108.7 0.30 . 1 . . . . . . . . 5269 1 94 . 1 1 11 11 THR H H 1 8.44 0.03 . 1 . . . . . . . . 5269 1 95 . 1 1 11 11 THR HA H 1 3.90 0.03 . 1 . . . . . . . . 5269 1 96 . 1 1 11 11 THR HB H 1 4.17 0.03 . 1 . . . . . . . . 5269 1 97 . 1 1 11 11 THR HG21 H 1 1.28 0.03 . 1 . . . . . . . . 5269 1 98 . 1 1 11 11 THR HG22 H 1 1.28 0.03 . 1 . . . . . . . . 5269 1 99 . 1 1 11 11 THR HG23 H 1 1.28 0.03 . 1 . . . . . . . . 5269 1 100 . 1 1 11 11 THR CA C 13 64.0 0.50 . 1 . . . . . . . . 5269 1 101 . 1 1 11 11 THR CB C 13 66.8 0.50 . 1 . . . . . . . . 5269 1 102 . 1 1 11 11 THR CG2 C 13 20.2 0.50 . 1 . . . . . . . . 5269 1 103 . 1 1 11 11 THR N N 15 113.8 0.30 . 1 . . . . . . . . 5269 1 104 . 1 1 12 12 THR H H 1 8.15 0.03 . 1 . . . . . . . . 5269 1 105 . 1 1 12 12 THR HA H 1 4.05 0.03 . 1 . . . . . . . . 5269 1 106 . 1 1 12 12 THR HB H 1 4.09 0.03 . 1 . . . . . . . . 5269 1 107 . 1 1 12 12 THR HG21 H 1 1.23 0.03 . 1 . . . . . . . . 5269 1 108 . 1 1 12 12 THR HG22 H 1 1.23 0.03 . 1 . . . . . . . . 5269 1 109 . 1 1 12 12 THR HG23 H 1 1.23 0.03 . 1 . . . . . . . . 5269 1 110 . 1 1 12 12 THR C C 13 174.4 0.50 . 1 . . . . . . . . 5269 1 111 . 1 1 12 12 THR CA C 13 64.0 0.50 . 1 . . . . . . . . 5269 1 112 . 1 1 12 12 THR CB C 13 66.7 0.50 . 1 . . . . . . . . 5269 1 113 . 1 1 12 12 THR CG2 C 13 18.9 0.50 . 1 . . . . . . . . 5269 1 114 . 1 1 12 12 THR N N 15 115.6 0.30 . 1 . . . . . . . . 5269 1 115 . 1 1 13 13 ALA H H 1 7.32 0.03 . 1 . . . . . . . . 5269 1 116 . 1 1 13 13 ALA HA H 1 4.14 0.03 . 1 . . . . . . . . 5269 1 117 . 1 1 13 13 ALA HB1 H 1 1.30 0.03 . 1 . . . . . . . . 5269 1 118 . 1 1 13 13 ALA HB2 H 1 1.30 0.03 . 1 . . . . . . . . 5269 1 119 . 1 1 13 13 ALA HB3 H 1 1.30 0.03 . 1 . . . . . . . . 5269 1 120 . 1 1 13 13 ALA C C 13 177.9 0.50 . 1 . . . . . . . . 5269 1 121 . 1 1 13 13 ALA CA C 13 52.9 0.50 . 1 . . . . . . . . 5269 1 122 . 1 1 13 13 ALA CB C 13 17.4 0.50 . 1 . . . . . . . . 5269 1 123 . 1 1 13 13 ALA N N 15 124.1 0.30 . 1 . . . . . . . . 5269 1 124 . 1 1 14 14 VAL H H 1 7.77 0.03 . 1 . . . . . . . . 5269 1 125 . 1 1 14 14 VAL HA H 1 3.35 0.03 . 1 . . . . . . . . 5269 1 126 . 1 1 14 14 VAL HB H 1 2.09 0.03 . 1 . . . . . . . . 5269 1 127 . 1 1 14 14 VAL HG11 H 1 0.80 0.03 . 1 . . . . . . . . 5269 1 128 . 1 1 14 14 VAL HG12 H 1 0.80 0.03 . 1 . . . . . . . . 5269 1 129 . 1 1 14 14 VAL HG13 H 1 0.80 0.03 . 1 . . . . . . . . 5269 1 130 . 1 1 14 14 VAL HG21 H 1 0.68 0.03 . 1 . . . . . . . . 5269 1 131 . 1 1 14 14 VAL HG22 H 1 0.68 0.03 . 1 . . . . . . . . 5269 1 132 . 1 1 14 14 VAL HG23 H 1 0.68 0.03 . 1 . . . . . . . . 5269 1 133 . 1 1 14 14 VAL C C 13 175.8 0.50 . 1 . . . . . . . . 5269 1 134 . 1 1 14 14 VAL CA C 13 65.2 0.50 . 1 . . . . . . . . 5269 1 135 . 1 1 14 14 VAL CB C 13 29.5 0.50 . 1 . . . . . . . . 5269 1 136 . 1 1 14 14 VAL CG1 C 13 19.9 0.50 . 1 . . . . . . . . 5269 1 137 . 1 1 14 14 VAL CG2 C 13 21.9 0.50 . 1 . . . . . . . . 5269 1 138 . 1 1 14 14 VAL N N 15 118.1 0.30 . 1 . . . . . . . . 5269 1 139 . 1 1 15 15 ASP H H 1 8.17 0.03 . 1 . . . . . . . . 5269 1 140 . 1 1 15 15 ASP HA H 1 4.41 0.03 . 1 . . . . . . . . 5269 1 141 . 1 1 15 15 ASP HB2 H 1 2.70 0.03 . 2 . . . . . . . . 5269 1 142 . 1 1 15 15 ASP C C 13 177.3 0.50 . 1 . . . . . . . . 5269 1 143 . 1 1 15 15 ASP CA C 13 56.0 0.50 . 1 . . . . . . . . 5269 1 144 . 1 1 15 15 ASP CB C 13 38.1 0.50 . 1 . . . . . . . . 5269 1 145 . 1 1 15 15 ASP N N 15 118.2 0.30 . 1 . . . . . . . . 5269 1 146 . 1 1 16 16 LEU H H 1 7.71 0.03 . 1 . . . . . . . . 5269 1 147 . 1 1 16 16 LEU HA H 1 4.34 0.03 . 1 . . . . . . . . 5269 1 148 . 1 1 16 16 LEU HB2 H 1 1.77 0.03 . 2 . . . . . . . . 5269 1 149 . 1 1 16 16 LEU HB3 H 1 1.66 0.03 . 2 . . . . . . . . 5269 1 150 . 1 1 16 16 LEU HG H 1 1.70 0.03 . 1 . . . . . . . . 5269 1 151 . 1 1 16 16 LEU HD11 H 1 0.98 0.03 . 2 . . . . . . . . 5269 1 152 . 1 1 16 16 LEU HD12 H 1 0.98 0.03 . 2 . . . . . . . . 5269 1 153 . 1 1 16 16 LEU HD13 H 1 0.98 0.03 . 2 . . . . . . . . 5269 1 154 . 1 1 16 16 LEU HD21 H 1 1.00 0.03 . 2 . . . . . . . . 5269 1 155 . 1 1 16 16 LEU HD22 H 1 1.00 0.03 . 2 . . . . . . . . 5269 1 156 . 1 1 16 16 LEU HD23 H 1 1.00 0.03 . 2 . . . . . . . . 5269 1 157 . 1 1 16 16 LEU C C 13 176.8 0.50 . 1 . . . . . . . . 5269 1 158 . 1 1 16 16 LEU CA C 13 56.0 0.50 . 1 . . . . . . . . 5269 1 159 . 1 1 16 16 LEU CB C 13 40.2 0.50 . 1 . . . . . . . . 5269 1 160 . 1 1 16 16 LEU CG C 13 24.5 0.50 . 1 . . . . . . . . 5269 1 161 . 1 1 16 16 LEU CD1 C 13 22.6 0.50 . 1 . . . . . . . . 5269 1 162 . 1 1 16 16 LEU CD2 C 13 22.6 0.50 . 1 . . . . . . . . 5269 1 163 . 1 1 16 16 LEU N N 15 120.1 0.30 . 1 . . . . . . . . 5269 1 164 . 1 1 17 17 ALA H H 1 8.16 0.03 . 1 . . . . . . . . 5269 1 165 . 1 1 17 17 ALA HA H 1 4.22 0.03 . 1 . . . . . . . . 5269 1 166 . 1 1 17 17 ALA HB1 H 1 1.35 0.03 . 1 . . . . . . . . 5269 1 167 . 1 1 17 17 ALA HB2 H 1 1.35 0.03 . 1 . . . . . . . . 5269 1 168 . 1 1 17 17 ALA HB3 H 1 1.35 0.03 . 1 . . . . . . . . 5269 1 169 . 1 1 17 17 ALA C C 13 178.2 0.50 . 1 . . . . . . . . 5269 1 170 . 1 1 17 17 ALA CA C 13 53.2 0.50 . 1 . . . . . . . . 5269 1 171 . 1 1 17 17 ALA CB C 13 16.2 0.50 . 1 . . . . . . . . 5269 1 172 . 1 1 17 17 ALA N N 15 121.1 0.30 . 1 . . . . . . . . 5269 1 173 . 1 1 18 18 VAL H H 1 8.65 0.03 . 1 . . . . . . . . 5269 1 174 . 1 1 18 18 VAL HA H 1 3.82 0.03 . 1 . . . . . . . . 5269 1 175 . 1 1 18 18 VAL HB H 1 2.49 0.03 . 1 . . . . . . . . 5269 1 176 . 1 1 18 18 VAL HG11 H 1 1.32 0.03 . 1 . . . . . . . . 5269 1 177 . 1 1 18 18 VAL HG12 H 1 1.32 0.03 . 1 . . . . . . . . 5269 1 178 . 1 1 18 18 VAL HG13 H 1 1.32 0.03 . 1 . . . . . . . . 5269 1 179 . 1 1 18 18 VAL HG21 H 1 1.35 0.03 . 1 . . . . . . . . 5269 1 180 . 1 1 18 18 VAL HG22 H 1 1.35 0.03 . 1 . . . . . . . . 5269 1 181 . 1 1 18 18 VAL HG23 H 1 1.35 0.03 . 1 . . . . . . . . 5269 1 182 . 1 1 18 18 VAL C C 13 176.0 0.50 . 1 . . . . . . . . 5269 1 183 . 1 1 18 18 VAL CA C 13 66.4 0.50 . 1 . . . . . . . . 5269 1 184 . 1 1 18 18 VAL CB C 13 29.4 0.50 . 1 . . . . . . . . 5269 1 185 . 1 1 18 18 VAL CG1 C 13 19.5 0.50 . 1 . . . . . . . . 5269 1 186 . 1 1 18 18 VAL CG2 C 13 21.9 0.50 . 1 . . . . . . . . 5269 1 187 . 1 1 18 18 VAL N N 15 116.8 0.30 . 1 . . . . . . . . 5269 1 188 . 1 1 19 19 ASP H H 1 8.30 0.03 . 1 . . . . . . . . 5269 1 189 . 1 1 19 19 ASP HA H 1 4.71 0.03 . 1 . . . . . . . . 5269 1 190 . 1 1 19 19 ASP HB2 H 1 3.00 0.03 . 2 . . . . . . . . 5269 1 191 . 1 1 19 19 ASP HB3 H 1 2.90 0.03 . 2 . . . . . . . . 5269 1 192 . 1 1 19 19 ASP C C 13 177.6 0.50 . 1 . . . . . . . . 5269 1 193 . 1 1 19 19 ASP CA C 13 56.9 0.50 . 1 . . . . . . . . 5269 1 194 . 1 1 19 19 ASP CB C 13 38.4 0.50 . 1 . . . . . . . . 5269 1 195 . 1 1 19 19 ASP N N 15 120.1 0.30 . 1 . . . . . . . . 5269 1 196 . 1 1 20 20 LYS H H 1 8.54 0.03 . 1 . . . . . . . . 5269 1 197 . 1 1 20 20 LYS HA H 1 4.22 0.03 . 1 . . . . . . . . 5269 1 198 . 1 1 20 20 LYS HB2 H 1 1.94 0.03 . 2 . . . . . . . . 5269 1 199 . 1 1 20 20 LYS HG2 H 1 1.70 0.03 . 2 . . . . . . . . 5269 1 200 . 1 1 20 20 LYS HG3 H 1 1.60 0.03 . 2 . . . . . . . . 5269 1 201 . 1 1 20 20 LYS HD3 H 1 1.74 0.03 . 2 . . . . . . . . 5269 1 202 . 1 1 20 20 LYS HE2 H 1 3.10 0.03 . 2 . . . . . . . . 5269 1 203 . 1 1 20 20 LYS C C 13 178.0 0.50 . 1 . . . . . . . . 5269 1 204 . 1 1 20 20 LYS CA C 13 57.3 0.50 . 1 . . . . . . . . 5269 1 205 . 1 1 20 20 LYS CB C 13 31.2 0.50 . 1 . . . . . . . . 5269 1 206 . 1 1 20 20 LYS CG C 13 23.6 0.50 . 1 . . . . . . . . 5269 1 207 . 1 1 20 20 LYS CD C 13 26.7 0.50 . 1 . . . . . . . . 5269 1 208 . 1 1 20 20 LYS N N 15 118.5 0.30 . 1 . . . . . . . . 5269 1 209 . 1 1 21 21 PHE H H 1 9.02 0.03 . 1 . . . . . . . . 5269 1 210 . 1 1 21 21 PHE HA H 1 4.93 0.03 . 1 . . . . . . . . 5269 1 211 . 1 1 21 21 PHE HB2 H 1 3.59 0.03 . 2 . . . . . . . . 5269 1 212 . 1 1 21 21 PHE HB3 H 1 3.64 0.03 . 2 . . . . . . . . 5269 1 213 . 1 1 21 21 PHE HD1 H 1 7.29 0.03 . 3 . . . . . . . . 5269 1 214 . 1 1 21 21 PHE HE1 H 1 7.64 0.03 . 3 . . . . . . . . 5269 1 215 . 1 1 21 21 PHE HZ H 1 6.57 0.03 . 1 . . . . . . . . 5269 1 216 . 1 1 21 21 PHE C C 13 175.4 0.50 . 1 . . . . . . . . 5269 1 217 . 1 1 21 21 PHE CA C 13 56.1 0.50 . 1 . . . . . . . . 5269 1 218 . 1 1 21 21 PHE CB C 13 37.8 0.50 . 1 . . . . . . . . 5269 1 219 . 1 1 21 21 PHE N N 15 122.6 0.30 . 1 . . . . . . . . 5269 1 220 . 1 1 22 22 TYR H H 1 9.42 0.03 . 1 . . . . . . . . 5269 1 221 . 1 1 22 22 TYR HA H 1 4.36 0.03 . 1 . . . . . . . . 5269 1 222 . 1 1 22 22 TYR HB2 H 1 3.87 0.03 . 1 . . . . . . . . 5269 1 223 . 1 1 22 22 TYR HB3 H 1 3.54 0.03 . 1 . . . . . . . . 5269 1 224 . 1 1 22 22 TYR HD1 H 1 7.54 0.03 . 3 . . . . . . . . 5269 1 225 . 1 1 22 22 TYR HE1 H 1 7.10 0.03 . 3 . . . . . . . . 5269 1 226 . 1 1 22 22 TYR C C 13 175.6 0.50 . 1 . . . . . . . . 5269 1 227 . 1 1 22 22 TYR CA C 13 59.2 0.50 . 1 . . . . . . . . 5269 1 228 . 1 1 22 22 TYR CB C 13 36.1 0.50 . 1 . . . . . . . . 5269 1 229 . 1 1 22 22 TYR CD1 C 13 132.3 0.50 . 3 . . . . . . . . 5269 1 230 . 1 1 22 22 TYR CE1 C 13 117.0 0.50 . 3 . . . . . . . . 5269 1 231 . 1 1 22 22 TYR N N 15 119.7 0.30 . 1 . . . . . . . . 5269 1 232 . 1 1 23 23 GLU H H 1 8.01 0.03 . 1 . . . . . . . . 5269 1 233 . 1 1 23 23 GLU HA H 1 3.69 0.03 . 1 . . . . . . . . 5269 1 234 . 1 1 23 23 GLU HB2 H 1 2.09 0.03 . 2 . . . . . . . . 5269 1 235 . 1 1 23 23 GLU HG2 H 1 2.55 0.03 . 2 . . . . . . . . 5269 1 236 . 1 1 23 23 GLU HG3 H 1 2.27 0.03 . 2 . . . . . . . . 5269 1 237 . 1 1 23 23 GLU C C 13 176.9 0.50 . 1 . . . . . . . . 5269 1 238 . 1 1 23 23 GLU CA C 13 57.5 0.50 . 1 . . . . . . . . 5269 1 239 . 1 1 23 23 GLU CB C 13 27.7 0.50 . 1 . . . . . . . . 5269 1 240 . 1 1 23 23 GLU CG C 13 33.9 0.50 . 1 . . . . . . . . 5269 1 241 . 1 1 23 23 GLU N N 15 118.7 0.30 . 1 . . . . . . . . 5269 1 242 . 1 1 24 24 ARG H H 1 8.02 0.03 . 1 . . . . . . . . 5269 1 243 . 1 1 24 24 ARG HA H 1 3.92 0.03 . 1 . . . . . . . . 5269 1 244 . 1 1 24 24 ARG HB2 H 1 2.13 0.03 . 2 . . . . . . . . 5269 1 245 . 1 1 24 24 ARG HB3 H 1 1.88 0.03 . 2 . . . . . . . . 5269 1 246 . 1 1 24 24 ARG HG2 H 1 1.65 0.03 . 2 . . . . . . . . 5269 1 247 . 1 1 24 24 ARG HG3 H 1 1.41 0.03 . 2 . . . . . . . . 5269 1 248 . 1 1 24 24 ARG HD2 H 1 3.25 0.03 . 2 . . . . . . . . 5269 1 249 . 1 1 24 24 ARG C C 13 178.3 0.50 . 1 . . . . . . . . 5269 1 250 . 1 1 24 24 ARG CA C 13 57.5 0.50 . 1 . . . . . . . . 5269 1 251 . 1 1 24 24 ARG CB C 13 28.6 0.50 . 1 . . . . . . . . 5269 1 252 . 1 1 24 24 ARG CG C 13 26.5 0.50 . 1 . . . . . . . . 5269 1 253 . 1 1 24 24 ARG CD C 13 41.5 0.50 . 1 . . . . . . . . 5269 1 254 . 1 1 24 24 ARG N N 15 119.3 0.30 . 1 . . . . . . . . 5269 1 255 . 1 1 25 25 VAL H H 1 8.25 0.03 . 1 . . . . . . . . 5269 1 256 . 1 1 25 25 VAL HA H 1 3.46 0.03 . 1 . . . . . . . . 5269 1 257 . 1 1 25 25 VAL HB H 1 1.98 0.03 . 1 . . . . . . . . 5269 1 258 . 1 1 25 25 VAL HG11 H 1 0.46 0.03 . 1 . . . . . . . . 5269 1 259 . 1 1 25 25 VAL HG12 H 1 0.46 0.03 . 1 . . . . . . . . 5269 1 260 . 1 1 25 25 VAL HG13 H 1 0.46 0.03 . 1 . . . . . . . . 5269 1 261 . 1 1 25 25 VAL HG21 H 1 0.62 0.03 . 1 . . . . . . . . 5269 1 262 . 1 1 25 25 VAL HG22 H 1 0.62 0.03 . 1 . . . . . . . . 5269 1 263 . 1 1 25 25 VAL HG23 H 1 0.62 0.03 . 1 . . . . . . . . 5269 1 264 . 1 1 25 25 VAL C C 13 176.0 0.50 . 1 . . . . . . . . 5269 1 265 . 1 1 25 25 VAL CA C 13 65.0 0.50 . 1 . . . . . . . . 5269 1 266 . 1 1 25 25 VAL CB C 13 29.2 0.50 . 1 . . . . . . . . 5269 1 267 . 1 1 25 25 VAL CG1 C 13 19.4 0.50 . 1 . . . . . . . . 5269 1 268 . 1 1 25 25 VAL CG2 C 13 22.0 0.50 . 1 . . . . . . . . 5269 1 269 . 1 1 25 25 VAL N N 15 120.2 0.30 . 1 . . . . . . . . 5269 1 270 . 1 1 26 26 LEU H H 1 7.30 0.03 . 1 . . . . . . . . 5269 1 271 . 1 1 26 26 LEU HA H 1 4.02 0.03 . 1 . . . . . . . . 5269 1 272 . 1 1 26 26 LEU HB2 H 1 1.54 0.03 . 1 . . . . . . . . 5269 1 273 . 1 1 26 26 LEU HB3 H 1 1.54 0.03 . 1 . . . . . . . . 5269 1 274 . 1 1 26 26 LEU HG H 1 1.61 0.03 . 1 . . . . . . . . 5269 1 275 . 1 1 26 26 LEU HD11 H 1 0.91 0.03 . 2 . . . . . . . . 5269 1 276 . 1 1 26 26 LEU HD12 H 1 0.91 0.03 . 2 . . . . . . . . 5269 1 277 . 1 1 26 26 LEU HD13 H 1 0.91 0.03 . 2 . . . . . . . . 5269 1 278 . 1 1 26 26 LEU HD21 H 1 0.88 0.03 . 2 . . . . . . . . 5269 1 279 . 1 1 26 26 LEU HD22 H 1 0.88 0.03 . 2 . . . . . . . . 5269 1 280 . 1 1 26 26 LEU HD23 H 1 0.88 0.03 . 2 . . . . . . . . 5269 1 281 . 1 1 26 26 LEU C C 13 175.9 0.50 . 1 . . . . . . . . 5269 1 282 . 1 1 26 26 LEU CA C 13 54.7 0.50 . 1 . . . . . . . . 5269 1 283 . 1 1 26 26 LEU CB C 13 39.7 0.50 . 1 . . . . . . . . 5269 1 284 . 1 1 26 26 LEU CG C 13 24.7 0.50 . 1 . . . . . . . . 5269 1 285 . 1 1 26 26 LEU CD1 C 13 21.3 0.50 . 2 . . . . . . . . 5269 1 286 . 1 1 26 26 LEU CD2 C 13 22.2 0.50 . 2 . . . . . . . . 5269 1 287 . 1 1 26 26 LEU N N 15 116.3 0.30 . 1 . . . . . . . . 5269 1 288 . 1 1 27 27 GLN H H 1 7.08 0.03 . 1 . . . . . . . . 5269 1 289 . 1 1 27 27 GLN HA H 1 4.40 0.03 . 1 . . . . . . . . 5269 1 290 . 1 1 27 27 GLN HB2 H 1 2.20 0.03 . 2 . . . . . . . . 5269 1 291 . 1 1 27 27 GLN HB3 H 1 1.92 0.03 . 2 . . . . . . . . 5269 1 292 . 1 1 27 27 GLN HG2 H 1 2.38 0.03 . 2 . . . . . . . . 5269 1 293 . 1 1 27 27 GLN HG3 H 1 2.26 0.03 . 2 . . . . . . . . 5269 1 294 . 1 1 27 27 GLN HE21 H 1 6.80 0.03 . 2 . . . . . . . . 5269 1 295 . 1 1 27 27 GLN HE22 H 1 7.52 0.03 . 2 . . . . . . . . 5269 1 296 . 1 1 27 27 GLN C C 13 173.6 0.50 . 1 . . . . . . . . 5269 1 297 . 1 1 27 27 GLN CA C 13 52.5 0.50 . 1 . . . . . . . . 5269 1 298 . 1 1 27 27 GLN CB C 13 27.3 0.50 . 1 . . . . . . . . 5269 1 299 . 1 1 27 27 GLN CG C 13 31.7 0.50 . 1 . . . . . . . . 5269 1 300 . 1 1 27 27 GLN N N 15 112.7 0.30 . 1 . . . . . . . . 5269 1 301 . 1 1 27 27 GLN NE2 N 15 111.5 0.30 . 1 . . . . . . . . 5269 1 302 . 1 1 28 28 ASP H H 1 7.51 0.03 . 1 . . . . . . . . 5269 1 303 . 1 1 28 28 ASP HA H 1 4.57 0.03 . 1 . . . . . . . . 5269 1 304 . 1 1 28 28 ASP HB2 H 1 2.65 0.03 . 1 . . . . . . . . 5269 1 305 . 1 1 28 28 ASP HB3 H 1 3.31 0.03 . 1 . . . . . . . . 5269 1 306 . 1 1 28 28 ASP C C 13 174.6 0.50 . 1 . . . . . . . . 5269 1 307 . 1 1 28 28 ASP CA C 13 51.2 0.50 . 1 . . . . . . . . 5269 1 308 . 1 1 28 28 ASP CB C 13 37.9 0.50 . 1 . . . . . . . . 5269 1 309 . 1 1 28 28 ASP N N 15 120.7 0.30 . 1 . . . . . . . . 5269 1 310 . 1 1 29 29 ASP H H 1 8.94 0.03 . 1 . . . . . . . . 5269 1 311 . 1 1 29 29 ASP HA H 1 4.10 0.03 . 1 . . . . . . . . 5269 1 312 . 1 1 29 29 ASP HB2 H 1 2.77 0.03 . 2 . . . . . . . . 5269 1 313 . 1 1 29 29 ASP HB3 H 1 2.64 0.03 . 2 . . . . . . . . 5269 1 314 . 1 1 29 29 ASP C C 13 175.4 0.50 . 1 . . . . . . . . 5269 1 315 . 1 1 29 29 ASP CA C 13 55.3 0.50 . 1 . . . . . . . . 5269 1 316 . 1 1 29 29 ASP CB C 13 38.6 0.50 . 1 . . . . . . . . 5269 1 317 . 1 1 29 29 ASP N N 15 127.3 0.30 . 1 . . . . . . . . 5269 1 318 . 1 1 30 30 ARG H H 1 8.44 0.03 . 1 . . . . . . . . 5269 1 319 . 1 1 30 30 ARG HA H 1 4.10 0.03 . 1 . . . . . . . . 5269 1 320 . 1 1 30 30 ARG HB2 H 1 1.85 0.03 . 2 . . . . . . . . 5269 1 321 . 1 1 30 30 ARG HB3 H 1 1.71 0.03 . 2 . . . . . . . . 5269 1 322 . 1 1 30 30 ARG HG2 H 1 1.71 0.03 . 2 . . . . . . . . 5269 1 323 . 1 1 30 30 ARG HD2 H 1 2.88 0.03 . 2 . . . . . . . . 5269 1 324 . 1 1 30 30 ARG HD3 H 1 3.25 0.03 . 2 . . . . . . . . 5269 1 325 . 1 1 30 30 ARG HE H 1 8.24 0.03 . 1 . . . . . . . . 5269 1 326 . 1 1 30 30 ARG C C 13 176.5 0.50 . 1 . . . . . . . . 5269 1 327 . 1 1 30 30 ARG CA C 13 56.8 0.50 . 1 . . . . . . . . 5269 1 328 . 1 1 30 30 ARG CB C 13 29.3 0.50 . 1 . . . . . . . . 5269 1 329 . 1 1 30 30 ARG CG C 13 23.6 0.50 . 1 . . . . . . . . 5269 1 330 . 1 1 30 30 ARG CD C 13 41.5 0.50 . 1 . . . . . . . . 5269 1 331 . 1 1 30 30 ARG N N 15 116.6 0.30 . 1 . . . . . . . . 5269 1 332 . 1 1 30 30 ARG NE N 15 83.0 0.30 . 1 . . . . . . . . 5269 1 333 . 1 1 31 31 ILE H H 1 6.86 0.03 . 1 . . . . . . . . 5269 1 334 . 1 1 31 31 ILE HA H 1 4.40 0.03 . 1 . . . . . . . . 5269 1 335 . 1 1 31 31 ILE HB H 1 1.59 0.03 . 1 . . . . . . . . 5269 1 336 . 1 1 31 31 ILE HG12 H 1 0.66 0.03 . 1 . . . . . . . . 5269 1 337 . 1 1 31 31 ILE HG13 H 1 1.20 0.03 . 1 . . . . . . . . 5269 1 338 . 1 1 31 31 ILE HG21 H 1 0.57 0.03 . 1 . . . . . . . . 5269 1 339 . 1 1 31 31 ILE HG22 H 1 0.57 0.03 . 1 . . . . . . . . 5269 1 340 . 1 1 31 31 ILE HG23 H 1 0.57 0.03 . 1 . . . . . . . . 5269 1 341 . 1 1 31 31 ILE HD11 H 1 0.41 0.03 . 1 . . . . . . . . 5269 1 342 . 1 1 31 31 ILE HD12 H 1 0.41 0.03 . 1 . . . . . . . . 5269 1 343 . 1 1 31 31 ILE HD13 H 1 0.41 0.03 . 1 . . . . . . . . 5269 1 344 . 1 1 31 31 ILE C C 13 175.4 0.50 . 1 . . . . . . . . 5269 1 345 . 1 1 31 31 ILE CA C 13 58.6 0.50 . 1 . . . . . . . . 5269 1 346 . 1 1 31 31 ILE CB C 13 40.7 0.50 . 1 . . . . . . . . 5269 1 347 . 1 1 31 31 ILE CG1 C 13 23.3 0.50 . 1 . . . . . . . . 5269 1 348 . 1 1 31 31 ILE CG2 C 13 18.4 0.50 . 1 . . . . . . . . 5269 1 349 . 1 1 31 31 ILE CD1 C 13 13.7 0.50 . 1 . . . . . . . . 5269 1 350 . 1 1 31 31 ILE N N 15 101.9 0.30 . 1 . . . . . . . . 5269 1 351 . 1 1 32 32 LYS H H 1 8.45 0.03 . 1 . . . . . . . . 5269 1 352 . 1 1 32 32 LYS HA H 1 3.98 0.03 . 1 . . . . . . . . 5269 1 353 . 1 1 32 32 LYS HB2 H 1 1.94 0.03 . 2 . . . . . . . . 5269 1 354 . 1 1 32 32 LYS HG2 H 1 1.41 0.03 . 2 . . . . . . . . 5269 1 355 . 1 1 32 32 LYS HG3 H 1 1.15 0.03 . 2 . . . . . . . . 5269 1 356 . 1 1 32 32 LYS HD2 H 1 1.62 0.03 . 2 . . . . . . . . 5269 1 357 . 1 1 32 32 LYS HE2 H 1 2.90 0.03 . 2 . . . . . . . . 5269 1 358 . 1 1 32 32 LYS C C 13 176.4 0.50 . 1 . . . . . . . . 5269 1 359 . 1 1 32 32 LYS CA C 13 58.3 0.50 . 1 . . . . . . . . 5269 1 360 . 1 1 32 32 LYS CB C 13 29.0 0.50 . 1 . . . . . . . . 5269 1 361 . 1 1 32 32 LYS CG C 13 22.2 0.50 . 1 . . . . . . . . 5269 1 362 . 1 1 32 32 LYS CD C 13 26.7 0.50 . 1 . . . . . . . . 5269 1 363 . 1 1 32 32 LYS N N 15 121.9 0.30 . 1 . . . . . . . . 5269 1 364 . 1 1 33 33 HIS H H 1 8.33 0.03 . 1 . . . . . . . . 5269 1 365 . 1 1 33 33 HIS HA H 1 4.19 0.03 . 1 . . . . . . . . 5269 1 366 . 1 1 33 33 HIS HB2 H 1 2.68 0.03 . 2 . . . . . . . . 5269 1 367 . 1 1 33 33 HIS HB3 H 1 2.66 0.03 . 2 . . . . . . . . 5269 1 368 . 1 1 33 33 HIS HD2 H 1 6.06 0.03 . 1 . . . . . . . . 5269 1 369 . 1 1 33 33 HIS HE1 H 1 7.17 0.03 . 1 . . . . . . . . 5269 1 370 . 1 1 33 33 HIS C C 13 176.2 0.50 . 1 . . . . . . . . 5269 1 371 . 1 1 33 33 HIS CA C 13 56.5 0.50 . 1 . . . . . . . . 5269 1 372 . 1 1 33 33 HIS CB C 13 26.8 0.50 . 1 . . . . . . . . 5269 1 373 . 1 1 33 33 HIS CD2 C 13 115.8 0.50 . 1 . . . . . . . . 5269 1 374 . 1 1 33 33 HIS CE1 C 13 136.8 0.50 . 1 . . . . . . . . 5269 1 375 . 1 1 33 33 HIS N N 15 118.4 0.30 . 1 . . . . . . . . 5269 1 376 . 1 1 34 34 PHE H H 1 6.81 0.03 . 1 . . . . . . . . 5269 1 377 . 1 1 34 34 PHE HA H 1 3.35 0.03 . 1 . . . . . . . . 5269 1 378 . 1 1 34 34 PHE HB2 H 1 1.38 0.03 . 1 . . . . . . . . 5269 1 379 . 1 1 34 34 PHE HB3 H 1 1.12 0.03 . 1 . . . . . . . . 5269 1 380 . 1 1 34 34 PHE HD1 H 1 6.03 0.03 . 3 . . . . . . . . 5269 1 381 . 1 1 34 34 PHE HE1 H 1 5.93 0.03 . 3 . . . . . . . . 5269 1 382 . 1 1 34 34 PHE HZ H 1 6.17 0.03 . 1 . . . . . . . . 5269 1 383 . 1 1 34 34 PHE C C 13 173.0 0.50 . 1 . . . . . . . . 5269 1 384 . 1 1 34 34 PHE CA C 13 58.7 0.50 . 1 . . . . . . . . 5269 1 385 . 1 1 34 34 PHE CB C 13 35.5 0.50 . 1 . . . . . . . . 5269 1 386 . 1 1 34 34 PHE N N 15 117.5 0.30 . 1 . . . . . . . . 5269 1 387 . 1 1 35 35 PHE H H 1 7.15 0.03 . 1 . . . . . . . . 5269 1 388 . 1 1 35 35 PHE HA H 1 4.72 0.03 . 1 . . . . . . . . 5269 1 389 . 1 1 35 35 PHE HB2 H 1 2.65 0.03 . 1 . . . . . . . . 5269 1 390 . 1 1 35 35 PHE HB3 H 1 3.81 0.03 . 1 . . . . . . . . 5269 1 391 . 1 1 35 35 PHE HD1 H 1 7.65 0.03 . 3 . . . . . . . . 5269 1 392 . 1 1 35 35 PHE HE1 H 1 8.56 0.03 . 3 . . . . . . . . 5269 1 393 . 1 1 35 35 PHE HZ H 1 6.59 0.03 . 1 . . . . . . . . 5269 1 394 . 1 1 35 35 PHE C C 13 174.1 0.50 . 1 . . . . . . . . 5269 1 395 . 1 1 35 35 PHE CA C 13 56.1 0.50 . 1 . . . . . . . . 5269 1 396 . 1 1 35 35 PHE CB C 13 39.2 0.50 . 1 . . . . . . . . 5269 1 397 . 1 1 35 35 PHE CE1 C 13 130.1 0.50 . 3 . . . . . . . . 5269 1 398 . 1 1 35 35 PHE N N 15 112.0 0.30 . 1 . . . . . . . . 5269 1 399 . 1 1 36 36 ALA H H 1 7.37 0.03 . 1 . . . . . . . . 5269 1 400 . 1 1 36 36 ALA HA H 1 4.18 0.03 . 1 . . . . . . . . 5269 1 401 . 1 1 36 36 ALA HB1 H 1 1.35 0.03 . 1 . . . . . . . . 5269 1 402 . 1 1 36 36 ALA HB2 H 1 1.35 0.03 . 1 . . . . . . . . 5269 1 403 . 1 1 36 36 ALA HB3 H 1 1.35 0.03 . 1 . . . . . . . . 5269 1 404 . 1 1 36 36 ALA C C 13 176.8 0.50 . 1 . . . . . . . . 5269 1 405 . 1 1 36 36 ALA CA C 13 53.7 0.50 . 1 . . . . . . . . 5269 1 406 . 1 1 36 36 ALA CB C 13 16.9 0.50 . 1 . . . . . . . . 5269 1 407 . 1 1 36 36 ALA N N 15 121.3 0.30 . 1 . . . . . . . . 5269 1 408 . 1 1 37 37 ASP H H 1 8.52 0.03 . 1 . . . . . . . . 5269 1 409 . 1 1 37 37 ASP HA H 1 4.80 0.03 . 1 . . . . . . . . 5269 1 410 . 1 1 37 37 ASP HB2 H 1 2.46 0.03 . 1 . . . . . . . . 5269 1 411 . 1 1 37 37 ASP HB3 H 1 2.71 0.03 . 1 . . . . . . . . 5269 1 412 . 1 1 37 37 ASP C C 13 173.9 0.50 . 1 . . . . . . . . 5269 1 413 . 1 1 37 37 ASP CA C 13 52.0 0.50 . 1 . . . . . . . . 5269 1 414 . 1 1 37 37 ASP CB C 13 38.6 0.50 . 1 . . . . . . . . 5269 1 415 . 1 1 37 37 ASP N N 15 114.4 0.30 . 1 . . . . . . . . 5269 1 416 . 1 1 38 38 VAL H H 1 7.70 0.03 . 1 . . . . . . . . 5269 1 417 . 1 1 38 38 VAL HA H 1 4.32 0.03 . 1 . . . . . . . . 5269 1 418 . 1 1 38 38 VAL HB H 1 2.74 0.03 . 1 . . . . . . . . 5269 1 419 . 1 1 38 38 VAL HG11 H 1 1.65 0.03 . 1 . . . . . . . . 5269 1 420 . 1 1 38 38 VAL HG12 H 1 1.65 0.03 . 1 . . . . . . . . 5269 1 421 . 1 1 38 38 VAL HG13 H 1 1.65 0.03 . 1 . . . . . . . . 5269 1 422 . 1 1 38 38 VAL HG21 H 1 1.26 0.03 . 1 . . . . . . . . 5269 1 423 . 1 1 38 38 VAL HG22 H 1 1.26 0.03 . 1 . . . . . . . . 5269 1 424 . 1 1 38 38 VAL HG23 H 1 1.26 0.03 . 1 . . . . . . . . 5269 1 425 . 1 1 38 38 VAL C C 13 174.6 0.50 . 1 . . . . . . . . 5269 1 426 . 1 1 38 38 VAL CA C 13 59.9 0.50 . 1 . . . . . . . . 5269 1 427 . 1 1 38 38 VAL CB C 13 31.2 0.50 . 1 . . . . . . . . 5269 1 428 . 1 1 38 38 VAL CG1 C 13 20.2 0.50 . 1 . . . . . . . . 5269 1 429 . 1 1 38 38 VAL CG2 C 13 20.0 0.50 . 1 . . . . . . . . 5269 1 430 . 1 1 38 38 VAL N N 15 121.3 0.30 . 1 . . . . . . . . 5269 1 431 . 1 1 39 39 ASP H H 1 8.93 0.03 . 1 . . . . . . . . 5269 1 432 . 1 1 39 39 ASP HA H 1 4.65 0.03 . 1 . . . . . . . . 5269 1 433 . 1 1 39 39 ASP HB2 H 1 3.06 0.03 . 1 . . . . . . . . 5269 1 434 . 1 1 39 39 ASP HB3 H 1 2.81 0.03 . 1 . . . . . . . . 5269 1 435 . 1 1 39 39 ASP C C 13 175.7 0.50 . 1 . . . . . . . . 5269 1 436 . 1 1 39 39 ASP CA C 13 53.4 0.50 . 1 . . . . . . . . 5269 1 437 . 1 1 39 39 ASP CB C 13 40.1 0.50 . 1 . . . . . . . . 5269 1 438 . 1 1 39 39 ASP N N 15 127.3 0.30 . 1 . . . . . . . . 5269 1 439 . 1 1 40 40 MET H H 1 9.03 0.03 . 1 . . . . . . . . 5269 1 440 . 1 1 40 40 MET HA H 1 4.48 0.03 . 1 . . . . . . . . 5269 1 441 . 1 1 40 40 MET HB2 H 1 2.44 0.03 . 2 . . . . . . . . 5269 1 442 . 1 1 40 40 MET HB3 H 1 2.37 0.03 . 2 . . . . . . . . 5269 1 443 . 1 1 40 40 MET HG2 H 1 2.91 0.03 . 2 . . . . . . . . 5269 1 444 . 1 1 40 40 MET HG3 H 1 2.75 0.03 . 2 . . . . . . . . 5269 1 445 . 1 1 40 40 MET HE1 H 1 2.28 0.03 . 1 . . . . . . . . 5269 1 446 . 1 1 40 40 MET HE2 H 1 2.28 0.03 . 1 . . . . . . . . 5269 1 447 . 1 1 40 40 MET HE3 H 1 2.28 0.03 . 1 . . . . . . . . 5269 1 448 . 1 1 40 40 MET C C 13 176.9 0.50 . 1 . . . . . . . . 5269 1 449 . 1 1 40 40 MET CA C 13 58.6 0.50 . 1 . . . . . . . . 5269 1 450 . 1 1 40 40 MET CB C 13 30.7 0.50 . 1 . . . . . . . . 5269 1 451 . 1 1 40 40 MET CG C 13 29.5 0.50 . 1 . . . . . . . . 5269 1 452 . 1 1 40 40 MET CE C 13 14.7 0.50 . 1 . . . . . . . . 5269 1 453 . 1 1 40 40 MET N N 15 122.4 0.30 . 1 . . . . . . . . 5269 1 454 . 1 1 41 41 ALA H H 1 8.76 0.03 . 1 . . . . . . . . 5269 1 455 . 1 1 41 41 ALA HA H 1 4.40 0.03 . 1 . . . . . . . . 5269 1 456 . 1 1 41 41 ALA HB1 H 1 1.65 0.03 . 1 . . . . . . . . 5269 1 457 . 1 1 41 41 ALA HB2 H 1 1.65 0.03 . 1 . . . . . . . . 5269 1 458 . 1 1 41 41 ALA HB3 H 1 1.65 0.03 . 1 . . . . . . . . 5269 1 459 . 1 1 41 41 ALA C C 13 180.5 0.50 . 1 . . . . . . . . 5269 1 460 . 1 1 41 41 ALA CA C 13 53.9 0.50 . 1 . . . . . . . . 5269 1 461 . 1 1 41 41 ALA CB C 13 16.2 0.50 . 1 . . . . . . . . 5269 1 462 . 1 1 41 41 ALA N N 15 121.1 0.30 . 1 . . . . . . . . 5269 1 463 . 1 1 42 42 LYS H H 1 8.33 0.03 . 1 . . . . . . . . 5269 1 464 . 1 1 42 42 LYS HA H 1 4.70 0.03 . 1 . . . . . . . . 5269 1 465 . 1 1 42 42 LYS HB2 H 1 2.41 0.03 . 1 . . . . . . . . 5269 1 466 . 1 1 42 42 LYS HB3 H 1 2.41 0.03 . 1 . . . . . . . . 5269 1 467 . 1 1 42 42 LYS HG2 H 1 1.87 0.03 . 2 . . . . . . . . 5269 1 468 . 1 1 42 42 LYS HG3 H 1 1.74 0.03 . 2 . . . . . . . . 5269 1 469 . 1 1 42 42 LYS HE2 H 1 2.91 0.03 . 2 . . . . . . . . 5269 1 470 . 1 1 42 42 LYS C C 13 179.8 0.50 . 1 . . . . . . . . 5269 1 471 . 1 1 42 42 LYS CA C 13 58.0 0.50 . 1 . . . . . . . . 5269 1 472 . 1 1 42 42 LYS CB C 13 30.8 0.50 . 1 . . . . . . . . 5269 1 473 . 1 1 42 42 LYS CG C 13 23.9 0.50 . 1 . . . . . . . . 5269 1 474 . 1 1 42 42 LYS N N 15 120.8 0.30 . 1 . . . . . . . . 5269 1 475 . 1 1 43 43 GLN H H 1 9.47 0.03 . 1 . . . . . . . . 5269 1 476 . 1 1 43 43 GLN HA H 1 5.82 0.03 . 1 . . . . . . . . 5269 1 477 . 1 1 43 43 GLN HB2 H 1 3.24 0.03 . 1 . . . . . . . . 5269 1 478 . 1 1 43 43 GLN HB3 H 1 3.24 0.03 . 1 . . . . . . . . 5269 1 479 . 1 1 43 43 GLN HG2 H 1 3.40 0.03 . 2 . . . . . . . . 5269 1 480 . 1 1 43 43 GLN HG3 H 1 3.02 0.03 . 2 . . . . . . . . 5269 1 481 . 1 1 43 43 GLN HE21 H 1 6.77 0.03 . 2 . . . . . . . . 5269 1 482 . 1 1 43 43 GLN HE22 H 1 7.94 0.03 . 2 . . . . . . . . 5269 1 483 . 1 1 43 43 GLN C C 13 178.4 0.50 . 1 . . . . . . . . 5269 1 484 . 1 1 43 43 GLN CA C 13 60.3 0.50 . 1 . . . . . . . . 5269 1 485 . 1 1 43 43 GLN CB C 13 29.5 0.50 . 1 . . . . . . . . 5269 1 486 . 1 1 43 43 GLN CG C 13 34.8 0.50 . 1 . . . . . . . . 5269 1 487 . 1 1 43 43 GLN N N 15 122.1 0.30 . 1 . . . . . . . . 5269 1 488 . 1 1 43 43 GLN NE2 N 15 111.0 0.30 . 1 . . . . . . . . 5269 1 489 . 1 1 44 44 ARG H H 1 9.09 0.03 . 1 . . . . . . . . 5269 1 490 . 1 1 44 44 ARG HA H 1 4.43 0.03 . 1 . . . . . . . . 5269 1 491 . 1 1 44 44 ARG HB2 H 1 1.95 0.03 . 1 . . . . . . . . 5269 1 492 . 1 1 44 44 ARG HB3 H 1 2.12 0.03 . 1 . . . . . . . . 5269 1 493 . 1 1 44 44 ARG HG2 H 1 1.56 0.03 . 2 . . . . . . . . 5269 1 494 . 1 1 44 44 ARG HG3 H 1 1.61 0.03 . 2 . . . . . . . . 5269 1 495 . 1 1 44 44 ARG HD2 H 1 3.26 0.03 . 2 . . . . . . . . 5269 1 496 . 1 1 44 44 ARG HD3 H 1 3.18 0.03 . 2 . . . . . . . . 5269 1 497 . 1 1 44 44 ARG C C 13 177.8 0.50 . 1 . . . . . . . . 5269 1 498 . 1 1 44 44 ARG CA C 13 59.9 0.50 . 1 . . . . . . . . 5269 1 499 . 1 1 44 44 ARG CB C 13 28.2 0.50 . 1 . . . . . . . . 5269 1 500 . 1 1 44 44 ARG CG C 13 27.2 0.50 . 1 . . . . . . . . 5269 1 501 . 1 1 44 44 ARG CD C 13 41.0 0.50 . 1 . . . . . . . . 5269 1 502 . 1 1 44 44 ARG N N 15 119.6 0.30 . 1 . . . . . . . . 5269 1 503 . 1 1 45 45 ALA H H 1 8.89 0.03 . 1 . . . . . . . . 5269 1 504 . 1 1 45 45 ALA HA H 1 4.79 0.03 . 1 . . . . . . . . 5269 1 505 . 1 1 45 45 ALA HB1 H 1 2.07 0.03 . 1 . . . . . . . . 5269 1 506 . 1 1 45 45 ALA HB2 H 1 2.07 0.03 . 1 . . . . . . . . 5269 1 507 . 1 1 45 45 ALA HB3 H 1 2.07 0.03 . 1 . . . . . . . . 5269 1 508 . 1 1 45 45 ALA C C 13 180.8 0.50 . 1 . . . . . . . . 5269 1 509 . 1 1 45 45 ALA CA C 13 53.9 0.50 . 1 . . . . . . . . 5269 1 510 . 1 1 45 45 ALA CB C 13 16.4 0.50 . 1 . . . . . . . . 5269 1 511 . 1 1 45 45 ALA N N 15 120.4 0.30 . 1 . . . . . . . . 5269 1 512 . 1 1 46 46 HIS H H 1 10.71 0.03 . 1 . . . . . . . . 5269 1 513 . 1 1 46 46 HIS HA H 1 7.70 0.03 . 1 . . . . . . . . 5269 1 514 . 1 1 46 46 HIS HB2 H 1 10.82 0.03 . 1 . . . . . . . . 5269 1 515 . 1 1 46 46 HIS HB3 H 1 9.20 0.03 . 1 . . . . . . . . 5269 1 516 . 1 1 46 46 HIS HD1 H 1 13.20 0.03 . 1 . . . . . . . . 5269 1 517 . 1 1 46 46 HIS HE1 H 1 -11.60 0.03 . 1 . . . . . . . . 5269 1 518 . 1 1 46 46 HIS C C 13 178.6 0.50 . 1 . . . . . . . . 5269 1 519 . 1 1 46 46 HIS CA C 13 77.7 0.50 . 1 . . . . . . . . 5269 1 520 . 1 1 46 46 HIS CB C 13 24.3 0.50 . 1 . . . . . . . . 5269 1 521 . 1 1 46 46 HIS N N 15 123.0 0.30 . 1 . . . . . . . . 5269 1 522 . 1 1 46 46 HIS ND1 N 15 135.6 0.30 . 1 . . . . . . . . 5269 1 523 . 1 1 47 47 GLN H H 1 10.47 0.03 . 1 . . . . . . . . 5269 1 524 . 1 1 47 47 GLN HA H 1 6.76 0.03 . 1 . . . . . . . . 5269 1 525 . 1 1 47 47 GLN HB2 H 1 3.25 0.03 . 1 . . . . . . . . 5269 1 526 . 1 1 47 47 GLN HB3 H 1 2.77 0.03 . 1 . . . . . . . . 5269 1 527 . 1 1 47 47 GLN HG2 H 1 2.82 0.03 . 2 . . . . . . . . 5269 1 528 . 1 1 47 47 GLN HG3 H 1 1.88 0.03 . 2 . . . . . . . . 5269 1 529 . 1 1 47 47 GLN HE21 H 1 8.66 0.03 . 2 . . . . . . . . 5269 1 530 . 1 1 47 47 GLN HE22 H 1 6.08 0.03 . 2 . . . . . . . . 5269 1 531 . 1 1 47 47 GLN C C 13 178.5 0.50 . 1 . . . . . . . . 5269 1 532 . 1 1 47 47 GLN CA C 13 57.0 0.50 . 1 . . . . . . . . 5269 1 533 . 1 1 47 47 GLN CB C 13 27.5 0.50 . 1 . . . . . . . . 5269 1 534 . 1 1 47 47 GLN CG C 13 31.8 0.50 . 1 . . . . . . . . 5269 1 535 . 1 1 47 47 GLN N N 15 124.0 0.30 . 1 . . . . . . . . 5269 1 536 . 1 1 47 47 GLN NE2 N 15 111.0 0.30 . 1 . . . . . . . . 5269 1 537 . 1 1 48 48 LYS H H 1 9.74 0.03 . 1 . . . . . . . . 5269 1 538 . 1 1 48 48 LYS HA H 1 4.40 0.03 . 1 . . . . . . . . 5269 1 539 . 1 1 48 48 LYS HB2 H 1 2.30 0.03 . 1 . . . . . . . . 5269 1 540 . 1 1 48 48 LYS HB3 H 1 2.54 0.03 . 1 . . . . . . . . 5269 1 541 . 1 1 48 48 LYS HG2 H 1 1.60 0.03 . 2 . . . . . . . . 5269 1 542 . 1 1 48 48 LYS HG3 H 1 1.44 0.03 . 2 . . . . . . . . 5269 1 543 . 1 1 48 48 LYS HD2 H 1 1.81 0.03 . 2 . . . . . . . . 5269 1 544 . 1 1 48 48 LYS HE2 H 1 3.02 0.03 . 2 . . . . . . . . 5269 1 545 . 1 1 48 48 LYS C C 13 177.8 0.50 . 1 . . . . . . . . 5269 1 546 . 1 1 48 48 LYS CA C 13 59.0 0.50 . 1 . . . . . . . . 5269 1 547 . 1 1 48 48 LYS CB C 13 30.7 0.50 . 1 . . . . . . . . 5269 1 548 . 1 1 48 48 LYS CG C 13 23.4 0.50 . 1 . . . . . . . . 5269 1 549 . 1 1 48 48 LYS CD C 13 27.7 0.50 . 1 . . . . . . . . 5269 1 550 . 1 1 48 48 LYS CE C 13 39.9 0.50 . 1 . . . . . . . . 5269 1 551 . 1 1 48 48 LYS N N 15 121.6 0.30 . 1 . . . . . . . . 5269 1 552 . 1 1 49 49 ALA H H 1 9.18 0.03 . 1 . . . . . . . . 5269 1 553 . 1 1 49 49 ALA HA H 1 4.05 0.03 . 1 . . . . . . . . 5269 1 554 . 1 1 49 49 ALA HB1 H 1 0.96 0.03 . 1 . . . . . . . . 5269 1 555 . 1 1 49 49 ALA HB2 H 1 0.96 0.03 . 1 . . . . . . . . 5269 1 556 . 1 1 49 49 ALA HB3 H 1 0.96 0.03 . 1 . . . . . . . . 5269 1 557 . 1 1 49 49 ALA C C 13 177.9 0.50 . 1 . . . . . . . . 5269 1 558 . 1 1 49 49 ALA CA C 13 53.4 0.50 . 1 . . . . . . . . 5269 1 559 . 1 1 49 49 ALA CB C 13 15.0 0.50 . 1 . . . . . . . . 5269 1 560 . 1 1 49 49 ALA N N 15 125.9 0.30 . 1 . . . . . . . . 5269 1 561 . 1 1 50 50 PHE H H 1 9.47 0.03 . 1 . . . . . . . . 5269 1 562 . 1 1 50 50 PHE HA H 1 3.14 0.03 . 1 . . . . . . . . 5269 1 563 . 1 1 50 50 PHE HB2 H 1 2.73 0.03 . 1 . . . . . . . . 5269 1 564 . 1 1 50 50 PHE HB3 H 1 3.76 0.03 . 1 . . . . . . . . 5269 1 565 . 1 1 50 50 PHE HD1 H 1 5.14 0.03 . 3 . . . . . . . . 5269 1 566 . 1 1 50 50 PHE HE1 H 1 5.72 0.03 . 3 . . . . . . . . 5269 1 567 . 1 1 50 50 PHE HZ H 1 5.98 0.03 . 1 . . . . . . . . 5269 1 568 . 1 1 50 50 PHE C C 13 175.0 0.50 . 1 . . . . . . . . 5269 1 569 . 1 1 50 50 PHE CA C 13 60.6 0.50 . 1 . . . . . . . . 5269 1 570 . 1 1 50 50 PHE CB C 13 37.2 0.50 . 1 . . . . . . . . 5269 1 571 . 1 1 50 50 PHE CD1 C 13 130.0 0.50 . 3 . . . . . . . . 5269 1 572 . 1 1 50 50 PHE CE1 C 13 128.6 0.50 . 3 . . . . . . . . 5269 1 573 . 1 1 50 50 PHE N N 15 119.3 0.30 . 1 . . . . . . . . 5269 1 574 . 1 1 51 51 LEU H H 1 8.83 0.03 . 1 . . . . . . . . 5269 1 575 . 1 1 51 51 LEU HA H 1 3.73 0.03 . 1 . . . . . . . . 5269 1 576 . 1 1 51 51 LEU HB2 H 1 2.04 0.03 . 2 . . . . . . . . 5269 1 577 . 1 1 51 51 LEU HB3 H 1 1.93 0.03 . 2 . . . . . . . . 5269 1 578 . 1 1 51 51 LEU HG H 1 1.56 0.03 . 1 . . . . . . . . 5269 1 579 . 1 1 51 51 LEU HD11 H 1 0.88 0.03 . 1 . . . . . . . . 5269 1 580 . 1 1 51 51 LEU HD12 H 1 0.88 0.03 . 1 . . . . . . . . 5269 1 581 . 1 1 51 51 LEU HD13 H 1 0.88 0.03 . 1 . . . . . . . . 5269 1 582 . 1 1 51 51 LEU HD21 H 1 0.57 0.03 . 1 . . . . . . . . 5269 1 583 . 1 1 51 51 LEU HD22 H 1 0.57 0.03 . 1 . . . . . . . . 5269 1 584 . 1 1 51 51 LEU HD23 H 1 0.57 0.03 . 1 . . . . . . . . 5269 1 585 . 1 1 51 51 LEU C C 13 175.5 0.50 . 1 . . . . . . . . 5269 1 586 . 1 1 51 51 LEU CA C 13 58.1 0.50 . 1 . . . . . . . . 5269 1 587 . 1 1 51 51 LEU CB C 13 40.6 0.50 . 1 . . . . . . . . 5269 1 588 . 1 1 51 51 LEU CG C 13 25.7 0.50 . 1 . . . . . . . . 5269 1 589 . 1 1 51 51 LEU CD1 C 13 24.4 0.50 . 1 . . . . . . . . 5269 1 590 . 1 1 51 51 LEU CD2 C 13 24.0 0.50 . 1 . . . . . . . . 5269 1 591 . 1 1 51 51 LEU N N 15 119.9 0.30 . 1 . . . . . . . . 5269 1 592 . 1 1 52 52 THR H H 1 8.48 0.03 . 1 . . . . . . . . 5269 1 593 . 1 1 52 52 THR HA H 1 3.60 0.03 . 1 . . . . . . . . 5269 1 594 . 1 1 52 52 THR HB H 1 4.25 0.03 . 1 . . . . . . . . 5269 1 595 . 1 1 52 52 THR HG21 H 1 1.12 0.03 . 1 . . . . . . . . 5269 1 596 . 1 1 52 52 THR HG22 H 1 1.12 0.03 . 1 . . . . . . . . 5269 1 597 . 1 1 52 52 THR HG23 H 1 1.12 0.03 . 1 . . . . . . . . 5269 1 598 . 1 1 52 52 THR C C 13 175.1 0.50 . 1 . . . . . . . . 5269 1 599 . 1 1 52 52 THR CA C 13 64.9 0.50 . 1 . . . . . . . . 5269 1 600 . 1 1 52 52 THR CB C 13 65.9 0.50 . 1 . . . . . . . . 5269 1 601 . 1 1 52 52 THR CG2 C 13 19.0 0.50 . 1 . . . . . . . . 5269 1 602 . 1 1 52 52 THR N N 15 113.9 0.30 . 1 . . . . . . . . 5269 1 603 . 1 1 53 53 TYR H H 1 7.86 0.03 . 1 . . . . . . . . 5269 1 604 . 1 1 53 53 TYR HA H 1 3.78 0.03 . 1 . . . . . . . . 5269 1 605 . 1 1 53 53 TYR HB2 H 1 2.52 0.03 . 2 . . . . . . . . 5269 1 606 . 1 1 53 53 TYR HB3 H 1 2.48 0.03 . 2 . . . . . . . . 5269 1 607 . 1 1 53 53 TYR HD1 H 1 6.34 0.03 . 3 . . . . . . . . 5269 1 608 . 1 1 53 53 TYR HE1 H 1 6.27 0.03 . 3 . . . . . . . . 5269 1 609 . 1 1 53 53 TYR C C 13 175.3 0.50 . 1 . . . . . . . . 5269 1 610 . 1 1 53 53 TYR CA C 13 58.8 0.50 . 1 . . . . . . . . 5269 1 611 . 1 1 53 53 TYR CB C 13 35.5 0.50 . 1 . . . . . . . . 5269 1 612 . 1 1 53 53 TYR CD1 C 13 131.3 0.50 . 3 . . . . . . . . 5269 1 613 . 1 1 53 53 TYR CE1 C 13 116.4 0.50 . 3 . . . . . . . . 5269 1 614 . 1 1 53 53 TYR N N 15 122.7 0.30 . 1 . . . . . . . . 5269 1 615 . 1 1 54 54 ALA H H 1 8.05 0.03 . 1 . . . . . . . . 5269 1 616 . 1 1 54 54 ALA HA H 1 3.21 0.03 . 1 . . . . . . . . 5269 1 617 . 1 1 54 54 ALA HB1 H 1 0.93 0.03 . 1 . . . . . . . . 5269 1 618 . 1 1 54 54 ALA HB2 H 1 0.93 0.03 . 1 . . . . . . . . 5269 1 619 . 1 1 54 54 ALA HB3 H 1 0.93 0.03 . 1 . . . . . . . . 5269 1 620 . 1 1 54 54 ALA C C 13 174.1 0.50 . 1 . . . . . . . . 5269 1 621 . 1 1 54 54 ALA CA C 13 52.5 0.50 . 1 . . . . . . . . 5269 1 622 . 1 1 54 54 ALA CB C 13 16.4 0.50 . 1 . . . . . . . . 5269 1 623 . 1 1 54 54 ALA N N 15 121.3 0.30 . 1 . . . . . . . . 5269 1 624 . 1 1 55 55 PHE H H 1 7.57 0.03 . 1 . . . . . . . . 5269 1 625 . 1 1 55 55 PHE HA H 1 4.23 0.03 . 1 . . . . . . . . 5269 1 626 . 1 1 55 55 PHE HB2 H 1 3.18 0.03 . 1 . . . . . . . . 5269 1 627 . 1 1 55 55 PHE HB3 H 1 2.96 0.03 . 1 . . . . . . . . 5269 1 628 . 1 1 55 55 PHE HD1 H 1 7.14 0.03 . 3 . . . . . . . . 5269 1 629 . 1 1 55 55 PHE HE1 H 1 6.90 0.03 . 3 . . . . . . . . 5269 1 630 . 1 1 55 55 PHE HZ H 1 6.82 0.03 . 1 . . . . . . . . 5269 1 631 . 1 1 55 55 PHE C C 13 174.5 0.50 . 1 . . . . . . . . 5269 1 632 . 1 1 55 55 PHE CA C 13 55.0 0.50 . 1 . . . . . . . . 5269 1 633 . 1 1 55 55 PHE CB C 13 36.8 0.50 . 1 . . . . . . . . 5269 1 634 . 1 1 55 55 PHE CD1 C 13 128.4 0.50 . 3 . . . . . . . . 5269 1 635 . 1 1 55 55 PHE CZ C 13 126.5 0.50 . 1 . . . . . . . . 5269 1 636 . 1 1 55 55 PHE N N 15 111.6 0.30 . 1 . . . . . . . . 5269 1 637 . 1 1 56 56 GLY H H 1 7.77 0.03 . 1 . . . . . . . . 5269 1 638 . 1 1 56 56 GLY HA2 H 1 3.70 0.03 . 2 . . . . . . . . 5269 1 639 . 1 1 56 56 GLY HA3 H 1 4.10 0.03 . 2 . . . . . . . . 5269 1 640 . 1 1 56 56 GLY C C 13 174.1 0.50 . 1 . . . . . . . . 5269 1 641 . 1 1 56 56 GLY CA C 13 44.0 0.50 . 1 . . . . . . . . 5269 1 642 . 1 1 56 56 GLY N N 15 106.2 0.30 . 1 . . . . . . . . 5269 1 643 . 1 1 57 57 GLY H H 1 8.36 0.03 . 1 . . . . . . . . 5269 1 644 . 1 1 57 57 GLY HA2 H 1 3.39 0.03 . 2 . . . . . . . . 5269 1 645 . 1 1 57 57 GLY HA3 H 1 3.98 0.03 . 2 . . . . . . . . 5269 1 646 . 1 1 57 57 GLY C C 13 173.1 0.50 . 1 . . . . . . . . 5269 1 647 . 1 1 57 57 GLY CA C 13 44.2 0.50 . 1 . . . . . . . . 5269 1 648 . 1 1 57 57 GLY N N 15 108.4 0.30 . 1 . . . . . . . . 5269 1 649 . 1 1 58 58 THR H H 1 7.78 0.03 . 1 . . . . . . . . 5269 1 650 . 1 1 58 58 THR HA H 1 4.02 0.03 . 1 . . . . . . . . 5269 1 651 . 1 1 58 58 THR HB H 1 4.09 0.03 . 1 . . . . . . . . 5269 1 652 . 1 1 58 58 THR HG21 H 1 0.80 0.03 . 1 . . . . . . . . 5269 1 653 . 1 1 58 58 THR HG22 H 1 0.80 0.03 . 1 . . . . . . . . 5269 1 654 . 1 1 58 58 THR HG23 H 1 0.80 0.03 . 1 . . . . . . . . 5269 1 655 . 1 1 58 58 THR C C 13 175.4 0.50 . 1 . . . . . . . . 5269 1 656 . 1 1 58 58 THR CA C 13 60.5 0.50 . 1 . . . . . . . . 5269 1 657 . 1 1 58 58 THR CB C 13 67.0 0.50 . 1 . . . . . . . . 5269 1 658 . 1 1 58 58 THR CG2 C 13 19.2 0.50 . 1 . . . . . . . . 5269 1 659 . 1 1 58 58 THR N N 15 112.4 0.30 . 1 . . . . . . . . 5269 1 660 . 1 1 59 59 ASP H H 1 8.33 0.03 . 1 . . . . . . . . 5269 1 661 . 1 1 59 59 ASP HA H 1 4.42 0.03 . 1 . . . . . . . . 5269 1 662 . 1 1 59 59 ASP HB2 H 1 2.54 0.03 . 2 . . . . . . . . 5269 1 663 . 1 1 59 59 ASP C C 13 174.9 0.50 . 1 . . . . . . . . 5269 1 664 . 1 1 59 59 ASP CA C 13 52.8 0.50 . 1 . . . . . . . . 5269 1 665 . 1 1 59 59 ASP CB C 13 38.6 0.50 . 1 . . . . . . . . 5269 1 666 . 1 1 59 59 ASP N N 15 121.6 0.30 . 1 . . . . . . . . 5269 1 667 . 1 1 60 60 LYS H H 1 7.66 0.03 . 1 . . . . . . . . 5269 1 668 . 1 1 60 60 LYS HA H 1 3.98 0.03 . 1 . . . . . . . . 5269 1 669 . 1 1 60 60 LYS HB2 H 1 1.32 0.03 . 2 . . . . . . . . 5269 1 670 . 1 1 60 60 LYS HG2 H 1 1.04 0.03 . 2 . . . . . . . . 5269 1 671 . 1 1 60 60 LYS HG3 H 1 1.00 0.03 . 2 . . . . . . . . 5269 1 672 . 1 1 60 60 LYS HD2 H 1 1.38 0.03 . 2 . . . . . . . . 5269 1 673 . 1 1 60 60 LYS HE2 H 1 2.75 0.03 . 2 . . . . . . . . 5269 1 674 . 1 1 60 60 LYS C C 13 174.0 0.50 . 1 . . . . . . . . 5269 1 675 . 1 1 60 60 LYS CA C 13 54.3 0.50 . 1 . . . . . . . . 5269 1 676 . 1 1 60 60 LYS CB C 13 30.3 0.50 . 1 . . . . . . . . 5269 1 677 . 1 1 60 60 LYS CG C 13 22.2 0.50 . 1 . . . . . . . . 5269 1 678 . 1 1 60 60 LYS CD C 13 26.4 0.50 . 1 . . . . . . . . 5269 1 679 . 1 1 60 60 LYS CE C 13 39.9 0.50 . 1 . . . . . . . . 5269 1 680 . 1 1 60 60 LYS N N 15 118.6 0.30 . 1 . . . . . . . . 5269 1 681 . 1 1 61 61 TYR H H 1 7.72 0.03 . 1 . . . . . . . . 5269 1 682 . 1 1 61 61 TYR HA H 1 4.21 0.03 . 1 . . . . . . . . 5269 1 683 . 1 1 61 61 TYR HB2 H 1 2.62 0.03 . 2 . . . . . . . . 5269 1 684 . 1 1 61 61 TYR HB3 H 1 2.52 0.03 . 2 . . . . . . . . 5269 1 685 . 1 1 61 61 TYR HD1 H 1 6.54 0.03 . 3 . . . . . . . . 5269 1 686 . 1 1 61 61 TYR HE1 H 1 6.31 0.03 . 3 . . . . . . . . 5269 1 687 . 1 1 61 61 TYR C C 13 172.5 0.50 . 1 . . . . . . . . 5269 1 688 . 1 1 61 61 TYR CA C 13 55.3 0.50 . 1 . . . . . . . . 5269 1 689 . 1 1 61 61 TYR CB C 13 36.2 0.50 . 1 . . . . . . . . 5269 1 690 . 1 1 61 61 TYR N N 15 121.3 0.30 . 1 . . . . . . . . 5269 1 691 . 1 1 62 62 ASP H H 1 7.97 0.03 . 1 . . . . . . . . 5269 1 692 . 1 1 62 62 ASP HA H 1 4.68 0.03 . 1 . . . . . . . . 5269 1 693 . 1 1 62 62 ASP HB2 H 1 2.77 0.03 . 2 . . . . . . . . 5269 1 694 . 1 1 62 62 ASP HB3 H 1 2.62 0.03 . 2 . . . . . . . . 5269 1 695 . 1 1 62 62 ASP C C 13 174.7 0.50 . 1 . . . . . . . . 5269 1 696 . 1 1 62 62 ASP CA C 13 51.2 0.50 . 1 . . . . . . . . 5269 1 697 . 1 1 62 62 ASP CB C 13 40.5 0.50 . 1 . . . . . . . . 5269 1 698 . 1 1 62 62 ASP N N 15 123.6 0.30 . 1 . . . . . . . . 5269 1 699 . 1 1 63 63 GLY H H 1 8.87 0.03 . 1 . . . . . . . . 5269 1 700 . 1 1 63 63 GLY HA2 H 1 3.93 0.03 . 2 . . . . . . . . 5269 1 701 . 1 1 63 63 GLY HA3 H 1 4.22 0.03 . 2 . . . . . . . . 5269 1 702 . 1 1 63 63 GLY C C 13 174.5 0.50 . 1 . . . . . . . . 5269 1 703 . 1 1 63 63 GLY CA C 13 46.6 0.50 . 1 . . . . . . . . 5269 1 704 . 1 1 63 63 GLY N N 15 111.6 0.30 . 1 . . . . . . . . 5269 1 705 . 1 1 64 64 ARG H H 1 8.24 0.03 . 1 . . . . . . . . 5269 1 706 . 1 1 64 64 ARG HA H 1 4.29 0.03 . 1 . . . . . . . . 5269 1 707 . 1 1 64 64 ARG HB2 H 1 2.07 0.03 . 2 . . . . . . . . 5269 1 708 . 1 1 64 64 ARG HG2 H 1 1.89 0.03 . 2 . . . . . . . . 5269 1 709 . 1 1 64 64 ARG HG3 H 1 1.75 0.03 . 2 . . . . . . . . 5269 1 710 . 1 1 64 64 ARG HD2 H 1 3.31 0.03 . 2 . . . . . . . . 5269 1 711 . 1 1 64 64 ARG C C 13 177.5 0.50 . 1 . . . . . . . . 5269 1 712 . 1 1 64 64 ARG CA C 13 58.0 0.50 . 1 . . . . . . . . 5269 1 713 . 1 1 64 64 ARG CB C 13 27.6 0.50 . 1 . . . . . . . . 5269 1 714 . 1 1 64 64 ARG CG C 13 24.9 0.50 . 1 . . . . . . . . 5269 1 715 . 1 1 64 64 ARG CD C 13 41.4 0.50 . 1 . . . . . . . . 5269 1 716 . 1 1 64 64 ARG N N 15 121.2 0.30 . 1 . . . . . . . . 5269 1 717 . 1 1 65 65 TYR H H 1 7.89 0.03 . 1 . . . . . . . . 5269 1 718 . 1 1 65 65 TYR HA H 1 4.60 0.03 . 1 . . . . . . . . 5269 1 719 . 1 1 65 65 TYR HB2 H 1 2.91 0.03 . 1 . . . . . . . . 5269 1 720 . 1 1 65 65 TYR HB3 H 1 3.09 0.03 . 1 . . . . . . . . 5269 1 721 . 1 1 65 65 TYR HD1 H 1 6.66 0.03 . 3 . . . . . . . . 5269 1 722 . 1 1 65 65 TYR HE1 H 1 5.66 0.03 . 3 . . . . . . . . 5269 1 723 . 1 1 65 65 TYR C C 13 176.5 0.50 . 1 . . . . . . . . 5269 1 724 . 1 1 65 65 TYR CA C 13 56.9 0.50 . 1 . . . . . . . . 5269 1 725 . 1 1 65 65 TYR CB C 13 36.0 0.50 . 1 . . . . . . . . 5269 1 726 . 1 1 65 65 TYR CD1 C 13 131.2 0.50 . 3 . . . . . . . . 5269 1 727 . 1 1 65 65 TYR CE1 C 13 115.2 0.50 . 3 . . . . . . . . 5269 1 728 . 1 1 65 65 TYR N N 15 120.1 0.30 . 1 . . . . . . . . 5269 1 729 . 1 1 66 66 MET H H 1 8.62 0.03 . 1 . . . . . . . . 5269 1 730 . 1 1 66 66 MET HA H 1 5.82 0.03 . 1 . . . . . . . . 5269 1 731 . 1 1 66 66 MET HB2 H 1 3.97 0.03 . 2 . . . . . . . . 5269 1 732 . 1 1 66 66 MET HB3 H 1 3.36 0.03 . 2 . . . . . . . . 5269 1 733 . 1 1 66 66 MET HG2 H 1 3.34 0.03 . 2 . . . . . . . . 5269 1 734 . 1 1 66 66 MET HG3 H 1 2.71 0.03 . 2 . . . . . . . . 5269 1 735 . 1 1 66 66 MET HE1 H 1 0.45 0.03 . 1 . . . . . . . . 5269 1 736 . 1 1 66 66 MET HE2 H 1 0.45 0.03 . 1 . . . . . . . . 5269 1 737 . 1 1 66 66 MET HE3 H 1 0.45 0.03 . 1 . . . . . . . . 5269 1 738 . 1 1 66 66 MET C C 13 179.9 0.50 . 1 . . . . . . . . 5269 1 739 . 1 1 66 66 MET CA C 13 57.7 0.50 . 1 . . . . . . . . 5269 1 740 . 1 1 66 66 MET CB C 13 34.6 0.50 . 1 . . . . . . . . 5269 1 741 . 1 1 66 66 MET CG C 13 31.7 0.50 . 1 . . . . . . . . 5269 1 742 . 1 1 66 66 MET CE C 13 17.5 0.50 . 1 . . . . . . . . 5269 1 743 . 1 1 66 66 MET N N 15 116.1 0.30 . 1 . . . . . . . . 5269 1 744 . 1 1 67 67 ARG H H 1 9.25 0.03 . 1 . . . . . . . . 5269 1 745 . 1 1 67 67 ARG HA H 1 6.18 0.03 . 1 . . . . . . . . 5269 1 746 . 1 1 67 67 ARG HB2 H 1 2.68 0.03 . 2 . . . . . . . . 5269 1 747 . 1 1 67 67 ARG HB3 H 1 2.74 0.03 . 2 . . . . . . . . 5269 1 748 . 1 1 67 67 ARG HG2 H 1 2.61 0.03 . 2 . . . . . . . . 5269 1 749 . 1 1 67 67 ARG HD2 H 1 3.76 0.03 . 2 . . . . . . . . 5269 1 750 . 1 1 67 67 ARG HD3 H 1 3.60 0.03 . 2 . . . . . . . . 5269 1 751 . 1 1 67 67 ARG HE H 1 7.96 0.03 . 1 . . . . . . . . 5269 1 752 . 1 1 67 67 ARG C C 13 179.3 0.50 . 1 . . . . . . . . 5269 1 753 . 1 1 67 67 ARG CA C 13 58.5 0.50 . 1 . . . . . . . . 5269 1 754 . 1 1 67 67 ARG CB C 13 30.1 0.50 . 1 . . . . . . . . 5269 1 755 . 1 1 67 67 ARG CG C 13 27.5 0.50 . 1 . . . . . . . . 5269 1 756 . 1 1 67 67 ARG CD C 13 41.9 0.50 . 1 . . . . . . . . 5269 1 757 . 1 1 67 67 ARG N N 15 122.7 0.30 . 1 . . . . . . . . 5269 1 758 . 1 1 67 67 ARG NE N 15 85.2 0.30 . 1 . . . . . . . . 5269 1 759 . 1 1 68 68 GLU H H 1 8.98 0.03 . 1 . . . . . . . . 5269 1 760 . 1 1 68 68 GLU HA H 1 4.47 0.03 . 1 . . . . . . . . 5269 1 761 . 1 1 68 68 GLU HB2 H 1 2.36 0.03 . 2 . . . . . . . . 5269 1 762 . 1 1 68 68 GLU HB3 H 1 2.25 0.03 . 2 . . . . . . . . 5269 1 763 . 1 1 68 68 GLU HG2 H 1 2.58 0.03 . 2 . . . . . . . . 5269 1 764 . 1 1 68 68 GLU HG3 H 1 2.50 0.03 . 2 . . . . . . . . 5269 1 765 . 1 1 68 68 GLU C C 13 178.5 0.50 . 1 . . . . . . . . 5269 1 766 . 1 1 68 68 GLU CA C 13 58.3 0.50 . 1 . . . . . . . . 5269 1 767 . 1 1 68 68 GLU CB C 13 27.7 0.50 . 1 . . . . . . . . 5269 1 768 . 1 1 68 68 GLU CG C 13 34.0 0.50 . 1 . . . . . . . . 5269 1 769 . 1 1 68 68 GLU N N 15 119.9 0.30 . 1 . . . . . . . . 5269 1 770 . 1 1 69 69 ALA H H 1 9.62 0.03 . 1 . . . . . . . . 5269 1 771 . 1 1 69 69 ALA HA H 1 3.46 0.03 . 1 . . . . . . . . 5269 1 772 . 1 1 69 69 ALA HB1 H 1 -0.48 0.03 . 1 . . . . . . . . 5269 1 773 . 1 1 69 69 ALA HB2 H 1 -0.48 0.03 . 1 . . . . . . . . 5269 1 774 . 1 1 69 69 ALA HB3 H 1 -0.48 0.03 . 1 . . . . . . . . 5269 1 775 . 1 1 69 69 ALA C C 13 178.0 0.50 . 1 . . . . . . . . 5269 1 776 . 1 1 69 69 ALA CA C 13 52.5 0.50 . 1 . . . . . . . . 5269 1 777 . 1 1 69 69 ALA CB C 13 14.5 0.50 . 1 . . . . . . . . 5269 1 778 . 1 1 69 69 ALA N N 15 118.1 0.30 . 1 . . . . . . . . 5269 1 779 . 1 1 70 70 HIS H H 1 9.90 0.03 . 1 . . . . . . . . 5269 1 780 . 1 1 70 70 HIS HA H 1 6.75 0.03 . 1 . . . . . . . . 5269 1 781 . 1 1 70 70 HIS HB2 H 1 8.92 0.03 . 1 . . . . . . . . 5269 1 782 . 1 1 70 70 HIS HB3 H 1 9.62 0.03 . 1 . . . . . . . . 5269 1 783 . 1 1 70 70 HIS HD1 H 1 15.00 0.03 . 1 . . . . . . . . 5269 1 784 . 1 1 70 70 HIS C C 13 173.1 0.50 . 1 . . . . . . . . 5269 1 785 . 1 1 70 70 HIS CA C 13 69.1 0.50 . 1 . . . . . . . . 5269 1 786 . 1 1 70 70 HIS CB C 13 23.8 0.50 . 1 . . . . . . . . 5269 1 787 . 1 1 70 70 HIS N N 15 113.0 0.30 . 1 . . . . . . . . 5269 1 788 . 1 1 70 70 HIS ND1 N 15 133.8 0.30 . 1 . . . . . . . . 5269 1 789 . 1 1 71 71 LYS H H 1 8.57 0.03 . 1 . . . . . . . . 5269 1 790 . 1 1 71 71 LYS HA H 1 4.86 0.03 . 1 . . . . . . . . 5269 1 791 . 1 1 71 71 LYS HB2 H 1 2.79 0.03 . 2 . . . . . . . . 5269 1 792 . 1 1 71 71 LYS HB3 H 1 2.31 0.03 . 2 . . . . . . . . 5269 1 793 . 1 1 71 71 LYS HG2 H 1 1.79 0.03 . 2 . . . . . . . . 5269 1 794 . 1 1 71 71 LYS HG3 H 1 1.68 0.03 . 2 . . . . . . . . 5269 1 795 . 1 1 71 71 LYS HD2 H 1 2.00 0.03 . 2 . . . . . . . . 5269 1 796 . 1 1 71 71 LYS HD3 H 1 1.97 0.03 . 2 . . . . . . . . 5269 1 797 . 1 1 71 71 LYS HE2 H 1 2.66 0.03 . 2 . . . . . . . . 5269 1 798 . 1 1 71 71 LYS HE3 H 1 3.22 0.03 . 2 . . . . . . . . 5269 1 799 . 1 1 71 71 LYS C C 13 176.7 0.50 . 1 . . . . . . . . 5269 1 800 . 1 1 71 71 LYS CA C 13 60.1 0.50 . 1 . . . . . . . . 5269 1 801 . 1 1 71 71 LYS CB C 13 31.5 0.50 . 1 . . . . . . . . 5269 1 802 . 1 1 71 71 LYS CG C 13 22.9 0.50 . 1 . . . . . . . . 5269 1 803 . 1 1 71 71 LYS CD C 13 28.4 0.50 . 1 . . . . . . . . 5269 1 804 . 1 1 71 71 LYS CE C 13 40.2 0.50 . 1 . . . . . . . . 5269 1 805 . 1 1 71 71 LYS N N 15 125.2 0.30 . 1 . . . . . . . . 5269 1 806 . 1 1 72 72 GLU H H 1 8.92 0.03 . 1 . . . . . . . . 5269 1 807 . 1 1 72 72 GLU HA H 1 4.25 0.03 . 1 . . . . . . . . 5269 1 808 . 1 1 72 72 GLU HB2 H 1 2.03 0.03 . 2 . . . . . . . . 5269 1 809 . 1 1 72 72 GLU HB3 H 1 2.00 0.03 . 2 . . . . . . . . 5269 1 810 . 1 1 72 72 GLU HG2 H 1 2.26 0.03 . 2 . . . . . . . . 5269 1 811 . 1 1 72 72 GLU C C 13 178.3 0.50 . 1 . . . . . . . . 5269 1 812 . 1 1 72 72 GLU CA C 13 58.0 0.50 . 1 . . . . . . . . 5269 1 813 . 1 1 72 72 GLU CB C 13 27.2 0.50 . 1 . . . . . . . . 5269 1 814 . 1 1 72 72 GLU CG C 13 35.0 0.50 . 1 . . . . . . . . 5269 1 815 . 1 1 72 72 GLU N N 15 118.4 0.30 . 1 . . . . . . . . 5269 1 816 . 1 1 73 73 LEU H H 1 7.79 0.03 . 1 . . . . . . . . 5269 1 817 . 1 1 73 73 LEU HA H 1 3.98 0.03 . 1 . . . . . . . . 5269 1 818 . 1 1 73 73 LEU HB2 H 1 2.34 0.03 . 1 . . . . . . . . 5269 1 819 . 1 1 73 73 LEU HB3 H 1 0.84 0.03 . 1 . . . . . . . . 5269 1 820 . 1 1 73 73 LEU HG H 1 1.44 0.03 . 1 . . . . . . . . 5269 1 821 . 1 1 73 73 LEU HD11 H 1 -1.14 0.03 . 1 . . . . . . . . 5269 1 822 . 1 1 73 73 LEU HD12 H 1 -1.14 0.03 . 1 . . . . . . . . 5269 1 823 . 1 1 73 73 LEU HD13 H 1 -1.14 0.03 . 1 . . . . . . . . 5269 1 824 . 1 1 73 73 LEU HD21 H 1 -0.16 0.03 . 1 . . . . . . . . 5269 1 825 . 1 1 73 73 LEU HD22 H 1 -0.16 0.03 . 1 . . . . . . . . 5269 1 826 . 1 1 73 73 LEU HD23 H 1 -0.16 0.03 . 1 . . . . . . . . 5269 1 827 . 1 1 73 73 LEU C C 13 178.9 0.50 . 1 . . . . . . . . 5269 1 828 . 1 1 73 73 LEU CA C 13 55.6 0.50 . 1 . . . . . . . . 5269 1 829 . 1 1 73 73 LEU CB C 13 41.3 0.50 . 1 . . . . . . . . 5269 1 830 . 1 1 73 73 LEU CG C 13 23.5 0.50 . 1 . . . . . . . . 5269 1 831 . 1 1 73 73 LEU CD1 C 13 24.4 0.50 . 1 . . . . . . . . 5269 1 832 . 1 1 73 73 LEU CD2 C 13 21.1 0.50 . 1 . . . . . . . . 5269 1 833 . 1 1 73 73 LEU N N 15 118.4 0.30 . 1 . . . . . . . . 5269 1 834 . 1 1 74 74 VAL H H 1 8.50 0.03 . 1 . . . . . . . . 5269 1 835 . 1 1 74 74 VAL HA H 1 3.96 0.03 . 1 . . . . . . . . 5269 1 836 . 1 1 74 74 VAL HB H 1 2.80 0.03 . 1 . . . . . . . . 5269 1 837 . 1 1 74 74 VAL HG11 H 1 1.38 0.03 . 1 . . . . . . . . 5269 1 838 . 1 1 74 74 VAL HG12 H 1 1.38 0.03 . 1 . . . . . . . . 5269 1 839 . 1 1 74 74 VAL HG13 H 1 1.38 0.03 . 1 . . . . . . . . 5269 1 840 . 1 1 74 74 VAL HG21 H 1 1.90 0.03 . 1 . . . . . . . . 5269 1 841 . 1 1 74 74 VAL HG22 H 1 1.90 0.03 . 1 . . . . . . . . 5269 1 842 . 1 1 74 74 VAL HG23 H 1 1.90 0.03 . 1 . . . . . . . . 5269 1 843 . 1 1 74 74 VAL C C 13 177.0 0.50 . 1 . . . . . . . . 5269 1 844 . 1 1 74 74 VAL CA C 13 64.8 0.50 . 1 . . . . . . . . 5269 1 845 . 1 1 74 74 VAL CB C 13 31.1 0.50 . 1 . . . . . . . . 5269 1 846 . 1 1 74 74 VAL CG1 C 13 19.4 0.50 . 1 . . . . . . . . 5269 1 847 . 1 1 74 74 VAL CG2 C 13 22.3 0.50 . 1 . . . . . . . . 5269 1 848 . 1 1 74 74 VAL N N 15 120.6 0.30 . 1 . . . . . . . . 5269 1 849 . 1 1 75 75 GLU H H 1 8.88 0.03 . 1 . . . . . . . . 5269 1 850 . 1 1 75 75 GLU HA H 1 4.17 0.03 . 1 . . . . . . . . 5269 1 851 . 1 1 75 75 GLU HB2 H 1 2.08 0.03 . 2 . . . . . . . . 5269 1 852 . 1 1 75 75 GLU HB3 H 1 1.96 0.03 . 2 . . . . . . . . 5269 1 853 . 1 1 75 75 GLU HG2 H 1 2.63 0.03 . 2 . . . . . . . . 5269 1 854 . 1 1 75 75 GLU HG3 H 1 2.36 0.03 . 2 . . . . . . . . 5269 1 855 . 1 1 75 75 GLU C C 13 177.0 0.50 . 1 . . . . . . . . 5269 1 856 . 1 1 75 75 GLU CA C 13 57.9 0.50 . 1 . . . . . . . . 5269 1 857 . 1 1 75 75 GLU CB C 13 28.5 0.50 . 1 . . . . . . . . 5269 1 858 . 1 1 75 75 GLU CG C 13 34.5 0.50 . 1 . . . . . . . . 5269 1 859 . 1 1 75 75 GLU N N 15 116.7 0.30 . 1 . . . . . . . . 5269 1 860 . 1 1 76 76 ASN H H 1 8.42 0.03 . 1 . . . . . . . . 5269 1 861 . 1 1 76 76 ASN HA H 1 4.95 0.03 . 1 . . . . . . . . 5269 1 862 . 1 1 76 76 ASN HB2 H 1 2.53 0.03 . 1 . . . . . . . . 5269 1 863 . 1 1 76 76 ASN HB3 H 1 2.33 0.03 . 1 . . . . . . . . 5269 1 864 . 1 1 76 76 ASN HD21 H 1 7.00 0.03 . 2 . . . . . . . . 5269 1 865 . 1 1 76 76 ASN HD22 H 1 7.75 0.03 . 2 . . . . . . . . 5269 1 866 . 1 1 76 76 ASN C C 13 174.5 0.50 . 1 . . . . . . . . 5269 1 867 . 1 1 76 76 ASN CA C 13 51.7 0.50 . 1 . . . . . . . . 5269 1 868 . 1 1 76 76 ASN CB C 13 38.5 0.50 . 1 . . . . . . . . 5269 1 869 . 1 1 76 76 ASN N N 15 111.0 0.30 . 1 . . . . . . . . 5269 1 870 . 1 1 76 76 ASN ND2 N 15 113.3 0.30 . 1 . . . . . . . . 5269 1 871 . 1 1 77 77 HIS H H 1 7.21 0.03 . 1 . . . . . . . . 5269 1 872 . 1 1 77 77 HIS HA H 1 4.88 0.03 . 1 . . . . . . . . 5269 1 873 . 1 1 77 77 HIS HB2 H 1 3.04 0.03 . 1 . . . . . . . . 5269 1 874 . 1 1 77 77 HIS HB3 H 1 3.36 0.03 . 1 . . . . . . . . 5269 1 875 . 1 1 77 77 HIS HD2 H 1 6.94 0.03 . 1 . . . . . . . . 5269 1 876 . 1 1 77 77 HIS HE1 H 1 8.02 0.03 . 1 . . . . . . . . 5269 1 877 . 1 1 77 77 HIS C C 13 173.9 0.50 . 1 . . . . . . . . 5269 1 878 . 1 1 77 77 HIS CA C 13 53.6 0.50 . 1 . . . . . . . . 5269 1 879 . 1 1 77 77 HIS CB C 13 29.4 0.50 . 1 . . . . . . . . 5269 1 880 . 1 1 77 77 HIS N N 15 114.4 0.30 . 1 . . . . . . . . 5269 1 881 . 1 1 78 78 GLY H H 1 7.89 0.03 . 1 . . . . . . . . 5269 1 882 . 1 1 78 78 GLY HA2 H 1 3.91 0.03 . 2 . . . . . . . . 5269 1 883 . 1 1 78 78 GLY HA3 H 1 3.88 0.03 . 2 . . . . . . . . 5269 1 884 . 1 1 78 78 GLY C C 13 173.1 0.50 . 1 . . . . . . . . 5269 1 885 . 1 1 78 78 GLY CA C 13 45.3 0.50 . 1 . . . . . . . . 5269 1 886 . 1 1 78 78 GLY N N 15 107.3 0.30 . 1 . . . . . . . . 5269 1 887 . 1 1 79 79 LEU H H 1 7.35 0.03 . 1 . . . . . . . . 5269 1 888 . 1 1 79 79 LEU HA H 1 4.30 0.03 . 1 . . . . . . . . 5269 1 889 . 1 1 79 79 LEU HB2 H 1 0.36 0.03 . 1 . . . . . . . . 5269 1 890 . 1 1 79 79 LEU HB3 H 1 1.46 0.03 . 1 . . . . . . . . 5269 1 891 . 1 1 79 79 LEU HG H 1 1.09 0.03 . 1 . . . . . . . . 5269 1 892 . 1 1 79 79 LEU HD11 H 1 -1.08 0.03 . 1 . . . . . . . . 5269 1 893 . 1 1 79 79 LEU HD12 H 1 -1.08 0.03 . 1 . . . . . . . . 5269 1 894 . 1 1 79 79 LEU HD13 H 1 -1.08 0.03 . 1 . . . . . . . . 5269 1 895 . 1 1 79 79 LEU HD21 H 1 0.66 0.03 . 1 . . . . . . . . 5269 1 896 . 1 1 79 79 LEU HD22 H 1 0.66 0.03 . 1 . . . . . . . . 5269 1 897 . 1 1 79 79 LEU HD23 H 1 0.66 0.03 . 1 . . . . . . . . 5269 1 898 . 1 1 79 79 LEU C C 13 175.2 0.50 . 1 . . . . . . . . 5269 1 899 . 1 1 79 79 LEU CA C 13 54.4 0.50 . 1 . . . . . . . . 5269 1 900 . 1 1 79 79 LEU CB C 13 39.5 0.50 . 1 . . . . . . . . 5269 1 901 . 1 1 79 79 LEU CG C 13 24.2 0.50 . 1 . . . . . . . . 5269 1 902 . 1 1 79 79 LEU CD1 C 13 23.5 0.50 . 1 . . . . . . . . 5269 1 903 . 1 1 79 79 LEU CD2 C 13 23.6 0.50 . 1 . . . . . . . . 5269 1 904 . 1 1 79 79 LEU N N 15 119.9 0.30 . 1 . . . . . . . . 5269 1 905 . 1 1 80 80 ASN H H 1 11.21 0.03 . 1 . . . . . . . . 5269 1 906 . 1 1 80 80 ASN HA H 1 4.98 0.03 . 1 . . . . . . . . 5269 1 907 . 1 1 80 80 ASN HB2 H 1 3.08 0.03 . 1 . . . . . . . . 5269 1 908 . 1 1 80 80 ASN HB3 H 1 2.79 0.03 . 1 . . . . . . . . 5269 1 909 . 1 1 80 80 ASN HD21 H 1 6.56 0.03 . 2 . . . . . . . . 5269 1 910 . 1 1 80 80 ASN HD22 H 1 7.28 0.03 . 2 . . . . . . . . 5269 1 911 . 1 1 80 80 ASN C C 13 174.7 0.50 . 1 . . . . . . . . 5269 1 912 . 1 1 80 80 ASN CA C 13 50.5 0.50 . 1 . . . . . . . . 5269 1 913 . 1 1 80 80 ASN CB C 13 38.6 0.50 . 1 . . . . . . . . 5269 1 914 . 1 1 80 80 ASN N N 15 130.4 0.30 . 1 . . . . . . . . 5269 1 915 . 1 1 80 80 ASN ND2 N 15 111.1 0.30 . 1 . . . . . . . . 5269 1 916 . 1 1 81 81 GLY H H 1 8.70 0.03 . 1 . . . . . . . . 5269 1 917 . 1 1 81 81 GLY HA2 H 1 3.87 0.03 . 2 . . . . . . . . 5269 1 918 . 1 1 81 81 GLY HA3 H 1 3.46 0.03 . 2 . . . . . . . . 5269 1 919 . 1 1 81 81 GLY C C 13 173.8 0.50 . 1 . . . . . . . . 5269 1 920 . 1 1 81 81 GLY CA C 13 46.1 0.50 . 1 . . . . . . . . 5269 1 921 . 1 1 81 81 GLY N N 15 104.7 0.30 . 1 . . . . . . . . 5269 1 922 . 1 1 82 82 GLU H H 1 8.07 0.03 . 1 . . . . . . . . 5269 1 923 . 1 1 82 82 GLU HA H 1 3.90 0.03 . 1 . . . . . . . . 5269 1 924 . 1 1 82 82 GLU HB2 H 1 1.76 0.03 . 2 . . . . . . . . 5269 1 925 . 1 1 82 82 GLU HB3 H 1 1.68 0.03 . 2 . . . . . . . . 5269 1 926 . 1 1 82 82 GLU HG2 H 1 1.95 0.03 . 2 . . . . . . . . 5269 1 927 . 1 1 82 82 GLU C C 13 178.6 0.50 . 1 . . . . . . . . 5269 1 928 . 1 1 82 82 GLU CA C 13 57.2 0.50 . 1 . . . . . . . . 5269 1 929 . 1 1 82 82 GLU CB C 13 26.7 0.50 . 1 . . . . . . . . 5269 1 930 . 1 1 82 82 GLU CG C 13 34.5 0.50 . 1 . . . . . . . . 5269 1 931 . 1 1 82 82 GLU N N 15 120.1 0.30 . 1 . . . . . . . . 5269 1 932 . 1 1 83 83 HIS H H 1 7.21 0.03 . 1 . . . . . . . . 5269 1 933 . 1 1 83 83 HIS HA H 1 3.59 0.03 . 1 . . . . . . . . 5269 1 934 . 1 1 83 83 HIS HB2 H 1 2.82 0.03 . 1 . . . . . . . . 5269 1 935 . 1 1 83 83 HIS HB3 H 1 1.92 0.03 . 1 . . . . . . . . 5269 1 936 . 1 1 83 83 HIS HD2 H 1 6.72 0.03 . 1 . . . . . . . . 5269 1 937 . 1 1 83 83 HIS HE1 H 1 7.78 0.03 . 1 . . . . . . . . 5269 1 938 . 1 1 83 83 HIS C C 13 175.5 0.50 . 1 . . . . . . . . 5269 1 939 . 1 1 83 83 HIS CA C 13 57.1 0.50 . 1 . . . . . . . . 5269 1 940 . 1 1 83 83 HIS CB C 13 29.8 0.50 . 1 . . . . . . . . 5269 1 941 . 1 1 83 83 HIS N N 15 120.6 0.30 . 1 . . . . . . . . 5269 1 942 . 1 1 84 84 PHE H H 1 7.02 0.03 . 1 . . . . . . . . 5269 1 943 . 1 1 84 84 PHE HA H 1 2.38 0.03 . 1 . . . . . . . . 5269 1 944 . 1 1 84 84 PHE HB2 H 1 3.17 0.03 . 1 . . . . . . . . 5269 1 945 . 1 1 84 84 PHE HB3 H 1 2.10 0.03 . 1 . . . . . . . . 5269 1 946 . 1 1 84 84 PHE HD1 H 1 6.74 0.03 . 3 . . . . . . . . 5269 1 947 . 1 1 84 84 PHE HE1 H 1 7.28 0.03 . 3 . . . . . . . . 5269 1 948 . 1 1 84 84 PHE HZ H 1 7.36 0.03 . 1 . . . . . . . . 5269 1 949 . 1 1 84 84 PHE C C 13 174.7 0.50 . 1 . . . . . . . . 5269 1 950 . 1 1 84 84 PHE CA C 13 58.8 0.50 . 1 . . . . . . . . 5269 1 951 . 1 1 84 84 PHE CB C 13 37.2 0.50 . 1 . . . . . . . . 5269 1 952 . 1 1 84 84 PHE N N 15 116.7 0.30 . 1 . . . . . . . . 5269 1 953 . 1 1 85 85 ASP H H 1 8.24 0.03 . 1 . . . . . . . . 5269 1 954 . 1 1 85 85 ASP HA H 1 4.02 0.03 . 1 . . . . . . . . 5269 1 955 . 1 1 85 85 ASP HB2 H 1 2.47 0.03 . 2 . . . . . . . . 5269 1 956 . 1 1 85 85 ASP C C 13 176.4 0.50 . 1 . . . . . . . . 5269 1 957 . 1 1 85 85 ASP CA C 13 55.1 0.50 . 1 . . . . . . . . 5269 1 958 . 1 1 85 85 ASP CB C 13 37.2 0.50 . 1 . . . . . . . . 5269 1 959 . 1 1 85 85 ASP N N 15 118.1 0.30 . 1 . . . . . . . . 5269 1 960 . 1 1 86 86 ALA H H 1 7.40 0.03 . 1 . . . . . . . . 5269 1 961 . 1 1 86 86 ALA HA H 1 3.70 0.03 . 1 . . . . . . . . 5269 1 962 . 1 1 86 86 ALA HB1 H 1 1.10 0.03 . 1 . . . . . . . . 5269 1 963 . 1 1 86 86 ALA HB2 H 1 1.10 0.03 . 1 . . . . . . . . 5269 1 964 . 1 1 86 86 ALA HB3 H 1 1.10 0.03 . 1 . . . . . . . . 5269 1 965 . 1 1 86 86 ALA C C 13 176.4 0.50 . 1 . . . . . . . . 5269 1 966 . 1 1 86 86 ALA CA C 13 53.9 0.50 . 1 . . . . . . . . 5269 1 967 . 1 1 86 86 ALA CB C 13 15.0 0.50 . 1 . . . . . . . . 5269 1 968 . 1 1 86 86 ALA N N 15 122.1 0.30 . 1 . . . . . . . . 5269 1 969 . 1 1 87 87 VAL H H 1 6.64 0.03 . 1 . . . . . . . . 5269 1 970 . 1 1 87 87 VAL HA H 1 2.71 0.03 . 1 . . . . . . . . 5269 1 971 . 1 1 87 87 VAL HB H 1 0.21 0.03 . 1 . . . . . . . . 5269 1 972 . 1 1 87 87 VAL HG11 H 1 -1.33 0.03 . 1 . . . . . . . . 5269 1 973 . 1 1 87 87 VAL HG12 H 1 -1.33 0.03 . 1 . . . . . . . . 5269 1 974 . 1 1 87 87 VAL HG13 H 1 -1.33 0.03 . 1 . . . . . . . . 5269 1 975 . 1 1 87 87 VAL HG21 H 1 -0.83 0.03 . 1 . . . . . . . . 5269 1 976 . 1 1 87 87 VAL HG22 H 1 -0.83 0.03 . 1 . . . . . . . . 5269 1 977 . 1 1 87 87 VAL HG23 H 1 -0.83 0.03 . 1 . . . . . . . . 5269 1 978 . 1 1 87 87 VAL C C 13 175.9 0.50 . 1 . . . . . . . . 5269 1 979 . 1 1 87 87 VAL CA C 13 64.5 0.50 . 1 . . . . . . . . 5269 1 980 . 1 1 87 87 VAL CB C 13 27.5 0.50 . 1 . . . . . . . . 5269 1 981 . 1 1 87 87 VAL CG1 C 13 17.2 0.50 . 1 . . . . . . . . 5269 1 982 . 1 1 87 87 VAL CG2 C 13 21.1 0.50 . 1 . . . . . . . . 5269 1 983 . 1 1 87 87 VAL N N 15 115.9 0.30 . 1 . . . . . . . . 5269 1 984 . 1 1 88 88 ALA H H 1 6.98 0.03 . 1 . . . . . . . . 5269 1 985 . 1 1 88 88 ALA HA H 1 3.47 0.03 . 1 . . . . . . . . 5269 1 986 . 1 1 88 88 ALA HB1 H 1 1.11 0.03 . 1 . . . . . . . . 5269 1 987 . 1 1 88 88 ALA HB2 H 1 1.11 0.03 . 1 . . . . . . . . 5269 1 988 . 1 1 88 88 ALA HB3 H 1 1.11 0.03 . 1 . . . . . . . . 5269 1 989 . 1 1 88 88 ALA C C 13 177.2 0.50 . 1 . . . . . . . . 5269 1 990 . 1 1 88 88 ALA CA C 13 53.6 0.50 . 1 . . . . . . . . 5269 1 991 . 1 1 88 88 ALA CB C 13 15.5 0.50 . 1 . . . . . . . . 5269 1 992 . 1 1 88 88 ALA N N 15 118.6 0.30 . 1 . . . . . . . . 5269 1 993 . 1 1 89 89 GLU H H 1 8.44 0.03 . 1 . . . . . . . . 5269 1 994 . 1 1 89 89 GLU HA H 1 3.64 0.03 . 1 . . . . . . . . 5269 1 995 . 1 1 89 89 GLU HB2 H 1 1.95 0.03 . 2 . . . . . . . . 5269 1 996 . 1 1 89 89 GLU HG2 H 1 2.25 0.03 . 2 . . . . . . . . 5269 1 997 . 1 1 89 89 GLU HG3 H 1 2.00 0.03 . 2 . . . . . . . . 5269 1 998 . 1 1 89 89 GLU C C 13 177.8 0.50 . 1 . . . . . . . . 5269 1 999 . 1 1 89 89 GLU CA C 13 57.4 0.50 . 1 . . . . . . . . 5269 1 1000 . 1 1 89 89 GLU CB C 13 27.6 0.50 . 1 . . . . . . . . 5269 1 1001 . 1 1 89 89 GLU CG C 13 33.8 0.50 . 1 . . . . . . . . 5269 1 1002 . 1 1 89 89 GLU N N 15 118.9 0.30 . 1 . . . . . . . . 5269 1 1003 . 1 1 90 90 ASP H H 1 8.21 0.03 . 1 . . . . . . . . 5269 1 1004 . 1 1 90 90 ASP HA H 1 4.36 0.03 . 1 . . . . . . . . 5269 1 1005 . 1 1 90 90 ASP HB2 H 1 3.12 0.03 . 1 . . . . . . . . 5269 1 1006 . 1 1 90 90 ASP HB3 H 1 2.32 0.03 . 1 . . . . . . . . 5269 1 1007 . 1 1 90 90 ASP C C 13 176.5 0.50 . 1 . . . . . . . . 5269 1 1008 . 1 1 90 90 ASP CA C 13 53.9 0.50 . 1 . . . . . . . . 5269 1 1009 . 1 1 90 90 ASP CB C 13 34.7 0.50 . 1 . . . . . . . . 5269 1 1010 . 1 1 90 90 ASP N N 15 119.3 0.30 . 1 . . . . . . . . 5269 1 1011 . 1 1 91 91 LEU H H 1 8.00 0.03 . 1 . . . . . . . . 5269 1 1012 . 1 1 91 91 LEU HA H 1 3.40 0.03 . 1 . . . . . . . . 5269 1 1013 . 1 1 91 91 LEU HB2 H 1 0.68 0.03 . 1 . . . . . . . . 5269 1 1014 . 1 1 91 91 LEU HB3 H 1 1.82 0.03 . 1 . . . . . . . . 5269 1 1015 . 1 1 91 91 LEU HG H 1 1.05 0.03 . 1 . . . . . . . . 5269 1 1016 . 1 1 91 91 LEU HD11 H 1 0.35 0.03 . 1 . . . . . . . . 5269 1 1017 . 1 1 91 91 LEU HD12 H 1 0.35 0.03 . 1 . . . . . . . . 5269 1 1018 . 1 1 91 91 LEU HD13 H 1 0.35 0.03 . 1 . . . . . . . . 5269 1 1019 . 1 1 91 91 LEU HD21 H 1 0.57 0.03 . 1 . . . . . . . . 5269 1 1020 . 1 1 91 91 LEU HD22 H 1 0.57 0.03 . 1 . . . . . . . . 5269 1 1021 . 1 1 91 91 LEU HD23 H 1 0.57 0.03 . 1 . . . . . . . . 5269 1 1022 . 1 1 91 91 LEU C C 13 176.3 0.50 . 1 . . . . . . . . 5269 1 1023 . 1 1 91 91 LEU CA C 13 56.4 0.50 . 1 . . . . . . . . 5269 1 1024 . 1 1 91 91 LEU CB C 13 37.3 0.50 . 1 . . . . . . . . 5269 1 1025 . 1 1 91 91 LEU CG C 13 25.5 0.50 . 1 . . . . . . . . 5269 1 1026 . 1 1 91 91 LEU CD1 C 13 20.3 0.50 . 1 . . . . . . . . 5269 1 1027 . 1 1 91 91 LEU CD2 C 13 24.5 0.50 . 1 . . . . . . . . 5269 1 1028 . 1 1 91 91 LEU N N 15 124.9 0.30 . 1 . . . . . . . . 5269 1 1029 . 1 1 92 92 LEU H H 1 8.23 0.03 . 1 . . . . . . . . 5269 1 1030 . 1 1 92 92 LEU HA H 1 3.67 0.03 . 1 . . . . . . . . 5269 1 1031 . 1 1 92 92 LEU HB2 H 1 1.80 0.03 . 1 . . . . . . . . 5269 1 1032 . 1 1 92 92 LEU HB3 H 1 1.32 0.03 . 1 . . . . . . . . 5269 1 1033 . 1 1 92 92 LEU HG H 1 1.76 0.03 . 1 . . . . . . . . 5269 1 1034 . 1 1 92 92 LEU HD11 H 1 0.74 0.03 . 2 . . . . . . . . 5269 1 1035 . 1 1 92 92 LEU HD12 H 1 0.74 0.03 . 2 . . . . . . . . 5269 1 1036 . 1 1 92 92 LEU HD13 H 1 0.74 0.03 . 2 . . . . . . . . 5269 1 1037 . 1 1 92 92 LEU HD21 H 1 0.60 0.03 . 2 . . . . . . . . 5269 1 1038 . 1 1 92 92 LEU HD22 H 1 0.60 0.03 . 2 . . . . . . . . 5269 1 1039 . 1 1 92 92 LEU HD23 H 1 0.60 0.03 . 2 . . . . . . . . 5269 1 1040 . 1 1 92 92 LEU C C 13 177.8 0.50 . 1 . . . . . . . . 5269 1 1041 . 1 1 92 92 LEU CA C 13 56.8 0.50 . 1 . . . . . . . . 5269 1 1042 . 1 1 92 92 LEU CB C 13 38.1 0.50 . 1 . . . . . . . . 5269 1 1043 . 1 1 92 92 LEU CG C 13 24.3 0.50 . 1 . . . . . . . . 5269 1 1044 . 1 1 92 92 LEU CD1 C 13 22.7 0.50 . 2 . . . . . . . . 5269 1 1045 . 1 1 92 92 LEU CD2 C 13 22.2 0.50 . 2 . . . . . . . . 5269 1 1046 . 1 1 92 92 LEU N N 15 120.1 0.30 . 1 . . . . . . . . 5269 1 1047 . 1 1 93 93 ALA H H 1 8.60 0.03 . 1 . . . . . . . . 5269 1 1048 . 1 1 93 93 ALA HA H 1 4.03 0.03 . 1 . . . . . . . . 5269 1 1049 . 1 1 93 93 ALA HB1 H 1 1.43 0.03 . 1 . . . . . . . . 5269 1 1050 . 1 1 93 93 ALA HB2 H 1 1.43 0.03 . 1 . . . . . . . . 5269 1 1051 . 1 1 93 93 ALA HB3 H 1 1.43 0.03 . 1 . . . . . . . . 5269 1 1052 . 1 1 93 93 ALA C C 13 179.2 0.50 . 1 . . . . . . . . 5269 1 1053 . 1 1 93 93 ALA CA C 13 53.2 0.50 . 1 . . . . . . . . 5269 1 1054 . 1 1 93 93 ALA CB C 13 16.2 0.50 . 1 . . . . . . . . 5269 1 1055 . 1 1 93 93 ALA N N 15 120.4 0.30 . 1 . . . . . . . . 5269 1 1056 . 1 1 94 94 THR H H 1 7.51 0.03 . 1 . . . . . . . . 5269 1 1057 . 1 1 94 94 THR HA H 1 3.92 0.03 . 1 . . . . . . . . 5269 1 1058 . 1 1 94 94 THR HB H 1 4.56 0.03 . 1 . . . . . . . . 5269 1 1059 . 1 1 94 94 THR HG21 H 1 1.35 0.03 . 1 . . . . . . . . 5269 1 1060 . 1 1 94 94 THR HG22 H 1 1.35 0.03 . 1 . . . . . . . . 5269 1 1061 . 1 1 94 94 THR HG23 H 1 1.35 0.03 . 1 . . . . . . . . 5269 1 1062 . 1 1 94 94 THR C C 13 174.4 0.50 . 1 . . . . . . . . 5269 1 1063 . 1 1 94 94 THR CA C 13 65.6 0.50 . 1 . . . . . . . . 5269 1 1064 . 1 1 94 94 THR CB C 13 67.0 0.50 . 1 . . . . . . . . 5269 1 1065 . 1 1 94 94 THR CG2 C 13 18.8 0.50 . 1 . . . . . . . . 5269 1 1066 . 1 1 94 94 THR N N 15 116.4 0.30 . 1 . . . . . . . . 5269 1 1067 . 1 1 95 95 LEU H H 1 8.01 0.03 . 1 . . . . . . . . 5269 1 1068 . 1 1 95 95 LEU HA H 1 4.00 0.03 . 1 . . . . . . . . 5269 1 1069 . 1 1 95 95 LEU HB2 H 1 1.90 0.03 . 1 . . . . . . . . 5269 1 1070 . 1 1 95 95 LEU HB3 H 1 1.13 0.03 . 1 . . . . . . . . 5269 1 1071 . 1 1 95 95 LEU HG H 1 2.02 0.03 . 1 . . . . . . . . 5269 1 1072 . 1 1 95 95 LEU HD11 H 1 0.79 0.03 . 1 . . . . . . . . 5269 1 1073 . 1 1 95 95 LEU HD12 H 1 0.79 0.03 . 1 . . . . . . . . 5269 1 1074 . 1 1 95 95 LEU HD13 H 1 0.79 0.03 . 1 . . . . . . . . 5269 1 1075 . 1 1 95 95 LEU HD21 H 1 0.88 0.03 . 1 . . . . . . . . 5269 1 1076 . 1 1 95 95 LEU HD22 H 1 0.88 0.03 . 1 . . . . . . . . 5269 1 1077 . 1 1 95 95 LEU HD23 H 1 0.88 0.03 . 1 . . . . . . . . 5269 1 1078 . 1 1 95 95 LEU C C 13 177.3 0.50 . 1 . . . . . . . . 5269 1 1079 . 1 1 95 95 LEU CA C 13 55.9 0.50 . 1 . . . . . . . . 5269 1 1080 . 1 1 95 95 LEU CB C 13 38.6 0.50 . 1 . . . . . . . . 5269 1 1081 . 1 1 95 95 LEU CG C 13 23.9 0.50 . 1 . . . . . . . . 5269 1 1082 . 1 1 95 95 LEU CD1 C 13 25.0 0.50 . 1 . . . . . . . . 5269 1 1083 . 1 1 95 95 LEU CD2 C 13 19.3 0.50 . 1 . . . . . . . . 5269 1 1084 . 1 1 95 95 LEU N N 15 119.1 0.30 . 1 . . . . . . . . 5269 1 1085 . 1 1 96 96 LYS H H 1 8.17 0.03 . 1 . . . . . . . . 5269 1 1086 . 1 1 96 96 LYS HA H 1 3.97 0.03 . 1 . . . . . . . . 5269 1 1087 . 1 1 96 96 LYS HB2 H 1 1.88 0.03 . 2 . . . . . . . . 5269 1 1088 . 1 1 96 96 LYS HB3 H 1 1.80 0.03 . 2 . . . . . . . . 5269 1 1089 . 1 1 96 96 LYS HG2 H 1 1.47 0.03 . 2 . . . . . . . . 5269 1 1090 . 1 1 96 96 LYS HG3 H 1 1.39 0.03 . 2 . . . . . . . . 5269 1 1091 . 1 1 96 96 LYS HD2 H 1 1.62 0.03 . 2 . . . . . . . . 5269 1 1092 . 1 1 96 96 LYS HE2 H 1 2.89 0.03 . 2 . . . . . . . . 5269 1 1093 . 1 1 96 96 LYS C C 13 179.2 0.50 . 1 . . . . . . . . 5269 1 1094 . 1 1 96 96 LYS CA C 13 57.8 0.50 . 1 . . . . . . . . 5269 1 1095 . 1 1 96 96 LYS CB C 13 30.2 0.50 . 1 . . . . . . . . 5269 1 1096 . 1 1 96 96 LYS CG C 13 22.6 0.50 . 1 . . . . . . . . 5269 1 1097 . 1 1 96 96 LYS CE C 13 39.5 0.50 . 1 . . . . . . . . 5269 1 1098 . 1 1 96 96 LYS N N 15 119.3 0.30 . 1 . . . . . . . . 5269 1 1099 . 1 1 97 97 GLU H H 1 7.95 0.03 . 1 . . . . . . . . 5269 1 1100 . 1 1 97 97 GLU HA H 1 4.04 0.03 . 1 . . . . . . . . 5269 1 1101 . 1 1 97 97 GLU HB2 H 1 2.20 0.03 . 2 . . . . . . . . 5269 1 1102 . 1 1 97 97 GLU HG2 H 1 2.30 0.03 . 2 . . . . . . . . 5269 1 1103 . 1 1 97 97 GLU C C 13 176.8 0.50 . 1 . . . . . . . . 5269 1 1104 . 1 1 97 97 GLU CA C 13 57.3 0.50 . 1 . . . . . . . . 5269 1 1105 . 1 1 97 97 GLU CB C 13 27.4 0.50 . 1 . . . . . . . . 5269 1 1106 . 1 1 97 97 GLU CG C 13 34.9 0.50 . 1 . . . . . . . . 5269 1 1107 . 1 1 97 97 GLU N N 15 121.4 0.30 . 1 . . . . . . . . 5269 1 1108 . 1 1 98 98 MET H H 1 7.74 0.03 . 1 . . . . . . . . 5269 1 1109 . 1 1 98 98 MET HA H 1 4.27 0.03 . 1 . . . . . . . . 5269 1 1110 . 1 1 98 98 MET HB2 H 1 2.14 0.03 . 1 . . . . . . . . 5269 1 1111 . 1 1 98 98 MET HB3 H 1 2.40 0.03 . 1 . . . . . . . . 5269 1 1112 . 1 1 98 98 MET HG2 H 1 2.68 0.03 . 2 . . . . . . . . 5269 1 1113 . 1 1 98 98 MET HG3 H 1 2.60 0.03 . 2 . . . . . . . . 5269 1 1114 . 1 1 98 98 MET HE1 H 1 2.10 0.03 . 1 . . . . . . . . 5269 1 1115 . 1 1 98 98 MET HE2 H 1 2.10 0.03 . 1 . . . . . . . . 5269 1 1116 . 1 1 98 98 MET HE3 H 1 2.10 0.03 . 1 . . . . . . . . 5269 1 1117 . 1 1 98 98 MET C C 13 175.0 0.50 . 1 . . . . . . . . 5269 1 1118 . 1 1 98 98 MET CA C 13 54.9 0.50 . 1 . . . . . . . . 5269 1 1119 . 1 1 98 98 MET CB C 13 32.5 0.50 . 1 . . . . . . . . 5269 1 1120 . 1 1 98 98 MET CG C 13 30.2 0.50 . 1 . . . . . . . . 5269 1 1121 . 1 1 98 98 MET CE C 13 14.3 0.50 . 1 . . . . . . . . 5269 1 1122 . 1 1 98 98 MET N N 15 115.8 0.30 . 1 . . . . . . . . 5269 1 1123 . 1 1 99 99 GLY H H 1 7.86 0.03 . 1 . . . . . . . . 5269 1 1124 . 1 1 99 99 GLY HA2 H 1 3.79 0.03 . 2 . . . . . . . . 5269 1 1125 . 1 1 99 99 GLY HA3 H 1 3.98 0.03 . 2 . . . . . . . . 5269 1 1126 . 1 1 99 99 GLY C C 13 173.3 0.50 . 1 . . . . . . . . 5269 1 1127 . 1 1 99 99 GLY CA C 13 44.0 0.50 . 1 . . . . . . . . 5269 1 1128 . 1 1 99 99 GLY N N 15 107.3 0.30 . 1 . . . . . . . . 5269 1 1129 . 1 1 100 100 VAL H H 1 7.45 0.03 . 1 . . . . . . . . 5269 1 1130 . 1 1 100 100 VAL HA H 1 4.12 0.03 . 1 . . . . . . . . 5269 1 1131 . 1 1 100 100 VAL HB H 1 1.77 0.03 . 1 . . . . . . . . 5269 1 1132 . 1 1 100 100 VAL HG11 H 1 1.01 0.03 . 1 . . . . . . . . 5269 1 1133 . 1 1 100 100 VAL HG12 H 1 1.01 0.03 . 1 . . . . . . . . 5269 1 1134 . 1 1 100 100 VAL HG13 H 1 1.01 0.03 . 1 . . . . . . . . 5269 1 1135 . 1 1 100 100 VAL HG21 H 1 1.01 0.03 . 1 . . . . . . . . 5269 1 1136 . 1 1 100 100 VAL HG22 H 1 1.01 0.03 . 1 . . . . . . . . 5269 1 1137 . 1 1 100 100 VAL HG23 H 1 1.01 0.03 . 1 . . . . . . . . 5269 1 1138 . 1 1 100 100 VAL C C 13 171.7 0.50 . 1 . . . . . . . . 5269 1 1139 . 1 1 100 100 VAL CA C 13 59.2 0.50 . 1 . . . . . . . . 5269 1 1140 . 1 1 100 100 VAL CB C 13 29.2 0.50 . 1 . . . . . . . . 5269 1 1141 . 1 1 100 100 VAL CG1 C 13 19.5 0.50 . 2 . . . . . . . . 5269 1 1142 . 1 1 100 100 VAL CG2 C 13 20.2 0.50 . 2 . . . . . . . . 5269 1 1143 . 1 1 100 100 VAL N N 15 121.3 0.30 . 1 . . . . . . . . 5269 1 1144 . 1 1 101 101 PRO HA H 1 4.36 0.03 . 1 . . . . . . . . 5269 1 1145 . 1 1 101 101 PRO HB2 H 1 2.03 0.03 . 1 . . . . . . . . 5269 1 1146 . 1 1 101 101 PRO HB3 H 1 2.45 0.03 . 1 . . . . . . . . 5269 1 1147 . 1 1 101 101 PRO HG2 H 1 2.09 0.03 . 2 . . . . . . . . 5269 1 1148 . 1 1 101 101 PRO HD2 H 1 3.59 0.03 . 1 . . . . . . . . 5269 1 1149 . 1 1 101 101 PRO HD3 H 1 3.96 0.03 . 1 . . . . . . . . 5269 1 1150 . 1 1 101 101 PRO C C 13 176.4 0.50 . 1 . . . . . . . . 5269 1 1151 . 1 1 101 101 PRO CA C 13 61.6 0.50 . 1 . . . . . . . . 5269 1 1152 . 1 1 101 101 PRO CB C 13 31.0 0.50 . 1 . . . . . . . . 5269 1 1153 . 1 1 101 101 PRO CG C 13 25.6 0.50 . 1 . . . . . . . . 5269 1 1154 . 1 1 101 101 PRO CD C 13 48.9 0.50 . 1 . . . . . . . . 5269 1 1155 . 1 1 102 102 GLU H H 1 8.81 0.03 . 1 . . . . . . . . 5269 1 1156 . 1 1 102 102 GLU HA H 1 3.73 0.03 . 1 . . . . . . . . 5269 1 1157 . 1 1 102 102 GLU HB2 H 1 2.02 0.03 . 2 . . . . . . . . 5269 1 1158 . 1 1 102 102 GLU HG2 H 1 2.28 0.03 . 2 . . . . . . . . 5269 1 1159 . 1 1 102 102 GLU C C 13 176.7 0.50 . 1 . . . . . . . . 5269 1 1160 . 1 1 102 102 GLU CA C 13 58.1 0.50 . 1 . . . . . . . . 5269 1 1161 . 1 1 102 102 GLU CB C 13 27.7 0.50 . 1 . . . . . . . . 5269 1 1162 . 1 1 102 102 GLU CG C 13 34.7 0.50 . 1 . . . . . . . . 5269 1 1163 . 1 1 102 102 GLU N N 15 121.8 0.30 . 1 . . . . . . . . 5269 1 1164 . 1 1 103 103 ASP H H 1 8.92 0.03 . 1 . . . . . . . . 5269 1 1165 . 1 1 103 103 ASP HA H 1 4.25 0.03 . 1 . . . . . . . . 5269 1 1166 . 1 1 103 103 ASP HB2 H 1 2.58 0.03 . 2 . . . . . . . . 5269 1 1167 . 1 1 103 103 ASP HB3 H 1 2.47 0.03 . 2 . . . . . . . . 5269 1 1168 . 1 1 103 103 ASP C C 13 176.8 0.50 . 1 . . . . . . . . 5269 1 1169 . 1 1 103 103 ASP CA C 13 54.6 0.50 . 1 . . . . . . . . 5269 1 1170 . 1 1 103 103 ASP CB C 13 36.6 0.50 . 1 . . . . . . . . 5269 1 1171 . 1 1 103 103 ASP N N 15 117.4 0.30 . 1 . . . . . . . . 5269 1 1172 . 1 1 104 104 LEU H H 1 7.22 0.03 . 1 . . . . . . . . 5269 1 1173 . 1 1 104 104 LEU HA H 1 4.18 0.03 . 1 . . . . . . . . 5269 1 1174 . 1 1 104 104 LEU HB2 H 1 1.60 0.03 . 2 . . . . . . . . 5269 1 1175 . 1 1 104 104 LEU HB3 H 1 1.54 0.03 . 2 . . . . . . . . 5269 1 1176 . 1 1 104 104 LEU HG H 1 1.51 0.03 . 1 . . . . . . . . 5269 1 1177 . 1 1 104 104 LEU HD11 H 1 0.85 0.03 . 1 . . . . . . . . 5269 1 1178 . 1 1 104 104 LEU HD12 H 1 0.85 0.03 . 1 . . . . . . . . 5269 1 1179 . 1 1 104 104 LEU HD13 H 1 0.85 0.03 . 1 . . . . . . . . 5269 1 1180 . 1 1 104 104 LEU HD21 H 1 0.79 0.03 . 1 . . . . . . . . 5269 1 1181 . 1 1 104 104 LEU HD22 H 1 0.79 0.03 . 1 . . . . . . . . 5269 1 1182 . 1 1 104 104 LEU HD23 H 1 0.79 0.03 . 1 . . . . . . . . 5269 1 1183 . 1 1 104 104 LEU C C 13 177.1 0.50 . 1 . . . . . . . . 5269 1 1184 . 1 1 104 104 LEU CA C 13 55.3 0.50 . 1 . . . . . . . . 5269 1 1185 . 1 1 104 104 LEU CB C 13 39.1 0.50 . 1 . . . . . . . . 5269 1 1186 . 1 1 104 104 LEU CG C 13 25.2 0.50 . 1 . . . . . . . . 5269 1 1187 . 1 1 104 104 LEU CD1 C 13 22.9 0.50 . 1 . . . . . . . . 5269 1 1188 . 1 1 104 104 LEU CD2 C 13 22.5 0.50 . 1 . . . . . . . . 5269 1 1189 . 1 1 104 104 LEU N N 15 122.1 0.30 . 1 . . . . . . . . 5269 1 1190 . 1 1 105 105 ILE H H 1 7.72 0.03 . 1 . . . . . . . . 5269 1 1191 . 1 1 105 105 ILE HA H 1 3.15 0.03 . 1 . . . . . . . . 5269 1 1192 . 1 1 105 105 ILE HB H 1 1.82 0.03 . 1 . . . . . . . . 5269 1 1193 . 1 1 105 105 ILE HG12 H 1 0.59 0.03 . 1 . . . . . . . . 5269 1 1194 . 1 1 105 105 ILE HG13 H 1 1.62 0.03 . 1 . . . . . . . . 5269 1 1195 . 1 1 105 105 ILE HG21 H 1 0.82 0.03 . 1 . . . . . . . . 5269 1 1196 . 1 1 105 105 ILE HG22 H 1 0.82 0.03 . 1 . . . . . . . . 5269 1 1197 . 1 1 105 105 ILE HG23 H 1 0.82 0.03 . 1 . . . . . . . . 5269 1 1198 . 1 1 105 105 ILE HD11 H 1 0.66 0.03 . 1 . . . . . . . . 5269 1 1199 . 1 1 105 105 ILE HD12 H 1 0.66 0.03 . 1 . . . . . . . . 5269 1 1200 . 1 1 105 105 ILE HD13 H 1 0.66 0.03 . 1 . . . . . . . . 5269 1 1201 . 1 1 105 105 ILE C C 13 175.7 0.50 . 1 . . . . . . . . 5269 1 1202 . 1 1 105 105 ILE CA C 13 64.5 0.50 . 1 . . . . . . . . 5269 1 1203 . 1 1 105 105 ILE CB C 13 34.7 0.50 . 1 . . . . . . . . 5269 1 1204 . 1 1 105 105 ILE CG1 C 13 26.9 0.50 . 1 . . . . . . . . 5269 1 1205 . 1 1 105 105 ILE CG2 C 13 16.0 0.50 . 1 . . . . . . . . 5269 1 1206 . 1 1 105 105 ILE CD1 C 13 11.6 0.50 . 1 . . . . . . . . 5269 1 1207 . 1 1 105 105 ILE N N 15 119.1 0.30 . 1 . . . . . . . . 5269 1 1208 . 1 1 106 106 ALA H H 1 7.85 0.03 . 1 . . . . . . . . 5269 1 1209 . 1 1 106 106 ALA HA H 1 3.98 0.03 . 1 . . . . . . . . 5269 1 1210 . 1 1 106 106 ALA HB1 H 1 1.35 0.03 . 1 . . . . . . . . 5269 1 1211 . 1 1 106 106 ALA HB2 H 1 1.35 0.03 . 1 . . . . . . . . 5269 1 1212 . 1 1 106 106 ALA HB3 H 1 1.35 0.03 . 1 . . . . . . . . 5269 1 1213 . 1 1 106 106 ALA C C 13 179.3 0.50 . 1 . . . . . . . . 5269 1 1214 . 1 1 106 106 ALA CA C 13 53.2 0.50 . 1 . . . . . . . . 5269 1 1215 . 1 1 106 106 ALA CB C 13 15.6 0.50 . 1 . . . . . . . . 5269 1 1216 . 1 1 106 106 ALA N N 15 118.6 0.30 . 1 . . . . . . . . 5269 1 1217 . 1 1 107 107 GLU H H 1 7.31 0.03 . 1 . . . . . . . . 5269 1 1218 . 1 1 107 107 GLU HA H 1 3.96 0.03 . 1 . . . . . . . . 5269 1 1219 . 1 1 107 107 GLU HB2 H 1 2.03 0.03 . 2 . . . . . . . . 5269 1 1220 . 1 1 107 107 GLU HG2 H 1 2.38 0.03 . 2 . . . . . . . . 5269 1 1221 . 1 1 107 107 GLU HG3 H 1 2.10 0.03 . 2 . . . . . . . . 5269 1 1222 . 1 1 107 107 GLU C C 13 177.7 0.50 . 1 . . . . . . . . 5269 1 1223 . 1 1 107 107 GLU CA C 13 57.8 0.50 . 1 . . . . . . . . 5269 1 1224 . 1 1 107 107 GLU CB C 13 27.5 0.50 . 1 . . . . . . . . 5269 1 1225 . 1 1 107 107 GLU CG C 13 34.0 0.50 . 1 . . . . . . . . 5269 1 1226 . 1 1 107 107 GLU N N 15 119.0 0.30 . 1 . . . . . . . . 5269 1 1227 . 1 1 108 108 VAL H H 1 7.85 0.03 . 1 . . . . . . . . 5269 1 1228 . 1 1 108 108 VAL HA H 1 3.50 0.03 . 1 . . . . . . . . 5269 1 1229 . 1 1 108 108 VAL HB H 1 1.79 0.03 . 1 . . . . . . . . 5269 1 1230 . 1 1 108 108 VAL HG11 H 1 0.44 0.03 . 1 . . . . . . . . 5269 1 1231 . 1 1 108 108 VAL HG12 H 1 0.44 0.03 . 1 . . . . . . . . 5269 1 1232 . 1 1 108 108 VAL HG13 H 1 0.44 0.03 . 1 . . . . . . . . 5269 1 1233 . 1 1 108 108 VAL HG21 H 1 0.24 0.03 . 1 . . . . . . . . 5269 1 1234 . 1 1 108 108 VAL HG22 H 1 0.24 0.03 . 1 . . . . . . . . 5269 1 1235 . 1 1 108 108 VAL HG23 H 1 0.24 0.03 . 1 . . . . . . . . 5269 1 1236 . 1 1 108 108 VAL C C 13 176.7 0.50 . 1 . . . . . . . . 5269 1 1237 . 1 1 108 108 VAL CA C 13 63.4 0.50 . 1 . . . . . . . . 5269 1 1238 . 1 1 108 108 VAL CB C 13 28.9 0.50 . 1 . . . . . . . . 5269 1 1239 . 1 1 108 108 VAL CG1 C 13 19.3 0.50 . 1 . . . . . . . . 5269 1 1240 . 1 1 108 108 VAL CG2 C 13 19.8 0.50 . 1 . . . . . . . . 5269 1 1241 . 1 1 108 108 VAL N N 15 120.7 0.30 . 1 . . . . . . . . 5269 1 1242 . 1 1 109 109 ALA H H 1 8.75 0.03 . 1 . . . . . . . . 5269 1 1243 . 1 1 109 109 ALA HA H 1 3.72 0.03 . 1 . . . . . . . . 5269 1 1244 . 1 1 109 109 ALA HB1 H 1 1.36 0.03 . 1 . . . . . . . . 5269 1 1245 . 1 1 109 109 ALA HB2 H 1 1.36 0.03 . 1 . . . . . . . . 5269 1 1246 . 1 1 109 109 ALA HB3 H 1 1.36 0.03 . 1 . . . . . . . . 5269 1 1247 . 1 1 109 109 ALA C C 13 179.0 0.50 . 1 . . . . . . . . 5269 1 1248 . 1 1 109 109 ALA CA C 13 53.4 0.50 . 1 . . . . . . . . 5269 1 1249 . 1 1 109 109 ALA CB C 13 16.4 0.50 . 1 . . . . . . . . 5269 1 1250 . 1 1 109 109 ALA N N 15 121.3 0.30 . 1 . . . . . . . . 5269 1 1251 . 1 1 110 110 ALA H H 1 7.35 0.03 . 1 . . . . . . . . 5269 1 1252 . 1 1 110 110 ALA HA H 1 4.04 0.03 . 1 . . . . . . . . 5269 1 1253 . 1 1 110 110 ALA HB1 H 1 1.44 0.03 . 1 . . . . . . . . 5269 1 1254 . 1 1 110 110 ALA HB2 H 1 1.44 0.03 . 1 . . . . . . . . 5269 1 1255 . 1 1 110 110 ALA HB3 H 1 1.44 0.03 . 1 . . . . . . . . 5269 1 1256 . 1 1 110 110 ALA C C 13 178.4 0.50 . 1 . . . . . . . . 5269 1 1257 . 1 1 110 110 ALA CA C 13 52.5 0.50 . 1 . . . . . . . . 5269 1 1258 . 1 1 110 110 ALA CB C 13 16.3 0.50 . 1 . . . . . . . . 5269 1 1259 . 1 1 110 110 ALA N N 15 118.4 0.30 . 1 . . . . . . . . 5269 1 1260 . 1 1 111 111 VAL H H 1 7.37 0.03 . 1 . . . . . . . . 5269 1 1261 . 1 1 111 111 VAL HA H 1 3.64 0.03 . 1 . . . . . . . . 5269 1 1262 . 1 1 111 111 VAL HB H 1 2.15 0.03 . 1 . . . . . . . . 5269 1 1263 . 1 1 111 111 VAL HG11 H 1 0.44 0.03 . 1 . . . . . . . . 5269 1 1264 . 1 1 111 111 VAL HG12 H 1 0.44 0.03 . 1 . . . . . . . . 5269 1 1265 . 1 1 111 111 VAL HG13 H 1 0.44 0.03 . 1 . . . . . . . . 5269 1 1266 . 1 1 111 111 VAL HG21 H 1 0.84 0.03 . 1 . . . . . . . . 5269 1 1267 . 1 1 111 111 VAL HG22 H 1 0.84 0.03 . 1 . . . . . . . . 5269 1 1268 . 1 1 111 111 VAL HG23 H 1 0.84 0.03 . 1 . . . . . . . . 5269 1 1269 . 1 1 111 111 VAL C C 13 176.8 0.50 . 1 . . . . . . . . 5269 1 1270 . 1 1 111 111 VAL CA C 13 63.9 0.50 . 1 . . . . . . . . 5269 1 1271 . 1 1 111 111 VAL CB C 13 29.6 0.50 . 1 . . . . . . . . 5269 1 1272 . 1 1 111 111 VAL CG1 C 13 19.8 0.50 . 1 . . . . . . . . 5269 1 1273 . 1 1 111 111 VAL CG2 C 13 20.1 0.50 . 1 . . . . . . . . 5269 1 1274 . 1 1 111 111 VAL N N 15 118.7 0.30 . 1 . . . . . . . . 5269 1 1275 . 1 1 112 112 ALA H H 1 8.77 0.03 . 1 . . . . . . . . 5269 1 1276 . 1 1 112 112 ALA HA H 1 3.74 0.03 . 1 . . . . . . . . 5269 1 1277 . 1 1 112 112 ALA HB1 H 1 1.10 0.03 . 1 . . . . . . . . 5269 1 1278 . 1 1 112 112 ALA HB2 H 1 1.10 0.03 . 1 . . . . . . . . 5269 1 1279 . 1 1 112 112 ALA HB3 H 1 1.10 0.03 . 1 . . . . . . . . 5269 1 1280 . 1 1 112 112 ALA C C 13 176.9 0.50 . 1 . . . . . . . . 5269 1 1281 . 1 1 112 112 ALA CA C 13 52.9 0.50 . 1 . . . . . . . . 5269 1 1282 . 1 1 112 112 ALA CB C 13 15.5 0.50 . 1 . . . . . . . . 5269 1 1283 . 1 1 112 112 ALA N N 15 119.3 0.30 . 1 . . . . . . . . 5269 1 1284 . 1 1 113 113 GLY H H 1 7.53 0.03 . 1 . . . . . . . . 5269 1 1285 . 1 1 113 113 GLY HA2 H 1 4.26 0.03 . 2 . . . . . . . . 5269 1 1286 . 1 1 113 113 GLY HA3 H 1 3.54 0.03 . 2 . . . . . . . . 5269 1 1287 . 1 1 113 113 GLY C C 13 172.4 0.50 . 1 . . . . . . . . 5269 1 1288 . 1 1 113 113 GLY CA C 13 42.7 0.50 . 1 . . . . . . . . 5269 1 1289 . 1 1 113 113 GLY N N 15 99.3 0.30 . 1 . . . . . . . . 5269 1 1290 . 1 1 114 114 ALA H H 1 7.18 0.03 . 1 . . . . . . . . 5269 1 1291 . 1 1 114 114 ALA HA H 1 4.40 0.03 . 1 . . . . . . . . 5269 1 1292 . 1 1 114 114 ALA HB1 H 1 1.36 0.03 . 1 . . . . . . . . 5269 1 1293 . 1 1 114 114 ALA HB2 H 1 1.36 0.03 . 1 . . . . . . . . 5269 1 1294 . 1 1 114 114 ALA HB3 H 1 1.36 0.03 . 1 . . . . . . . . 5269 1 1295 . 1 1 114 114 ALA C C 13 176.1 0.50 . 1 . . . . . . . . 5269 1 1296 . 1 1 114 114 ALA CA C 13 49.2 0.50 . 1 . . . . . . . . 5269 1 1297 . 1 1 114 114 ALA CB C 13 15.0 0.50 . 1 . . . . . . . . 5269 1 1298 . 1 1 114 114 ALA N N 15 125.3 0.30 . 1 . . . . . . . . 5269 1 1299 . 1 1 115 115 PRO HA H 1 4.08 0.03 . 1 . . . . . . . . 5269 1 1300 . 1 1 115 115 PRO HB2 H 1 1.93 0.03 . 1 . . . . . . . . 5269 1 1301 . 1 1 115 115 PRO HB3 H 1 2.34 0.03 . 1 . . . . . . . . 5269 1 1302 . 1 1 115 115 PRO HG2 H 1 2.09 0.03 . 2 . . . . . . . . 5269 1 1303 . 1 1 115 115 PRO HG3 H 1 2.03 0.03 . 2 . . . . . . . . 5269 1 1304 . 1 1 115 115 PRO HD2 H 1 3.78 0.03 . 2 . . . . . . . . 5269 1 1305 . 1 1 115 115 PRO HD3 H 1 3.97 0.03 . 2 . . . . . . . . 5269 1 1306 . 1 1 115 115 PRO CA C 13 63.9 0.50 . 1 . . . . . . . . 5269 1 1307 . 1 1 115 115 PRO CB C 13 30.2 0.50 . 1 . . . . . . . . 5269 1 1308 . 1 1 115 115 PRO CG C 13 25.1 0.50 . 1 . . . . . . . . 5269 1 1309 . 1 1 115 115 PRO CD C 13 49.2 0.50 . 1 . . . . . . . . 5269 1 1310 . 1 1 116 116 ALA H H 1 8.51 0.03 . 1 . . . . . . . . 5269 1 1311 . 1 1 116 116 ALA HA H 1 4.08 0.03 . 1 . . . . . . . . 5269 1 1312 . 1 1 116 116 ALA HB1 H 1 1.37 0.03 . 1 . . . . . . . . 5269 1 1313 . 1 1 116 116 ALA HB2 H 1 1.37 0.03 . 1 . . . . . . . . 5269 1 1314 . 1 1 116 116 ALA HB3 H 1 1.37 0.03 . 1 . . . . . . . . 5269 1 1315 . 1 1 116 116 ALA C C 13 177.8 0.50 . 1 . . . . . . . . 5269 1 1316 . 1 1 116 116 ALA CA C 13 53.8 0.50 . 1 . . . . . . . . 5269 1 1317 . 1 1 116 116 ALA CB C 13 16.2 0.50 . 1 . . . . . . . . 5269 1 1318 . 1 1 116 116 ALA N N 15 119.1 0.30 . 1 . . . . . . . . 5269 1 1319 . 1 1 117 117 HIS H H 1 7.38 0.03 . 1 . . . . . . . . 5269 1 1320 . 1 1 117 117 HIS HA H 1 5.04 0.03 . 1 . . . . . . . . 5269 1 1321 . 1 1 117 117 HIS HB2 H 1 3.40 0.03 . 2 . . . . . . . . 5269 1 1322 . 1 1 117 117 HIS HD2 H 1 6.79 0.03 . 1 . . . . . . . . 5269 1 1323 . 1 1 117 117 HIS HE1 H 1 7.78 0.03 . 1 . . . . . . . . 5269 1 1324 . 1 1 117 117 HIS C C 13 176.1 0.50 . 1 . . . . . . . . 5269 1 1325 . 1 1 117 117 HIS CA C 13 56.0 0.50 . 1 . . . . . . . . 5269 1 1326 . 1 1 117 117 HIS CB C 13 28.6 0.50 . 1 . . . . . . . . 5269 1 1327 . 1 1 117 117 HIS N N 15 115.4 0.30 . 1 . . . . . . . . 5269 1 1328 . 1 1 118 118 LYS H H 1 7.33 0.03 . 1 . . . . . . . . 5269 1 1329 . 1 1 118 118 LYS HA H 1 3.51 0.03 . 1 . . . . . . . . 5269 1 1330 . 1 1 118 118 LYS HB2 H 1 1.43 0.03 . 1 . . . . . . . . 5269 1 1331 . 1 1 118 118 LYS HB3 H 1 1.05 0.03 . 1 . . . . . . . . 5269 1 1332 . 1 1 118 118 LYS HG2 H 1 0.47 0.03 . 2 . . . . . . . . 5269 1 1333 . 1 1 118 118 LYS HG3 H 1 0.03 0.03 . 2 . . . . . . . . 5269 1 1334 . 1 1 118 118 LYS HD2 H 1 1.15 0.03 . 2 . . . . . . . . 5269 1 1335 . 1 1 118 118 LYS HD3 H 1 1.29 0.03 . 2 . . . . . . . . 5269 1 1336 . 1 1 118 118 LYS HE2 H 1 2.62 0.03 . 2 . . . . . . . . 5269 1 1337 . 1 1 118 118 LYS HE3 H 1 2.41 0.03 . 2 . . . . . . . . 5269 1 1338 . 1 1 118 118 LYS C C 13 175.9 0.50 . 1 . . . . . . . . 5269 1 1339 . 1 1 118 118 LYS CA C 13 57.3 0.50 . 1 . . . . . . . . 5269 1 1340 . 1 1 118 118 LYS CB C 13 30.8 0.50 . 1 . . . . . . . . 5269 1 1341 . 1 1 118 118 LYS CG C 13 22.5 0.50 . 1 . . . . . . . . 5269 1 1342 . 1 1 118 118 LYS CD C 13 27.9 0.50 . 1 . . . . . . . . 5269 1 1343 . 1 1 118 118 LYS CE C 13 39.9 0.50 . 1 . . . . . . . . 5269 1 1344 . 1 1 118 118 LYS N N 15 119.0 0.30 . 1 . . . . . . . . 5269 1 1345 . 1 1 119 119 ARG H H 1 7.76 0.03 . 1 . . . . . . . . 5269 1 1346 . 1 1 119 119 ARG HA H 1 4.10 0.03 . 1 . . . . . . . . 5269 1 1347 . 1 1 119 119 ARG HB2 H 1 2.02 0.03 . 2 . . . . . . . . 5269 1 1348 . 1 1 119 119 ARG HG2 H 1 1.89 0.03 . 2 . . . . . . . . 5269 1 1349 . 1 1 119 119 ARG HG3 H 1 1.66 0.03 . 2 . . . . . . . . 5269 1 1350 . 1 1 119 119 ARG HD2 H 1 3.20 0.03 . 2 . . . . . . . . 5269 1 1351 . 1 1 119 119 ARG C C 13 176.6 0.50 . 1 . . . . . . . . 5269 1 1352 . 1 1 119 119 ARG CA C 13 58.1 0.50 . 1 . . . . . . . . 5269 1 1353 . 1 1 119 119 ARG CB C 13 28.7 0.50 . 1 . . . . . . . . 5269 1 1354 . 1 1 119 119 ARG CG C 13 25.8 0.50 . 1 . . . . . . . . 5269 1 1355 . 1 1 119 119 ARG CD C 13 41.5 0.50 . 1 . . . . . . . . 5269 1 1356 . 1 1 119 119 ARG N N 15 115.5 0.30 . 1 . . . . . . . . 5269 1 1357 . 1 1 120 120 ASP H H 1 7.96 0.03 . 1 . . . . . . . . 5269 1 1358 . 1 1 120 120 ASP HA H 1 5.26 0.03 . 1 . . . . . . . . 5269 1 1359 . 1 1 120 120 ASP HB2 H 1 3.65 0.03 . 2 . . . . . . . . 5269 1 1360 . 1 1 120 120 ASP HB3 H 1 3.54 0.03 . 2 . . . . . . . . 5269 1 1361 . 1 1 120 120 ASP C C 13 178.2 0.50 . 1 . . . . . . . . 5269 1 1362 . 1 1 120 120 ASP CA C 13 56.6 0.50 . 1 . . . . . . . . 5269 1 1363 . 1 1 120 120 ASP CB C 13 39.5 0.50 . 1 . . . . . . . . 5269 1 1364 . 1 1 120 120 ASP N N 15 117.2 0.30 . 1 . . . . . . . . 5269 1 1365 . 1 1 121 121 VAL H H 1 9.07 0.03 . 1 . . . . . . . . 5269 1 1366 . 1 1 121 121 VAL HA H 1 6.95 0.03 . 1 . . . . . . . . 5269 1 1367 . 1 1 121 121 VAL HB H 1 3.39 0.03 . 1 . . . . . . . . 5269 1 1368 . 1 1 121 121 VAL HG11 H 1 3.46 0.03 . 2 . . . . . . . . 5269 1 1369 . 1 1 121 121 VAL HG12 H 1 3.46 0.03 . 2 . . . . . . . . 5269 1 1370 . 1 1 121 121 VAL HG13 H 1 3.46 0.03 . 2 . . . . . . . . 5269 1 1371 . 1 1 121 121 VAL HG21 H 1 3.64 0.03 . 2 . . . . . . . . 5269 1 1372 . 1 1 121 121 VAL HG22 H 1 3.64 0.03 . 2 . . . . . . . . 5269 1 1373 . 1 1 121 121 VAL HG23 H 1 3.64 0.03 . 2 . . . . . . . . 5269 1 1374 . 1 1 121 121 VAL C C 13 176.2 0.50 . 1 . . . . . . . . 5269 1 1375 . 1 1 121 121 VAL CA C 13 68.2 0.50 . 1 . . . . . . . . 5269 1 1376 . 1 1 121 121 VAL CB C 13 31.7 0.50 . 1 . . . . . . . . 5269 1 1377 . 1 1 121 121 VAL CG1 C 13 22.1 0.50 . 2 . . . . . . . . 5269 1 1378 . 1 1 121 121 VAL CG2 C 13 25.7 0.50 . 2 . . . . . . . . 5269 1 1379 . 1 1 121 121 VAL N N 15 121.4 0.30 . 1 . . . . . . . . 5269 1 1380 . 1 1 122 122 LEU H H 1 8.47 0.03 . 1 . . . . . . . . 5269 1 1381 . 1 1 122 122 LEU HA H 1 4.99 0.03 . 1 . . . . . . . . 5269 1 1382 . 1 1 122 122 LEU HB2 H 1 1.95 0.03 . 2 . . . . . . . . 5269 1 1383 . 1 1 122 122 LEU HB3 H 1 1.93 0.03 . 2 . . . . . . . . 5269 1 1384 . 1 1 122 122 LEU HG H 1 2.11 0.03 . 1 . . . . . . . . 5269 1 1385 . 1 1 122 122 LEU HD11 H 1 0.73 0.03 . 2 . . . . . . . . 5269 1 1386 . 1 1 122 122 LEU HD12 H 1 0.73 0.03 . 2 . . . . . . . . 5269 1 1387 . 1 1 122 122 LEU HD13 H 1 0.73 0.03 . 2 . . . . . . . . 5269 1 1388 . 1 1 122 122 LEU HD21 H 1 0.80 0.03 . 2 . . . . . . . . 5269 1 1389 . 1 1 122 122 LEU HD22 H 1 0.80 0.03 . 2 . . . . . . . . 5269 1 1390 . 1 1 122 122 LEU HD23 H 1 0.80 0.03 . 2 . . . . . . . . 5269 1 1391 . 1 1 122 122 LEU C C 13 175.1 0.50 . 1 . . . . . . . . 5269 1 1392 . 1 1 122 122 LEU CA C 13 53.2 0.50 . 1 . . . . . . . . 5269 1 1393 . 1 1 122 122 LEU CB C 13 38.6 0.50 . 1 . . . . . . . . 5269 1 1394 . 1 1 122 122 LEU CG C 13 24.4 0.50 . 1 . . . . . . . . 5269 1 1395 . 1 1 122 122 LEU CD1 C 13 23.6 0.50 . 2 . . . . . . . . 5269 1 1396 . 1 1 122 122 LEU CD2 C 13 19.7 0.50 . 2 . . . . . . . . 5269 1 1397 . 1 1 122 122 LEU N N 15 110.9 0.30 . 1 . . . . . . . . 5269 1 1398 . 1 1 123 123 ASN H H 1 9.26 0.03 . 1 . . . . . . . . 5269 1 1399 . 1 1 123 123 ASN HA H 1 4.76 0.03 . 1 . . . . . . . . 5269 1 1400 . 1 1 123 123 ASN HB2 H 1 3.70 0.03 . 2 . . . . . . . . 5269 1 1401 . 1 1 123 123 ASN HB3 H 1 3.60 0.03 . 2 . . . . . . . . 5269 1 1402 . 1 1 123 123 ASN HD21 H 1 8.02 0.03 . 2 . . . . . . . . 5269 1 1403 . 1 1 123 123 ASN HD22 H 1 8.65 0.03 . 2 . . . . . . . . 5269 1 1404 . 1 1 123 123 ASN C C 13 173.0 0.50 . 1 . . . . . . . . 5269 1 1405 . 1 1 123 123 ASN CA C 13 53.2 0.50 . 1 . . . . . . . . 5269 1 1406 . 1 1 123 123 ASN CB C 13 35.8 0.50 . 1 . . . . . . . . 5269 1 1407 . 1 1 123 123 ASN N N 15 117.8 0.30 . 1 . . . . . . . . 5269 1 1408 . 1 1 123 123 ASN ND2 N 15 110.4 0.30 . 1 . . . . . . . . 5269 1 1409 . 1 1 124 124 GLN H H 1 8.98 0.03 . 1 . . . . . . . . 5269 1 1410 . 1 1 124 124 GLN HA H 1 4.40 0.03 . 1 . . . . . . . . 5269 1 1411 . 1 1 124 124 GLN HB2 H 1 2.02 0.03 . 1 . . . . . . . . 5269 1 1412 . 1 1 124 124 GLN HB3 H 1 2.37 0.03 . 1 . . . . . . . . 5269 1 1413 . 1 1 124 124 GLN HG2 H 1 2.51 0.03 . 2 . . . . . . . . 5269 1 1414 . 1 1 124 124 GLN HE21 H 1 6.69 0.03 . 2 . . . . . . . . 5269 1 1415 . 1 1 124 124 GLN HE22 H 1 7.65 0.03 . 2 . . . . . . . . 5269 1 1416 . 1 1 124 124 GLN C C 13 179.9 0.50 . 1 . . . . . . . . 5269 1 1417 . 1 1 124 124 GLN CA C 13 55.3 0.50 . 1 . . . . . . . . 5269 1 1418 . 1 1 124 124 GLN CB C 13 28.6 0.50 . 1 . . . . . . . . 5269 1 1419 . 1 1 124 124 GLN CG C 13 32.7 0.50 . 1 . . . . . . . . 5269 1 1420 . 1 1 124 124 GLN N N 15 122.1 0.30 . 1 . . . . . . . . 5269 1 1421 . 1 1 124 124 GLN NE2 N 15 110.3 0.30 . 1 . . . . . . . . 5269 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 5269 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $ex-cond_3 _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 ; The chemical shifts in this section were published in: Lecomte, J.T.J., Scott, N.L., Vu, B.C., and Falzone, C.J., "Binding of Ferric Heme by the Recombinant Globin From the Cyanobacterium Synechocystis sp. PCC 6803." Biochemistry 40, 6541-6552, (2001) ; _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 2QF-COSY . . . 5269 2 2 TOCSY . . . 5269 2 3 NOESY . . . 5269 2 4 1H-15N-NOESY . . . 5269 2 5 1H-15N-TOCSY . . . 5269 2 6 HNCA . . . 5269 2 7 HN(CA)CO . . . 5269 2 8 HNCO . . . 5269 2 9 HCCH-TOCSY . . . 5269 2 10 HCCH-COSY . . . 5269 2 11 CBCA(CO)NH . . . 5269 2 12 CBCANH . . . 5269 2 13 '1H-13C HSQC-NOESY' . . . 5269 2 14 HCC(CO)NH . . . 5269 2 15 '1H-15N HMQC' . . . 5269 2 16 '1H-13C HMQC' . . . 5269 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 HEM HAB H 1 15.54 0.05 . 1 . . . . . . . . 5269 2 2 . 2 2 1 1 HEM HAC H 1 6.84 0.05 . 1 . . . . . . . . 5269 2 3 . 2 2 1 1 HEM HBB H 1 -4.54 0.05 . 1 . . . . . . . . 5269 2 4 . 2 2 1 1 HEM HBBA H 1 -5.15 0.05 . 1 . . . . . . . . 5269 2 5 . 2 2 1 1 HEM HBC H 1 -1.67 0.05 . 1 . . . . . . . . 5269 2 6 . 2 2 1 1 HEM HBCA H 1 -2.14 0.05 . 1 . . . . . . . . 5269 2 7 . 2 2 1 1 HEM HMA H 1 10.37 0.05 . 1 . . . . . . . . 5269 2 8 . 2 2 1 1 HEM HMB H 1 15.07 0.05 . 1 . . . . . . . . 5269 2 9 . 2 2 1 1 HEM HMC H 1 9.98 0.05 . 1 . . . . . . . . 5269 2 10 . 2 2 1 1 HEM HMD H 1 21.27 0.05 . 1 . . . . . . . . 5269 2 stop_ save_