data_5337 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5337 _Entry.Title ; Complete assignments of 1H, 13C and 15N Chemical Shifts for Oxidized Human Adrenodoxin (4-114) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-04-01 _Entry.Accession_date 2002-04-02 _Entry.Last_release_date 2002-05-08 _Entry.Original_release_date 2002-05-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Milka Kostic . . . 5337 2 Susan Pochapsky . S. . 5337 3 John Obenauer . . . 5337 4 Huaping Mo . . . 5337 5 Gina Pagani . M. . 5337 6 Robert Pejchal . . . 5337 7 Thomas Pochapsky . C. . 5337 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5337 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 578 5337 '13C chemical shifts' 374 5337 '15N chemical shifts' 92 5337 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 . . 2002-05-08 2002-04-02 original author . 5337 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4566 'Chemical Shift of Bovine Adrenodoxin' 5337 BMRB 4073 'Chemical Shift of Oxidized Human Ferredoxin' 5337 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5337 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Comparison of functional domains in vertebrate-type ferredoxins' _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Milka Kostic . . . 5337 1 2 Susan Pochapsky . S. . 5337 1 3 John Obenauer . . . 5337 1 4 Huaping Mo . . . 5337 1 5 Gina Pagani . M. . 5337 1 6 Robert Pejchal . . . 5337 1 7 Thomas Pochapsky . C. . 5337 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ferredoxin 5337 1 'cytochrome P450' 5337 1 'paramagnetic protein' 5337 1 NMR 5337 1 'molecular model' 5337 1 'protein dynamics' 5337 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Adx _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Adx _Assembly.Entry_ID 5337 _Assembly.ID 1 _Assembly.Name 'human adrenodoxin' _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 'other bound and free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; 1AYF-structure of bovine Adx (4-114) 1CJE-structure of full-length bovine Adx ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 5337 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 'human Adx (4-114), chain A' 1 $Adx . . . native . . . . . 5337 1 2 'human Adx (4-114), chain B' 1 $Adx . . . native . . . . . 5337 1 3 'FES A' 2 $FES . . . native . . . . . 5337 1 4 'FES B' 2 $FES . . . native . . . . . 5337 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 . 3 'FES A' 2 FES 1 1 FE1 . 1 'human Adx (4-114), chain A' 1 CYS 46 46 SG . . . . . . . . . . 5337 1 2 coordination single . 3 'FES A' 2 FES 1 1 FE1 . 1 'human Adx (4-114), chain A' 1 CYS 52 52 SG . . . . . . . . . . 5337 1 3 coordination single . 3 'FES A' 2 FES 1 1 FE2 . 1 'human Adx (4-114), chain A' 1 CYS 55 55 SG . . . . . . . . . . 5337 1 4 coordination single . 3 'FES A' 2 FES 1 1 FE2 . 1 'human Adx (4-114), chain A' 1 CYS 92 92 SG . . . . . . . . . . 5337 1 5 coordination single . 4 'FES B' 2 FES 1 1 FE1 . 2 'human Adx (4-114), chain B' 1 CYS 46 46 SG . . . . . . . . . . 5337 1 6 coordination single . 4 'FES B' 2 FES 1 1 FE1 . 2 'human Adx (4-114), chain B' 1 CYS 52 52 SG . . . . . . . . . . 5337 1 7 coordination single . 4 'FES B' 2 FES 1 1 FE2 . 2 'human Adx (4-114), chain B' 1 CYS 55 55 SG . . . . . . . . . . 5337 1 8 coordination single . 4 'FES B' 2 FES 1 1 FE2 . 2 'human Adx (4-114), chain B' 1 CYS 92 92 SG . . . . . . . . . . 5337 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1AYF . . . . . . 5337 1 . PDB 1CJE . . . . . . 5337 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'human adrenodoxin' system 5337 1 Adx abbreviation 5337 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron-transfer protein' 5337 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Adx _Entity.Sf_category entity _Entity.Sf_framecode Adx _Entity.Entry_ID 5337 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'human adrenodoxin' _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 ; EDKITVHFINRDGETLTTKG KVGDSLLDVVVENNLDIDGF GACDGTLACSTCHLIFEDHI YEKLDAITDEENDMLDLAYG LTDRSRLGCQICLTKSMDNM TVRVPETVADA ; _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 111 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'other bound and free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4073 . HuFd-ox . . . . . 100.00 124 99.10 100.00 7.40e-73 . . . . 5337 1 2 no BMRB 4074 . HuFd-red . . . . . 100.00 124 99.10 100.00 7.40e-73 . . . . 5337 1 3 no BMRB 4439 . HuFd . . . . . 100.00 124 99.10 100.00 7.40e-73 . . . . 5337 1 4 no BMRB 4440 . HuFd . . . . . 100.00 124 99.10 100.00 7.40e-73 . . . . 5337 1 5 no BMRB 6026 . Ferredoxin . . . . . 100.00 124 99.10 100.00 7.40e-73 . . . . 5337 1 6 no PDB 3N9Y . "Crystal Structure Of Human Cyp11a1 In Complex With Cholesterol" . . . . . 100.00 114 99.10 100.00 1.39e-72 . . . . 5337 1 7 no PDB 3N9Z . "Crystal Structure Of Human Cyp11a1 In Complex With 22- Hydroxycholesterol" . . . . . 100.00 123 99.10 100.00 8.63e-73 . . . . 5337 1 8 no PDB 3NA0 . "Crystal Structure Of Human Cyp11a1 In Complex With 20,22- Dihydroxycholesterol" . . . . . 61.26 68 98.53 100.00 2.41e-39 . . . . 5337 1 9 no PDB 3NA1 . "Crystal Structure Of Human Cyp11a1 In Complex With 20- Hydroxycholesterol" . . . . . 100.00 123 99.10 100.00 8.63e-73 . . . . 5337 1 10 no PDB 3P1M . "Crystal Structure Of Human Ferredoxin-1 (Fdx1) In Complex With Iron- Sulfur Cluster" . . . . . 100.00 132 99.10 100.00 5.18e-73 . . . . 5337 1 11 no DBJ BAG73145 . "ferredoxin 1 [synthetic construct]" . . . . . 100.00 184 99.10 100.00 9.00e-74 . . . . 5337 1 12 no GB AAA35829 . "ferredoxin [Homo sapiens]" . . . . . 100.00 184 99.10 100.00 9.00e-74 . . . . 5337 1 13 no GB AAA35855 . "ferredoxin, partial [Homo sapiens]" . . . . . 63.06 80 98.57 100.00 5.76e-42 . . . . 5337 1 14 no GB AAA35856 . "ferredoxin, partial [Homo sapiens]" . . . . . 63.06 80 98.57 100.00 5.76e-42 . . . . 5337 1 15 no GB AAA50462 . "adrenodoxin [Homo sapiens]" . . . . . 100.00 184 99.10 100.00 9.00e-74 . . . . 5337 1 16 no GB AAA76853 . "ferredoxin [Homo sapiens]" . . . . . 100.00 184 99.10 100.00 9.00e-74 . . . . 5337 1 17 no REF NP_004100 . "adrenodoxin, mitochondrial precursor [Homo sapiens]" . . . . . 100.00 184 99.10 100.00 9.00e-74 . . . . 5337 1 18 no REF XP_001105034 . "PREDICTED: hypothetical protein LOC709110 [Macaca mulatta]" . . . . . 100.00 335 99.10 100.00 2.08e-75 . . . . 5337 1 19 no REF XP_003253520 . "PREDICTED: adrenodoxin, mitochondrial [Nomascus leucogenys]" . . . . . 100.00 184 99.10 100.00 9.61e-74 . . . . 5337 1 20 no REF XP_003910717 . "PREDICTED: adrenodoxin, mitochondrial [Papio anubis]" . . . . . 100.00 184 99.10 100.00 8.34e-74 . . . . 5337 1 21 no REF XP_003923949 . "PREDICTED: adrenodoxin, mitochondrial, partial [Saimiri boliviensis boliviensis]" . . . . . 100.00 161 98.20 100.00 1.17e-72 . . . . 5337 1 22 no SP P10109 . "RecName: Full=Adrenodoxin, mitochondrial; AltName: Full=Adrenal ferredoxin; AltName: Full=Ferredoxin-1; AltName: Full=Hepatored" . . . . . 100.00 184 99.10 100.00 9.00e-74 . . . . 5337 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'human adrenodoxin' common 5337 1 4-114 variant 5337 1 Adx abbreviation 5337 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 4 GLU . 5337 1 2 5 ASP . 5337 1 3 6 LYS . 5337 1 4 7 ILE . 5337 1 5 8 THR . 5337 1 6 9 VAL . 5337 1 7 10 HIS . 5337 1 8 11 PHE . 5337 1 9 12 ILE . 5337 1 10 13 ASN . 5337 1 11 14 ARG . 5337 1 12 15 ASP . 5337 1 13 16 GLY . 5337 1 14 17 GLU . 5337 1 15 18 THR . 5337 1 16 19 LEU . 5337 1 17 20 THR . 5337 1 18 21 THR . 5337 1 19 22 LYS . 5337 1 20 23 GLY . 5337 1 21 24 LYS . 5337 1 22 25 VAL . 5337 1 23 26 GLY . 5337 1 24 27 ASP . 5337 1 25 28 SER . 5337 1 26 29 LEU . 5337 1 27 30 LEU . 5337 1 28 31 ASP . 5337 1 29 32 VAL . 5337 1 30 33 VAL . 5337 1 31 34 VAL . 5337 1 32 35 GLU . 5337 1 33 36 ASN . 5337 1 34 37 ASN . 5337 1 35 38 LEU . 5337 1 36 39 ASP . 5337 1 37 40 ILE . 5337 1 38 41 ASP . 5337 1 39 42 GLY . 5337 1 40 43 PHE . 5337 1 41 44 GLY . 5337 1 42 45 ALA . 5337 1 43 46 CYS . 5337 1 44 47 ASP . 5337 1 45 48 GLY . 5337 1 46 49 THR . 5337 1 47 50 LEU . 5337 1 48 51 ALA . 5337 1 49 52 CYS . 5337 1 50 53 SER . 5337 1 51 54 THR . 5337 1 52 55 CYS . 5337 1 53 56 HIS . 5337 1 54 57 LEU . 5337 1 55 58 ILE . 5337 1 56 59 PHE . 5337 1 57 60 GLU . 5337 1 58 61 ASP . 5337 1 59 62 HIS . 5337 1 60 63 ILE . 5337 1 61 64 TYR . 5337 1 62 65 GLU . 5337 1 63 66 LYS . 5337 1 64 67 LEU . 5337 1 65 68 ASP . 5337 1 66 69 ALA . 5337 1 67 70 ILE . 5337 1 68 71 THR . 5337 1 69 72 ASP . 5337 1 70 73 GLU . 5337 1 71 74 GLU . 5337 1 72 75 ASN . 5337 1 73 76 ASP . 5337 1 74 77 MET . 5337 1 75 78 LEU . 5337 1 76 79 ASP . 5337 1 77 80 LEU . 5337 1 78 81 ALA . 5337 1 79 82 TYR . 5337 1 80 83 GLY . 5337 1 81 84 LEU . 5337 1 82 85 THR . 5337 1 83 86 ASP . 5337 1 84 87 ARG . 5337 1 85 88 SER . 5337 1 86 89 ARG . 5337 1 87 90 LEU . 5337 1 88 91 GLY . 5337 1 89 92 CYS . 5337 1 90 93 GLN . 5337 1 91 94 ILE . 5337 1 92 95 CYS . 5337 1 93 96 LEU . 5337 1 94 97 THR . 5337 1 95 98 LYS . 5337 1 96 99 SER . 5337 1 97 100 MET . 5337 1 98 101 ASP . 5337 1 99 102 ASN . 5337 1 100 103 MET . 5337 1 101 104 THR . 5337 1 102 105 VAL . 5337 1 103 106 ARG . 5337 1 104 107 VAL . 5337 1 105 108 PRO . 5337 1 106 109 GLU . 5337 1 107 110 THR . 5337 1 108 111 VAL . 5337 1 109 112 ALA . 5337 1 110 113 ASP . 5337 1 111 114 ALA . 5337 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 . GLU 1 1 5337 1 . ASP 2 2 5337 1 . LYS 3 3 5337 1 . ILE 4 4 5337 1 . THR 5 5 5337 1 . VAL 6 6 5337 1 . HIS 7 7 5337 1 . PHE 8 8 5337 1 . ILE 9 9 5337 1 . ASN 10 10 5337 1 . ARG 11 11 5337 1 . ASP 12 12 5337 1 . GLY 13 13 5337 1 . GLU 14 14 5337 1 . THR 15 15 5337 1 . LEU 16 16 5337 1 . THR 17 17 5337 1 . THR 18 18 5337 1 . LYS 19 19 5337 1 . GLY 20 20 5337 1 . LYS 21 21 5337 1 . VAL 22 22 5337 1 . GLY 23 23 5337 1 . ASP 24 24 5337 1 . SER 25 25 5337 1 . LEU 26 26 5337 1 . LEU 27 27 5337 1 . ASP 28 28 5337 1 . VAL 29 29 5337 1 . VAL 30 30 5337 1 . VAL 31 31 5337 1 . GLU 32 32 5337 1 . ASN 33 33 5337 1 . ASN 34 34 5337 1 . LEU 35 35 5337 1 . ASP 36 36 5337 1 . ILE 37 37 5337 1 . ASP 38 38 5337 1 . GLY 39 39 5337 1 . PHE 40 40 5337 1 . GLY 41 41 5337 1 . ALA 42 42 5337 1 . CYS 43 43 5337 1 . ASP 44 44 5337 1 . GLY 45 45 5337 1 . THR 46 46 5337 1 . LEU 47 47 5337 1 . ALA 48 48 5337 1 . CYS 49 49 5337 1 . SER 50 50 5337 1 . THR 51 51 5337 1 . CYS 52 52 5337 1 . HIS 53 53 5337 1 . LEU 54 54 5337 1 . ILE 55 55 5337 1 . PHE 56 56 5337 1 . GLU 57 57 5337 1 . ASP 58 58 5337 1 . HIS 59 59 5337 1 . ILE 60 60 5337 1 . TYR 61 61 5337 1 . GLU 62 62 5337 1 . LYS 63 63 5337 1 . LEU 64 64 5337 1 . ASP 65 65 5337 1 . ALA 66 66 5337 1 . ILE 67 67 5337 1 . THR 68 68 5337 1 . ASP 69 69 5337 1 . GLU 70 70 5337 1 . GLU 71 71 5337 1 . ASN 72 72 5337 1 . ASP 73 73 5337 1 . MET 74 74 5337 1 . LEU 75 75 5337 1 . ASP 76 76 5337 1 . LEU 77 77 5337 1 . ALA 78 78 5337 1 . TYR 79 79 5337 1 . GLY 80 80 5337 1 . LEU 81 81 5337 1 . THR 82 82 5337 1 . ASP 83 83 5337 1 . ARG 84 84 5337 1 . SER 85 85 5337 1 . ARG 86 86 5337 1 . LEU 87 87 5337 1 . GLY 88 88 5337 1 . CYS 89 89 5337 1 . GLN 90 90 5337 1 . ILE 91 91 5337 1 . CYS 92 92 5337 1 . LEU 93 93 5337 1 . THR 94 94 5337 1 . LYS 95 95 5337 1 . SER 96 96 5337 1 . MET 97 97 5337 1 . ASP 98 98 5337 1 . ASN 99 99 5337 1 . MET 100 100 5337 1 . THR 101 101 5337 1 . VAL 102 102 5337 1 . ARG 103 103 5337 1 . VAL 104 104 5337 1 . PRO 105 105 5337 1 . GLU 106 106 5337 1 . THR 107 107 5337 1 . VAL 108 108 5337 1 . ALA 109 109 5337 1 . ASP 110 110 5337 1 . ALA 111 111 5337 1 stop_ save_ save_FES _Entity.Sf_category entity _Entity.Sf_framecode FES _Entity.Entry_ID 5337 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name FES _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 FES _Entity.Nonpolymer_comp_label $chem_comp_FES _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 . FES . 5337 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 5337 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Adx . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5337 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 5337 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Adx . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5337 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FES _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FES _Chem_comp.Entry_ID 5337 _Chem_comp.ID FES _Chem_comp.Provenance . _Chem_comp.Name 'FE2/S2 (INORGANIC) CLUSTER' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code FES _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FES _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'Fe2 S2' _Chem_comp.Formula_weight 175.820 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CZP _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 Tue Jun 14 11:26:54 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 [Fe]1S[Fe]S1 SMILES ACDLabs 10.04 5337 FES S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 5337 FES S1[Fe]S[Fe]1 SMILES CACTVS 3.341 5337 FES S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5337 FES S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 5337 FES InChI=1S/2Fe.2S InChI InChI 1.03 5337 FES NIXDOXVAJZFRNF-UHFFFAOYSA-N InChIKey InChI 1.03 5337 FES 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 di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 5337 FES 1,3-dithia-2$l^{2},4$l^{2}-diferracyclobutane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5337 FES 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 FE1 . FE1 . . FE . . N 0 . . . . no no . . . . 16.237 . 5.409 . 27.398 . 0.000 -0.213 -1.531 1 . 5337 FES FE2 . FE2 . . FE . . N 0 . . . . no no . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 2 . 5337 FES S1 . S1 . . S . . N 0 . . . . no no . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 3 . 5337 FES S2 . S2 . . S . . N 0 . . . . no no . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 4 . 5337 FES 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 FE1 S1 no N 1 . 5337 FES 2 . SING FE1 S2 no N 2 . 5337 FES 3 . SING FE2 S1 no N 3 . 5337 FES 4 . SING FE2 S2 no N 4 . 5337 FES stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5337 _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 'human adrenodoxin' '[U-90% 13C; U-90% 15N]' . . 1 $Adx . . 1.5 . . mM . . . . 5337 1 stop_ save_ ####################### # Sample conditions # ####################### save_Experimental_Conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Experimental_Conditions _Sample_condition_list.Entry_ID 5337 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'The sample was equilibrated 0.5 hours before the spectra were collected.' 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 7.4 0.2 n/a 5337 1 temperature 290 0.5 K 5337 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer1 _NMR_spectrometer.Entry_ID 5337 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer2 _NMR_spectrometer.Entry_ID 5337 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5337 _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_spectrometer1 Varian INOVA . 600 . . . 5337 1 2 NMR_spectrometer2 Varian INOVA . 500 . . . 5337 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 5337 _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 '1H-15N NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5337 1 2 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5337 1 3 HN(CO)CA . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5337 1 4 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5337 1 5 HNCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5337 1 6 HCCH-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5337 1 7 '1H-15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5337 1 8 '1H-13C HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5337 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5337 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5337 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5337 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5337 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5337 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5337 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HCCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5337 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5337 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5337 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 internal spherical parallel 1 $entry_citation . . 1 $entry_citation 5337 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5337 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5337 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_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts _Assigned_chem_shift_list.Entry_ID 5337 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Experimental_Conditions _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 $sample_1 . 5337 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLU H H 1 8.42 . . 1 . . . . . . . . 5337 1 2 . 1 1 1 1 GLU HA H 1 4.23 . . 1 . . . . . . . . 5337 1 3 . 1 1 1 1 GLU HB2 H 1 2.03 . . 2 . . . . . . . . 5337 1 4 . 1 1 1 1 GLU HB3 H 1 1.89 . . 2 . . . . . . . . 5337 1 5 . 1 1 1 1 GLU HG2 H 1 2.40 . . 2 . . . . . . . . 5337 1 6 . 1 1 1 1 GLU HG3 H 1 2.18 . . 2 . . . . . . . . 5337 1 7 . 1 1 1 1 GLU C C 13 175.91 . . 1 . . . . . . . . 5337 1 8 . 1 1 1 1 GLU CA C 13 56.57 . . 1 . . . . . . . . 5337 1 9 . 1 1 1 1 GLU CB C 13 30.56 . . 1 . . . . . . . . 5337 1 10 . 1 1 1 1 GLU CG C 13 35.87 . . 1 . . . . . . . . 5337 1 11 . 1 1 1 1 GLU N N 15 122.42 . . 1 . . . . . . . . 5337 1 12 . 1 1 2 2 ASP H H 1 8.30 . . 1 . . . . . . . . 5337 1 13 . 1 1 2 2 ASP HA H 1 4.59 . . 1 . . . . . . . . 5337 1 14 . 1 1 2 2 ASP HB2 H 1 3.03 . . 2 . . . . . . . . 5337 1 15 . 1 1 2 2 ASP HB3 H 1 2.57 . . 2 . . . . . . . . 5337 1 16 . 1 1 2 2 ASP C C 13 175.57 . . 1 . . . . . . . . 5337 1 17 . 1 1 2 2 ASP CA C 13 54.35 . . 1 . . . . . . . . 5337 1 18 . 1 1 2 2 ASP CB C 13 41.39 . . 1 . . . . . . . . 5337 1 19 . 1 1 2 2 ASP N N 15 120.52 . . 1 . . . . . . . . 5337 1 20 . 1 1 3 3 LYS H H 1 8.20 . . 1 . . . . . . . . 5337 1 21 . 1 1 3 3 LYS HA H 1 4.87 . . 1 . . . . . . . . 5337 1 22 . 1 1 3 3 LYS HB2 H 1 1.69 . . 2 . . . . . . . . 5337 1 23 . 1 1 3 3 LYS HB3 H 1 1.49 . . 2 . . . . . . . . 5337 1 24 . 1 1 3 3 LYS HG2 H 1 1.37 . . 2 . . . . . . . . 5337 1 25 . 1 1 3 3 LYS HG3 H 1 1.29 . . 2 . . . . . . . . 5337 1 26 . 1 1 3 3 LYS HD2 H 1 1.50 . . 2 . . . . . . . . 5337 1 27 . 1 1 3 3 LYS HD3 H 1 1.02 . . 2 . . . . . . . . 5337 1 28 . 1 1 3 3 LYS HE2 H 1 3.05 . . 2 . . . . . . . . 5337 1 29 . 1 1 3 3 LYS HE3 H 1 2.95 . . 2 . . . . . . . . 5337 1 30 . 1 1 3 3 LYS C C 13 176.19 . . 1 . . . . . . . . 5337 1 31 . 1 1 3 3 LYS CA C 13 55.40 . . 1 . . . . . . . . 5337 1 32 . 1 1 3 3 LYS CB C 13 35.83 . . 1 . . . . . . . . 5337 1 33 . 1 1 3 3 LYS CG C 13 25.34 . . 1 . . . . . . . . 5337 1 34 . 1 1 3 3 LYS CD C 13 28.78 . . 1 . . . . . . . . 5337 1 35 . 1 1 3 3 LYS CE C 13 43.78 . . 1 . . . . . . . . 5337 1 36 . 1 1 3 3 LYS N N 15 120.19 . . 1 . . . . . . . . 5337 1 37 . 1 1 4 4 ILE H H 1 8.98 . . 1 . . . . . . . . 5337 1 38 . 1 1 4 4 ILE HA H 1 4.43 . . 1 . . . . . . . . 5337 1 39 . 1 1 4 4 ILE HB H 1 1.84 . . 1 . . . . . . . . 5337 1 40 . 1 1 4 4 ILE HG12 H 1 0.84 . . 2 . . . . . . . . 5337 1 41 . 1 1 4 4 ILE HG13 H 1 0.66 . . 2 . . . . . . . . 5337 1 42 . 1 1 4 4 ILE HG21 H 1 1.06 . . 1 . . . . . . . . 5337 1 43 . 1 1 4 4 ILE HG22 H 1 1.06 . . 1 . . . . . . . . 5337 1 44 . 1 1 4 4 ILE HG23 H 1 1.06 . . 1 . . . . . . . . 5337 1 45 . 1 1 4 4 ILE C C 13 175.57 . . 1 . . . . . . . . 5337 1 46 . 1 1 4 4 ILE CA C 13 58.92 . . 1 . . . . . . . . 5337 1 47 . 1 1 4 4 ILE CB C 13 40.84 . . 1 . . . . . . . . 5337 1 48 . 1 1 4 4 ILE CG1 C 13 25.13 . . 1 . . . . . . . . 5337 1 49 . 1 1 4 4 ILE CG2 C 13 17.70 . . 1 . . . . . . . . 5337 1 50 . 1 1 4 4 ILE N N 15 118.38 . . 1 . . . . . . . . 5337 1 51 . 1 1 5 5 THR H H 1 8.88 . . 1 . . . . . . . . 5337 1 52 . 1 1 5 5 THR HA H 1 4.70 . . 1 . . . . . . . . 5337 1 53 . 1 1 5 5 THR HB H 1 3.85 . . 1 . . . . . . . . 5337 1 54 . 1 1 5 5 THR HG21 H 1 0.76 . . 1 . . . . . . . . 5337 1 55 . 1 1 5 5 THR HG22 H 1 0.76 . . 1 . . . . . . . . 5337 1 56 . 1 1 5 5 THR HG23 H 1 0.76 . . 1 . . . . . . . . 5337 1 57 . 1 1 5 5 THR C C 13 174.01 . . 1 . . . . . . . . 5337 1 58 . 1 1 5 5 THR CA C 13 63.49 . . 1 . . . . . . . . 5337 1 59 . 1 1 5 5 THR CB C 13 69.87 . . 1 . . . . . . . . 5337 1 60 . 1 1 5 5 THR CG2 C 13 20.44 . . 1 . . . . . . . . 5337 1 61 . 1 1 5 5 THR N N 15 122.37 . . 1 . . . . . . . . 5337 1 62 . 1 1 6 6 VAL H H 1 8.52 . . 1 . . . . . . . . 5337 1 63 . 1 1 6 6 VAL HA H 1 4.21 . . 1 . . . . . . . . 5337 1 64 . 1 1 6 6 VAL HB H 1 1.58 . . 1 . . . . . . . . 5337 1 65 . 1 1 6 6 VAL HG11 H 1 0.69 . . 2 . . . . . . . . 5337 1 66 . 1 1 6 6 VAL HG12 H 1 0.69 . . 2 . . . . . . . . 5337 1 67 . 1 1 6 6 VAL HG13 H 1 0.69 . . 2 . . . . . . . . 5337 1 68 . 1 1 6 6 VAL HG21 H 1 0.36 . . 2 . . . . . . . . 5337 1 69 . 1 1 6 6 VAL HG22 H 1 0.36 . . 2 . . . . . . . . 5337 1 70 . 1 1 6 6 VAL HG23 H 1 0.36 . . 2 . . . . . . . . 5337 1 71 . 1 1 6 6 VAL C C 13 173.43 . . 1 . . . . . . . . 5337 1 72 . 1 1 6 6 VAL CA C 13 60.79 . . 1 . . . . . . . . 5337 1 73 . 1 1 6 6 VAL CB C 13 35.77 . . 1 . . . . . . . . 5337 1 74 . 1 1 6 6 VAL CG1 C 13 21.90 . . 1 . . . . . . . . 5337 1 75 . 1 1 6 6 VAL CG2 C 13 22.84 . . 1 . . . . . . . . 5337 1 76 . 1 1 6 6 VAL N N 15 124.64 . . 1 . . . . . . . . 5337 1 77 . 1 1 7 7 HIS H H 1 8.61 . . 1 . . . . . . . . 5337 1 78 . 1 1 7 7 HIS HA H 1 5.49 . . 1 . . . . . . . . 5337 1 79 . 1 1 7 7 HIS HB2 H 1 3.40 . . 2 . . . . . . . . 5337 1 80 . 1 1 7 7 HIS HB3 H 1 2.68 . . 2 . . . . . . . . 5337 1 81 . 1 1 7 7 HIS HD2 H 1 7.78 . . 1 . . . . . . . . 5337 1 82 . 1 1 7 7 HIS HE1 H 1 6.67 . . 1 . . . . . . . . 5337 1 83 . 1 1 7 7 HIS C C 13 174.41 . . 1 . . . . . . . . 5337 1 84 . 1 1 7 7 HIS CA C 13 53.64 . . 1 . . . . . . . . 5337 1 85 . 1 1 7 7 HIS CB C 13 31.65 . . 1 . . . . . . . . 5337 1 86 . 1 1 7 7 HIS CD2 C 13 117.74 . . 1 . . . . . . . . 5337 1 87 . 1 1 7 7 HIS CE1 C 13 137.45 . . 1 . . . . . . . . 5337 1 88 . 1 1 7 7 HIS N N 15 125.25 . . 1 . . . . . . . . 5337 1 89 . 1 1 8 8 PHE H H 1 9.65 . . 1 . . . . . . . . 5337 1 90 . 1 1 8 8 PHE HA H 1 5.18 . . 1 . . . . . . . . 5337 1 91 . 1 1 8 8 PHE HB2 H 1 3.03 . . 2 . . . . . . . . 5337 1 92 . 1 1 8 8 PHE HB3 H 1 2.26 . . 2 . . . . . . . . 5337 1 93 . 1 1 8 8 PHE HD1 H 1 7.23 . . 1 . . . . . . . . 5337 1 94 . 1 1 8 8 PHE HD2 H 1 7.23 . . 1 . . . . . . . . 5337 1 95 . 1 1 8 8 PHE HE1 H 1 6.74 . . 1 . . . . . . . . 5337 1 96 . 1 1 8 8 PHE HE2 H 1 6.74 . . 1 . . . . . . . . 5337 1 97 . 1 1 8 8 PHE HZ H 1 7.53 . . 1 . . . . . . . . 5337 1 98 . 1 1 8 8 PHE C C 13 175.57 . . 1 . . . . . . . . 5337 1 99 . 1 1 8 8 PHE CA C 13 55.64 . . 1 . . . . . . . . 5337 1 100 . 1 1 8 8 PHE CB C 13 42.45 . . 1 . . . . . . . . 5337 1 101 . 1 1 8 8 PHE CD1 C 13 124.79 . . 1 . . . . . . . . 5337 1 102 . 1 1 8 8 PHE CD2 C 13 124.79 . . 1 . . . . . . . . 5337 1 103 . 1 1 8 8 PHE CE1 C 13 125.03 . . 1 . . . . . . . . 5337 1 104 . 1 1 8 8 PHE CE2 C 13 125.03 . . 1 . . . . . . . . 5337 1 105 . 1 1 8 8 PHE CZ C 13 124.60 . . 1 . . . . . . . . 5337 1 106 . 1 1 8 8 PHE N N 15 122.65 . . 1 . . . . . . . . 5337 1 107 . 1 1 9 9 ILE H H 1 9.05 . . 1 . . . . . . . . 5337 1 108 . 1 1 9 9 ILE HA H 1 4.69 . . 1 . . . . . . . . 5337 1 109 . 1 1 9 9 ILE HB H 1 1.73 . . 1 . . . . . . . . 5337 1 110 . 1 1 9 9 ILE HG12 H 1 1.23 . . 2 . . . . . . . . 5337 1 111 . 1 1 9 9 ILE HG13 H 1 0.96 . . 2 . . . . . . . . 5337 1 112 . 1 1 9 9 ILE HG21 H 1 0.85 . . 1 . . . . . . . . 5337 1 113 . 1 1 9 9 ILE HG22 H 1 0.85 . . 1 . . . . . . . . 5337 1 114 . 1 1 9 9 ILE HG23 H 1 0.85 . . 1 . . . . . . . . 5337 1 115 . 1 1 9 9 ILE HD11 H 1 0.66 . . 1 . . . . . . . . 5337 1 116 . 1 1 9 9 ILE HD12 H 1 0.66 . . 1 . . . . . . . . 5337 1 117 . 1 1 9 9 ILE HD13 H 1 0.66 . . 1 . . . . . . . . 5337 1 118 . 1 1 9 9 ILE C C 13 176.19 . . 1 . . . . . . . . 5337 1 119 . 1 1 9 9 ILE CA C 13 60.44 . . 1 . . . . . . . . 5337 1 120 . 1 1 9 9 ILE CB C 13 37.28 . . 1 . . . . . . . . 5337 1 121 . 1 1 9 9 ILE CG1 C 13 26.69 . . 1 . . . . . . . . 5337 1 122 . 1 1 9 9 ILE CG2 C 13 16.82 . . 1 . . . . . . . . 5337 1 123 . 1 1 9 9 ILE CD1 C 13 12.52 . . 1 . . . . . . . . 5337 1 124 . 1 1 9 9 ILE N N 15 123.13 . . 1 . . . . . . . . 5337 1 125 . 1 1 10 10 ASN H H 1 8.93 . . 1 . . . . . . . . 5337 1 126 . 1 1 10 10 ASN HA H 1 4.65 . . 1 . . . . . . . . 5337 1 127 . 1 1 10 10 ASN HB2 H 1 3.47 . . 2 . . . . . . . . 5337 1 128 . 1 1 10 10 ASN HB3 H 1 2.95 . . 2 . . . . . . . . 5337 1 129 . 1 1 10 10 ASN C C 13 177.90 . . 1 . . . . . . . . 5337 1 130 . 1 1 10 10 ASN CA C 13 51.18 . . 1 . . . . . . . . 5337 1 131 . 1 1 10 10 ASN CB C 13 38.31 . . 1 . . . . . . . . 5337 1 132 . 1 1 10 10 ASN N N 15 125.09 . . 1 . . . . . . . . 5337 1 133 . 1 1 11 11 ARG H H 1 8.61 . . 1 . . . . . . . . 5337 1 134 . 1 1 11 11 ARG HA H 1 4.04 . . 2 . . . . . . . . 5337 1 135 . 1 1 11 11 ARG HB2 H 1 2.07 . . 2 . . . . . . . . 5337 1 136 . 1 1 11 11 ARG HB3 H 1 2.02 . . 2 . . . . . . . . 5337 1 137 . 1 1 11 11 ARG HG2 H 1 1.56 . . 2 . . . . . . . . 5337 1 138 . 1 1 11 11 ARG C C 13 176.19 . . 1 . . . . . . . . 5337 1 139 . 1 1 11 11 ARG CA C 13 59.27 . . 1 . . . . . . . . 5337 1 140 . 1 1 11 11 ARG CB C 13 29.73 . . 1 . . . . . . . . 5337 1 141 . 1 1 11 11 ARG CG C 13 28.78 . . 1 . . . . . . . . 5337 1 142 . 1 1 11 11 ARG CD C 13 43.97 . . 1 . . . . . . . . 5337 1 143 . 1 1 11 11 ARG N N 15 119.22 . . 1 . . . . . . . . 5337 1 144 . 1 1 12 12 ASP H H 1 7.69 . . 1 . . . . . . . . 5337 1 145 . 1 1 12 12 ASP HA H 1 4.67 . . 1 . . . . . . . . 5337 1 146 . 1 1 12 12 ASP HB2 H 1 2.78 . . 2 . . . . . . . . 5337 1 147 . 1 1 12 12 ASP HB3 H 1 2.61 . . 2 . . . . . . . . 5337 1 148 . 1 1 12 12 ASP C C 13 176.97 . . 1 . . . . . . . . 5337 1 149 . 1 1 12 12 ASP CA C 13 53.41 . . 1 . . . . . . . . 5337 1 150 . 1 1 12 12 ASP CB C 13 40.93 . . 1 . . . . . . . . 5337 1 151 . 1 1 12 12 ASP N N 15 116.04 . . 1 . . . . . . . . 5337 1 152 . 1 1 13 13 GLY H H 1 8.17 . . 1 . . . . . . . . 5337 1 153 . 1 1 13 13 GLY HA2 H 1 4.21 . . 2 . . . . . . . . 5337 1 154 . 1 1 13 13 GLY HA3 H 1 3.50 . . 2 . . . . . . . . 5337 1 155 . 1 1 13 13 GLY C C 13 174.32 . . 1 . . . . . . . . 5337 1 156 . 1 1 13 13 GLY CA C 13 45.21 . . 1 . . . . . . . . 5337 1 157 . 1 1 13 13 GLY N N 15 108.39 . . 1 . . . . . . . . 5337 1 158 . 1 1 14 14 GLU H H 1 7.96 . . 1 . . . . . . . . 5337 1 159 . 1 1 14 14 GLU HA H 1 4.26 . . 1 . . . . . . . . 5337 1 160 . 1 1 14 14 GLU HB2 H 1 2.12 . . 2 . . . . . . . . 5337 1 161 . 1 1 14 14 GLU HB3 H 1 1.75 . . 2 . . . . . . . . 5337 1 162 . 1 1 14 14 GLU HG2 H 1 2.37 . . 2 . . . . . . . . 5337 1 163 . 1 1 14 14 GLU C C 13 175.57 . . 1 . . . . . . . . 5337 1 164 . 1 1 14 14 GLU CA C 13 56.10 . . 1 . . . . . . . . 5337 1 165 . 1 1 14 14 GLU CB C 13 30.72 . . 1 . . . . . . . . 5337 1 166 . 1 1 14 14 GLU CG C 13 35.97 . . 1 . . . . . . . . 5337 1 167 . 1 1 14 14 GLU N N 15 122.33 . . 1 . . . . . . . . 5337 1 168 . 1 1 15 15 THR H H 1 8.70 . . 1 . . . . . . . . 5337 1 169 . 1 1 15 15 THR HA H 1 4.89 . . 1 . . . . . . . . 5337 1 170 . 1 1 15 15 THR HB H 1 4.03 . . 1 . . . . . . . . 5337 1 171 . 1 1 15 15 THR HG21 H 1 1.07 . . 1 . . . . . . . . 5337 1 172 . 1 1 15 15 THR HG22 H 1 1.07 . . 1 . . . . . . . . 5337 1 173 . 1 1 15 15 THR HG23 H 1 1.07 . . 1 . . . . . . . . 5337 1 174 . 1 1 15 15 THR C C 13 174.32 . . 1 . . . . . . . . 5337 1 175 . 1 1 15 15 THR CA C 13 62.90 . . 1 . . . . . . . . 5337 1 176 . 1 1 15 15 THR CB C 13 69.32 . . 1 . . . . . . . . 5337 1 177 . 1 1 15 15 THR CG2 C 13 21.28 . . 1 . . . . . . . . 5337 1 178 . 1 1 15 15 THR N N 15 119.21 . . 1 . . . . . . . . 5337 1 179 . 1 1 16 16 LEU H H 1 10.05 . . 1 . . . . . . . . 5337 1 180 . 1 1 16 16 LEU HA H 1 4.79 . . 1 . . . . . . . . 5337 1 181 . 1 1 16 16 LEU HB2 H 1 1.91 . . 2 . . . . . . . . 5337 1 182 . 1 1 16 16 LEU HB3 H 1 1.48 . . 2 . . . . . . . . 5337 1 183 . 1 1 16 16 LEU HG H 1 1.71 . . 1 . . . . . . . . 5337 1 184 . 1 1 16 16 LEU HD11 H 1 0.87 . . 2 . . . . . . . . 5337 1 185 . 1 1 16 16 LEU HD12 H 1 0.87 . . 2 . . . . . . . . 5337 1 186 . 1 1 16 16 LEU HD13 H 1 0.87 . . 2 . . . . . . . . 5337 1 187 . 1 1 16 16 LEU HD21 H 1 0.77 . . 2 . . . . . . . . 5337 1 188 . 1 1 16 16 LEU HD22 H 1 0.77 . . 2 . . . . . . . . 5337 1 189 . 1 1 16 16 LEU HD23 H 1 0.77 . . 2 . . . . . . . . 5337 1 190 . 1 1 16 16 LEU C C 13 175.72 . . 1 . . . . . . . . 5337 1 191 . 1 1 16 16 LEU CA C 13 53.41 . . 1 . . . . . . . . 5337 1 192 . 1 1 16 16 LEU CB C 13 42.0 . . 1 . . . . . . . . 5337 1 193 . 1 1 16 16 LEU N N 15 131.44 . . 1 . . . . . . . . 5337 1 194 . 1 1 17 17 THR H H 1 8.94 . . 1 . . . . . . . . 5337 1 195 . 1 1 17 17 THR HA H 1 4.98 . . 1 . . . . . . . . 5337 1 196 . 1 1 17 17 THR HB H 1 3.95 . . 1 . . . . . . . . 5337 1 197 . 1 1 17 17 THR HG21 H 1 1.17 . . 1 . . . . . . . . 5337 1 198 . 1 1 17 17 THR HG22 H 1 1.17 . . 1 . . . . . . . . 5337 1 199 . 1 1 17 17 THR HG23 H 1 1.17 . . 1 . . . . . . . . 5337 1 200 . 1 1 17 17 THR C C 13 174.01 . . 1 . . . . . . . . 5337 1 201 . 1 1 17 17 THR CA C 13 63.37 . . 1 . . . . . . . . 5337 1 202 . 1 1 17 17 THR CB C 13 70.28 . . 1 . . . . . . . . 5337 1 203 . 1 1 17 17 THR CG2 C 13 22.22 . . 1 . . . . . . . . 5337 1 204 . 1 1 17 17 THR N N 15 122.83 . . 1 . . . . . . . . 5337 1 205 . 1 1 18 18 THR H H 1 8.86 . . 1 . . . . . . . . 5337 1 206 . 1 1 18 18 THR HA H 1 4.72 . . 1 . . . . . . . . 5337 1 207 . 1 1 18 18 THR HB H 1 3.82 . . 1 . . . . . . . . 5337 1 208 . 1 1 18 18 THR HG21 H 1 0.93 . . 1 . . . . . . . . 5337 1 209 . 1 1 18 18 THR HG22 H 1 0.93 . . 1 . . . . . . . . 5337 1 210 . 1 1 18 18 THR HG23 H 1 0.93 . . 1 . . . . . . . . 5337 1 211 . 1 1 18 18 THR C C 13 171.84 . . 1 . . . . . . . . 5337 1 212 . 1 1 18 18 THR CA C 13 60.09 . . 1 . . . . . . . . 5337 1 213 . 1 1 18 18 THR CB C 13 70.49 . . 1 . . . . . . . . 5337 1 214 . 1 1 18 18 THR CG2 C 13 20.03 . . 1 . . . . . . . . 5337 1 215 . 1 1 18 18 THR N N 15 122.63 . . 1 . . . . . . . . 5337 1 216 . 1 1 19 19 LYS H H 1 8.02 . . 1 . . . . . . . . 5337 1 217 . 1 1 19 19 LYS HA H 1 5.61 . . 1 . . . . . . . . 5337 1 218 . 1 1 19 19 LYS HB2 H 1 1.74 . . 2 . . . . . . . . 5337 1 219 . 1 1 19 19 LYS HB3 H 1 1.50 . . 2 . . . . . . . . 5337 1 220 . 1 1 19 19 LYS HG2 H 1 1.37 . . 2 . . . . . . . . 5337 1 221 . 1 1 19 19 LYS HG3 H 1 1.23 . . 2 . . . . . . . . 5337 1 222 . 1 1 19 19 LYS HD2 H 1 1.46 . . 2 . . . . . . . . 5337 1 223 . 1 1 19 19 LYS HD3 H 1 1.31 . . 2 . . . . . . . . 5337 1 224 . 1 1 19 19 LYS HE2 H 1 2.81 . . 2 . . . . . . . . 5337 1 225 . 1 1 19 19 LYS HE3 H 1 2.21 . . 2 . . . . . . . . 5337 1 226 . 1 1 19 19 LYS C C 13 176.40 . . 1 . . . . . . . . 5337 1 227 . 1 1 19 19 LYS CA C 13 53.99 . . 1 . . . . . . . . 5337 1 228 . 1 1 19 19 LYS CB C 13 36.32 . . 1 . . . . . . . . 5337 1 229 . 1 1 19 19 LYS CG C 13 25.03 . . 1 . . . . . . . . 5337 1 230 . 1 1 19 19 LYS CD C 13 29.72 . . 1 . . . . . . . . 5337 1 231 . 1 1 19 19 LYS CE C 13 41.63 . . 1 . . . . . . . . 5337 1 232 . 1 1 19 19 LYS N N 15 118.47 . . 1 . . . . . . . . 5337 1 233 . 1 1 20 20 GLY H H 1 8.87 . . 1 . . . . . . . . 5337 1 234 . 1 1 20 20 GLY HA2 H 1 4.70 . . 2 . . . . . . . . 5337 1 235 . 1 1 20 20 GLY HA3 H 1 3.34 . . 2 . . . . . . . . 5337 1 236 . 1 1 20 20 GLY C C 13 171.06 . . 1 . . . . . . . . 5337 1 237 . 1 1 20 20 GLY CA C 13 43.68 . . 1 . . . . . . . . 5337 1 238 . 1 1 20 20 GLY N N 15 107.23 . . 1 . . . . . . . . 5337 1 239 . 1 1 21 21 LYS H H 1 8.78 . . 1 . . . . . . . . 5337 1 240 . 1 1 21 21 LYS HA H 1 4.67 . . 1 . . . . . . . . 5337 1 241 . 1 1 21 21 LYS HB2 H 1 1.65 . . 2 . . . . . . . . 5337 1 242 . 1 1 21 21 LYS HB3 H 1 1.45 . . 2 . . . . . . . . 5337 1 243 . 1 1 21 21 LYS HG2 H 1 1.37 . . 2 . . . . . . . . 5337 1 244 . 1 1 21 21 LYS HG3 H 1 1.44 . . 2 . . . . . . . . 5337 1 245 . 1 1 21 21 LYS HD2 H 1 1.75 . . 2 . . . . . . . . 5337 1 246 . 1 1 21 21 LYS C C 13 176.34 . . 1 . . . . . . . . 5337 1 247 . 1 1 21 21 LYS CA C 13 55.17 . . 1 . . . . . . . . 5337 1 248 . 1 1 21 21 LYS CB C 13 33.50 . . 1 . . . . . . . . 5337 1 249 . 1 1 21 21 LYS CG C 13 24.09 . . 1 . . . . . . . . 5337 1 250 . 1 1 21 21 LYS CD C 13 28.15 . . 1 . . . . . . . . 5337 1 251 . 1 1 21 21 LYS N N 15 121.33 . . 1 . . . . . . . . 5337 1 252 . 1 1 22 22 VAL H H 1 8.42 . . 1 . . . . . . . . 5337 1 253 . 1 1 22 22 VAL HA H 1 3.22 . . 1 . . . . . . . . 5337 1 254 . 1 1 22 22 VAL HB H 1 1.94 . . 1 . . . . . . . . 5337 1 255 . 1 1 22 22 VAL HG11 H 1 0.98 . . 2 . . . . . . . . 5337 1 256 . 1 1 22 22 VAL HG12 H 1 0.98 . . 2 . . . . . . . . 5337 1 257 . 1 1 22 22 VAL HG13 H 1 0.98 . . 2 . . . . . . . . 5337 1 258 . 1 1 22 22 VAL HG21 H 1 0.86 . . 2 . . . . . . . . 5337 1 259 . 1 1 22 22 VAL HG22 H 1 0.86 . . 2 . . . . . . . . 5337 1 260 . 1 1 22 22 VAL HG23 H 1 0.86 . . 2 . . . . . . . . 5337 1 261 . 1 1 22 22 VAL C C 13 177.43 . . 1 . . . . . . . . 5337 1 262 . 1 1 22 22 VAL CA C 13 65.71 . . 1 . . . . . . . . 5337 1 263 . 1 1 22 22 VAL CB C 13 30.86 . . 1 . . . . . . . . 5337 1 264 . 1 1 22 22 VAL CG1 C 13 21.59 . . 2 . . . . . . . . 5337 1 265 . 1 1 22 22 VAL CG2 C 13 22.53 . . 2 . . . . . . . . 5337 1 266 . 1 1 22 22 VAL N N 15 122.46 . . 1 . . . . . . . . 5337 1 267 . 1 1 23 23 GLY H H 1 8.83 . . 1 . . . . . . . . 5337 1 268 . 1 1 23 23 GLY HA2 H 1 4.54 . . 1 . . . . . . . . 5337 1 269 . 1 1 23 23 GLY HA3 H 1 3.56 . . 1 . . . . . . . . 5337 1 270 . 1 1 23 23 GLY C C 13 174.48 . . 1 . . . . . . . . 5337 1 271 . 1 1 23 23 GLY CA C 13 45.09 . . 1 . . . . . . . . 5337 1 272 . 1 1 23 23 GLY N N 15 116.85 . . 1 . . . . . . . . 5337 1 273 . 1 1 24 24 ASP H H 1 8.18 . . 1 . . . . . . . . 5337 1 274 . 1 1 24 24 ASP HA H 1 4.79 . . 1 . . . . . . . . 5337 1 275 . 1 1 24 24 ASP HB2 H 1 2.83 . . 2 . . . . . . . . 5337 1 276 . 1 1 24 24 ASP C C 13 178.99 . . 1 . . . . . . . . 5337 1 277 . 1 1 24 24 ASP CA C 13 54.70 . . 1 . . . . . . . . 5337 1 278 . 1 1 24 24 ASP CB C 13 41.56 . . 1 . . . . . . . . 5337 1 279 . 1 1 24 24 ASP N N 15 123.07 . . 1 . . . . . . . . 5337 1 280 . 1 1 25 25 SER H H 1 9.58 . . 1 . . . . . . . . 5337 1 281 . 1 1 25 25 SER HA H 1 5.75 . . 1 . . . . . . . . 5337 1 282 . 1 1 25 25 SER HB2 H 1 4.30 . . 2 . . . . . . . . 5337 1 283 . 1 1 25 25 SER HB3 H 1 4.04 . . 2 . . . . . . . . 5337 1 284 . 1 1 25 25 SER C C 13 176.65 . . 1 . . . . . . . . 5337 1 285 . 1 1 25 25 SER CA C 13 57.04 . . 1 . . . . . . . . 5337 1 286 . 1 1 25 25 SER CB C 13 66.28 . . 1 . . . . . . . . 5337 1 287 . 1 1 25 25 SER N N 15 120.94 . . 1 . . . . . . . . 5337 1 288 . 1 1 26 26 LEU H H 1 8.27 . . 1 . . . . . . . . 5337 1 289 . 1 1 26 26 LEU HA H 1 4.58 . . 1 . . . . . . . . 5337 1 290 . 1 1 26 26 LEU HB2 H 1 2.27 . . 2 . . . . . . . . 5337 1 291 . 1 1 26 26 LEU HB3 H 1 1.41 . . 2 . . . . . . . . 5337 1 292 . 1 1 26 26 LEU HG H 1 1.93 . . 1 . . . . . . . . 5337 1 293 . 1 1 26 26 LEU HD11 H 1 0.99 . . 2 . . . . . . . . 5337 1 294 . 1 1 26 26 LEU HD12 H 1 0.99 . . 2 . . . . . . . . 5337 1 295 . 1 1 26 26 LEU HD13 H 1 0.99 . . 2 . . . . . . . . 5337 1 296 . 1 1 26 26 LEU HD21 H 1 0.84 . . 2 . . . . . . . . 5337 1 297 . 1 1 26 26 LEU HD22 H 1 0.84 . . 2 . . . . . . . . 5337 1 298 . 1 1 26 26 LEU HD23 H 1 0.84 . . 2 . . . . . . . . 5337 1 299 . 1 1 26 26 LEU C C 13 178.68 . . 1 . . . . . . . . 5337 1 300 . 1 1 26 26 LEU CA C 13 57.98 . . 1 . . . . . . . . 5337 1 301 . 1 1 26 26 LEU CB C 13 41.18 . . 1 . . . . . . . . 5337 1 302 . 1 1 26 26 LEU CG C 13 26.01 . . 1 . . . . . . . . 5337 1 303 . 1 1 26 26 LEU CD1 C 13 24.15 . . 2 . . . . . . . . 5337 1 304 . 1 1 26 26 LEU CD2 C 13 23.27 . . 2 . . . . . . . . 5337 1 305 . 1 1 26 26 LEU N N 15 119.04 . . 1 . . . . . . . . 5337 1 306 . 1 1 27 27 LEU H H 1 7.24 . . 1 . . . . . . . . 5337 1 307 . 1 1 27 27 LEU C C 13 175.57 . . 1 . . . . . . . . 5337 1 308 . 1 1 27 27 LEU CA C 13 55.71 . . 1 . . . . . . . . 5337 1 309 . 1 1 27 27 LEU CB C 13 42.75 . . 1 . . . . . . . . 5337 1 310 . 1 1 27 27 LEU N N 15 116.56 . . 1 . . . . . . . . 5337 1 311 . 1 1 28 28 ASP H H 1 7.88 . . 1 . . . . . . . . 5337 1 312 . 1 1 28 28 ASP HA H 1 4.34 . . 1 . . . . . . . . 5337 1 313 . 1 1 28 28 ASP HB2 H 1 2.72 . . 2 . . . . . . . . 5337 1 314 . 1 1 28 28 ASP HB3 H 1 2.56 . . 2 . . . . . . . . 5337 1 315 . 1 1 28 28 ASP C C 13 178.21 . . 1 . . . . . . . . 5337 1 316 . 1 1 28 28 ASP CA C 13 57.98 . . 1 . . . . . . . . 5337 1 317 . 1 1 28 28 ASP CB C 13 40.34 . . 1 . . . . . . . . 5337 1 318 . 1 1 28 28 ASP N N 15 121.81 . . 1 . . . . . . . . 5337 1 319 . 1 1 29 29 VAL H H 1 7.82 . . 1 . . . . . . . . 5337 1 320 . 1 1 29 29 VAL HA H 1 3.79 . . 1 . . . . . . . . 5337 1 321 . 1 1 29 29 VAL HB H 1 2.32 . . 1 . . . . . . . . 5337 1 322 . 1 1 29 29 VAL HG11 H 1 1.18 . . 2 . . . . . . . . 5337 1 323 . 1 1 29 29 VAL HG12 H 1 1.18 . . 2 . . . . . . . . 5337 1 324 . 1 1 29 29 VAL HG13 H 1 1.18 . . 2 . . . . . . . . 5337 1 325 . 1 1 29 29 VAL HG21 H 1 0.90 . . 2 . . . . . . . . 5337 1 326 . 1 1 29 29 VAL HG22 H 1 0.90 . . 2 . . . . . . . . 5337 1 327 . 1 1 29 29 VAL HG23 H 1 0.90 . . 2 . . . . . . . . 5337 1 328 . 1 1 29 29 VAL C C 13 178.68 . . 1 . . . . . . . . 5337 1 329 . 1 1 29 29 VAL CA C 13 66.18 . . 1 . . . . . . . . 5337 1 330 . 1 1 29 29 VAL CB C 13 32.21 . . 1 . . . . . . . . 5337 1 331 . 1 1 29 29 VAL CG1 C 13 22.59 . . 2 . . . . . . . . 5337 1 332 . 1 1 29 29 VAL CG2 C 13 23.78 . . 2 . . . . . . . . 5337 1 333 . 1 1 29 29 VAL N N 15 117.05 . . 1 . . . . . . . . 5337 1 334 . 1 1 30 30 VAL H H 1 7.48 . . 1 . . . . . . . . 5337 1 335 . 1 1 30 30 VAL HA H 1 3.04 . . 1 . . . . . . . . 5337 1 336 . 1 1 30 30 VAL HB H 1 2.21 . . 1 . . . . . . . . 5337 1 337 . 1 1 30 30 VAL HG11 H 1 0.63 . . 2 . . . . . . . . 5337 1 338 . 1 1 30 30 VAL HG12 H 1 0.63 . . 2 . . . . . . . . 5337 1 339 . 1 1 30 30 VAL HG13 H 1 0.63 . . 2 . . . . . . . . 5337 1 340 . 1 1 30 30 VAL HG21 H 1 0.27 . . 2 . . . . . . . . 5337 1 341 . 1 1 30 30 VAL HG22 H 1 0.27 . . 2 . . . . . . . . 5337 1 342 . 1 1 30 30 VAL HG23 H 1 0.27 . . 2 . . . . . . . . 5337 1 343 . 1 1 30 30 VAL C C 13 177.90 . . 1 . . . . . . . . 5337 1 344 . 1 1 30 30 VAL CA C 13 67.12 . . 1 . . . . . . . . 5337 1 345 . 1 1 30 30 VAL CB C 13 32.28 . . 1 . . . . . . . . 5337 1 346 . 1 1 30 30 VAL CG1 C 13 20.65 . . 2 . . . . . . . . 5337 1 347 . 1 1 30 30 VAL CG2 C 13 23.78 . . 2 . . . . . . . . 5337 1 348 . 1 1 30 30 VAL N N 15 121.62 . . 1 . . . . . . . . 5337 1 349 . 1 1 31 31 VAL H H 1 8.42 . . 1 . . . . . . . . 5337 1 350 . 1 1 31 31 VAL HA H 1 3.77 . . 1 . . . . . . . . 5337 1 351 . 1 1 31 31 VAL HB H 1 2.16 . . 1 . . . . . . . . 5337 1 352 . 1 1 31 31 VAL HG11 H 1 0.90 . . 2 . . . . . . . . 5337 1 353 . 1 1 31 31 VAL HG12 H 1 0.90 . . 2 . . . . . . . . 5337 1 354 . 1 1 31 31 VAL HG13 H 1 0.90 . . 2 . . . . . . . . 5337 1 355 . 1 1 31 31 VAL HG21 H 1 1.14 . . 2 . . . . . . . . 5337 1 356 . 1 1 31 31 VAL HG22 H 1 1.14 . . 2 . . . . . . . . 5337 1 357 . 1 1 31 31 VAL HG23 H 1 1.14 . . 2 . . . . . . . . 5337 1 358 . 1 1 31 31 VAL C C 13 180.85 . . 1 . . . . . . . . 5337 1 359 . 1 1 31 31 VAL CA C 13 66.42 . . 1 . . . . . . . . 5337 1 360 . 1 1 31 31 VAL CB C 13 32.09 . . 1 . . . . . . . . 5337 1 361 . 1 1 31 31 VAL CG1 C 13 21.15 . . 2 . . . . . . . . 5337 1 362 . 1 1 31 31 VAL CG2 C 13 21.61 . . 2 . . . . . . . . 5337 1 363 . 1 1 31 31 VAL N N 15 118.59 . . 1 . . . . . . . . 5337 1 364 . 1 1 32 32 GLU H H 1 9.16 . . 1 . . . . . . . . 5337 1 365 . 1 1 32 32 GLU HA H 1 4.09 . . 1 . . . . . . . . 5337 1 366 . 1 1 32 32 GLU HB2 H 1 2.07 . . 2 . . . . . . . . 5337 1 367 . 1 1 32 32 GLU HB3 H 1 2.12 . . 2 . . . . . . . . 5337 1 368 . 1 1 32 32 GLU HG2 H 1 2.42 . . 2 . . . . . . . . 5337 1 369 . 1 1 32 32 GLU HG3 H 1 2.34 . . 2 . . . . . . . . 5337 1 370 . 1 1 32 32 GLU C C 13 177.74 . . 1 . . . . . . . . 5337 1 371 . 1 1 32 32 GLU CA C 13 59.15 . . 1 . . . . . . . . 5337 1 372 . 1 1 32 32 GLU CB C 13 29.56 . . 1 . . . . . . . . 5337 1 373 . 1 1 32 32 GLU CG C 13 35.97 . . 1 . . . . . . . . 5337 1 374 . 1 1 32 32 GLU N N 15 120.39 . . 1 . . . . . . . . 5337 1 375 . 1 1 33 33 ASN H H 1 7.17 . . 1 . . . . . . . . 5337 1 376 . 1 1 33 33 ASN HA H 1 4.72 . . 1 . . . . . . . . 5337 1 377 . 1 1 33 33 ASN HB2 H 1 2.76 . . 2 . . . . . . . . 5337 1 378 . 1 1 33 33 ASN HB3 H 1 2.61 . . 2 . . . . . . . . 5337 1 379 . 1 1 33 33 ASN C C 13 173.08 . . 1 . . . . . . . . 5337 1 380 . 1 1 33 33 ASN CA C 13 53.53 . . 1 . . . . . . . . 5337 1 381 . 1 1 33 33 ASN CB C 13 39.85 . . 1 . . . . . . . . 5337 1 382 . 1 1 33 33 ASN N N 15 111.49 . . 1 . . . . . . . . 5337 1 383 . 1 1 34 34 ASN H H 1 7.86 . . 1 . . . . . . . . 5337 1 384 . 1 1 34 34 ASN HA H 1 4.36 . . 1 . . . . . . . . 5337 1 385 . 1 1 34 34 ASN HB2 H 1 2.96 . . 2 . . . . . . . . 5337 1 386 . 1 1 34 34 ASN HB3 H 1 2.60 . . 2 . . . . . . . . 5337 1 387 . 1 1 34 34 ASN C C 13 174.79 . . 1 . . . . . . . . 5337 1 388 . 1 1 34 34 ASN CA C 13 53.99 . . 1 . . . . . . . . 5337 1 389 . 1 1 34 34 ASN CB C 13 37.58 . . 1 . . . . . . . . 5337 1 390 . 1 1 34 34 ASN N N 15 117.61 . . 1 . . . . . . . . 5337 1 391 . 1 1 35 35 LEU H H 1 7.83 . . 1 . . . . . . . . 5337 1 392 . 1 1 35 35 LEU HA H 1 4.06 . . 1 . . . . . . . . 5337 1 393 . 1 1 35 35 LEU HB2 H 1 1.27 . . 2 . . . . . . . . 5337 1 394 . 1 1 35 35 LEU HG H 1 1.68 . . 1 . . . . . . . . 5337 1 395 . 1 1 35 35 LEU C C 13 178.09 . . 1 . . . . . . . . 5337 1 396 . 1 1 35 35 LEU CA C 13 55.40 . . 1 . . . . . . . . 5337 1 397 . 1 1 35 35 LEU CB C 13 42.23 . . 1 . . . . . . . . 5337 1 398 . 1 1 35 35 LEU CG C 13 26.59 . . 1 . . . . . . . . 5337 1 399 . 1 1 35 35 LEU N N 15 115.40 . . 1 . . . . . . . . 5337 1 400 . 1 1 36 36 ASP H H 1 8.58 . . 1 . . . . . . . . 5337 1 401 . 1 1 36 36 ASP HA H 1 4.59 . . 1 . . . . . . . . 5337 1 402 . 1 1 36 36 ASP HB2 H 1 2.69 . . 2 . . . . . . . . 5337 1 403 . 1 1 36 36 ASP HB3 H 1 2.60 . . 2 . . . . . . . . 5337 1 404 . 1 1 36 36 ASP C C 13 174.63 . . 1 . . . . . . . . 5337 1 405 . 1 1 36 36 ASP CA C 13 53.39 . . 1 . . . . . . . . 5337 1 406 . 1 1 36 36 ASP CB C 13 39.78 . . 1 . . . . . . . . 5337 1 407 . 1 1 36 36 ASP N N 15 122.81 . . 1 . . . . . . . . 5337 1 408 . 1 1 37 37 ILE H H 1 7.61 . . 1 . . . . . . . . 5337 1 409 . 1 1 37 37 ILE HA H 1 4.17 . . 1 . . . . . . . . 5337 1 410 . 1 1 37 37 ILE HB H 1 1.31 . . 1 . . . . . . . . 5337 1 411 . 1 1 37 37 ILE HG12 H 1 0.92 . . 2 . . . . . . . . 5337 1 412 . 1 1 37 37 ILE HG13 H 1 0.63 . . 2 . . . . . . . . 5337 1 413 . 1 1 37 37 ILE HG21 H 1 0.96 . . 1 . . . . . . . . 5337 1 414 . 1 1 37 37 ILE HG22 H 1 0.96 . . 1 . . . . . . . . 5337 1 415 . 1 1 37 37 ILE HG23 H 1 0.96 . . 1 . . . . . . . . 5337 1 416 . 1 1 37 37 ILE HD11 H 1 0.05 . . 1 . . . . . . . . 5337 1 417 . 1 1 37 37 ILE HD12 H 1 0.05 . . 1 . . . . . . . . 5337 1 418 . 1 1 37 37 ILE HD13 H 1 0.05 . . 1 . . . . . . . . 5337 1 419 . 1 1 37 37 ILE C C 13 175.88 . . 1 . . . . . . . . 5337 1 420 . 1 1 37 37 ILE CA C 13 60.09 . . 1 . . . . . . . . 5337 1 421 . 1 1 37 37 ILE CB C 13 38.71 . . 1 . . . . . . . . 5337 1 422 . 1 1 37 37 ILE CG1 C 13 25.65 . . 2 . . . . . . . . 5337 1 423 . 1 1 37 37 ILE CG2 C 13 18.78 . . 2 . . . . . . . . 5337 1 424 . 1 1 37 37 ILE CD1 C 13 12.53 . . 1 . . . . . . . . 5337 1 425 . 1 1 37 37 ILE N N 15 123.91 . . 1 . . . . . . . . 5337 1 426 . 1 1 38 38 ASP H H 1 8.56 . . 1 . . . . . . . . 5337 1 427 . 1 1 38 38 ASP HA H 1 4.37 . . 1 . . . . . . . . 5337 1 428 . 1 1 38 38 ASP HB2 H 1 2.70 . . 2 . . . . . . . . 5337 1 429 . 1 1 38 38 ASP HB3 H 1 2.56 . . 2 . . . . . . . . 5337 1 430 . 1 1 38 38 ASP C C 13 178.21 . . 1 . . . . . . . . 5337 1 431 . 1 1 38 38 ASP CA C 13 56.81 . . 1 . . . . . . . . 5337 1 432 . 1 1 38 38 ASP CB C 13 41.90 . . 1 . . . . . . . . 5337 1 433 . 1 1 38 38 ASP N N 15 127.48 . . 1 . . . . . . . . 5337 1 434 . 1 1 39 39 GLY H H 1 9.04 . . 1 . . . . . . . . 5337 1 435 . 1 1 39 39 GLY HA2 H 1 4.09 . . 2 . . . . . . . . 5337 1 436 . 1 1 39 39 GLY HA3 H 1 3.75 . . 2 . . . . . . . . 5337 1 437 . 1 1 39 39 GLY C C 13 174.01 . . 1 . . . . . . . . 5337 1 438 . 1 1 39 39 GLY CA C 13 46.03 . . 1 . . . . . . . . 5337 1 439 . 1 1 39 39 GLY N N 15 113.74 . . 1 . . . . . . . . 5337 1 440 . 1 1 40 40 PHE H H 1 7.67 . . 1 . . . . . . . . 5337 1 441 . 1 1 40 40 PHE HA H 1 4.68 . . 1 . . . . . . . . 5337 1 442 . 1 1 40 40 PHE HB2 H 1 3.14 . . 2 . . . . . . . . 5337 1 443 . 1 1 40 40 PHE HD1 H 1 6.86 . . 3 . . . . . . . . 5337 1 444 . 1 1 40 40 PHE HE1 H 1 7.05 . . 3 . . . . . . . . 5337 1 445 . 1 1 40 40 PHE HZ H 1 7.46 . . 1 . . . . . . . . 5337 1 446 . 1 1 40 40 PHE CA C 13 60.32 . . 1 . . . . . . . . 5337 1 447 . 1 1 40 40 PHE CB C 13 41.12 . . 1 . . . . . . . . 5337 1 448 . 1 1 40 40 PHE CD1 C 13 138.12 . . 3 . . . . . . . . 5337 1 449 . 1 1 40 40 PHE N N 15 120.86 . . 1 . . . . . . . . 5337 1 450 . 1 1 54 54 LEU H H 1 9.41 . . 1 . . . . . . . . 5337 1 451 . 1 1 54 54 LEU HA H 1 4.85 . . 1 . . . . . . . . 5337 1 452 . 1 1 54 54 LEU HB2 H 1 1.70 . . 2 . . . . . . . . 5337 1 453 . 1 1 54 54 LEU HB3 H 1 0.94 . . 2 . . . . . . . . 5337 1 454 . 1 1 54 54 LEU HG H 1 1.02 . . 1 . . . . . . . . 5337 1 455 . 1 1 54 54 LEU HD11 H 1 0.64 . . 2 . . . . . . . . 5337 1 456 . 1 1 54 54 LEU HD12 H 1 0.64 . . 2 . . . . . . . . 5337 1 457 . 1 1 54 54 LEU HD13 H 1 0.64 . . 2 . . . . . . . . 5337 1 458 . 1 1 54 54 LEU C C 13 173.55 . . 1 . . . . . . . . 5337 1 459 . 1 1 54 54 LEU CA C 13 53.89 . . 1 . . . . . . . . 5337 1 460 . 1 1 54 54 LEU CB C 13 49.63 . . 1 . . . . . . . . 5337 1 461 . 1 1 54 54 LEU CG C 13 28.15 . . 1 . . . . . . . . 5337 1 462 . 1 1 54 54 LEU CD1 C 13 25.13 . . 2 . . . . . . . . 5337 1 463 . 1 1 54 54 LEU N N 15 128.30 . . 1 . . . . . . . . 5337 1 464 . 1 1 55 55 ILE H H 1 8.53 . . 1 . . . . . . . . 5337 1 465 . 1 1 55 55 ILE HA H 1 4.53 . . 1 . . . . . . . . 5337 1 466 . 1 1 55 55 ILE HB H 1 1.41 . . 1 . . . . . . . . 5337 1 467 . 1 1 55 55 ILE HG12 H 1 1.28 . . 2 . . . . . . . . 5337 1 468 . 1 1 55 55 ILE HG13 H 1 0.96 . . 2 . . . . . . . . 5337 1 469 . 1 1 55 55 ILE HG21 H 1 0.87 . . 1 . . . . . . . . 5337 1 470 . 1 1 55 55 ILE HG22 H 1 0.87 . . 1 . . . . . . . . 5337 1 471 . 1 1 55 55 ILE HG23 H 1 0.87 . . 1 . . . . . . . . 5337 1 472 . 1 1 55 55 ILE C C 13 177.12 . . 1 . . . . . . . . 5337 1 473 . 1 1 55 55 ILE CA C 13 61.26 . . 1 . . . . . . . . 5337 1 474 . 1 1 55 55 ILE CB C 13 40.39 . . 1 . . . . . . . . 5337 1 475 . 1 1 55 55 ILE CG1 C 13 28.06 . . 2 . . . . . . . . 5337 1 476 . 1 1 55 55 ILE CG2 C 13 17.41 . . 2 . . . . . . . . 5337 1 477 . 1 1 55 55 ILE N N 15 119.75 . . 1 . . . . . . . . 5337 1 478 . 1 1 56 56 PHE H H 1 8.76 . . 1 . . . . . . . . 5337 1 479 . 1 1 56 56 PHE HA H 1 4.53 . . 1 . . . . . . . . 5337 1 480 . 1 1 56 56 PHE HB2 H 1 3.21 . . 2 . . . . . . . . 5337 1 481 . 1 1 56 56 PHE HB3 H 1 2.91 . . 2 . . . . . . . . 5337 1 482 . 1 1 56 56 PHE C C 13 175.47 . . 1 . . . . . . . . 5337 1 483 . 1 1 56 56 PHE CA C 13 58.47 . . 1 . . . . . . . . 5337 1 484 . 1 1 56 56 PHE CB C 13 43.53 . . 1 . . . . . . . . 5337 1 485 . 1 1 56 56 PHE N N 15 127.56 . . 1 . . . . . . . . 5337 1 486 . 1 1 57 57 GLU H H 1 9.05 . . 1 . . . . . . . . 5337 1 487 . 1 1 57 57 GLU HA H 1 4.34 . . 1 . . . . . . . . 5337 1 488 . 1 1 57 57 GLU HB2 H 1 2.05 . . 2 . . . . . . . . 5337 1 489 . 1 1 57 57 GLU HB3 H 1 1.93 . . 2 . . . . . . . . 5337 1 490 . 1 1 57 57 GLU HG2 H 1 2.36 . . 2 . . . . . . . . 5337 1 491 . 1 1 57 57 GLU HG3 H 1 2.27 . . 2 . . . . . . . . 5337 1 492 . 1 1 57 57 GLU C C 13 178.83 . . 1 . . . . . . . . 5337 1 493 . 1 1 57 57 GLU CA C 13 56.81 . . 1 . . . . . . . . 5337 1 494 . 1 1 57 57 GLU CB C 13 32.80 . . 1 . . . . . . . . 5337 1 495 . 1 1 57 57 GLU CG C 13 36.59 . . 1 . . . . . . . . 5337 1 496 . 1 1 57 57 GLU N N 15 118.84 . . 1 . . . . . . . . 5337 1 497 . 1 1 58 58 ASP H H 1 9.31 . . 1 . . . . . . . . 5337 1 498 . 1 1 58 58 ASP HA H 1 4.15 . . 1 . . . . . . . . 5337 1 499 . 1 1 58 58 ASP HB2 H 1 2.83 . . 2 . . . . . . . . 5337 1 500 . 1 1 58 58 ASP HB3 H 1 2.64 . . 2 . . . . . . . . 5337 1 501 . 1 1 58 58 ASP C C 13 177.48 . . 1 . . . . . . . . 5337 1 502 . 1 1 58 58 ASP CA C 13 59.15 . . 1 . . . . . . . . 5337 1 503 . 1 1 58 58 ASP CB C 13 41.65 . . 1 . . . . . . . . 5337 1 504 . 1 1 58 58 ASP N N 15 123.73 . . 1 . . . . . . . . 5337 1 505 . 1 1 59 59 HIS H H 1 8.53 . . 1 . . . . . . . . 5337 1 506 . 1 1 59 59 HIS HA H 1 4.52 . . 1 . . . . . . . . 5337 1 507 . 1 1 59 59 HIS HB2 H 1 3.22 . . 2 . . . . . . . . 5337 1 508 . 1 1 59 59 HIS HB3 H 1 3.11 . . 2 . . . . . . . . 5337 1 509 . 1 1 59 59 HIS HD2 H 1 7.85 . . 2 . . . . . . . . 5337 1 510 . 1 1 59 59 HIS HE1 H 1 6.77 . . 2 . . . . . . . . 5337 1 511 . 1 1 59 59 HIS C C 13 176.86 . . 1 . . . . . . . . 5337 1 512 . 1 1 59 59 HIS CA C 13 58.45 . . 1 . . . . . . . . 5337 1 513 . 1 1 59 59 HIS CB C 13 28.78 . . 1 . . . . . . . . 5337 1 514 . 1 1 59 59 HIS CD2 C 13 117.11 . . 1 . . . . . . . . 5337 1 515 . 1 1 59 59 HIS CE1 C 13 138.38 . . 1 . . . . . . . . 5337 1 516 . 1 1 59 59 HIS N N 15 114.01 . . 1 . . . . . . . . 5337 1 517 . 1 1 60 60 ILE H H 1 6.33 . . 1 . . . . . . . . 5337 1 518 . 1 1 60 60 ILE HA H 1 3.84 . . 1 . . . . . . . . 5337 1 519 . 1 1 60 60 ILE HB H 1 2.17 . . 1 . . . . . . . . 5337 1 520 . 1 1 60 60 ILE HG12 H 1 1.07 . . 2 . . . . . . . . 5337 1 521 . 1 1 60 60 ILE HG13 H 1 1.12 . . 2 . . . . . . . . 5337 1 522 . 1 1 60 60 ILE HG21 H 1 0.81 . . 1 . . . . . . . . 5337 1 523 . 1 1 60 60 ILE HG22 H 1 0.81 . . 1 . . . . . . . . 5337 1 524 . 1 1 60 60 ILE HG23 H 1 0.81 . . 1 . . . . . . . . 5337 1 525 . 1 1 60 60 ILE HD11 H 1 0.68 . . 1 . . . . . . . . 5337 1 526 . 1 1 60 60 ILE HD12 H 1 0.68 . . 1 . . . . . . . . 5337 1 527 . 1 1 60 60 ILE HD13 H 1 0.68 . . 1 . . . . . . . . 5337 1 528 . 1 1 60 60 ILE C C 13 177.90 . . 1 . . . . . . . . 5337 1 529 . 1 1 60 60 ILE CA C 13 59.85 . . 1 . . . . . . . . 5337 1 530 . 1 1 60 60 ILE CB C 13 36.65 . . 1 . . . . . . . . 5337 1 531 . 1 1 60 60 ILE CG1 C 13 25.03 . . 1 . . . . . . . . 5337 1 532 . 1 1 60 60 ILE CG2 C 13 17.22 . . 1 . . . . . . . . 5337 1 533 . 1 1 60 60 ILE CD1 C 13 9.11 . . 1 . . . . . . . . 5337 1 534 . 1 1 60 60 ILE N N 15 119.51 . . 1 . . . . . . . . 5337 1 535 . 1 1 61 61 TYR H H 1 8.70 . . 1 . . . . . . . . 5337 1 536 . 1 1 61 61 TYR HA H 1 3.59 . . 1 . . . . . . . . 5337 1 537 . 1 1 61 61 TYR HB2 H 1 3.05 . . 2 . . . . . . . . 5337 1 538 . 1 1 61 61 TYR HB3 H 1 2.87 . . 2 . . . . . . . . 5337 1 539 . 1 1 61 61 TYR HD1 H 1 6.75 . . 3 . . . . . . . . 5337 1 540 . 1 1 61 61 TYR HE1 H 1 6.60 . . 3 . . . . . . . . 5337 1 541 . 1 1 61 61 TYR C C 13 177.59 . . 1 . . . . . . . . 5337 1 542 . 1 1 61 61 TYR CA C 13 61.73 . . 1 . . . . . . . . 5337 1 543 . 1 1 61 61 TYR CB C 13 39.78 . . 1 . . . . . . . . 5337 1 544 . 1 1 61 61 TYR CD1 C 13 138.38 . . 3 . . . . . . . . 5337 1 545 . 1 1 61 61 TYR CE1 C 13 137.35 . . 3 . . . . . . . . 5337 1 546 . 1 1 61 61 TYR N N 15 119.86 . . 1 . . . . . . . . 5337 1 547 . 1 1 62 62 GLU H H 1 7.85 . . 1 . . . . . . . . 5337 1 548 . 1 1 62 62 GLU HA H 1 4.06 . . 1 . . . . . . . . 5337 1 549 . 1 1 62 62 GLU HB2 H 1 2.07 . . 2 . . . . . . . . 5337 1 550 . 1 1 62 62 GLU HB3 H 1 1.88 . . 2 . . . . . . . . 5337 1 551 . 1 1 62 62 GLU HG2 H 1 2.46 . . 2 . . . . . . . . 5337 1 552 . 1 1 62 62 GLU C C 13 176.50 . . 1 . . . . . . . . 5337 1 553 . 1 1 62 62 GLU CA C 13 57.98 . . 1 . . . . . . . . 5337 1 554 . 1 1 62 62 GLU CB C 13 30.15 . . 1 . . . . . . . . 5337 1 555 . 1 1 62 62 GLU CG C 13 35.34 . . 1 . . . . . . . . 5337 1 556 . 1 1 62 62 GLU N N 15 113.22 . . 1 . . . . . . . . 5337 1 557 . 1 1 63 63 LYS H H 1 7.23 . . 1 . . . . . . . . 5337 1 558 . 1 1 63 63 LYS HA H 1 4.42 . . 1 . . . . . . . . 5337 1 559 . 1 1 63 63 LYS HB2 H 1 2.07 . . 2 . . . . . . . . 5337 1 560 . 1 1 63 63 LYS HB3 H 1 1.75 . . 2 . . . . . . . . 5337 1 561 . 1 1 63 63 LYS HG2 H 1 1.66 . . 2 . . . . . . . . 5337 1 562 . 1 1 63 63 LYS HG3 H 1 1.40 . . 2 . . . . . . . . 5337 1 563 . 1 1 63 63 LYS HD2 H 1 1.64 . . 2 . . . . . . . . 5337 1 564 . 1 1 63 63 LYS HE2 H 1 3.05 . . 2 . . . . . . . . 5337 1 565 . 1 1 63 63 LYS C C 13 176.65 . . 1 . . . . . . . . 5337 1 566 . 1 1 63 63 LYS CA C 13 54.72 . . 1 . . . . . . . . 5337 1 567 . 1 1 63 63 LYS CB C 13 33.42 . . 1 . . . . . . . . 5337 1 568 . 1 1 63 63 LYS CG C 13 24.15 . . 1 . . . . . . . . 5337 1 569 . 1 1 63 63 LYS CD C 13 28.64 . . 1 . . . . . . . . 5337 1 570 . 1 1 63 63 LYS CE C 13 41.73 . . 1 . . . . . . . . 5337 1 571 . 1 1 63 63 LYS N N 15 115.99 . . 1 . . . . . . . . 5337 1 572 . 1 1 64 64 LEU H H 1 6.83 . . 1 . . . . . . . . 5337 1 573 . 1 1 64 64 LEU HA H 1 4.06 . . 1 . . . . . . . . 5337 1 574 . 1 1 64 64 LEU HB2 H 1 1.31 . . 2 . . . . . . . . 5337 1 575 . 1 1 64 64 LEU HB3 H 1 0.92 . . 2 . . . . . . . . 5337 1 576 . 1 1 64 64 LEU HG H 1 1.83 . . 1 . . . . . . . . 5337 1 577 . 1 1 64 64 LEU HD11 H 1 0.52 . . 2 . . . . . . . . 5337 1 578 . 1 1 64 64 LEU HD12 H 1 0.52 . . 2 . . . . . . . . 5337 1 579 . 1 1 64 64 LEU HD13 H 1 0.52 . . 2 . . . . . . . . 5337 1 580 . 1 1 64 64 LEU HD21 H 1 -0.02 . . 2 . . . . . . . . 5337 1 581 . 1 1 64 64 LEU HD22 H 1 -0.02 . . 2 . . . . . . . . 5337 1 582 . 1 1 64 64 LEU HD23 H 1 -0.02 . . 2 . . . . . . . . 5337 1 583 . 1 1 64 64 LEU C C 13 177.12 . . 1 . . . . . . . . 5337 1 584 . 1 1 64 64 LEU CA C 13 54.46 . . 1 . . . . . . . . 5337 1 585 . 1 1 64 64 LEU CB C 13 41.58 . . 1 . . . . . . . . 5337 1 586 . 1 1 64 64 LEU CG C 13 26.98 . . 1 . . . . . . . . 5337 1 587 . 1 1 64 64 LEU CD1 C 13 22.84 . . 2 . . . . . . . . 5337 1 588 . 1 1 64 64 LEU CD2 C 13 25.34 . . 2 . . . . . . . . 5337 1 589 . 1 1 64 64 LEU N N 15 119.80 . . 1 . . . . . . . . 5337 1 590 . 1 1 65 65 ASP H H 1 9.12 . . 1 . . . . . . . . 5337 1 591 . 1 1 65 65 ASP HA H 1 4.32 . . 1 . . . . . . . . 5337 1 592 . 1 1 65 65 ASP HB2 H 1 2.68 . . 2 . . . . . . . . 5337 1 593 . 1 1 65 65 ASP HB3 H 1 2.60 . . 2 . . . . . . . . 5337 1 594 . 1 1 65 65 ASP C C 13 175.41 . . 1 . . . . . . . . 5337 1 595 . 1 1 65 65 ASP CA C 13 54.70 . . 1 . . . . . . . . 5337 1 596 . 1 1 65 65 ASP CB C 13 41.03 . . 1 . . . . . . . . 5337 1 597 . 1 1 65 65 ASP N N 15 122.52 . . 1 . . . . . . . . 5337 1 598 . 1 1 66 66 ALA H H 1 8.20 . . 1 . . . . . . . . 5337 1 599 . 1 1 66 66 ALA HA H 1 4.00 . . 1 . . . . . . . . 5337 1 600 . 1 1 66 66 ALA HB1 H 1 1.36 . . 1 . . . . . . . . 5337 1 601 . 1 1 66 66 ALA HB2 H 1 1.36 . . 1 . . . . . . . . 5337 1 602 . 1 1 66 66 ALA HB3 H 1 1.36 . . 1 . . . . . . . . 5337 1 603 . 1 1 66 66 ALA C C 13 178.21 . . 1 . . . . . . . . 5337 1 604 . 1 1 66 66 ALA CA C 13 52.59 . . 1 . . . . . . . . 5337 1 605 . 1 1 66 66 ALA CB C 13 19.02 . . 1 . . . . . . . . 5337 1 606 . 1 1 66 66 ALA N N 15 122.31 . . 1 . . . . . . . . 5337 1 607 . 1 1 67 67 ILE H H 1 8.40 . . 1 . . . . . . . . 5337 1 608 . 1 1 67 67 ILE HA H 1 4.61 . . 1 . . . . . . . . 5337 1 609 . 1 1 67 67 ILE HB H 1 1.52 . . 1 . . . . . . . . 5337 1 610 . 1 1 67 67 ILE HG12 H 1 1.44 . . 2 . . . . . . . . 5337 1 611 . 1 1 67 67 ILE HG13 H 1 1.28 . . 2 . . . . . . . . 5337 1 612 . 1 1 67 67 ILE HG21 H 1 0.90 . . 1 . . . . . . . . 5337 1 613 . 1 1 67 67 ILE HG22 H 1 0.90 . . 1 . . . . . . . . 5337 1 614 . 1 1 67 67 ILE HG23 H 1 0.90 . . 1 . . . . . . . . 5337 1 615 . 1 1 67 67 ILE HD11 H 1 0.81 . . 1 . . . . . . . . 5337 1 616 . 1 1 67 67 ILE HD12 H 1 0.81 . . 1 . . . . . . . . 5337 1 617 . 1 1 67 67 ILE HD13 H 1 0.81 . . 1 . . . . . . . . 5337 1 618 . 1 1 67 67 ILE C C 13 176.65 . . 1 . . . . . . . . 5337 1 619 . 1 1 67 67 ILE CA C 13 63.14 . . 1 . . . . . . . . 5337 1 620 . 1 1 67 67 ILE CB C 13 39.33 . . 1 . . . . . . . . 5337 1 621 . 1 1 67 67 ILE CG1 C 13 28.06 . . 2 . . . . . . . . 5337 1 622 . 1 1 67 67 ILE N N 15 124.26 . . 1 . . . . . . . . 5337 1 623 . 1 1 68 68 THR H H 1 8.14 . . 1 . . . . . . . . 5337 1 624 . 1 1 68 68 THR HA H 1 4.57 . . 1 . . . . . . . . 5337 1 625 . 1 1 68 68 THR HB H 1 4.68 . . 1 . . . . . . . . 5337 1 626 . 1 1 68 68 THR HG21 H 1 1.23 . . 1 . . . . . . . . 5337 1 627 . 1 1 68 68 THR HG22 H 1 1.23 . . 1 . . . . . . . . 5337 1 628 . 1 1 68 68 THR HG23 H 1 1.23 . . 1 . . . . . . . . 5337 1 629 . 1 1 68 68 THR C C 13 175.72 . . 1 . . . . . . . . 5337 1 630 . 1 1 68 68 THR CA C 13 61.03 . . 1 . . . . . . . . 5337 1 631 . 1 1 68 68 THR CB C 13 72.28 . . 1 . . . . . . . . 5337 1 632 . 1 1 68 68 THR CG2 C 13 21.59 . . 1 . . . . . . . . 5337 1 633 . 1 1 68 68 THR N N 15 119.12 . . 1 . . . . . . . . 5337 1 634 . 1 1 69 69 ASP H H 1 9.06 . . 1 . . . . . . . . 5337 1 635 . 1 1 69 69 ASP HA H 1 4.28 . . 1 . . . . . . . . 5337 1 636 . 1 1 69 69 ASP HB2 H 1 2.67 . . 2 . . . . . . . . 5337 1 637 . 1 1 69 69 ASP HB3 H 1 2.56 . . 2 . . . . . . . . 5337 1 638 . 1 1 69 69 ASP C C 13 177.74 . . 1 . . . . . . . . 5337 1 639 . 1 1 69 69 ASP CA C 13 57.74 . . 1 . . . . . . . . 5337 1 640 . 1 1 69 69 ASP CB C 13 41.31 . . 1 . . . . . . . . 5337 1 641 . 1 1 69 69 ASP N N 15 123.64 . . 1 . . . . . . . . 5337 1 642 . 1 1 70 70 GLU H H 1 8.97 . . 1 . . . . . . . . 5337 1 643 . 1 1 70 70 GLU HA H 1 4.03 . . 1 . . . . . . . . 5337 1 644 . 1 1 70 70 GLU HB2 H 1 1.82 . . 2 . . . . . . . . 5337 1 645 . 1 1 70 70 GLU HG2 H 1 2.37 . . 2 . . . . . . . . 5337 1 646 . 1 1 70 70 GLU HG3 H 1 2.20 . . 2 . . . . . . . . 5337 1 647 . 1 1 70 70 GLU C C 13 179.45 . . 1 . . . . . . . . 5337 1 648 . 1 1 70 70 GLU CA C 13 60.56 . . 1 . . . . . . . . 5337 1 649 . 1 1 70 70 GLU CB C 13 28.54 . . 1 . . . . . . . . 5337 1 650 . 1 1 70 70 GLU CG C 13 36.65 . . 1 . . . . . . . . 5337 1 651 . 1 1 70 70 GLU N N 15 117.27 . . 1 . . . . . . . . 5337 1 652 . 1 1 71 71 GLU H H 1 7.53 . . 1 . . . . . . . . 5337 1 653 . 1 1 71 71 GLU HA H 1 4.09 . . 1 . . . . . . . . 5337 1 654 . 1 1 71 71 GLU HB2 H 1 2.23 . . 2 . . . . . . . . 5337 1 655 . 1 1 71 71 GLU HB3 H 1 2.08 . . 2 . . . . . . . . 5337 1 656 . 1 1 71 71 GLU HG2 H 1 2.84 . . 2 . . . . . . . . 5337 1 657 . 1 1 71 71 GLU C C 13 178.05 . . 1 . . . . . . . . 5337 1 658 . 1 1 71 71 GLU CA C 13 59.39 . . 1 . . . . . . . . 5337 1 659 . 1 1 71 71 GLU CB C 13 29.31 . . 1 . . . . . . . . 5337 1 660 . 1 1 71 71 GLU N N 15 119.54 . . 1 . . . . . . . . 5337 1 661 . 1 1 72 72 ASN H H 1 8.60 . . 1 . . . . . . . . 5337 1 662 . 1 1 72 72 ASN HA H 1 4.36 . . 1 . . . . . . . . 5337 1 663 . 1 1 72 72 ASN HB2 H 1 2.99 . . 2 . . . . . . . . 5337 1 664 . 1 1 72 72 ASN HB3 H 1 2.57 . . 2 . . . . . . . . 5337 1 665 . 1 1 72 72 ASN C C 13 177.12 . . 1 . . . . . . . . 5337 1 666 . 1 1 72 72 ASN CA C 13 57.04 . . 1 . . . . . . . . 5337 1 667 . 1 1 72 72 ASN CB C 13 39.81 . . 1 . . . . . . . . 5337 1 668 . 1 1 72 72 ASN N N 15 119.83 . . 1 . . . . . . . . 5337 1 669 . 1 1 73 73 ASP H H 1 8.32 . . 1 . . . . . . . . 5337 1 670 . 1 1 73 73 ASP HA H 1 4.32 . . 1 . . . . . . . . 5337 1 671 . 1 1 73 73 ASP HB2 H 1 2.69 . . 2 . . . . . . . . 5337 1 672 . 1 1 73 73 ASP HB3 H 1 2.59 . . 2 . . . . . . . . 5337 1 673 . 1 1 73 73 ASP C C 13 178.68 . . 1 . . . . . . . . 5337 1 674 . 1 1 73 73 ASP CA C 13 57.28 . . 1 . . . . . . . . 5337 1 675 . 1 1 73 73 ASP CB C 13 41.18 . . 1 . . . . . . . . 5337 1 676 . 1 1 73 73 ASP N N 15 117.14 . . 1 . . . . . . . . 5337 1 677 . 1 1 74 74 MET H H 1 7.03 . . 1 . . . . . . . . 5337 1 678 . 1 1 74 74 MET HA H 1 4.52 . . 1 . . . . . . . . 5337 1 679 . 1 1 74 74 MET HB2 H 1 2.26 . . 2 . . . . . . . . 5337 1 680 . 1 1 74 74 MET HG2 H 1 2.57 . . 2 . . . . . . . . 5337 1 681 . 1 1 74 74 MET HG3 H 1 2.50 . . 2 . . . . . . . . 5337 1 682 . 1 1 74 74 MET HE1 H 1 1.64 . . 1 . . . . . . . . 5337 1 683 . 1 1 74 74 MET HE2 H 1 1.64 . . 1 . . . . . . . . 5337 1 684 . 1 1 74 74 MET HE3 H 1 1.64 . . 1 . . . . . . . . 5337 1 685 . 1 1 74 74 MET C C 13 179.92 . . 1 . . . . . . . . 5337 1 686 . 1 1 74 74 MET CA C 13 55.64 . . 1 . . . . . . . . 5337 1 687 . 1 1 74 74 MET CB C 13 34.78 . . 1 . . . . . . . . 5337 1 688 . 1 1 74 74 MET CG C 13 32.22 . . 1 . . . . . . . . 5337 1 689 . 1 1 74 74 MET CE C 13 19.27 . . 1 . . . . . . . . 5337 1 690 . 1 1 74 74 MET N N 15 116.01 . . 1 . . . . . . . . 5337 1 691 . 1 1 75 75 LEU H H 1 8.86 . . 1 . . . . . . . . 5337 1 692 . 1 1 75 75 LEU HA H 1 3.76 . . 1 . . . . . . . . 5337 1 693 . 1 1 75 75 LEU HB2 H 1 1.75 . . 2 . . . . . . . . 5337 1 694 . 1 1 75 75 LEU HB3 H 1 1.60 . . 2 . . . . . . . . 5337 1 695 . 1 1 75 75 LEU HG H 1 1.74 . . 1 . . . . . . . . 5337 1 696 . 1 1 75 75 LEU HD11 H 1 0.93 . . 2 . . . . . . . . 5337 1 697 . 1 1 75 75 LEU HD12 H 1 0.93 . . 2 . . . . . . . . 5337 1 698 . 1 1 75 75 LEU HD13 H 1 0.93 . . 2 . . . . . . . . 5337 1 699 . 1 1 75 75 LEU HD21 H 1 0.87 . . 2 . . . . . . . . 5337 1 700 . 1 1 75 75 LEU HD22 H 1 0.87 . . 2 . . . . . . . . 5337 1 701 . 1 1 75 75 LEU HD23 H 1 0.87 . . 2 . . . . . . . . 5337 1 702 . 1 1 75 75 LEU C C 13 178.52 . . 1 . . . . . . . . 5337 1 703 . 1 1 75 75 LEU CA C 13 57.74 . . 1 . . . . . . . . 5337 1 704 . 1 1 75 75 LEU CB C 13 41.93 . . 1 . . . . . . . . 5337 1 705 . 1 1 75 75 LEU CG C 13 26.59 . . 1 . . . . . . . . 5337 1 706 . 1 1 75 75 LEU CD1 C 13 24.09 . . 2 . . . . . . . . 5337 1 707 . 1 1 75 75 LEU CD2 C 13 23.27 . . 2 . . . . . . . . 5337 1 708 . 1 1 75 75 LEU N N 15 123.93 . . 1 . . . . . . . . 5337 1 709 . 1 1 76 76 ASP H H 1 7.96 . . 1 . . . . . . . . 5337 1 710 . 1 1 76 76 ASP HA H 1 4.36 . . 1 . . . . . . . . 5337 1 711 . 1 1 76 76 ASP HB2 H 1 2.64 . . 2 . . . . . . . . 5337 1 712 . 1 1 76 76 ASP HB3 H 1 2.56 . . 2 . . . . . . . . 5337 1 713 . 1 1 76 76 ASP C C 13 177.59 . . 1 . . . . . . . . 5337 1 714 . 1 1 76 76 ASP CA C 13 56.81 . . 1 . . . . . . . . 5337 1 715 . 1 1 76 76 ASP CB C 13 41.71 . . 1 . . . . . . . . 5337 1 716 . 1 1 76 76 ASP N N 15 115.57 . . 1 . . . . . . . . 5337 1 717 . 1 1 77 77 LEU H H 1 7.06 . . 1 . . . . . . . . 5337 1 718 . 1 1 77 77 LEU HA H 1 4.36 . . 1 . . . . . . . . 5337 1 719 . 1 1 77 77 LEU HB2 H 1 1.66 . . 2 . . . . . . . . 5337 1 720 . 1 1 77 77 LEU HB3 H 1 1.44 . . 2 . . . . . . . . 5337 1 721 . 1 1 77 77 LEU HG H 1 1.52 . . 1 . . . . . . . . 5337 1 722 . 1 1 77 77 LEU HD11 H 1 0.88 . . 2 . . . . . . . . 5337 1 723 . 1 1 77 77 LEU HD12 H 1 0.88 . . 2 . . . . . . . . 5337 1 724 . 1 1 77 77 LEU HD13 H 1 0.88 . . 2 . . . . . . . . 5337 1 725 . 1 1 77 77 LEU HD21 H 1 0.47 . . 2 . . . . . . . . 5337 1 726 . 1 1 77 77 LEU HD22 H 1 0.47 . . 2 . . . . . . . . 5337 1 727 . 1 1 77 77 LEU HD23 H 1 0.47 . . 2 . . . . . . . . 5337 1 728 . 1 1 77 77 LEU C C 13 177.28 . . 1 . . . . . . . . 5337 1 729 . 1 1 77 77 LEU CA C 13 53.99 . . 1 . . . . . . . . 5337 1 730 . 1 1 77 77 LEU CB C 13 42.59 . . 1 . . . . . . . . 5337 1 731 . 1 1 77 77 LEU CG C 13 26.49 . . 1 . . . . . . . . 5337 1 732 . 1 1 77 77 LEU CD1 C 13 25.03 . . 2 . . . . . . . . 5337 1 733 . 1 1 77 77 LEU CD2 C 13 22.10 . . 2 . . . . . . . . 5337 1 734 . 1 1 77 77 LEU N N 15 116.73 . . 1 . . . . . . . . 5337 1 735 . 1 1 78 78 ALA H H 1 7.87 . . 1 . . . . . . . . 5337 1 736 . 1 1 78 78 ALA HA H 1 4.22 . . 1 . . . . . . . . 5337 1 737 . 1 1 78 78 ALA HB1 H 1 1.32 . . 1 . . . . . . . . 5337 1 738 . 1 1 78 78 ALA HB2 H 1 1.32 . . 1 . . . . . . . . 5337 1 739 . 1 1 78 78 ALA HB3 H 1 1.32 . . 1 . . . . . . . . 5337 1 740 . 1 1 78 78 ALA C C 13 177.12 . . 1 . . . . . . . . 5337 1 741 . 1 1 78 78 ALA CA C 13 52.35 . . 1 . . . . . . . . 5337 1 742 . 1 1 78 78 ALA CB C 13 19.41 . . 1 . . . . . . . . 5337 1 743 . 1 1 78 78 ALA N N 15 124.31 . . 1 . . . . . . . . 5337 1 744 . 1 1 79 79 TYR H H 1 8.33 . . 1 . . . . . . . . 5337 1 745 . 1 1 79 79 TYR HA H 1 4.47 . . 1 . . . . . . . . 5337 1 746 . 1 1 79 79 TYR HB2 H 1 2.89 . . 2 . . . . . . . . 5337 1 747 . 1 1 79 79 TYR HB3 H 1 3.14 . . 2 . . . . . . . . 5337 1 748 . 1 1 79 79 TYR HD1 H 1 7.07 . . 3 . . . . . . . . 5337 1 749 . 1 1 79 79 TYR HE1 H 1 6.74 . . 3 . . . . . . . . 5337 1 750 . 1 1 79 79 TYR C C 13 176.97 . . 1 . . . . . . . . 5337 1 751 . 1 1 79 79 TYR CA C 13 58.45 . . 1 . . . . . . . . 5337 1 752 . 1 1 79 79 TYR CB C 13 38.98 . . 1 . . . . . . . . 5337 1 753 . 1 1 79 79 TYR CD1 C 13 125.56 . . 3 . . . . . . . . 5337 1 754 . 1 1 79 79 TYR CE1 C 13 125.06 . . 3 . . . . . . . . 5337 1 755 . 1 1 79 79 TYR N N 15 123.06 . . 1 . . . . . . . . 5337 1 756 . 1 1 80 80 GLY H H 1 8.42 . . 1 . . . . . . . . 5337 1 757 . 1 1 80 80 GLY HA2 H 1 4.56 . . 2 . . . . . . . . 5337 1 758 . 1 1 80 80 GLY HA3 H 1 3.58 . . 2 . . . . . . . . 5337 1 759 . 1 1 80 80 GLY C C 13 174.63 . . 1 . . . . . . . . 5337 1 760 . 1 1 80 80 GLY CA C 13 46.26 . . 1 . . . . . . . . 5337 1 761 . 1 1 80 80 GLY N N 15 112.95 . . 1 . . . . . . . . 5337 1 762 . 1 1 81 81 LEU H H 1 7.24 . . 1 . . . . . . . . 5337 1 763 . 1 1 81 81 LEU HA H 1 3.87 . . 1 . . . . . . . . 5337 1 764 . 1 1 81 81 LEU HB2 H 1 1.53 . . 2 . . . . . . . . 5337 1 765 . 1 1 81 81 LEU HB3 H 1 1.66 . . 2 . . . . . . . . 5337 1 766 . 1 1 81 81 LEU HG H 1 1.48 . . 2 . . . . . . . . 5337 1 767 . 1 1 81 81 LEU HD11 H 1 0.87 . . 2 . . . . . . . . 5337 1 768 . 1 1 81 81 LEU HD12 H 1 0.87 . . 2 . . . . . . . . 5337 1 769 . 1 1 81 81 LEU HD13 H 1 0.87 . . 2 . . . . . . . . 5337 1 770 . 1 1 81 81 LEU HD21 H 1 0.81 . . 2 . . . . . . . . 5337 1 771 . 1 1 81 81 LEU HD22 H 1 0.81 . . 2 . . . . . . . . 5337 1 772 . 1 1 81 81 LEU HD23 H 1 0.81 . . 2 . . . . . . . . 5337 1 773 . 1 1 81 81 LEU C C 13 176.65 . . 1 . . . . . . . . 5337 1 774 . 1 1 81 81 LEU CA C 13 56.81 . . 1 . . . . . . . . 5337 1 775 . 1 1 81 81 LEU CB C 13 42.91 . . 1 . . . . . . . . 5337 1 776 . 1 1 81 81 LEU CG C 13 26.59 . . 1 . . . . . . . . 5337 1 777 . 1 1 81 81 LEU CD1 C 13 25.03 . . 2 . . . . . . . . 5337 1 778 . 1 1 81 81 LEU CD2 C 13 23.47 . . 2 . . . . . . . . 5337 1 779 . 1 1 81 81 LEU N N 15 118.40 . . 1 . . . . . . . . 5337 1 780 . 1 1 82 82 THR H H 1 8.87 . . 1 . . . . . . . . 5337 1 781 . 1 1 82 82 THR HA H 1 4.94 . . 1 . . . . . . . . 5337 1 782 . 1 1 82 82 THR HB H 1 4.40 . . 1 . . . . . . . . 5337 1 783 . 1 1 82 82 THR HG21 H 1 1.28 . . 1 . . . . . . . . 5337 1 784 . 1 1 82 82 THR HG22 H 1 1.28 . . 1 . . . . . . . . 5337 1 785 . 1 1 82 82 THR HG23 H 1 1.28 . . 1 . . . . . . . . 5337 1 786 . 1 1 82 82 THR C C 13 174.79 . . 1 . . . . . . . . 5337 1 787 . 1 1 82 82 THR CA C 13 60.09 . . 1 . . . . . . . . 5337 1 788 . 1 1 82 82 THR CB C 13 74.62 . . 1 . . . . . . . . 5337 1 789 . 1 1 82 82 THR CG2 C 13 21.28 . . 1 . . . . . . . . 5337 1 790 . 1 1 82 82 THR N N 15 117.74 . . 1 . . . . . . . . 5337 1 791 . 1 1 83 83 ASP H H 1 8.51 . . 1 . . . . . . . . 5337 1 792 . 1 1 83 83 ASP HA H 1 4.52 . . 1 . . . . . . . . 5337 1 793 . 1 1 83 83 ASP HB2 H 1 2.77 . . 2 . . . . . . . . 5337 1 794 . 1 1 83 83 ASP HB3 H 1 2.69 . . 2 . . . . . . . . 5337 1 795 . 1 1 83 83 ASP C C 13 176.06 . . 1 . . . . . . . . 5337 1 796 . 1 1 83 83 ASP CA C 13 54.23 . . 1 . . . . . . . . 5337 1 797 . 1 1 83 83 ASP CB C 13 39.78 . . 1 . . . . . . . . 5337 1 798 . 1 1 83 83 ASP N N 15 117.86 . . 1 . . . . . . . . 5337 1 799 . 1 1 84 84 ARG H H 1 8.33 . . 1 . . . . . . . . 5337 1 800 . 1 1 84 84 ARG HA H 1 4.27 . . 1 . . . . . . . . 5337 1 801 . 1 1 84 84 ARG HB2 H 1 2.07 . . 2 . . . . . . . . 5337 1 802 . 1 1 84 84 ARG HB3 H 1 1.94 . . 2 . . . . . . . . 5337 1 803 . 1 1 84 84 ARG HG2 H 1 1.65 . . 2 . . . . . . . . 5337 1 804 . 1 1 84 84 ARG HG3 H 1 1.58 . . 2 . . . . . . . . 5337 1 805 . 1 1 84 84 ARG HD2 H 1 3.08 . . 2 . . . . . . . . 5337 1 806 . 1 1 84 84 ARG C C 13 175.57 . . 1 . . . . . . . . 5337 1 807 . 1 1 84 84 ARG CA C 13 53.76 . . 1 . . . . . . . . 5337 1 808 . 1 1 84 84 ARG CB C 13 30.33 . . 1 . . . . . . . . 5337 1 809 . 1 1 84 84 ARG CG C 13 26.90 . . 1 . . . . . . . . 5337 1 810 . 1 1 84 84 ARG CD C 13 42.84 . . 1 . . . . . . . . 5337 1 811 . 1 1 84 84 ARG N N 15 119.76 . . 1 . . . . . . . . 5337 1 812 . 1 1 85 85 SER H H 1 7.04 . . 1 . . . . . . . . 5337 1 813 . 1 1 85 85 SER HA H 1 5.46 . . 1 . . . . . . . . 5337 1 814 . 1 1 85 85 SER HB2 H 1 4.02 . . 2 . . . . . . . . 5337 1 815 . 1 1 85 85 SER HB3 H 1 3.93 . . 2 . . . . . . . . 5337 1 816 . 1 1 85 85 SER HG H 1 11.36 . . 1 . . . . . . . . 5337 1 817 . 1 1 85 85 SER C C 13 174.48 . . 1 . . . . . . . . 5337 1 818 . 1 1 85 85 SER CA C 13 60.56 . . 1 . . . . . . . . 5337 1 819 . 1 1 85 85 SER CB C 13 65.48 . . 1 . . . . . . . . 5337 1 820 . 1 1 85 85 SER N N 15 120.06 . . 1 . . . . . . . . 5337 1 821 . 1 1 86 86 ARG H H 1 9.39 . . 1 . . . . . . . . 5337 1 822 . 1 1 86 86 ARG HA H 1 3.95 . . 1 . . . . . . . . 5337 1 823 . 1 1 86 86 ARG CA C 13 52.81 . . 1 . . . . . . . . 5337 1 824 . 1 1 86 86 ARG CB C 13 34.17 . . 1 . . . . . . . . 5337 1 825 . 1 1 86 86 ARG N N 15 118.24 . . 1 . . . . . . . . 5337 1 826 . 1 1 91 91 ILE HA H 1 4.25 . . 1 . . . . . . . . 5337 1 827 . 1 1 91 91 ILE C C 13 174.01 . . 1 . . . . . . . . 5337 1 828 . 1 1 91 91 ILE CA C 13 57.98 . . 1 . . . . . . . . 5337 1 829 . 1 1 91 91 ILE CB C 13 37.08 . . 1 . . . . . . . . 5337 1 830 . 1 1 92 92 CYS H H 1 8.12 . . 1 . . . . . . . . 5337 1 831 . 1 1 92 92 CYS HA H 1 4.98 . . 1 . . . . . . . . 5337 1 832 . 1 1 92 92 CYS HB2 H 1 2.69 . . 2 . . . . . . . . 5337 1 833 . 1 1 92 92 CYS HB3 H 1 2.38 . . 2 . . . . . . . . 5337 1 834 . 1 1 92 92 CYS C C 13 174.95 . . 1 . . . . . . . . 5337 1 835 . 1 1 92 92 CYS CA C 13 57.28 . . 1 . . . . . . . . 5337 1 836 . 1 1 92 92 CYS CB C 13 29.12 . . 1 . . . . . . . . 5337 1 837 . 1 1 92 92 CYS N N 15 123.53 . . 1 . . . . . . . . 5337 1 838 . 1 1 93 93 LEU H H 1 8.98 . . 1 . . . . . . . . 5337 1 839 . 1 1 93 93 LEU HA H 1 4.72 . . 1 . . . . . . . . 5337 1 840 . 1 1 93 93 LEU HB2 H 1 2.05 . . 2 . . . . . . . . 5337 1 841 . 1 1 93 93 LEU HB3 H 1 1.11 . . 2 . . . . . . . . 5337 1 842 . 1 1 93 93 LEU HG H 1 1.75 . . 1 . . . . . . . . 5337 1 843 . 1 1 93 93 LEU HD11 H 1 0.76 . . 2 . . . . . . . . 5337 1 844 . 1 1 93 93 LEU HD12 H 1 0.76 . . 2 . . . . . . . . 5337 1 845 . 1 1 93 93 LEU HD13 H 1 0.76 . . 2 . . . . . . . . 5337 1 846 . 1 1 93 93 LEU HD21 H 1 0.68 . . 2 . . . . . . . . 5337 1 847 . 1 1 93 93 LEU HD22 H 1 0.68 . . 2 . . . . . . . . 5337 1 848 . 1 1 93 93 LEU HD23 H 1 0.68 . . 2 . . . . . . . . 5337 1 849 . 1 1 93 93 LEU C C 13 178.83 . . 1 . . . . . . . . 5337 1 850 . 1 1 93 93 LEU CA C 13 55.40 . . 1 . . . . . . . . 5337 1 851 . 1 1 93 93 LEU CB C 13 42.90 . . 1 . . . . . . . . 5337 1 852 . 1 1 93 93 LEU CG C 13 28.78 . . 1 . . . . . . . . 5337 1 853 . 1 1 93 93 LEU CD1 C 13 25.03 . . 2 . . . . . . . . 5337 1 854 . 1 1 93 93 LEU N N 15 120.67 . . 1 . . . . . . . . 5337 1 855 . 1 1 94 94 THR H H 1 7.81 . . 1 . . . . . . . . 5337 1 856 . 1 1 94 94 THR HA H 1 4.68 . . 1 . . . . . . . . 5337 1 857 . 1 1 94 94 THR HB H 1 4.60 . . 1 . . . . . . . . 5337 1 858 . 1 1 94 94 THR HG21 H 1 1.22 . . 1 . . . . . . . . 5337 1 859 . 1 1 94 94 THR HG22 H 1 1.22 . . 1 . . . . . . . . 5337 1 860 . 1 1 94 94 THR HG23 H 1 1.22 . . 1 . . . . . . . . 5337 1 861 . 1 1 94 94 THR C C 13 175.26 . . 1 . . . . . . . . 5337 1 862 . 1 1 94 94 THR CA C 13 59.39 . . 1 . . . . . . . . 5337 1 863 . 1 1 94 94 THR CB C 13 71.65 . . 1 . . . . . . . . 5337 1 864 . 1 1 94 94 THR CG2 C 13 21.59 . . 1 . . . . . . . . 5337 1 865 . 1 1 94 94 THR N N 15 113.86 . . 1 . . . . . . . . 5337 1 866 . 1 1 95 95 LYS H H 1 9.19 . . 1 . . . . . . . . 5337 1 867 . 1 1 95 95 LYS HA H 1 3.87 . . 1 . . . . . . . . 5337 1 868 . 1 1 95 95 LYS HB2 H 1 1.85 . . 2 . . . . . . . . 5337 1 869 . 1 1 95 95 LYS HB3 H 1 1.56 . . 2 . . . . . . . . 5337 1 870 . 1 1 95 95 LYS HG2 H 1 1.48 . . 2 . . . . . . . . 5337 1 871 . 1 1 95 95 LYS HE2 H 1 3.02 . . 2 . . . . . . . . 5337 1 872 . 1 1 95 95 LYS HE3 H 1 2.74 . . 2 . . . . . . . . 5337 1 873 . 1 1 95 95 LYS C C 13 178.99 . . 1 . . . . . . . . 5337 1 874 . 1 1 95 95 LYS CA C 13 59.39 . . 1 . . . . . . . . 5337 1 875 . 1 1 95 95 LYS CB C 13 32.28 . . 1 . . . . . . . . 5337 1 876 . 1 1 95 95 LYS CG C 13 25.42 . . 1 . . . . . . . . 5337 1 877 . 1 1 95 95 LYS CE C 13 40.66 . . 1 . . . . . . . . 5337 1 878 . 1 1 95 95 LYS N N 15 121.13 . . 1 . . . . . . . . 5337 1 879 . 1 1 96 96 SER H H 1 8.10 . . 1 . . . . . . . . 5337 1 880 . 1 1 96 96 SER HA H 1 4.34 . . 1 . . . . . . . . 5337 1 881 . 1 1 96 96 SER HB2 H 1 3.93 . . 2 . . . . . . . . 5337 1 882 . 1 1 96 96 SER HB3 H 1 3.72 . . 2 . . . . . . . . 5337 1 883 . 1 1 96 96 SER C C 13 174.63 . . 1 . . . . . . . . 5337 1 884 . 1 1 96 96 SER CA C 13 60.32 . . 1 . . . . . . . . 5337 1 885 . 1 1 96 96 SER CB C 13 62.62 . . 1 . . . . . . . . 5337 1 886 . 1 1 96 96 SER N N 15 112.57 . . 1 . . . . . . . . 5337 1 887 . 1 1 97 97 MET H H 1 7.68 . . 1 . . . . . . . . 5337 1 888 . 1 1 97 97 MET HA H 1 4.11 . . 1 . . . . . . . . 5337 1 889 . 1 1 97 97 MET HB2 H 1 2.54 . . 2 . . . . . . . . 5337 1 890 . 1 1 97 97 MET HB3 H 1 2.07 . . 2 . . . . . . . . 5337 1 891 . 1 1 97 97 MET HG2 H 1 2.64 . . 2 . . . . . . . . 5337 1 892 . 1 1 97 97 MET HG3 H 1 2.51 . . 2 . . . . . . . . 5337 1 893 . 1 1 97 97 MET HE1 H 1 2.11 . . 1 . . . . . . . . 5337 1 894 . 1 1 97 97 MET HE2 H 1 2.11 . . 1 . . . . . . . . 5337 1 895 . 1 1 97 97 MET HE3 H 1 2.11 . . 1 . . . . . . . . 5337 1 896 . 1 1 97 97 MET C C 13 174.01 . . 1 . . . . . . . . 5337 1 897 . 1 1 97 97 MET CA C 13 56.67 . . 1 . . . . . . . . 5337 1 898 . 1 1 97 97 MET CB C 13 32.43 . . 1 . . . . . . . . 5337 1 899 . 1 1 97 97 MET CG C 13 33.92 . . 1 . . . . . . . . 5337 1 900 . 1 1 97 97 MET CE C 13 16.90 . . 1 . . . . . . . . 5337 1 901 . 1 1 97 97 MET N N 15 120.43 . . 1 . . . . . . . . 5337 1 902 . 1 1 98 98 ASP H H 1 7.23 . . 1 . . . . . . . . 5337 1 903 . 1 1 98 98 ASP HA H 1 4.41 . . 1 . . . . . . . . 5337 1 904 . 1 1 98 98 ASP HB2 H 1 2.69 . . 2 . . . . . . . . 5337 1 905 . 1 1 98 98 ASP HB3 H 1 2.56 . . 2 . . . . . . . . 5337 1 906 . 1 1 98 98 ASP C C 13 177.59 . . 1 . . . . . . . . 5337 1 907 . 1 1 98 98 ASP CA C 13 56.89 . . 1 . . . . . . . . 5337 1 908 . 1 1 98 98 ASP CB C 13 41.20 . . 1 . . . . . . . . 5337 1 909 . 1 1 98 98 ASP N N 15 117.90 . . 1 . . . . . . . . 5337 1 910 . 1 1 99 99 ASN H H 1 9.98 . . 1 . . . . . . . . 5337 1 911 . 1 1 99 99 ASN HA H 1 3.84 . . 1 . . . . . . . . 5337 1 912 . 1 1 99 99 ASN HB2 H 1 3.21 . . 2 . . . . . . . . 5337 1 913 . 1 1 99 99 ASN HB3 H 1 3.01 . . 2 . . . . . . . . 5337 1 914 . 1 1 99 99 ASN C C 13 174.32 . . 1 . . . . . . . . 5337 1 915 . 1 1 99 99 ASN CA C 13 55.75 . . 1 . . . . . . . . 5337 1 916 . 1 1 99 99 ASN CB C 13 38.53 . . 1 . . . . . . . . 5337 1 917 . 1 1 99 99 ASN N N 15 122.46 . . 1 . . . . . . . . 5337 1 918 . 1 1 100 100 MET H H 1 8.43 . . 1 . . . . . . . . 5337 1 919 . 1 1 100 100 MET HA H 1 4.64 . . 1 . . . . . . . . 5337 1 920 . 1 1 100 100 MET HB2 H 1 2.24 . . 2 . . . . . . . . 5337 1 921 . 1 1 100 100 MET HB3 H 1 2.04 . . 2 . . . . . . . . 5337 1 922 . 1 1 100 100 MET HG2 H 1 2.26 . . 2 . . . . . . . . 5337 1 923 . 1 1 100 100 MET HG3 H 1 1.69 . . 2 . . . . . . . . 5337 1 924 . 1 1 100 100 MET HE1 H 1 1.25 . . 1 . . . . . . . . 5337 1 925 . 1 1 100 100 MET HE2 H 1 1.25 . . 1 . . . . . . . . 5337 1 926 . 1 1 100 100 MET HE3 H 1 1.25 . . 1 . . . . . . . . 5337 1 927 . 1 1 100 100 MET C C 13 173.08 . . 1 . . . . . . . . 5337 1 928 . 1 1 100 100 MET CA C 13 56.57 . . 1 . . . . . . . . 5337 1 929 . 1 1 100 100 MET CB C 13 31.03 . . 1 . . . . . . . . 5337 1 930 . 1 1 100 100 MET CG C 13 33.47 . . 1 . . . . . . . . 5337 1 931 . 1 1 100 100 MET CE C 13 21.59 . . 1 . . . . . . . . 5337 1 932 . 1 1 100 100 MET N N 15 118.84 . . 1 . . . . . . . . 5337 1 933 . 1 1 101 101 THR H H 1 8.69 . . 1 . . . . . . . . 5337 1 934 . 1 1 101 101 THR HA H 1 5.41 . . 1 . . . . . . . . 5337 1 935 . 1 1 101 101 THR HB H 1 3.76 . . 1 . . . . . . . . 5337 1 936 . 1 1 101 101 THR HG21 H 1 0.96 . . 1 . . . . . . . . 5337 1 937 . 1 1 101 101 THR HG22 H 1 0.96 . . 1 . . . . . . . . 5337 1 938 . 1 1 101 101 THR HG23 H 1 0.96 . . 1 . . . . . . . . 5337 1 939 . 1 1 101 101 THR C C 13 176.19 . . 1 . . . . . . . . 5337 1 940 . 1 1 101 101 THR CA C 13 61.73 . . 1 . . . . . . . . 5337 1 941 . 1 1 101 101 THR CB C 13 70.85 . . 1 . . . . . . . . 5337 1 942 . 1 1 101 101 THR CG2 C 13 21.59 . . 1 . . . . . . . . 5337 1 943 . 1 1 101 101 THR N N 15 117.40 . . 1 . . . . . . . . 5337 1 944 . 1 1 102 102 VAL H H 1 9.13 . . 1 . . . . . . . . 5337 1 945 . 1 1 102 102 VAL HA H 1 4.60 . . 1 . . . . . . . . 5337 1 946 . 1 1 102 102 VAL HB H 1 1.36 . . 1 . . . . . . . . 5337 1 947 . 1 1 102 102 VAL HG11 H 1 0.13 . . 1 . . . . . . . . 5337 1 948 . 1 1 102 102 VAL HG12 H 1 0.13 . . 1 . . . . . . . . 5337 1 949 . 1 1 102 102 VAL HG13 H 1 0.13 . . 1 . . . . . . . . 5337 1 950 . 1 1 102 102 VAL HG21 H 1 0.02 . . 1 . . . . . . . . 5337 1 951 . 1 1 102 102 VAL HG22 H 1 0.02 . . 1 . . . . . . . . 5337 1 952 . 1 1 102 102 VAL HG23 H 1 0.02 . . 1 . . . . . . . . 5337 1 953 . 1 1 102 102 VAL C C 13 173.39 . . 1 . . . . . . . . 5337 1 954 . 1 1 102 102 VAL CA C 13 58.21 . . 1 . . . . . . . . 5337 1 955 . 1 1 102 102 VAL CB C 13 34.54 . . 1 . . . . . . . . 5337 1 956 . 1 1 102 102 VAL CG1 C 13 23.47 . . 1 . . . . . . . . 5337 1 957 . 1 1 102 102 VAL CG2 C 13 19.72 . . 1 . . . . . . . . 5337 1 958 . 1 1 102 102 VAL N N 15 123.36 . . 1 . . . . . . . . 5337 1 959 . 1 1 103 103 ARG H H 1 8.41 . . 1 . . . . . . . . 5337 1 960 . 1 1 103 103 ARG HA H 1 4.33 . . 1 . . . . . . . . 5337 1 961 . 1 1 103 103 ARG HB2 H 1 1.63 . . 2 . . . . . . . . 5337 1 962 . 1 1 103 103 ARG HB3 H 1 1.39 . . 2 . . . . . . . . 5337 1 963 . 1 1 103 103 ARG HG2 H 1 1.72 . . 2 . . . . . . . . 5337 1 964 . 1 1 103 103 ARG HD2 H 1 3.00 . . 2 . . . . . . . . 5337 1 965 . 1 1 103 103 ARG CA C 13 54.46 . . 1 . . . . . . . . 5337 1 966 . 1 1 103 103 ARG CB C 13 33.97 . . 1 . . . . . . . . 5337 1 967 . 1 1 103 103 ARG N N 15 120.75 . . 1 . . . . . . . . 5337 1 968 . 1 1 104 104 VAL H H 1 8.44 . . 1 . . . . . . . . 5337 1 969 . 1 1 104 104 VAL HA H 1 4.47 . . 1 . . . . . . . . 5337 1 970 . 1 1 104 104 VAL HB H 1 1.86 . . 1 . . . . . . . . 5337 1 971 . 1 1 104 104 VAL HG11 H 1 0.98 . . 2 . . . . . . . . 5337 1 972 . 1 1 104 104 VAL HG12 H 1 0.98 . . 2 . . . . . . . . 5337 1 973 . 1 1 104 104 VAL HG13 H 1 0.98 . . 2 . . . . . . . . 5337 1 974 . 1 1 104 104 VAL HG21 H 1 0.79 . . 2 . . . . . . . . 5337 1 975 . 1 1 104 104 VAL HG22 H 1 0.79 . . 2 . . . . . . . . 5337 1 976 . 1 1 104 104 VAL HG23 H 1 0.79 . . 2 . . . . . . . . 5337 1 977 . 1 1 104 104 VAL C C 13 176.34 . . 1 . . . . . . . . 5337 1 978 . 1 1 104 104 VAL CA C 13 59.62 . . 1 . . . . . . . . 5337 1 979 . 1 1 104 104 VAL CB C 13 32.75 . . 1 . . . . . . . . 5337 1 980 . 1 1 104 104 VAL N N 15 124.07 . . 1 . . . . . . . . 5337 1 981 . 1 1 105 105 PRO HA H 1 4.28 . . 1 . . . . . . . . 5337 1 982 . 1 1 105 105 PRO C C 13 176.19 . . 1 . . . . . . . . 5337 1 983 . 1 1 105 105 PRO CA C 13 62.90 . . 1 . . . . . . . . 5337 1 984 . 1 1 105 105 PRO CB C 13 32.26 . . 1 . . . . . . . . 5337 1 985 . 1 1 106 106 GLU H H 1 8.63 . . 1 . . . . . . . . 5337 1 986 . 1 1 106 106 GLU HA H 1 4.22 . . 1 . . . . . . . . 5337 1 987 . 1 1 106 106 GLU HB3 H 1 2.05 . . 2 . . . . . . . . 5337 1 988 . 1 1 106 106 GLU HG2 H 1 2.29 . . 2 . . . . . . . . 5337 1 989 . 1 1 106 106 GLU C C 13 176.34 . . 1 . . . . . . . . 5337 1 990 . 1 1 106 106 GLU CA C 13 57.28 . . 1 . . . . . . . . 5337 1 991 . 1 1 106 106 GLU CB C 13 30.87 . . 1 . . . . . . . . 5337 1 992 . 1 1 106 106 GLU CG C 13 36.59 . . 1 . . . . . . . . 5337 1 993 . 1 1 106 106 GLU N N 15 120.92 . . 1 . . . . . . . . 5337 1 994 . 1 1 107 107 THR H H 1 8.34 . . 1 . . . . . . . . 5337 1 995 . 1 1 107 107 THR HA H 1 4.34 . . 1 . . . . . . . . 5337 1 996 . 1 1 107 107 THR HB H 1 4.08 . . 1 . . . . . . . . 5337 1 997 . 1 1 107 107 THR HG21 H 1 1.12 . . 1 . . . . . . . . 5337 1 998 . 1 1 107 107 THR HG22 H 1 1.12 . . 1 . . . . . . . . 5337 1 999 . 1 1 107 107 THR HG23 H 1 1.12 . . 1 . . . . . . . . 5337 1 1000 . 1 1 107 107 THR C C 13 174.01 . . 1 . . . . . . . . 5337 1 1001 . 1 1 107 107 THR CA C 13 61.26 . . 1 . . . . . . . . 5337 1 1002 . 1 1 107 107 THR CB C 13 70.25 . . 1 . . . . . . . . 5337 1 1003 . 1 1 107 107 THR CG2 C 13 21.28 . . 1 . . . . . . . . 5337 1 1004 . 1 1 107 107 THR N N 15 114.31 . . 1 . . . . . . . . 5337 1 1005 . 1 1 108 108 VAL H H 1 7.78 . . 1 . . . . . . . . 5337 1 1006 . 1 1 108 108 VAL HA H 1 3.92 . . 1 . . . . . . . . 5337 1 1007 . 1 1 108 108 VAL HB H 1 1.86 . . 1 . . . . . . . . 5337 1 1008 . 1 1 108 108 VAL HG11 H 1 1.08 . . 2 . . . . . . . . 5337 1 1009 . 1 1 108 108 VAL HG12 H 1 1.08 . . 2 . . . . . . . . 5337 1 1010 . 1 1 108 108 VAL HG13 H 1 1.08 . . 2 . . . . . . . . 5337 1 1011 . 1 1 108 108 VAL HG21 H 1 0.79 . . 2 . . . . . . . . 5337 1 1012 . 1 1 108 108 VAL HG22 H 1 0.79 . . 2 . . . . . . . . 5337 1 1013 . 1 1 108 108 VAL HG23 H 1 0.79 . . 2 . . . . . . . . 5337 1 1014 . 1 1 108 108 VAL C C 13 175.27 . . 1 . . . . . . . . 5337 1 1015 . 1 1 108 108 VAL CA C 13 61.73 . . 1 . . . . . . . . 5337 1 1016 . 1 1 108 108 VAL CB C 13 33.25 . . 1 . . . . . . . . 5337 1 1017 . 1 1 108 108 VAL CG1 C 13 17.53 . . 1 . . . . . . . . 5337 1 1018 . 1 1 108 108 VAL CG2 C 13 20.97 . . 1 . . . . . . . . 5337 1 1019 . 1 1 108 108 VAL N N 15 122.11 . . 1 . . . . . . . . 5337 1 1020 . 1 1 109 109 ALA H H 1 8.25 . . 1 . . . . . . . . 5337 1 1021 . 1 1 109 109 ALA HA H 1 4.21 . . 1 . . . . . . . . 5337 1 1022 . 1 1 109 109 ALA HB1 H 1 1.33 . . 1 . . . . . . . . 5337 1 1023 . 1 1 109 109 ALA HB2 H 1 1.33 . . 1 . . . . . . . . 5337 1 1024 . 1 1 109 109 ALA HB3 H 1 1.33 . . 1 . . . . . . . . 5337 1 1025 . 1 1 109 109 ALA C C 13 177.12 . . 1 . . . . . . . . 5337 1 1026 . 1 1 109 109 ALA CA C 13 52.71 . . 1 . . . . . . . . 5337 1 1027 . 1 1 109 109 ALA CB C 13 19.04 . . 1 . . . . . . . . 5337 1 1028 . 1 1 109 109 ALA N N 15 128.20 . . 1 . . . . . . . . 5337 1 1029 . 1 1 110 110 ASP H H 1 8.21 . . 1 . . . . . . . . 5337 1 1030 . 1 1 110 110 ASP HA H 1 4.50 . . 1 . . . . . . . . 5337 1 1031 . 1 1 110 110 ASP HB2 H 1 2.64 . . 2 . . . . . . . . 5337 1 1032 . 1 1 110 110 ASP HB3 H 1 2.56 . . 2 . . . . . . . . 5337 1 1033 . 1 1 110 110 ASP C C 13 174.95 . . 1 . . . . . . . . 5337 1 1034 . 1 1 110 110 ASP CA C 13 54.35 . . 1 . . . . . . . . 5337 1 1035 . 1 1 110 110 ASP CB C 13 41.37 . . 1 . . . . . . . . 5337 1 1036 . 1 1 110 110 ASP N N 15 121.38 . . 1 . . . . . . . . 5337 1 1037 . 1 1 111 111 ALA H H 1 7.82 . . 1 . . . . . . . . 5337 1 1038 . 1 1 111 111 ALA HA H 1 4.07 . . 1 . . . . . . . . 5337 1 1039 . 1 1 111 111 ALA HB1 H 1 1.29 . . 1 . . . . . . . . 5337 1 1040 . 1 1 111 111 ALA HB2 H 1 1.29 . . 1 . . . . . . . . 5337 1 1041 . 1 1 111 111 ALA HB3 H 1 1.29 . . 1 . . . . . . . . 5337 1 1042 . 1 1 111 111 ALA CA C 13 53.88 . . 1 . . . . . . . . 5337 1 1043 . 1 1 111 111 ALA CB C 13 20.55 . . 1 . . . . . . . . 5337 1 1044 . 1 1 111 111 ALA N N 15 129.40 . . 1 . . . . . . . . 5337 1 stop_ save_