data_15854 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15854 _Entry.Title ; NMR solution structure of the supramolecular adduct between a liver cytosolic bile acid binding protein and a bile acid-based Gd(III)-chelate ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-07-03 _Entry.Accession_date 2008-07-03 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'The first solution structure of the complex between a bile acid binding protein and a synthetic chelate of a bile acid adduct with Gd(III), a model for a new hepatospecific contrast agent, is reported' _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 Simona Tomaselli . . . 15854 2 Serena Zanzoni . . . 15854 3 Laura Ragona . . . 15854 4 Eliana Gianolio . . . 15854 5 Silvio Aime . . . 15854 6 Michael Assfalg . . . 15854 7 Henriette Molinari . . . 15854 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 15854 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'hepatospecific contrast agent' . 15854 HADDOCK . 15854 'Gd(III) bile acid adduct' . 15854 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15854 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 810 15854 '13C chemical shifts' 531 15854 '15N chemical shifts' 124 15854 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 2 . . 2010-05-27 2008-07-03 update BMRB 'update entity/assembly name' 15854 1 . . 2008-11-17 2008-07-03 original author 'original release' 15854 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JN3 'NMR solution structure of cl_BABP with two putative cholate ligands' 15854 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 15854 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18939814 _Citation.Full_citation . _Citation.Title ; Solution structure of the supramolecular adduct between a liver cytosolic bile acid binding protein and a bile acid-based gadolinium(III)-chelate, a potential hepatospecific magnetic resonance imaging contrast agent ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of Medicinal Chemistry' _Citation.Journal_volume 51 _Citation.Journal_issue 21 _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 6782 _Citation.Page_last 6792 _Citation.Year 2008 _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 Simona Tomaselli . . . 15854 1 2 Serena Zanzoni . . . 15854 1 3 Laura Ragona . . . 15854 1 4 Eliana Gianolio . . . 15854 1 5 Silvio Aime . . . 15854 1 6 Michael Assfalg . . . 15854 1 7 Henriette Molinari . . . 15854 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15854 _Assembly.ID 1 _Assembly.Name 'bile acid-based Gd(III)-chelate and bile acid protein complex' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A . yes native no no . . . 15854 1 2 'INOSINE 5'-TRIPHOSPHATE_1' 2 $entity_ITL B . no native no no . . . 15854 1 3 'INOSINE 5'-TRIPHOSPHATE_2' 2 $entity_ITL C . no native no no . . . 15854 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 15854 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Gd(III)-chelate _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AFSGTWQVYAQENYEEFLKA LALPEDLIKMARDIKPIVEI QQKGDDFVVTSKTPRQTVTN SFTLGKEADITTMDGKKLKC TVHLANGKLVTKSEKFSHEQ EVKGNEMVETITFGGVTLIR RSKRV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 125 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14100.300 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 15084 . cl-BABP . . . . . 100.00 125 100.00 100.00 1.94e-85 . . . . 15854 1 2 no BMRB 16309 . holo_T91C . . . . . 100.00 125 99.20 99.20 1.18e-84 . . . . 15854 1 3 no BMRB 16310 . cL-BABP_T91C . . . . . 100.00 125 99.20 99.20 1.18e-84 . . . . 15854 1 4 no BMRB 16458 . cL-BABP . . . . . 100.00 125 100.00 100.00 1.94e-85 . . . . 15854 1 5 no BMRB 17767 . cl_BABP . . . . . 100.00 125 99.20 99.20 1.18e-84 . . . . 15854 1 6 no PDB 1MVG . "Nmr Solution Structure Of Chicken Liver Basic Fatty Acid Binding Protein (Lb-Fabp)" . . . . . 100.00 125 100.00 100.00 1.94e-85 . . . . 15854 1 7 no PDB 1TVQ . "Crystal Structure Of Apo Chicken Liver Basic Fatty Acid Binding Protein (Or Bile Acid Binding Protein)" . . . . . 100.00 125 100.00 100.00 1.94e-85 . . . . 15854 1 8 no PDB 1TW4 . "Crystal Structure Of Chicken Liver Basic Fatty Acid Binding Protein (Bile Acid Binding Protein) Complexed With Cholic Acid" . . . . . 100.00 125 100.00 100.00 1.94e-85 . . . . 15854 1 9 no PDB 1ZRY . "Nmr Structural Analysis Of Apo Chicken Liver Bile Acid Binding Protein" . . . . . 100.00 125 100.00 100.00 1.94e-85 . . . . 15854 1 10 no PDB 2JN3 . "Nmr Structure Of Cl-Babp Complexed To Chenodeoxycholic Acid" . . . . . 100.00 125 100.00 100.00 1.94e-85 . . . . 15854 1 11 no PDB 2K62 . "Nmr Solution Structure Of The Supramolecular Adduct Between A Liver Cytosolic Bile Acid Binding Protein And A Bile Acid-Based G" . . . . . 100.00 125 100.00 100.00 1.94e-85 . . . . 15854 1 12 no PDB 2LFO . "Nmr Structure Of Cl-BabpSS COMPLEXED WITH GLYCOCHENODEOXYCHOLIC AND Glycocholic Acids" . . . . . 100.00 125 99.20 99.20 1.18e-84 . . . . 15854 1 13 no GB AAK58094 . "liver basic fatty acid binding protein [Gallus gallus]" . . . . . 100.00 126 99.20 99.20 1.03e-84 . . . . 15854 1 14 no GB ADE59142 . "liver basic fatty acid binding protein [synthetic construct]" . . . . . 100.00 135 99.20 99.20 1.22e-84 . . . . 15854 1 15 no GB ADE59143 . "liver basic fatty acid binding protein [synthetic construct]" . . . . . 100.00 135 100.00 100.00 1.84e-85 . . . . 15854 1 16 no GB ADE59144 . "liver basic fatty acid binding protein [synthetic construct]" . . . . . 100.00 135 100.00 100.00 1.84e-85 . . . . 15854 1 17 no GB ADE59145 . "liver basic fatty acid binding protein [synthetic construct]" . . . . . 100.00 135 100.00 100.00 1.84e-85 . . . . 15854 1 18 no PRF 2106165A . "fatty acid-binding protein [Gallus gallus]" . . . . . 100.00 125 100.00 100.00 1.94e-85 . . . . 15854 1 19 no REF NP_989965 . "fatty acid-binding protein, liver [Gallus gallus]" . . . . . 100.00 126 99.20 99.20 1.03e-84 . . . . 15854 1 20 no SP P80226 . "RecName: Full=Fatty acid-binding protein, liver; AltName: Full=Fatty acid-binding protein 1; AltName: Full=Liver basic FABP; Sh" . . . . . 100.00 126 100.00 100.00 1.42e-85 . . . . 15854 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 . ALA . 15854 1 2 . PHE . 15854 1 3 . SER . 15854 1 4 . GLY . 15854 1 5 . THR . 15854 1 6 . TRP . 15854 1 7 . GLN . 15854 1 8 . VAL . 15854 1 9 . TYR . 15854 1 10 . ALA . 15854 1 11 . GLN . 15854 1 12 . GLU . 15854 1 13 . ASN . 15854 1 14 . TYR . 15854 1 15 . GLU . 15854 1 16 . GLU . 15854 1 17 . PHE . 15854 1 18 . LEU . 15854 1 19 . LYS . 15854 1 20 . ALA . 15854 1 21 . LEU . 15854 1 22 . ALA . 15854 1 23 . LEU . 15854 1 24 . PRO . 15854 1 25 . GLU . 15854 1 26 . ASP . 15854 1 27 . LEU . 15854 1 28 . ILE . 15854 1 29 . LYS . 15854 1 30 . MET . 15854 1 31 . ALA . 15854 1 32 . ARG . 15854 1 33 . ASP . 15854 1 34 . ILE . 15854 1 35 . LYS . 15854 1 36 . PRO . 15854 1 37 . ILE . 15854 1 38 . VAL . 15854 1 39 . GLU . 15854 1 40 . ILE . 15854 1 41 . GLN . 15854 1 42 . GLN . 15854 1 43 . LYS . 15854 1 44 . GLY . 15854 1 45 . ASP . 15854 1 46 . ASP . 15854 1 47 . PHE . 15854 1 48 . VAL . 15854 1 49 . VAL . 15854 1 50 . THR . 15854 1 51 . SER . 15854 1 52 . LYS . 15854 1 53 . THR . 15854 1 54 . PRO . 15854 1 55 . ARG . 15854 1 56 . GLN . 15854 1 57 . THR . 15854 1 58 . VAL . 15854 1 59 . THR . 15854 1 60 . ASN . 15854 1 61 . SER . 15854 1 62 . PHE . 15854 1 63 . THR . 15854 1 64 . LEU . 15854 1 65 . GLY . 15854 1 66 . LYS . 15854 1 67 . GLU . 15854 1 68 . ALA . 15854 1 69 . ASP . 15854 1 70 . ILE . 15854 1 71 . THR . 15854 1 72 . THR . 15854 1 73 . MET . 15854 1 74 . ASP . 15854 1 75 . GLY . 15854 1 76 . LYS . 15854 1 77 . LYS . 15854 1 78 . LEU . 15854 1 79 . LYS . 15854 1 80 . CYS . 15854 1 81 . THR . 15854 1 82 . VAL . 15854 1 83 . HIS . 15854 1 84 . LEU . 15854 1 85 . ALA . 15854 1 86 . ASN . 15854 1 87 . GLY . 15854 1 88 . LYS . 15854 1 89 . LEU . 15854 1 90 . VAL . 15854 1 91 . THR . 15854 1 92 . LYS . 15854 1 93 . SER . 15854 1 94 . GLU . 15854 1 95 . LYS . 15854 1 96 . PHE . 15854 1 97 . SER . 15854 1 98 . HIS . 15854 1 99 . GLU . 15854 1 100 . GLN . 15854 1 101 . GLU . 15854 1 102 . VAL . 15854 1 103 . LYS . 15854 1 104 . GLY . 15854 1 105 . ASN . 15854 1 106 . GLU . 15854 1 107 . MET . 15854 1 108 . VAL . 15854 1 109 . GLU . 15854 1 110 . THR . 15854 1 111 . ILE . 15854 1 112 . THR . 15854 1 113 . PHE . 15854 1 114 . GLY . 15854 1 115 . GLY . 15854 1 116 . VAL . 15854 1 117 . THR . 15854 1 118 . LEU . 15854 1 119 . ILE . 15854 1 120 . ARG . 15854 1 121 . ARG . 15854 1 122 . SER . 15854 1 123 . LYS . 15854 1 124 . ARG . 15854 1 125 . VAL . 15854 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 15854 1 . PHE 2 2 15854 1 . SER 3 3 15854 1 . GLY 4 4 15854 1 . THR 5 5 15854 1 . TRP 6 6 15854 1 . GLN 7 7 15854 1 . VAL 8 8 15854 1 . TYR 9 9 15854 1 . ALA 10 10 15854 1 . GLN 11 11 15854 1 . GLU 12 12 15854 1 . ASN 13 13 15854 1 . TYR 14 14 15854 1 . GLU 15 15 15854 1 . GLU 16 16 15854 1 . PHE 17 17 15854 1 . LEU 18 18 15854 1 . LYS 19 19 15854 1 . ALA 20 20 15854 1 . LEU 21 21 15854 1 . ALA 22 22 15854 1 . LEU 23 23 15854 1 . PRO 24 24 15854 1 . GLU 25 25 15854 1 . ASP 26 26 15854 1 . LEU 27 27 15854 1 . ILE 28 28 15854 1 . LYS 29 29 15854 1 . MET 30 30 15854 1 . ALA 31 31 15854 1 . ARG 32 32 15854 1 . ASP 33 33 15854 1 . ILE 34 34 15854 1 . LYS 35 35 15854 1 . PRO 36 36 15854 1 . ILE 37 37 15854 1 . VAL 38 38 15854 1 . GLU 39 39 15854 1 . ILE 40 40 15854 1 . GLN 41 41 15854 1 . GLN 42 42 15854 1 . LYS 43 43 15854 1 . GLY 44 44 15854 1 . ASP 45 45 15854 1 . ASP 46 46 15854 1 . PHE 47 47 15854 1 . VAL 48 48 15854 1 . VAL 49 49 15854 1 . THR 50 50 15854 1 . SER 51 51 15854 1 . LYS 52 52 15854 1 . THR 53 53 15854 1 . PRO 54 54 15854 1 . ARG 55 55 15854 1 . GLN 56 56 15854 1 . THR 57 57 15854 1 . VAL 58 58 15854 1 . THR 59 59 15854 1 . ASN 60 60 15854 1 . SER 61 61 15854 1 . PHE 62 62 15854 1 . THR 63 63 15854 1 . LEU 64 64 15854 1 . GLY 65 65 15854 1 . LYS 66 66 15854 1 . GLU 67 67 15854 1 . ALA 68 68 15854 1 . ASP 69 69 15854 1 . ILE 70 70 15854 1 . THR 71 71 15854 1 . THR 72 72 15854 1 . MET 73 73 15854 1 . ASP 74 74 15854 1 . GLY 75 75 15854 1 . LYS 76 76 15854 1 . LYS 77 77 15854 1 . LEU 78 78 15854 1 . LYS 79 79 15854 1 . CYS 80 80 15854 1 . THR 81 81 15854 1 . VAL 82 82 15854 1 . HIS 83 83 15854 1 . LEU 84 84 15854 1 . ALA 85 85 15854 1 . ASN 86 86 15854 1 . GLY 87 87 15854 1 . LYS 88 88 15854 1 . LEU 89 89 15854 1 . VAL 90 90 15854 1 . THR 91 91 15854 1 . LYS 92 92 15854 1 . SER 93 93 15854 1 . GLU 94 94 15854 1 . LYS 95 95 15854 1 . PHE 96 96 15854 1 . SER 97 97 15854 1 . HIS 98 98 15854 1 . GLU 99 99 15854 1 . GLN 100 100 15854 1 . GLU 101 101 15854 1 . VAL 102 102 15854 1 . LYS 103 103 15854 1 . GLY 104 104 15854 1 . ASN 105 105 15854 1 . GLU 106 106 15854 1 . MET 107 107 15854 1 . VAL 108 108 15854 1 . GLU 109 109 15854 1 . THR 110 110 15854 1 . ILE 111 111 15854 1 . THR 112 112 15854 1 . PHE 113 113 15854 1 . GLY 114 114 15854 1 . GLY 115 115 15854 1 . VAL 116 116 15854 1 . THR 117 117 15854 1 . LEU 118 118 15854 1 . ILE 119 119 15854 1 . ARG 120 120 15854 1 . ARG 121 121 15854 1 . SER 122 122 15854 1 . LYS 123 123 15854 1 . ARG 124 124 15854 1 . VAL 125 125 15854 1 stop_ save_ save_entity_ITL _Entity.Sf_category entity _Entity.Sf_framecode entity_ITL _Entity.Entry_ID 15854 _Entity.ID 2 _Entity.BMRB_code ITL _Entity.Name '(3alpha,5alpha,8alpha)-3-[(N,N-bis{2-[bis(carboxymethyl)amino]ethyl}-L-gamma-glutamyl)amino]cholan-24-oic acid' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ITL _Entity.Nonpolymer_comp_label $chem_comp_ITL _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 822.982 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '(3alpha,5alpha,8alpha)-3-[(N,N-bis{2-[bis(carboxymethyl)amino]ethyl}-L-gamma-glutamyl)amino]cholan-24-oic acid' BMRB 15854 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '(3alpha,5alpha,8alpha)-3-[(N,N-bis{2-[bis(carboxymethyl)amino]ethyl}-L-gamma-glutamyl)amino]cholan-24-oic acid' BMRB 15854 2 ITL 'Three letter code' 15854 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ITL $chem_comp_ITL 15854 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ITL C1 15854 2 2 1 ITL C10 15854 2 3 1 ITL C11 15854 2 4 1 ITL C12 15854 2 5 1 ITL C13 15854 2 6 1 ITL C14 15854 2 7 1 ITL C15 15854 2 8 1 ITL C16 15854 2 9 1 ITL C17 15854 2 10 1 ITL C18 15854 2 11 1 ITL C19 15854 2 12 1 ITL C2 15854 2 13 1 ITL C20 15854 2 14 1 ITL C21 15854 2 15 1 ITL C22 15854 2 16 1 ITL C23 15854 2 17 1 ITL C24 15854 2 18 1 ITL C25 15854 2 19 1 ITL C26 15854 2 20 1 ITL C27 15854 2 21 1 ITL C28 15854 2 22 1 ITL C29 15854 2 23 1 ITL C3 15854 2 24 1 ITL C30 15854 2 25 1 ITL C31 15854 2 26 1 ITL C32 15854 2 27 1 ITL C33 15854 2 28 1 ITL C34 15854 2 29 1 ITL C35 15854 2 30 1 ITL C36 15854 2 31 1 ITL C37 15854 2 32 1 ITL C38 15854 2 33 1 ITL C39 15854 2 34 1 ITL C4 15854 2 35 1 ITL C40 15854 2 36 1 ITL C41 15854 2 37 1 ITL C5 15854 2 38 1 ITL C6 15854 2 39 1 ITL C7 15854 2 40 1 ITL C8 15854 2 41 1 ITL C9 15854 2 42 1 ITL H1 15854 2 43 1 ITL H11 15854 2 44 1 ITL H11A 15854 2 45 1 ITL H12 15854 2 46 1 ITL H12A 15854 2 47 1 ITL H14 15854 2 48 1 ITL H15 15854 2 49 1 ITL H15A 15854 2 50 1 ITL H16 15854 2 51 1 ITL H16A 15854 2 52 1 ITL H17 15854 2 53 1 ITL H18 15854 2 54 1 ITL H18A 15854 2 55 1 ITL H18B 15854 2 56 1 ITL H19 15854 2 57 1 ITL H19A 15854 2 58 1 ITL H19B 15854 2 59 1 ITL H1A 15854 2 60 1 ITL H2 15854 2 61 1 ITL H20 15854 2 62 1 ITL H21 15854 2 63 1 ITL H21A 15854 2 64 1 ITL H21B 15854 2 65 1 ITL H22 15854 2 66 1 ITL H22A 15854 2 67 1 ITL H23 15854 2 68 1 ITL H23A 15854 2 69 1 ITL H26 15854 2 70 1 ITL H26A 15854 2 71 1 ITL H27 15854 2 72 1 ITL H27A 15854 2 73 1 ITL H28 15854 2 74 1 ITL H28A 15854 2 75 1 ITL H29 15854 2 76 1 ITL H29A 15854 2 77 1 ITL H2A 15854 2 78 1 ITL H3 15854 2 79 1 ITL H30 15854 2 80 1 ITL H30A 15854 2 81 1 ITL H31 15854 2 82 1 ITL H31A 15854 2 83 1 ITL H33 15854 2 84 1 ITL H33A 15854 2 85 1 ITL H35 15854 2 86 1 ITL H37 15854 2 87 1 ITL H37A 15854 2 88 1 ITL H39 15854 2 89 1 ITL H39A 15854 2 90 1 ITL H4 15854 2 91 1 ITL H40 15854 2 92 1 ITL H40A 15854 2 93 1 ITL H4A 15854 2 94 1 ITL H5 15854 2 95 1 ITL H6 15854 2 96 1 ITL H6A 15854 2 97 1 ITL H7 15854 2 98 1 ITL H7A 15854 2 99 1 ITL H8 15854 2 100 1 ITL H9 15854 2 101 1 ITL HN4 15854 2 102 1 ITL HO1 15854 2 103 1 ITL HO10 15854 2 104 1 ITL HO12 15854 2 105 1 ITL HO13 15854 2 106 1 ITL HO7 15854 2 107 1 ITL HO8 15854 2 108 1 ITL N1 15854 2 109 1 ITL N2 15854 2 110 1 ITL N3 15854 2 111 1 ITL N4 15854 2 112 1 ITL O 15854 2 113 1 ITL O1 15854 2 114 1 ITL O10 15854 2 115 1 ITL O11 15854 2 116 1 ITL O12 15854 2 117 1 ITL O13 15854 2 118 1 ITL O2 15854 2 119 1 ITL O3 15854 2 120 1 ITL O4 15854 2 121 1 ITL O6 15854 2 122 1 ITL O7 15854 2 123 1 ITL O8 15854 2 124 1 ITL O9 15854 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 15854 _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 $entity_1 . 9031 organism . 'Gallus gallus' Chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . . . . . . 15854 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 15854 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . PET24D . . . . . . 15854 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ITL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ITL _Chem_comp.Entry_ID 15854 _Chem_comp.ID ITL _Chem_comp.Provenance PDB _Chem_comp.Name '(3alpha,5alpha,8alpha)-3-[(N,N-bis{2-[bis(carboxymethyl)amino]ethyl}-L-gamma-glutamyl)amino]cholan-24-oic acid' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ITL _Chem_comp.PDB_code ITL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ITL _Chem_comp.Number_atoms_all 124 _Chem_comp.Number_atoms_nh 58 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C41H66N4O13/c1-25(4-11-34(47)48)29-7-8-30-28-6-5-26-20-27(12-14-40(26,2)31(28)13-15-41(29,30)3)42-33(46)10-9-32(39(57)58)45(18-16-43(21-35(49)50)22-36(51)52)19-17-44(23-37(53)54)24-38(55)56/h25-32H,4-24H2,1-3H3,(H,42,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/t25-,26-,27+,28+,29-,30+,31+,32+,40+,41-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 'C41 H66 N4 O13' _Chem_comp.Formula_weight 822.982 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2K62 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC(=O)CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)C)C SMILES 'OpenEye OEToolkits' 1.5.0 15854 ITL C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)NC(=O)CC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15854 ITL C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NC(=O)CC[C@H](N(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 15854 ITL C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)NC(=O)CC[CH](N(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O)C(O)=O SMILES CACTVS 3.341 15854 ITL InChI=1S/C41H66N4O13/c1-25(4-11-34(47)48)29-7-8-30-28-6-5-26-20-27(12-14-40(26,2)31(28)13-15-41(29,30)3)42-33(46)10-9-32(39(57)58)45(18-16-43(21-35(49)50)22-36(51)52)19-17-44(23-37(53)54)24-38(55)56/h25-32H,4-24H2,1-3H3,(H,42,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/t25-,26-,27+,28+,29-,30+,31+,32+,40+,41-/m1/s1 InChI InChI 1.03 15854 ITL O=C(O)CN(CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)C(C(=O)O)CCC(=O)NC4CCC3(C(CCC2C1CCC(C1(C)CCC23)C(C)CCC(=O)O)C4)C SMILES ACDLabs 10.04 15854 ITL PXQUJGKQZDJTFX-OJQSLKCRSA-N InChIKey InChI 1.03 15854 ITL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-[bis[2-(bis(carboxymethyl)amino)ethyl]amino]-5-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxy-5-oxo-pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxo-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15854 ITL '(3alpha,5alpha,8alpha)-3-[(N,N-bis{2-[bis(carboxymethyl)amino]ethyl}-L-gamma-glutamyl)amino]cholan-24-oic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 15854 ITL 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 C8 C8 C8 C8 . C . . R 0 . . . 1 no no . . . . 8.953 . 1.048 . 2.387 . -5.616 -0.370 -1.234 1 . 15854 ITL C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 10.522 . 3.100 . 3.773 . -2.670 -0.240 -1.223 2 . 15854 ITL C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 10.152 . 1.787 . 4.465 . -3.477 -0.697 -2.483 3 . 15854 ITL O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 14.509 . 7.481 . 9.682 . 6.781 -5.647 0.620 4 . 15854 ITL N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 13.202 . 9.670 . 8.940 . 6.074 -3.285 -0.275 5 . 15854 ITL C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 9.929 . 5.261 . 1.894 . -2.440 -0.122 1.696 6 . 15854 ITL N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 16.298 . 6.419 . 8.304 . 6.749 3.121 -0.807 7 . 15854 ITL C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 9.449 . 4.149 . 4.075 . -2.357 -1.458 -0.350 8 . 15854 ITL O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 3.312 . -3.785 . -2.279 . -15.097 1.117 -0.301 9 . 15854 ITL C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . 3.685 . -3.046 . -3.214 . -14.002 0.353 -0.161 10 . 15854 ITL O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 3.075 . -2.848 . -4.286 . -14.112 -0.845 -0.046 11 . 15854 ITL C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . 5.014 . -2.314 . -3.026 . -12.636 0.989 -0.146 12 . 15854 ITL C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 5.080 . -1.663 . -1.642 . -11.571 -0.095 0.025 13 . 15854 ITL C20 C20 C20 C20 . C . . R 0 . . . 1 no no . . . . 6.433 . -0.985 . -1.423 . -10.184 0.550 0.040 14 . 15854 ITL C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 6.698 . 0.043 . -2.528 . -10.051 1.446 1.273 15 . 15854 ITL C17 C17 C17 C17 . C . . R 0 . . . 1 no no . . . . 6.484 . -0.317 . -0.047 . -9.113 -0.542 0.086 16 . 15854 ITL C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 6.231 . -1.273 . 1.125 . -9.248 -1.477 -1.142 17 . 15854 ITL C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 7.263 . -0.887 . 2.193 . -7.882 -1.431 -1.880 18 . 15854 ITL C14 C14 C14 C14 . C . . S 0 . . . 1 no no . . . . 7.648 . 0.532 . 1.781 . -6.908 -1.017 -0.772 19 . 15854 ITL C13 C13 C13 C13 . C . . R 0 . . . 1 no no . . . . 7.843 . 0.299 . 0.287 . -7.723 0.075 -0.029 20 . 15854 ITL C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 8.966 . -0.701 . 0.003 . -7.789 1.342 -0.884 21 . 15854 ITL C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 8.138 . 1.630 . -0.407 . -7.004 0.373 1.272 22 . 15854 ITL C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 9.437 . 2.189 . 0.181 . -5.635 0.974 0.911 23 . 15854 ITL C9 C9 C9 C9 . C . . S 0 . . . 1 no no . . . . 9.346 . 2.359 . 1.700 . -4.820 0.050 0.011 24 . 15854 ITL C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 8.843 . 1.234 . 3.901 . -4.786 -1.362 -2.049 25 . 15854 ITL C10 C10 C10 C10 . C . . S 0 . . . 1 no no . . . . 10.665 . 2.887 . 2.265 . -3.512 0.732 -0.392 26 . 15854 ITL C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 11.784 . 1.880 . 1.994 . -3.820 1.979 -1.222 27 . 15854 ITL C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 11.005 . 4.217 . 1.590 . -2.736 1.128 0.866 28 . 15854 ITL C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . 9.821 . 5.475 . 3.405 . -1.602 -1.098 0.867 29 . 15854 ITL N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . 11.128 . 5.916 . 3.912 . -0.336 -0.461 0.497 30 . 15854 ITL C41 C41 C41 C41 . C . . N 0 . . . 1 no no . . . . 11.694 . 7.061 . 3.538 . 0.708 -0.491 1.349 31 . 15854 ITL O O O O . O . . N 0 . . . 1 no no . . . . 11.175 . 7.863 . 2.760 . 0.599 -1.044 2.423 32 . 15854 ITL C40 C40 C40 C40 . C . . N 0 . . . 1 no no . . . . 13.057 . 7.334 . 4.174 . 2.010 0.164 0.968 33 . 15854 ITL C39 C39 C39 C39 . C . . N 0 . . . 1 no no . . . . 13.029 . 8.626 . 4.996 . 3.021 -0.012 2.103 34 . 15854 ITL C35 C35 C35 C35 . C . . S 0 . . . 1 no no . . . . 14.285 . 8.761 . 5.862 . 4.302 0.755 1.768 35 . 15854 ITL C36 C36 C36 C36 . C . . N 0 . . . 1 no no . . . . 14.403 . 10.178 . 6.423 . 5.258 0.668 2.931 36 . 15854 ITL O9 O9 O9 O9 . O . . N 0 . . . 1 no no . . . . 13.894 . 11.104 . 5.757 . 6.316 0.099 2.802 37 . 15854 ITL O8 O8 O8 O8 . O . . N 0 . . . 1 no no . . . . 15.003 . 10.298 . 7.514 . 4.933 1.222 4.109 38 . 15854 ITL N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 14.269 . 7.801 . 6.977 . 4.927 0.167 0.576 39 . 15854 ITL C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . 14.696 . 6.482 . 6.488 . 6.082 0.964 0.140 40 . 15854 ITL C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . 15.199 . 5.668 . 7.681 . 5.593 2.286 -0.457 41 . 15854 ITL C37 C37 C37 C37 . C . . N 0 . . . 1 no no . . . . 17.426 . 6.514 . 7.367 . 7.442 2.592 -1.990 42 . 15854 ITL C38 C38 C38 C38 . C . . N 0 . . . 1 no no . . . . 17.213 . 7.750 . 6.491 . 8.852 3.124 -2.026 43 . 15854 ITL O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . 17.546 . 7.673 . 5.289 . 9.240 3.867 -1.155 44 . 15854 ITL O10 O10 O10 O10 . O . . N 0 . . . 1 no no . . . . 16.708 . 8.745 . 7.053 . 9.677 2.772 -3.024 45 . 15854 ITL C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . 16.749 . 5.789 . 9.552 . 6.345 4.518 -1.015 46 . 15854 ITL C32 C32 C32 C32 . C . . N 0 . . . 1 no no . . . . 17.676 . 6.794 . 10.237 . 5.863 5.101 0.288 47 . 15854 ITL O13 O13 O13 O13 . O . . N 0 . . . 1 no no . . . . 18.479 . 6.358 . 11.089 . 5.441 6.374 0.339 48 . 15854 ITL O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 17.558 . 7.986 . 9.878 . 5.857 4.423 1.288 49 . 15854 ITL C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . 12.909 . 7.677 . 7.523 . 5.313 -1.230 0.817 50 . 15854 ITL C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . 12.357 . 9.053 . 7.906 . 5.577 -1.924 -0.520 51 . 15854 ITL C33 C33 C33 C33 . C . . N 0 . . . 1 no no . . . . 12.865 . 9.084 . 10.245 . 5.000 -4.157 0.218 52 . 15854 ITL C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . 13.445 . 7.672 . 10.312 . 5.589 -5.463 0.688 53 . 15854 ITL O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 12.826 . 6.828 . 10.994 . 4.789 -6.420 1.183 54 . 15854 ITL C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . 12.929 . 11.114 . 8.990 . 6.694 -3.845 -1.484 55 . 15854 ITL C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . 14.121 . 11.803 . 9.653 . 8.029 -3.186 -1.715 56 . 15854 ITL O12 O12 O12 O12 . O . . N 0 . . . 1 no no . . . . 13.962 . 12.976 . 10.054 . 8.726 -3.453 -2.831 57 . 15854 ITL O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 15.174 . 11.136 . 9.737 . 8.474 -2.417 -0.895 58 . 15854 ITL HN4 HN4 HN4 HN4 . H . . N 0 . . . 1 no no . . . . 11.612 . 5.332 . 4.564 . -0.249 -0.019 -0.362 59 . 15854 ITL H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 9.738 . 0.297 . 2.217 . -5.841 0.508 -1.841 60 . 15854 ITL H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 11.490 . 3.456 . 4.156 . -1.739 0.230 -1.538 61 . 15854 ITL H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 10.955 . 1.053 . 4.298 . -3.702 0.169 -3.104 62 . 15854 ITL H6A H6A H6A H6A . H . . N 0 . . . 1 no no . . . . 10.024 . 1.975 . 5.541 . -2.884 -1.410 -3.055 63 . 15854 ITL H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 10.198 . 6.212 . 1.410 . -1.892 0.153 2.597 64 . 15854 ITL H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 8.962 . 4.906 . 1.509 . -3.381 -0.597 1.973 65 . 15854 ITL H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 8.480 . 3.803 . 3.687 . -3.289 -1.928 -0.036 66 . 15854 ITL H4A H4A H4A H4A . H . . N 0 . . . 1 no no . . . . 9.380 . 4.297 . 5.163 . -1.764 -2.172 -0.921 67 . 15854 ITL HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . 2.480 . -4.185 . -2.503 . -15.951 0.664 -0.305 68 . 15854 ITL H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . 5.839 . -3.035 . -3.124 . -12.471 1.516 -1.086 69 . 15854 ITL H23A H23A H23A H23A . H . . N 0 . . . 0 no no . . . . 5.098 . -1.529 . -3.792 . -12.573 1.695 0.683 70 . 15854 ITL H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 4.284 . -0.908 . -1.563 . -11.736 -0.623 0.965 71 . 15854 ITL H22A H22A H22A H22A . H . . N 0 . . . 0 no no . . . . 4.949 . -2.444 . -0.878 . -11.634 -0.801 -0.803 72 . 15854 ITL H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 7.219 . -1.754 . -1.463 . -10.052 1.150 -0.860 73 . 15854 ITL H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 6.762 . 1.049 . -2.087 . -10.854 2.183 1.275 74 . 15854 ITL H21A H21A H21A H21A . H . . N 0 . . . 0 no no . . . . 7.646 . -0.197 . -3.032 . -10.117 0.836 2.174 75 . 15854 ITL H21B H21B H21B H21B . H . . N 0 . . . 0 no no . . . . 5.877 . 0.015 . -3.259 . -9.089 1.957 1.250 76 . 15854 ITL H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 5.690 . 0.438 . -0.143 . -9.197 -1.114 1.010 77 . 15854 ITL H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 5.207 . -1.159 . 1.510 . -9.463 -2.495 -0.815 78 . 15854 ITL H16A H16A H16A H16A . H . . N 0 . . . 0 no no . . . . 6.332 . -2.326 . 0.822 . -10.041 -1.120 -1.799 79 . 15854 ITL H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 6.836 . -0.918 . 3.206 . -7.623 -2.414 -2.274 80 . 15854 ITL H15A H15A H15A H15A . H . . N 0 . . . 0 no no . . . . 8.120 . -1.575 . 2.240 . -7.900 -0.690 -2.678 81 . 15854 ITL H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 6.911 . 1.284 . 2.098 . -6.695 -1.863 -0.118 82 . 15854 ITL H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . 8.981 . -0.941 . -1.070 . -8.379 2.099 -0.367 83 . 15854 ITL H18A H18A H18A H18A . H . . N 0 . . . 0 no no . . . . 9.931 . -0.261 . 0.294 . -6.780 1.720 -1.051 84 . 15854 ITL H18B H18B H18B H18B . H . . N 0 . . . 0 no no . . . . 8.793 . -1.620 . 0.582 . -8.254 1.111 -1.842 85 . 15854 ITL H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 8.252 . 1.473 . -1.490 . -7.580 1.088 1.859 86 . 15854 ITL H12A H12A H12A H12A . H . . N 0 . . . 0 no no . . . . 7.310 . 2.337 . -0.247 . -6.867 -0.548 1.839 87 . 15854 ITL H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 10.257 . 1.492 . -0.048 . -5.787 1.916 0.385 88 . 15854 ITL H11A H11A H11A H11A . H . . N 0 . . . 0 no no . . . . 9.618 . 3.178 . -0.265 . -5.077 1.165 1.828 89 . 15854 ITL H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 8.557 . 3.097 . 1.906 . -4.575 -0.856 0.565 90 . 15854 ITL H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 8.028 . 1.940 . 4.120 . -4.564 -2.237 -1.439 91 . 15854 ITL H7A H7A H7A H7A . H . . N 0 . . . 1 no no . . . . 8.636 . 0.259 . 4.367 . -5.347 -1.667 -2.932 92 . 15854 ITL H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 11.809 . 1.638 . 0.921 . -4.422 2.670 -0.631 93 . 15854 ITL H19A H19A H19A H19A . H . . N 0 . . . 0 no no . . . . 12.749 . 2.315 . 2.294 . -2.887 2.464 -1.509 94 . 15854 ITL H19B H19B H19B H19B . H . . N 0 . . . 0 no no . . . . 11.599 . 0.963 . 2.572 . -4.371 1.693 -2.118 95 . 15854 ITL H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 11.063 . 4.065 . 0.502 . -3.332 1.824 1.456 96 . 15854 ITL H1A H1A H1A H1A . H . . N 0 . . . 1 no no . . . . 11.970 . 4.577 . 1.976 . -1.798 1.605 0.579 97 . 15854 ITL H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 9.053 . 6.231 . 3.625 . -1.400 -1.993 1.455 98 . 15854 ITL H40 H40 H40 H40 . H . . N 0 . . . 1 no no . . . . 13.318 . 6.495 . 4.836 . 2.398 -0.299 0.061 99 . 15854 ITL H40A H40A H40A H40A . H . . N 0 . . . 0 no no . . . . 13.803 . 7.443 . 3.373 . 1.845 1.227 0.791 100 . 15854 ITL H39 H39 H39 H39 . H . . N 0 . . . 1 no no . . . . 12.976 . 9.484 . 4.309 . 2.598 0.375 3.030 101 . 15854 ITL H39A H39A H39A H39A . H . . N 0 . . . 0 no no . . . . 12.151 . 8.599 . 5.658 . 3.252 -1.071 2.223 102 . 15854 ITL H35 H35 H35 H35 . H . . N 0 . . . 1 no no . . . . 15.151 . 8.547 . 5.219 . 4.061 1.799 1.574 103 . 15854 ITL HO8 HO8 HO8 HO8 . H . . N 0 . . . 1 no no . . . . 15.017 . 11.213 . 7.769 . 5.578 1.140 4.825 104 . 15854 ITL H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . 13.848 . 5.966 . 6.014 . 6.727 1.168 0.995 105 . 15854 ITL H29A H29A H29A H29A . H . . N 0 . . . 0 no no . . . . 15.497 . 6.596 . 5.742 . 6.642 0.410 -0.614 106 . 15854 ITL H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . 15.558 . 4.685 . 7.342 . 4.976 2.808 0.274 107 . 15854 ITL H30A H30A H30A H30A . H . . N 0 . . . 0 no no . . . . 14.387 . 5.505 . 8.405 . 5.005 2.085 -1.352 108 . 15854 ITL H37 H37 H37 H37 . H . . N 0 . . . 1 no no . . . . 18.370 . 6.607 . 7.924 . 7.466 1.504 -1.940 109 . 15854 ITL H37A H37A H37A H37A . H . . N 0 . . . 0 no no . . . . 17.479 . 5.610 . 6.743 . 6.913 2.904 -2.890 110 . 15854 ITL HO10 HO10 HO10 HO10 . H . . N 0 . . . 0 no no . . . . 16.611 . 9.450 . 6.423 . 10.571 3.139 -3.005 111 . 15854 ITL H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 15.889 . 5.557 . 10.198 . 7.197 5.093 -1.377 112 . 15854 ITL H31A H31A H31A H31A . H . . N 0 . . . 0 no no . . . . 17.271 . 4.842 . 9.351 . 5.541 4.558 -1.750 113 . 15854 ITL HO13 HO13 HO13 HO13 . H . . N 0 . . . 0 no no . . . . 18.998 . 7.076 . 11.432 . 5.141 6.704 1.197 114 . 15854 ITL H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . 12.255 . 7.225 . 6.762 . 6.217 -1.257 1.426 115 . 15854 ITL H28A H28A H28A H28A . H . . N 0 . . . 0 no no . . . . 12.942 . 7.044 . 8.422 . 4.507 -1.744 1.341 116 . 15854 ITL H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . 11.335 . 8.938 . 8.295 . 6.322 -1.361 -1.081 117 . 15854 ITL H27A H27A H27A H27A . H . . N 0 . . . 0 no no . . . . 12.351 . 9.698 . 7.015 . 4.651 -1.974 -1.093 118 . 15854 ITL H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . 13.292 . 9.700 . 11.050 . 4.488 -3.670 1.048 119 . 15854 ITL H33A H33A H33A H33A . H . . N 0 . . . 0 no no . . . . 11.773 . 9.046 . 10.368 . 4.289 -4.348 -0.586 120 . 15854 ITL HO7 HO7 HO7 HO7 . H . . N 0 . . . 1 no no . . . . 13.288 . 5.998 . 10.967 . 5.212 -7.240 1.472 121 . 15854 ITL H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . 12.791 . 11.504 . 7.971 . 6.835 -4.918 -1.356 122 . 15854 ITL H26A H26A H26A H26A . H . . N 0 . . . 0 no no . . . . 12.011 . 11.307 . 9.565 . 6.046 -3.663 -2.341 123 . 15854 ITL HO12 HO12 HO12 HO12 . H . . N 0 . . . 0 no no . . . . 14.771 . 13.292 . 10.438 . 9.577 -3.007 -2.934 124 . 15854 ITL 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 C9 C8 no N 1 . 15854 ITL 2 . SING C14 C8 no N 2 . 15854 ITL 3 . SING C8 C7 no N 3 . 15854 ITL 4 . SING C8 H8 no N 4 . 15854 ITL 5 . SING C10 C5 no N 5 . 15854 ITL 6 . SING C5 C4 no N 6 . 15854 ITL 7 . SING C5 C6 no N 7 . 15854 ITL 8 . SING C5 H5 no N 8 . 15854 ITL 9 . SING C7 C6 no N 9 . 15854 ITL 10 . SING C6 H6 no N 10 . 15854 ITL 11 . SING C6 H6A no N 11 . 15854 ITL 12 . DOUB O6 C34 no N 12 . 15854 ITL 13 . SING C27 N1 no N 13 . 15854 ITL 14 . SING N1 C26 no N 14 . 15854 ITL 15 . SING N1 C33 no N 15 . 15854 ITL 16 . SING C1 C2 no N 16 . 15854 ITL 17 . SING C2 C3 no N 17 . 15854 ITL 18 . SING C2 H2 no N 18 . 15854 ITL 19 . SING C2 H2A no N 19 . 15854 ITL 20 . SING C37 N3 no N 20 . 15854 ITL 21 . SING C30 N3 no N 21 . 15854 ITL 22 . SING N3 C31 no N 22 . 15854 ITL 23 . SING C3 C4 no N 23 . 15854 ITL 24 . SING C4 H4 no N 24 . 15854 ITL 25 . SING C4 H4A no N 25 . 15854 ITL 26 . SING C24 O1 no N 26 . 15854 ITL 27 . SING O1 HO1 no N 27 . 15854 ITL 28 . DOUB O2 C24 no N 28 . 15854 ITL 29 . SING C24 C23 no N 29 . 15854 ITL 30 . SING C23 C22 no N 30 . 15854 ITL 31 . SING C23 H23 no N 31 . 15854 ITL 32 . SING C23 H23A no N 32 . 15854 ITL 33 . SING C22 C20 no N 33 . 15854 ITL 34 . SING C22 H22 no N 34 . 15854 ITL 35 . SING C22 H22A no N 35 . 15854 ITL 36 . SING C21 C20 no N 36 . 15854 ITL 37 . SING C20 C17 no N 37 . 15854 ITL 38 . SING C20 H20 no N 38 . 15854 ITL 39 . SING C21 H21 no N 39 . 15854 ITL 40 . SING C21 H21A no N 40 . 15854 ITL 41 . SING C21 H21B no N 41 . 15854 ITL 42 . SING C17 C13 no N 42 . 15854 ITL 43 . SING C17 C16 no N 43 . 15854 ITL 44 . SING C17 H17 no N 44 . 15854 ITL 45 . SING C16 C15 no N 45 . 15854 ITL 46 . SING C16 H16 no N 46 . 15854 ITL 47 . SING C16 H16A no N 47 . 15854 ITL 48 . SING C14 C15 no N 48 . 15854 ITL 49 . SING C15 H15 no N 49 . 15854 ITL 50 . SING C15 H15A no N 50 . 15854 ITL 51 . SING C13 C14 no N 51 . 15854 ITL 52 . SING C14 H14 no N 52 . 15854 ITL 53 . SING C12 C13 no N 53 . 15854 ITL 54 . SING C18 C13 no N 54 . 15854 ITL 55 . SING C18 H18 no N 55 . 15854 ITL 56 . SING C18 H18A no N 56 . 15854 ITL 57 . SING C18 H18B no N 57 . 15854 ITL 58 . SING C12 C11 no N 58 . 15854 ITL 59 . SING C12 H12 no N 59 . 15854 ITL 60 . SING C12 H12A no N 60 . 15854 ITL 61 . SING C11 C9 no N 61 . 15854 ITL 62 . SING C11 H11 no N 62 . 15854 ITL 63 . SING C11 H11A no N 63 . 15854 ITL 64 . SING C9 C10 no N 64 . 15854 ITL 65 . SING C9 H9 no N 65 . 15854 ITL 66 . SING C7 H7 no N 66 . 15854 ITL 67 . SING C7 H7A no N 67 . 15854 ITL 68 . SING C1 C10 no N 68 . 15854 ITL 69 . SING C19 C10 no N 69 . 15854 ITL 70 . SING C19 H19 no N 70 . 15854 ITL 71 . SING C19 H19A no N 71 . 15854 ITL 72 . SING C19 H19B no N 72 . 15854 ITL 73 . SING C1 H1 no N 73 . 15854 ITL 74 . SING C1 H1A no N 74 . 15854 ITL 75 . SING C3 N4 no N 75 . 15854 ITL 76 . SING C3 H3 no N 76 . 15854 ITL 77 . SING C41 N4 no N 77 . 15854 ITL 78 . SING N4 HN4 no N 78 . 15854 ITL 79 . DOUB O C41 no N 79 . 15854 ITL 80 . SING C41 C40 no N 80 . 15854 ITL 81 . SING C40 C39 no N 81 . 15854 ITL 82 . SING C40 H40 no N 82 . 15854 ITL 83 . SING C40 H40A no N 83 . 15854 ITL 84 . SING C39 C35 no N 84 . 15854 ITL 85 . SING C39 H39 no N 85 . 15854 ITL 86 . SING C39 H39A no N 86 . 15854 ITL 87 . SING C35 C36 no N 87 . 15854 ITL 88 . SING C35 N2 no N 88 . 15854 ITL 89 . SING C35 H35 no N 89 . 15854 ITL 90 . DOUB O9 C36 no N 90 . 15854 ITL 91 . SING C36 O8 no N 91 . 15854 ITL 92 . SING O8 HO8 no N 92 . 15854 ITL 93 . SING C29 N2 no N 93 . 15854 ITL 94 . SING N2 C28 no N 94 . 15854 ITL 95 . SING C29 C30 no N 95 . 15854 ITL 96 . SING C29 H29 no N 96 . 15854 ITL 97 . SING C29 H29A no N 97 . 15854 ITL 98 . SING C30 H30 no N 98 . 15854 ITL 99 . SING C30 H30A no N 99 . 15854 ITL 100 . SING C38 C37 no N 100 . 15854 ITL 101 . SING C37 H37 no N 101 . 15854 ITL 102 . SING C37 H37A no N 102 . 15854 ITL 103 . DOUB O11 C38 no N 103 . 15854 ITL 104 . SING C38 O10 no N 104 . 15854 ITL 105 . SING O10 HO10 no N 105 . 15854 ITL 106 . SING C31 C32 no N 106 . 15854 ITL 107 . SING C31 H31 no N 107 . 15854 ITL 108 . SING C31 H31A no N 108 . 15854 ITL 109 . DOUB O4 C32 no N 109 . 15854 ITL 110 . SING C32 O13 no N 110 . 15854 ITL 111 . SING O13 HO13 no N 111 . 15854 ITL 112 . SING C28 C27 no N 112 . 15854 ITL 113 . SING C28 H28 no N 113 . 15854 ITL 114 . SING C28 H28A no N 114 . 15854 ITL 115 . SING C27 H27 no N 115 . 15854 ITL 116 . SING C27 H27A no N 116 . 15854 ITL 117 . SING C33 C34 no N 117 . 15854 ITL 118 . SING C33 H33 no N 118 . 15854 ITL 119 . SING C33 H33A no N 119 . 15854 ITL 120 . SING C34 O7 no N 120 . 15854 ITL 121 . SING O7 HO7 no N 121 . 15854 ITL 122 . SING C26 C25 no N 122 . 15854 ITL 123 . SING C26 H26 no N 123 . 15854 ITL 124 . SING C26 H26A no N 124 . 15854 ITL 125 . DOUB C25 O3 no N 125 . 15854 ITL 126 . SING C25 O12 no N 126 . 15854 ITL 127 . SING O12 HO12 no N 127 . 15854 ITL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15854 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 15854 1 2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 15854 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15854 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15854 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID temperature 298 . K 15854 1 pH 7.2 . pH 15854 1 pressure 1 . atm 15854 1 'ionic strength' 30 . mM 15854 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15854 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 15854 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15854 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15854 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15854 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15854 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 15854 1 2 spectrometer_2 Bruker Avance . 900 . . . 15854 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 15854 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15854 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15854 1 3 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15854 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15854 _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 TSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 15854 1 C 13 TSP 'methyl carbon' . . . . ppm 0 internal direct 1 . . . . . . . . . 15854 1 N 15 TSP nitrogen . . . . ppm 0 internal direct 1 . . . . . . . . . 15854 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15854 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 15854 1 2 '3D 1H-15N NOESY' . . . 15854 1 3 '3D 1H-13C NOESY' . . . 15854 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.560 . . 1 . . . . 1 A HA . 15854 1 2 . 1 1 1 1 ALA HB1 H 1 1.420 . . 1 . . . . 1 A HB1 . 15854 1 3 . 1 1 1 1 ALA HB2 H 1 1.420 . . 1 . . . . 1 A HB1 . 15854 1 4 . 1 1 1 1 ALA HB3 H 1 1.420 . . 1 . . . . 1 A HB1 . 15854 1 5 . 1 1 1 1 ALA CA C 13 52.800 . . 1 . . . . 1 A CA . 15854 1 6 . 1 1 1 1 ALA CB C 13 18.800 . . 1 . . . . 1 A CB . 15854 1 7 . 1 1 2 2 PHE H H 1 8.500 . . 1 . . . . 2 F HN . 15854 1 8 . 1 1 2 2 PHE HA H 1 4.440 . . 1 . . . . 2 F HA . 15854 1 9 . 1 1 2 2 PHE HB2 H 1 3.064 . . 2 . . . . 2 F HB1 . 15854 1 10 . 1 1 2 2 PHE HB3 H 1 3.377 . . 2 . . . . 2 F HB2 . 15854 1 11 . 1 1 2 2 PHE HD1 H 1 7.360 . . 3 . . . . 2 F HD1 . 15854 1 12 . 1 1 2 2 PHE C C 13 175.800 . . 1 . . . . 2 F C . 15854 1 13 . 1 1 2 2 PHE CA C 13 61.060 . . 1 . . . . 2 F CA . 15854 1 14 . 1 1 2 2 PHE CB C 13 40.690 . . 1 . . . . 2 F CB . 15854 1 15 . 1 1 2 2 PHE CD1 C 13 131.92 . . 3 . . . . 2 F CD1 . 15854 1 16 . 1 1 2 2 PHE N N 15 115.730 . . 1 . . . . 2 F N . 15854 1 17 . 1 1 3 3 SER H H 1 8.110 . . 1 . . . . 3 S HN . 15854 1 18 . 1 1 3 3 SER HA H 1 4.500 . . 1 . . . . 3 S HA . 15854 1 19 . 1 1 3 3 SER HB2 H 1 3.960 . . 2 . . . . 3 S HB2 . 15854 1 20 . 1 1 3 3 SER C C 13 174.470 . . 1 . . . . 3 S C . 15854 1 21 . 1 1 3 3 SER CA C 13 59.890 . . 1 . . . . 3 S CA . 15854 1 22 . 1 1 3 3 SER CB C 13 60.610 . . 1 . . . . 3 S CB . 15854 1 23 . 1 1 3 3 SER N N 15 111.250 . . 1 . . . . 3 S N . 15854 1 24 . 1 1 4 4 GLY H H 1 9.130 . . 1 . . . . 4 G HN . 15854 1 25 . 1 1 4 4 GLY HA2 H 1 4.081 . . 2 . . . . 4 G HA1 . 15854 1 26 . 1 1 4 4 GLY HA3 H 1 3.896 . . 2 . . . . 4 G HA2 . 15854 1 27 . 1 1 4 4 GLY C C 13 170.770 . . 1 . . . . 4 G C . 15854 1 28 . 1 1 4 4 GLY CA C 13 44.040 . . 1 . . . . 4 G CA . 15854 1 29 . 1 1 4 4 GLY N N 15 111.720 . . 1 . . . . 4 G N . 15854 1 30 . 1 1 5 5 THR H H 1 8.306 . . 1 . . . . 5 T HN . 15854 1 31 . 1 1 5 5 THR HA H 1 4.980 . . 1 . . . . 5 T HA . 15854 1 32 . 1 1 5 5 THR HB H 1 3.930 . . 1 . . . . 5 T HB . 15854 1 33 . 1 1 5 5 THR HG21 H 1 1.162 . . 1 . . . . 5 T HG21 . 15854 1 34 . 1 1 5 5 THR HG22 H 1 1.162 . . 1 . . . . 5 T HG21 . 15854 1 35 . 1 1 5 5 THR HG23 H 1 1.162 . . 1 . . . . 5 T HG21 . 15854 1 36 . 1 1 5 5 THR C C 13 172.600 . . 1 . . . . 5 T C . 15854 1 37 . 1 1 5 5 THR CA C 13 62.800 . . 1 . . . . 5 T CA . 15854 1 38 . 1 1 5 5 THR CB C 13 68.690 . . 1 . . . . 5 T CB . 15854 1 39 . 1 1 5 5 THR CG2 C 13 22.330 . . 1 . . . . 5 T CG2 . 15854 1 40 . 1 1 5 5 THR N N 15 117.930 . . 1 . . . . 5 T N . 15854 1 41 . 1 1 6 6 TRP H H 1 9.590 . . 1 . . . . 6 W HN . 15854 1 42 . 1 1 6 6 TRP HA H 1 5.180 . . 1 . . . . 6 W HA . 15854 1 43 . 1 1 6 6 TRP HB2 H 1 3.140 . . 2 . . . . 6 W HB1 . 15854 1 44 . 1 1 6 6 TRP HB3 H 1 3.316 . . 2 . . . . 6 W HB2 . 15854 1 45 . 1 1 6 6 TRP HD1 H 1 7.110 . . 1 . . . . 6 W HD1 . 15854 1 46 . 1 1 6 6 TRP HE1 H 1 9.630 . . 1 . . . . 6 W HE1 . 15854 1 47 . 1 1 6 6 TRP HE3 H 1 6.990 . . 1 . . . . 6 W HE3 . 15854 1 48 . 1 1 6 6 TRP HH2 H 1 7.000 . . 1 . . . . 6 W HH2 . 15854 1 49 . 1 1 6 6 TRP HZ2 H 1 7.400 . . 1 . . . . 6 W HZ2 . 15854 1 50 . 1 1 6 6 TRP HZ3 H 1 6.800 . . 1 . . . . 6 W HZ3 . 15854 1 51 . 1 1 6 6 TRP C C 13 175.170 . . 1 . . . . 6 W C . 15854 1 52 . 1 1 6 6 TRP CA C 13 55.190 . . 1 . . . . 6 W CA . 15854 1 53 . 1 1 6 6 TRP CB C 13 31.720 . . 1 . . . . 6 W CB . 15854 1 54 . 1 1 6 6 TRP CD1 C 13 127.8 . . 1 . . . . 6 W CD1 . 15854 1 55 . 1 1 6 6 TRP CE3 C 13 118.2 . . 1 . . . . 6 W CE3 . 15854 1 56 . 1 1 6 6 TRP CH2 C 13 124 . . 1 . . . . 6 W CH2 . 15854 1 57 . 1 1 6 6 TRP CZ2 C 13 114.7 . . 1 . . . . 6 W CZ2 . 15854 1 58 . 1 1 6 6 TRP N N 15 127.530 . . 1 . . . . 6 W N . 15854 1 59 . 1 1 7 7 GLN H H 1 9.359 . . 1 . . . . 7 Q HN . 15854 1 60 . 1 1 7 7 GLN HA H 1 5.052 . . 1 . . . . 7 Q HA . 15854 1 61 . 1 1 7 7 GLN HB2 H 1 2.217 . . 2 . . . . 7 Q HB1 . 15854 1 62 . 1 1 7 7 GLN HB3 H 1 2.047 . . 2 . . . . 7 Q HB2 . 15854 1 63 . 1 1 7 7 GLN HE21 H 1 6.730 . . 2 . . . . 7 Q HE21 . 15854 1 64 . 1 1 7 7 GLN HE22 H 1 7.710 . . 2 . . . . 7 Q HE22 . 15854 1 65 . 1 1 7 7 GLN HG2 H 1 2.450 . . 2 . . . . 7 Q HG1 . 15854 1 66 . 1 1 7 7 GLN HG3 H 1 2.305 . . 2 . . . . 7 Q HG2 . 15854 1 67 . 1 1 7 7 GLN C C 13 175.870 . . 1 . . . . 7 Q C . 15854 1 68 . 1 1 7 7 GLN CA C 13 54.020 . . 1 . . . . 7 Q CA . 15854 1 69 . 1 1 7 7 GLN CB C 13 31.700 . . 1 . . . . 7 Q CB . 15854 1 70 . 1 1 7 7 GLN CG C 13 33.070 . . 1 . . . . 7 Q CG . 15854 1 71 . 1 1 7 7 GLN N N 15 122.500 . . 1 . . . . 7 Q N . 15854 1 72 . 1 1 7 7 GLN NE2 N 15 112.940 . . 1 . . . . 7 Q NE2 . 15854 1 73 . 1 1 8 8 VAL H H 1 8.590 . . 1 . . . . 8 V HN . 15854 1 74 . 1 1 8 8 VAL HA H 1 4.511 . . 1 . . . . 8 V HA . 15854 1 75 . 1 1 8 8 VAL HB H 1 2.060 . . 1 . . . . 8 V HB . 15854 1 76 . 1 1 8 8 VAL HG11 H 1 0.840 . . 2 . . . . 8 V HG11 . 15854 1 77 . 1 1 8 8 VAL HG12 H 1 0.840 . . 2 . . . . 8 V HG11 . 15854 1 78 . 1 1 8 8 VAL HG13 H 1 0.840 . . 2 . . . . 8 V HG11 . 15854 1 79 . 1 1 8 8 VAL HG21 H 1 0.970 . . 2 . . . . 8 V HG21 . 15854 1 80 . 1 1 8 8 VAL HG22 H 1 0.970 . . 2 . . . . 8 V HG21 . 15854 1 81 . 1 1 8 8 VAL HG23 H 1 0.970 . . 2 . . . . 8 V HG21 . 15854 1 82 . 1 1 8 8 VAL C C 13 175.850 . . 1 . . . . 8 V C . 15854 1 83 . 1 1 8 8 VAL CA C 13 63.420 . . 1 . . . . 8 V CA . 15854 1 84 . 1 1 8 8 VAL CB C 13 31.720 . . 1 . . . . 8 V CB . 15854 1 85 . 1 1 8 8 VAL CG1 C 13 20.560 . . 1 . . . . 8 V CG1 . 15854 1 86 . 1 1 8 8 VAL CG2 C 13 22.330 . . 1 . . . . 8 V CG2 . 15854 1 87 . 1 1 8 8 VAL N N 15 131.500 . . 1 . . . . 8 V N . 15854 1 88 . 1 1 9 9 TYR H H 1 9.595 . . 1 . . . . 9 Y HN . 15854 1 89 . 1 1 9 9 TYR HA H 1 5.184 . . 1 . . . . 9 Y HA . 15854 1 90 . 1 1 9 9 TYR HB2 H 1 2.889 . . 2 . . . . 9 Y HB1 . 15854 1 91 . 1 1 9 9 TYR HB3 H 1 3.442 . . 2 . . . . 9 Y HB2 . 15854 1 92 . 1 1 9 9 TYR HD1 H 1 7.160 . . 3 . . . . 9 Y HD1 . 15854 1 93 . 1 1 9 9 TYR HE1 H 1 6.837 . . 3 . . . . 9 Y HE1 . 15854 1 94 . 1 1 9 9 TYR C C 13 174.140 . . 1 . . . . 9 Y C . 15854 1 95 . 1 1 9 9 TYR CA C 13 56.370 . . 1 . . . . 9 Y CA . 15854 1 96 . 1 1 9 9 TYR CB C 13 40.530 . . 1 . . . . 9 Y CB . 15854 1 97 . 1 1 9 9 TYR CD1 C 13 134 . . 3 . . . . 9 Y CD1 . 15854 1 98 . 1 1 9 9 TYR CE1 C 13 118.17 . . 3 . . . . 9 Y CE1 . 15854 1 99 . 1 1 9 9 TYR N N 15 123.060 . . 1 . . . . 9 Y N . 15854 1 100 . 1 1 10 10 ALA H H 1 7.380 . . 1 . . . . 10 A HN . 15854 1 101 . 1 1 10 10 ALA HA H 1 4.720 . . 1 . . . . 10 A HA . 15854 1 102 . 1 1 10 10 ALA HB1 H 1 1.212 . . 1 . . . . 10 A HB1 . 15854 1 103 . 1 1 10 10 ALA HB2 H 1 1.212 . . 1 . . . . 10 A HB1 . 15854 1 104 . 1 1 10 10 ALA HB3 H 1 1.212 . . 1 . . . . 10 A HB1 . 15854 1 105 . 1 1 10 10 ALA C C 13 175.100 . . 1 . . . . 10 A C . 15854 1 106 . 1 1 10 10 ALA CA C 13 51.660 . . 1 . . . . 10 A CA . 15854 1 107 . 1 1 10 10 ALA CB C 13 22.330 . . 1 . . . . 10 A CB . 15854 1 108 . 1 1 10 10 ALA N N 15 125.830 . . 1 . . . . 10 A N . 15854 1 109 . 1 1 11 11 GLN H H 1 8.761 . . 1 . . . . 11 Q HN . 15854 1 110 . 1 1 11 11 GLN HA H 1 5.289 . . 1 . . . . 11 Q HA . 15854 1 111 . 1 1 11 11 GLN HB2 H 1 1.800 . . 2 . . . . 11 Q HB1 . 15854 1 112 . 1 1 11 11 GLN HB3 H 1 1.750 . . 2 . . . . 11 Q HB2 . 15854 1 113 . 1 1 11 11 GLN HG2 H 1 1.990 . . 2 . . . . 11 Q HG1 . 15854 1 114 . 1 1 11 11 GLN HG3 H 1 1.800 . . 2 . . . . 11 Q HG2 . 15854 1 115 . 1 1 11 11 GLN C C 13 174.400 . . 1 . . . . 11 Q C . 15854 1 116 . 1 1 11 11 GLN CA C 13 54.020 . . 1 . . . . 11 Q CA . 15854 1 117 . 1 1 11 11 GLN CB C 13 32.310 . . 1 . . . . 11 Q CB . 15854 1 118 . 1 1 11 11 GLN CG C 13 35.240 . . 1 . . . . 11 Q CG . 15854 1 119 . 1 1 11 11 GLN N N 15 118.530 . . 1 . . . . 11 Q N . 15854 1 120 . 1 1 12 12 GLU H H 1 9.353 . . 1 . . . . 12 E HN . 15854 1 121 . 1 1 12 12 GLU HA H 1 4.670 . . 1 . . . . 12 E HA . 15854 1 122 . 1 1 12 12 GLU HB2 H 1 1.988 . . 2 . . . . 12 E HB1 . 15854 1 123 . 1 1 12 12 GLU HB3 H 1 2.079 . . 2 . . . . 12 E HB2 . 15854 1 124 . 1 1 12 12 GLU HG2 H 1 2.174 . . 2 . . . . 12 E HG1 . 15854 1 125 . 1 1 12 12 GLU HG3 H 1 2.338 . . 2 . . . . 12 E HG2 . 15854 1 126 . 1 1 12 12 GLU C C 13 176.600 . . 1 . . . . 12 E C . 15854 1 127 . 1 1 12 12 GLU CA C 13 55.780 . . 1 . . . . 12 E CA . 15854 1 128 . 1 1 12 12 GLU CB C 13 31.720 . . 1 . . . . 12 E CB . 15854 1 129 . 1 1 12 12 GLU CG C 13 34.660 . . 1 . . . . 12 E CG . 15854 1 130 . 1 1 12 12 GLU N N 15 123.630 . . 1 . . . . 12 E N . 15854 1 131 . 1 1 13 13 ASN H H 1 9.240 . . 1 . . . . 13 N HN . 15854 1 132 . 1 1 13 13 ASN HA H 1 4.780 . . 1 . . . . 13 N HA . 15854 1 133 . 1 1 13 13 ASN HB2 H 1 3.230 . . 2 . . . . 13 N HB1 . 15854 1 134 . 1 1 13 13 ASN HB3 H 1 3.540 . . 2 . . . . 13 N HB2 . 15854 1 135 . 1 1 13 13 ASN HD21 H 1 7.950 . . 2 . . . . 13 N HD21 . 15854 1 136 . 1 1 13 13 ASN HD22 H 1 7.210 . . 2 . . . . 13 N HD22 . 15854 1 137 . 1 1 13 13 ASN C C 13 175.720 . . 1 . . . . 13 N C . 15854 1 138 . 1 1 13 13 ASN CA C 13 54.010 . . 1 . . . . 13 N CA . 15854 1 139 . 1 1 13 13 ASN CB C 13 44.800 . . 1 . . . . 13 N CB . 15854 1 140 . 1 1 13 13 ASN N N 15 117.430 . . 1 . . . . 13 N N . 15854 1 141 . 1 1 13 13 ASN ND2 N 15 114.630 . . 1 . . . . 13 N ND2 . 15854 1 142 . 1 1 14 14 TYR HA H 1 4.540 . . 1 . . . . 14 Y HA . 15854 1 143 . 1 1 14 14 TYR HB2 H 1 2.910 . . 2 . . . . 14 Y HB1 . 15854 1 144 . 1 1 14 14 TYR HB3 H 1 3.110 . . 2 . . . . 14 Y HB2 . 15854 1 145 . 1 1 14 14 TYR HD1 H 1 7.170 . . 3 . . . . 14 Y HD1 . 15854 1 146 . 1 1 14 14 TYR HE1 H 1 6.820 . . 3 . . . . 14 Y HE1 . 15854 1 147 . 1 1 14 14 TYR C C 13 177.100 . . 1 . . . . 14 Y C . 15854 1 148 . 1 1 14 14 TYR CA C 13 59.890 . . 1 . . . . 14 Y CA . 15854 1 149 . 1 1 14 14 TYR CB C 13 39.350 . . 1 . . . . 14 Y CB . 15854 1 150 . 1 1 14 14 TYR CD1 C 13 132.61 . . 3 . . . . 14 Y CD1 . 15854 1 151 . 1 1 14 14 TYR CE1 C 13 118.17 . . 3 . . . . 14 Y CE1 . 15854 1 152 . 1 1 14 14 TYR N N 15 118.530 . . 1 . . . . 14 Y N . 15854 1 153 . 1 1 15 15 GLU H H 1 8.970 . . 1 . . . . 15 E HN . 15854 1 154 . 1 1 15 15 GLU HA H 1 3.680 . . 1 . . . . 15 E HA . 15854 1 155 . 1 1 15 15 GLU HB2 H 1 2.070 . . 2 . . . . 15 E HB2 . 15854 1 156 . 1 1 15 15 GLU HG2 H 1 2.340 . . 2 . . . . 15 E HG2 . 15854 1 157 . 1 1 15 15 GLU C C 13 179.100 . . 1 . . . . 15 E C . 15854 1 158 . 1 1 15 15 GLU CA C 13 61.070 . . 1 . . . . 15 E CA . 15854 1 159 . 1 1 15 15 GLU CB C 13 28.200 . . 1 . . . . 15 E CB . 15854 1 160 . 1 1 15 15 GLU CG C 13 37.000 . . 1 . . . . 15 E CG . 15854 1 161 . 1 1 15 15 GLU N N 15 117.930 . . 1 . . . . 15 E N . 15854 1 162 . 1 1 16 16 GLU H H 1 9.020 . . 1 . . . . 16 E HN . 15854 1 163 . 1 1 16 16 GLU HA H 1 3.950 . . 1 . . . . 16 E HA . 15854 1 164 . 1 1 16 16 GLU HB2 H 1 2.070 . . 2 . . . . 16 E HB2 . 15854 1 165 . 1 1 16 16 GLU HG2 H 1 2.610 . . 2 . . . . 16 E HG1 . 15854 1 166 . 1 1 16 16 GLU HG3 H 1 2.410 . . 2 . . . . 16 E HG2 . 15854 1 167 . 1 1 16 16 GLU C C 13 179.200 . . 1 . . . . 16 E C . 15854 1 168 . 1 1 16 16 GLU CA C 13 59.890 . . 1 . . . . 16 E CA . 15854 1 169 . 1 1 16 16 GLU CB C 13 28.200 . . 1 . . . . 16 E CB . 15854 1 170 . 1 1 16 16 GLU CG C 13 37.590 . . 1 . . . . 16 E CG . 15854 1 171 . 1 1 16 16 GLU N N 15 118.530 . . 1 . . . . 16 E N . 15854 1 172 . 1 1 17 17 PHE H H 1 8.490 . . 1 . . . . 17 F HN . 15854 1 173 . 1 1 17 17 PHE HA H 1 4.130 . . 1 . . . . 17 F HA . 15854 1 174 . 1 1 17 17 PHE HB2 H 1 3.290 . . 2 . . . . 17 F HB1 . 15854 1 175 . 1 1 17 17 PHE HB3 H 1 3.480 . . 2 . . . . 17 F HB2 . 15854 1 176 . 1 1 17 17 PHE HD1 H 1 7.160 . . 3 . . . . 17 F HD1 . 15854 1 177 . 1 1 17 17 PHE HE1 H 1 7.310 . . 3 . . . . 17 F HE1 . 15854 1 178 . 1 1 17 17 PHE C C 13 176.000 . . 1 . . . . 17 F C . 15854 1 179 . 1 1 17 17 PHE CA C 13 62.240 . . 1 . . . . 17 F CA . 15854 1 180 . 1 1 17 17 PHE CB C 13 39.930 . . 1 . . . . 17 F CB . 15854 1 181 . 1 1 17 17 PHE CD1 C 13 132.61 . . 3 . . . . 17 F CD1 . 15854 1 182 . 1 1 17 17 PHE CE1 C 13 129.5 . . 3 . . . . 17 F CE1 . 15854 1 183 . 1 1 17 17 PHE N N 15 124.190 . . 1 . . . . 17 F N . 15854 1 184 . 1 1 18 18 LEU H H 1 8.460 . . 1 . . . . 18 L HN . 15854 1 185 . 1 1 18 18 LEU HA H 1 3.770 . . 1 . . . . 18 L HA . 15854 1 186 . 1 1 18 18 LEU HB2 H 1 1.170 . . 2 . . . . 18 L HB1 . 15854 1 187 . 1 1 18 18 LEU HB3 H 1 1.880 . . 2 . . . . 18 L HB2 . 15854 1 188 . 1 1 18 18 LEU HD11 H 1 0.660 . . 2 . . . . 18 L HD11 . 15854 1 189 . 1 1 18 18 LEU HD12 H 1 0.660 . . 2 . . . . 18 L HD11 . 15854 1 190 . 1 1 18 18 LEU HD13 H 1 0.660 . . 2 . . . . 18 L HD11 . 15854 1 191 . 1 1 18 18 LEU HD21 H 1 0.290 . . 2 . . . . 18 L HD21 . 15854 1 192 . 1 1 18 18 LEU HD22 H 1 0.290 . . 2 . . . . 18 L HD21 . 15854 1 193 . 1 1 18 18 LEU HD23 H 1 0.290 . . 2 . . . . 18 L HD21 . 15854 1 194 . 1 1 18 18 LEU HG H 1 1.650 . . 1 . . . . 18 L HG . 15854 1 195 . 1 1 18 18 LEU C C 13 179.500 . . 1 . . . . 18 L C . 15854 1 196 . 1 1 18 18 LEU CA C 13 58.130 . . 1 . . . . 18 L CA . 15854 1 197 . 1 1 18 18 LEU CB C 13 41.100 . . 1 . . . . 18 L CB . 15854 1 198 . 1 1 18 18 LEU CD1 C 13 22.300 . . 1 . . . . 18 L CD1 . 15854 1 199 . 1 1 18 18 LEU CD2 C 13 25.850 . . 1 . . . . 18 L CD2 . 15854 1 200 . 1 1 18 18 LEU CG C 13 25.850 . . 1 . . . . 18 L CG . 15854 1 201 . 1 1 18 18 LEU N N 15 117.430 . . 1 . . . . 18 L N . 15854 1 202 . 1 1 19 19 LYS H H 1 7.760 . . 1 . . . . 19 K HN . 15854 1 203 . 1 1 19 19 LYS HA H 1 4.120 . . 1 . . . . 19 K HA . 15854 1 204 . 1 1 19 19 LYS HB2 H 1 1.930 . . 2 . . . . 19 K HB2 . 15854 1 205 . 1 1 19 19 LYS HD2 H 1 1.740 . . 2 . . . . 19 K HD2 . 15854 1 206 . 1 1 19 19 LYS HE2 H 1 2.940 . . 2 . . . . 19 K HE2 . 15854 1 207 . 1 1 19 19 LYS HG2 H 1 1.450 . . 2 . . . . 19 K HG1 . 15854 1 208 . 1 1 19 19 LYS HG3 H 1 1.660 . . 2 . . . . 19 K HG2 . 15854 1 209 . 1 1 19 19 LYS C C 13 180.710 . . 1 . . . . 19 K C . 15854 1 210 . 1 1 19 19 LYS CA C 13 58.720 . . 1 . . . . 19 K CA . 15854 1 211 . 1 1 19 19 LYS CB C 13 31.720 . . 1 . . . . 19 K CB . 15854 1 212 . 1 1 19 19 LYS CD C 13 29.140 . . 1 . . . . 19 K CD . 15854 1 213 . 1 1 19 19 LYS CE C 13 41.700 . . 1 . . . . 19 K CE . 15854 1 214 . 1 1 19 19 LYS CG C 13 25.260 . . 1 . . . . 19 K CG . 15854 1 215 . 1 1 19 19 LYS N N 15 116.830 . . 1 . . . . 19 K N . 15854 1 216 . 1 1 20 20 ALA H H 1 8.050 . . 1 . . . . 20 A HN . 15854 1 217 . 1 1 20 20 ALA HA H 1 4.270 . . 1 . . . . 20 A HA . 15854 1 218 . 1 1 20 20 ALA HB1 H 1 1.620 . . 1 . . . . 20 A HB1 . 15854 1 219 . 1 1 20 20 ALA HB2 H 1 1.620 . . 1 . . . . 20 A HB1 . 15854 1 220 . 1 1 20 20 ALA HB3 H 1 1.620 . . 1 . . . . 20 A HB1 . 15854 1 221 . 1 1 20 20 ALA C C 13 179.050 . . 1 . . . . 20 A C . 15854 1 222 . 1 1 20 20 ALA CA C 13 54.600 . . 1 . . . . 20 A CA . 15854 1 223 . 1 1 20 20 ALA CB C 13 17.630 . . 1 . . . . 20 A CB . 15854 1 224 . 1 1 20 20 ALA N N 15 125.880 . . 1 . . . . 20 A N . 15854 1 225 . 1 1 21 21 LEU H H 1 7.330 . . 1 . . . . 21 L HN . 15854 1 226 . 1 1 21 21 LEU HA H 1 3.780 . . 1 . . . . 21 L HA . 15854 1 227 . 1 1 21 21 LEU HB2 H 1 1.260 . . 2 . . . . 21 L HB1 . 15854 1 228 . 1 1 21 21 LEU HB3 H 1 1.700 . . 2 . . . . 21 L HB2 . 15854 1 229 . 1 1 21 21 LEU HD11 H 1 0.490 . . 2 . . . . 21 L HD11 . 15854 1 230 . 1 1 21 21 LEU HD12 H 1 0.490 . . 2 . . . . 21 L HD11 . 15854 1 231 . 1 1 21 21 LEU HD13 H 1 0.490 . . 2 . . . . 21 L HD11 . 15854 1 232 . 1 1 21 21 LEU HD21 H 1 0.010 . . 2 . . . . 21 L HD21 . 15854 1 233 . 1 1 21 21 LEU HD22 H 1 0.010 . . 2 . . . . 21 L HD21 . 15854 1 234 . 1 1 21 21 LEU HD23 H 1 0.010 . . 2 . . . . 21 L HD21 . 15854 1 235 . 1 1 21 21 LEU HG H 1 1.240 . . 1 . . . . 21 L HG . 15854 1 236 . 1 1 21 21 LEU C C 13 175.540 . . 1 . . . . 21 L C . 15854 1 237 . 1 1 21 21 LEU CA C 13 55.200 . . 1 . . . . 21 L CA . 15854 1 238 . 1 1 21 21 LEU CB C 13 41.700 . . 1 . . . . 21 L CB . 15854 1 239 . 1 1 21 21 LEU CD1 C 13 25.850 . . 1 . . . . 21 L CD1 . 15854 1 240 . 1 1 21 21 LEU CD2 C 13 21.740 . . 1 . . . . 21 L CD2 . 15854 1 241 . 1 1 21 21 LEU CG C 13 25.260 . . 1 . . . . 21 L CG . 15854 1 242 . 1 1 21 21 LEU N N 15 115.750 . . 1 . . . . 21 L N . 15854 1 243 . 1 1 22 22 ALA H H 1 7.990 . . 1 . . . . 22 A HN . 15854 1 244 . 1 1 22 22 ALA HA H 1 4.010 . . 1 . . . . 22 A HA . 15854 1 245 . 1 1 22 22 ALA HB1 H 1 1.440 . . 1 . . . . 22 A HB1 . 15854 1 246 . 1 1 22 22 ALA HB2 H 1 1.440 . . 1 . . . . 22 A HB1 . 15854 1 247 . 1 1 22 22 ALA HB3 H 1 1.440 . . 1 . . . . 22 A HB1 . 15854 1 248 . 1 1 22 22 ALA C C 13 177.000 . . 1 . . . . 22 A C . 15854 1 249 . 1 1 22 22 ALA CA C 13 52.260 . . 1 . . . . 22 A CA . 15854 1 250 . 1 1 22 22 ALA CB C 13 16.460 . . 1 . . . . 22 A CB . 15854 1 251 . 1 1 22 22 ALA N N 15 118.000 . . 1 . . . . 22 A N . 15854 1 252 . 1 1 23 23 LEU H H 1 7.010 . . 1 . . . . 23 L HN . 15854 1 253 . 1 1 23 23 LEU HA H 1 4.440 . . 1 . . . . 23 L HA . 15854 1 254 . 1 1 23 23 LEU HB2 H 1 1.380 . . 2 . . . . 23 L HB1 . 15854 1 255 . 1 1 23 23 LEU HB3 H 1 1.350 . . 2 . . . . 23 L HB2 . 15854 1 256 . 1 1 23 23 LEU HD11 H 1 0.850 . . 2 . . . . 23 L HD11 . 15854 1 257 . 1 1 23 23 LEU HD12 H 1 0.850 . . 2 . . . . 23 L HD11 . 15854 1 258 . 1 1 23 23 LEU HD13 H 1 0.850 . . 2 . . . . 23 L HD11 . 15854 1 259 . 1 1 23 23 LEU HD21 H 1 0.860 . . 2 . . . . 23 L HD21 . 15854 1 260 . 1 1 23 23 LEU HD22 H 1 0.860 . . 2 . . . . 23 L HD21 . 15854 1 261 . 1 1 23 23 LEU HD23 H 1 0.860 . . 2 . . . . 23 L HD21 . 15854 1 262 . 1 1 23 23 LEU HG H 1 1.680 . . 1 . . . . 23 L HG . 15854 1 263 . 1 1 23 23 LEU C C 13 174.650 . . 1 . . . . 23 L C . 15854 1 264 . 1 1 23 23 LEU CA C 13 53.440 . . 1 . . . . 23 L CA . 15854 1 265 . 1 1 23 23 LEU CB C 13 41.700 . . 1 . . . . 23 L CB . 15854 1 266 . 1 1 23 23 LEU CD1 C 13 24.000 . . 1 . . . . 23 L CD1 . 15854 1 267 . 1 1 23 23 LEU CD2 C 13 26.430 . . 1 . . . . 23 L CD2 . 15854 1 268 . 1 1 23 23 LEU CG C 13 28.020 . . 1 . . . . 23 L CG . 15854 1 269 . 1 1 23 23 LEU N N 15 119.130 . . 1 . . . . 23 L N . 15854 1 270 . 1 1 24 24 PRO HA H 1 4.570 . . 1 . . . . 24 P HA . 15854 1 271 . 1 1 24 24 PRO HB2 H 1 2.520 . . 2 . . . . 24 P HB1 . 15854 1 272 . 1 1 24 24 PRO HB3 H 1 2.147 . . 2 . . . . 24 P HB2 . 15854 1 273 . 1 1 24 24 PRO HD2 H 1 4.060 . . 2 . . . . 24 P HD1 . 15854 1 274 . 1 1 24 24 PRO HD3 H 1 3.600 . . 2 . . . . 24 P HD2 . 15854 1 275 . 1 1 24 24 PRO HG2 H 1 2.140 . . 2 . . . . 24 P HG1 . 15854 1 276 . 1 1 24 24 PRO HG3 H 1 2.210 . . 2 . . . . 24 P HG2 . 15854 1 277 . 1 1 24 24 PRO C C 13 177.830 . . 1 . . . . 24 P C . 15854 1 278 . 1 1 24 24 PRO CA C 13 62.240 . . 1 . . . . 24 P CA . 15854 1 279 . 1 1 24 24 PRO CB C 13 32.310 . . 1 . . . . 24 P CB . 15854 1 280 . 1 1 24 24 PRO CD C 13 50.500 . . 1 . . . . 24 P CD . 15854 1 281 . 1 1 24 24 PRO CG C 13 27.600 . . 1 . . . . 24 P CG . 15854 1 282 . 1 1 25 25 GLU H H 1 8.910 . . 1 . . . . 25 E HN . 15854 1 283 . 1 1 25 25 GLU HA H 1 3.900 . . 1 . . . . 25 E HA . 15854 1 284 . 1 1 25 25 GLU HB2 H 1 2.090 . . 2 . . . . 25 E HB1 . 15854 1 285 . 1 1 25 25 GLU HB3 H 1 2.150 . . 2 . . . . 25 E HB2 . 15854 1 286 . 1 1 25 25 GLU HG2 H 1 2.400 . . 2 . . . . 25 E HG1 . 15854 1 287 . 1 1 25 25 GLU HG3 H 1 2.390 . . 2 . . . . 25 E HG2 . 15854 1 288 . 1 1 25 25 GLU C C 13 178.140 . . 1 . . . . 25 E C . 15854 1 289 . 1 1 25 25 GLU CA C 13 59.890 . . 1 . . . . 25 E CA . 15854 1 290 . 1 1 25 25 GLU CB C 13 29.370 . . 1 . . . . 25 E CB . 15854 1 291 . 1 1 25 25 GLU CG C 13 35.830 . . 1 . . . . 25 E CG . 15854 1 292 . 1 1 25 25 GLU N N 15 122.500 . . 1 . . . . 25 E N . 15854 1 293 . 1 1 26 26 ASP H H 1 9.000 . . 1 . . . . 26 D HN . 15854 1 294 . 1 1 26 26 ASP HA H 1 4.410 . . 1 . . . . 26 D HA . 15854 1 295 . 1 1 26 26 ASP HB2 H 1 2.740 . . 2 . . . . 26 D HB1 . 15854 1 296 . 1 1 26 26 ASP HB3 H 1 2.610 . . 2 . . . . 26 D HB2 . 15854 1 297 . 1 1 26 26 ASP C C 13 178.610 . . 1 . . . . 26 D C . 15854 1 298 . 1 1 26 26 ASP CA C 13 56.370 . . 1 . . . . 26 D CA . 15854 1 299 . 1 1 26 26 ASP CB C 13 39.350 . . 1 . . . . 26 D CB . 15854 1 300 . 1 1 26 26 ASP N N 15 116.310 . . 1 . . . . 26 D N . 15854 1 301 . 1 1 27 27 LEU H H 1 7.440 . . 1 . . . . 27 L HN . 15854 1 302 . 1 1 27 27 LEU HA H 1 4.400 . . 1 . . . . 27 L HA . 15854 1 303 . 1 1 27 27 LEU HB2 H 1 1.840 . . 2 . . . . 27 L HB1 . 15854 1 304 . 1 1 27 27 LEU HB3 H 1 1.600 . . 2 . . . . 27 L HB2 . 15854 1 305 . 1 1 27 27 LEU HD11 H 1 0.950 . . 2 . . . . 27 L HD11 . 15854 1 306 . 1 1 27 27 LEU HD12 H 1 0.950 . . 2 . . . . 27 L HD11 . 15854 1 307 . 1 1 27 27 LEU HD13 H 1 0.950 . . 2 . . . . 27 L HD11 . 15854 1 308 . 1 1 27 27 LEU HD21 H 1 0.910 . . 2 . . . . 27 L HD21 . 15854 1 309 . 1 1 27 27 LEU HD22 H 1 0.910 . . 2 . . . . 27 L HD21 . 15854 1 310 . 1 1 27 27 LEU HD23 H 1 0.910 . . 2 . . . . 27 L HD21 . 15854 1 311 . 1 1 27 27 LEU HG H 1 1.820 . . 1 . . . . 27 L HG . 15854 1 312 . 1 1 27 27 LEU C C 13 178.480 . . 1 . . . . 27 L C . 15854 1 313 . 1 1 27 27 LEU CA C 13 56.370 . . 1 . . . . 27 L CA . 15854 1 314 . 1 1 27 27 LEU CB C 13 41.210 . . 1 . . . . 27 L CB . 15854 1 315 . 1 1 27 27 LEU CD1 C 13 24.680 . . 1 . . . . 27 L CD1 . 15854 1 316 . 1 1 27 27 LEU CD2 C 13 22.900 . . 1 . . . . 27 L CD2 . 15854 1 317 . 1 1 27 27 LEU CG C 13 27.600 . . 1 . . . . 27 L CG . 15854 1 318 . 1 1 27 27 LEU N N 15 120.250 . . 1 . . . . 27 L N . 15854 1 319 . 1 1 28 28 ILE H H 1 8.040 . . 1 . . . . 28 I HN . 15854 1 320 . 1 1 28 28 ILE HA H 1 3.430 . . 1 . . . . 28 I HA . 15854 1 321 . 1 1 28 28 ILE HB H 1 1.930 . . 1 . . . . 28 I HB . 15854 1 322 . 1 1 28 28 ILE HD11 H 1 0.750 . . 1 . . . . 28 I HD11 . 15854 1 323 . 1 1 28 28 ILE HD12 H 1 0.750 . . 1 . . . . 28 I HD11 . 15854 1 324 . 1 1 28 28 ILE HD13 H 1 0.750 . . 1 . . . . 28 I HD11 . 15854 1 325 . 1 1 28 28 ILE HG12 H 1 0.750 . . 1 . . . . 28 I HG11 . 15854 1 326 . 1 1 28 28 ILE HG13 H 1 1.620 . . 1 . . . . 28 I HG12 . 15854 1 327 . 1 1 28 28 ILE HG21 H 1 0.860 . . 1 . . . . 28 I HG21 . 15854 1 328 . 1 1 28 28 ILE HG22 H 1 0.860 . . 1 . . . . 28 I HG21 . 15854 1 329 . 1 1 28 28 ILE HG23 H 1 0.860 . . 1 . . . . 28 I HG21 . 15854 1 330 . 1 1 28 28 ILE C C 13 177.705 . . 1 . . . . 28 I C . 15854 1 331 . 1 1 28 28 ILE CA C 13 66.350 . . 1 . . . . 28 I CA . 15854 1 332 . 1 1 28 28 ILE CB C 13 37.000 . . 1 . . . . 28 I CB . 15854 1 333 . 1 1 28 28 ILE CD1 C 13 12.930 . . 1 . . . . 28 I CD1 . 15854 1 334 . 1 1 28 28 ILE CG1 C 13 29.960 . . 1 . . . . 28 I CG1 . 15854 1 335 . 1 1 28 28 ILE CG2 C 13 16.460 . . 1 . . . . 28 I CG2 . 15854 1 336 . 1 1 28 28 ILE N N 15 121.930 . . 1 . . . . 28 I N . 15854 1 337 . 1 1 29 29 LYS H H 1 7.830 . . 1 . . . . 29 K HN . 15854 1 338 . 1 1 29 29 LYS HA H 1 3.940 . . 1 . . . . 29 K HA . 15854 1 339 . 1 1 29 29 LYS HB2 H 1 1.930 . . 2 . . . . 29 K HB2 . 15854 1 340 . 1 1 29 29 LYS HD2 H 1 1.730 . . 2 . . . . 29 K HD2 . 15854 1 341 . 1 1 29 29 LYS HE2 H 1 3.010 . . 2 . . . . 29 K HE2 . 15854 1 342 . 1 1 29 29 LYS HG2 H 1 1.660 . . 2 . . . . 29 K HG1 . 15854 1 343 . 1 1 29 29 LYS HG3 H 1 1.460 . . 2 . . . . 29 K HG2 . 15854 1 344 . 1 1 29 29 LYS C C 13 179.200 . . 1 . . . . 29 K C . 15854 1 345 . 1 1 29 29 LYS CA C 13 59.890 . . 1 . . . . 29 K CA . 15854 1 346 . 1 1 29 29 LYS CB C 13 31.700 . . 1 . . . . 29 K CB . 15854 1 347 . 1 1 29 29 LYS CD C 13 29.300 . . 1 . . . . 29 K CD . 15854 1 348 . 1 1 29 29 LYS CE C 13 42.280 . . 1 . . . . 29 K CE . 15854 1 349 . 1 1 29 29 LYS CG C 13 25.260 . . 1 . . . . 29 K CG . 15854 1 350 . 1 1 29 29 LYS N N 15 116.880 . . 1 . . . . 29 K N . 15854 1 351 . 1 1 30 30 MET H H 1 7.290 . . 1 . . . . 30 M HN . 15854 1 352 . 1 1 30 30 MET HA H 1 4.268 . . 1 . . . . 30 M HA . 15854 1 353 . 1 1 30 30 MET HB2 H 1 2.360 . . 2 . . . . 30 M HB1 . 15854 1 354 . 1 1 30 30 MET HB3 H 1 2.180 . . 2 . . . . 30 M HB2 . 15854 1 355 . 1 1 30 30 MET HE1 H 1 2.160 . . 1 . . . . 30 M HE1 . 15854 1 356 . 1 1 30 30 MET HE2 H 1 2.160 . . 1 . . . . 30 M HE1 . 15854 1 357 . 1 1 30 30 MET HE3 H 1 2.160 . . 1 . . . . 30 M HE1 . 15854 1 358 . 1 1 30 30 MET HG2 H 1 2.790 . . 2 . . . . 30 M HG1 . 15854 1 359 . 1 1 30 30 MET HG3 H 1 2.580 . . 2 . . . . 30 M HG2 . 15854 1 360 . 1 1 30 30 MET C C 13 177.710 . . 1 . . . . 30 M C . 15854 1 361 . 1 1 30 30 MET CA C 13 58.130 . . 1 . . . . 30 M CA . 15854 1 362 . 1 1 30 30 MET CB C 13 33.480 . . 1 . . . . 30 M CB . 15854 1 363 . 1 1 30 30 MET CE C 13 17.040 . . 1 . . . . 30 M CE . 15854 1 364 . 1 1 30 30 MET CG C 13 31.720 . . 1 . . . . 30 M CG . 15854 1 365 . 1 1 30 30 MET N N 15 116.880 . . 1 . . . . 30 M N . 15854 1 366 . 1 1 31 31 ALA H H 1 8.410 . . 1 . . . . 31 A HN . 15854 1 367 . 1 1 31 31 ALA HA H 1 4.180 . . 1 . . . . 31 A HA . 15854 1 368 . 1 1 31 31 ALA HB1 H 1 1.590 . . 1 . . . . 31 A HB1 . 15854 1 369 . 1 1 31 31 ALA HB2 H 1 1.590 . . 1 . . . . 31 A HB1 . 15854 1 370 . 1 1 31 31 ALA HB3 H 1 1.590 . . 1 . . . . 31 A HB1 . 15854 1 371 . 1 1 31 31 ALA C C 13 180.650 . . 1 . . . . 31 A C . 15854 1 372 . 1 1 31 31 ALA CA C 13 54.020 . . 1 . . . . 31 A CA . 15854 1 373 . 1 1 31 31 ALA CB C 13 19.980 . . 1 . . . . 31 A CB . 15854 1 374 . 1 1 31 31 ALA N N 15 120.250 . . 1 . . . . 31 A N . 15854 1 375 . 1 1 32 32 ARG H H 1 8.000 . . 1 . . . . 32 R HN . 15854 1 376 . 1 1 32 32 ARG HA H 1 4.130 . . 1 . . . . 32 R HA . 15854 1 377 . 1 1 32 32 ARG HB2 H 1 1.930 . . 2 . . . . 32 R HB1 . 15854 1 378 . 1 1 32 32 ARG HB3 H 1 2.030 . . 2 . . . . 32 R HB2 . 15854 1 379 . 1 1 32 32 ARG HD2 H 1 3.250 . . 2 . . . . 32 R HD2 . 15854 1 380 . 1 1 32 32 ARG HG2 H 1 1.910 . . 2 . . . . 32 R HG1 . 15854 1 381 . 1 1 32 32 ARG HG3 H 1 1.710 . . 2 . . . . 32 R HG2 . 15854 1 382 . 1 1 32 32 ARG C C 13 176.805 . . 1 . . . . 32 R C . 15854 1 383 . 1 1 32 32 ARG CA C 13 60.480 . . 1 . . . . 32 R CA . 15854 1 384 . 1 1 32 32 ARG CB C 13 30.540 . . 1 . . . . 32 R CB . 15854 1 385 . 1 1 32 32 ARG CD C 13 43.460 . . 1 . . . . 32 R CD . 15854 1 386 . 1 1 32 32 ARG CG C 13 27.600 . . 1 . . . . 32 R CG . 15854 1 387 . 1 1 32 32 ARG N N 15 118.540 . . 1 . . . . 32 R N . 15854 1 388 . 1 1 33 33 ASP H H 1 7.980 . . 1 . . . . 33 D HN . 15854 1 389 . 1 1 33 33 ASP HA H 1 4.970 . . 1 . . . . 33 D HA . 15854 1 390 . 1 1 33 33 ASP HB2 H 1 2.980 . . 2 . . . . 33 D HB1 . 15854 1 391 . 1 1 33 33 ASP HB3 H 1 2.670 . . 2 . . . . 33 D HB2 . 15854 1 392 . 1 1 33 33 ASP C C 13 175.990 . . 1 . . . . 33 D C . 15854 1 393 . 1 1 33 33 ASP CA C 13 54.000 . . 1 . . . . 33 D CA . 15854 1 394 . 1 1 33 33 ASP CB C 13 41.700 . . 1 . . . . 33 D CB . 15854 1 395 . 1 1 33 33 ASP N N 15 116.310 . . 1 . . . . 33 D N . 15854 1 396 . 1 1 34 34 ILE H H 1 7.550 . . 1 . . . . 34 I HN . 15854 1 397 . 1 1 34 34 ILE HA H 1 4.150 . . 1 . . . . 34 I HA . 15854 1 398 . 1 1 34 34 ILE HB H 1 2.020 . . 1 . . . . 34 I HB . 15854 1 399 . 1 1 34 34 ILE HD11 H 1 0.920 . . 1 . . . . 34 I HD11 . 15854 1 400 . 1 1 34 34 ILE HD12 H 1 0.920 . . 1 . . . . 34 I HD11 . 15854 1 401 . 1 1 34 34 ILE HD13 H 1 0.920 . . 1 . . . . 34 I HD11 . 15854 1 402 . 1 1 34 34 ILE HG12 H 1 1.370 . . 1 . . . . 34 I HG11 . 15854 1 403 . 1 1 34 34 ILE HG13 H 1 1.770 . . 1 . . . . 34 I HG12 . 15854 1 404 . 1 1 34 34 ILE HG21 H 1 0.950 . . 1 . . . . 34 I HG21 . 15854 1 405 . 1 1 34 34 ILE HG22 H 1 0.950 . . 1 . . . . 34 I HG21 . 15854 1 406 . 1 1 34 34 ILE HG23 H 1 0.950 . . 1 . . . . 34 I HG21 . 15854 1 407 . 1 1 34 34 ILE C C 13 175.797 . . 1 . . . . 34 I C . 15854 1 408 . 1 1 34 34 ILE CA C 13 61.070 . . 1 . . . . 34 I CA . 15854 1 409 . 1 1 34 34 ILE CB C 13 38.180 . . 1 . . . . 34 I CB . 15854 1 410 . 1 1 34 34 ILE CD1 C 13 12.930 . . 1 . . . . 34 I CD1 . 15854 1 411 . 1 1 34 34 ILE CG1 C 13 28.200 . . 1 . . . . 34 I CG1 . 15854 1 412 . 1 1 34 34 ILE CG2 C 13 17.630 . . 1 . . . . 34 I CG2 . 15854 1 413 . 1 1 34 34 ILE N N 15 120.870 . . 1 . . . . 34 I N . 15854 1 414 . 1 1 35 35 LYS H H 1 8.990 . . 1 . . . . 35 K HN . 15854 1 415 . 1 1 35 35 LYS HA H 1 4.730 . . 1 . . . . 35 K HA . 15854 1 416 . 1 1 35 35 LYS HB2 H 1 1.940 . . 2 . . . . 35 K HB1 . 15854 1 417 . 1 1 35 35 LYS HB3 H 1 1.710 . . 2 . . . . 35 K HB2 . 15854 1 418 . 1 1 35 35 LYS HD2 H 1 1.660 . . 2 . . . . 35 K HD2 . 15854 1 419 . 1 1 35 35 LYS HE2 H 1 2.980 . . 2 . . . . 35 K HE1 . 15854 1 420 . 1 1 35 35 LYS HE3 H 1 3.070 . . 2 . . . . 35 K HE2 . 15854 1 421 . 1 1 35 35 LYS HG2 H 1 1.450 . . 2 . . . . 35 K HG1 . 15854 1 422 . 1 1 35 35 LYS HG3 H 1 1.210 . . 2 . . . . 35 K HG2 . 15854 1 423 . 1 1 35 35 LYS C C 13 173.200 . . 1 . . . . 35 K C . 15854 1 424 . 1 1 35 35 LYS CA C 13 52.840 . . 1 . . . . 35 K CA . 15854 1 425 . 1 1 35 35 LYS CB C 13 32.890 . . 1 . . . . 35 K CB . 15854 1 426 . 1 1 35 35 LYS CD C 13 29.300 . . 1 . . . . 35 K CD . 15854 1 427 . 1 1 35 35 LYS CE C 13 42.280 . . 1 . . . . 35 K CE . 15854 1 428 . 1 1 35 35 LYS CG C 13 24.670 . . 1 . . . . 35 K CG . 15854 1 429 . 1 1 35 35 LYS N N 15 129.810 . . 1 . . . . 35 K N . 15854 1 430 . 1 1 36 36 PRO HA H 1 4.730 . . 1 . . . . 36 P HA . 15854 1 431 . 1 1 36 36 PRO HB2 H 1 1.770 . . 2 . . . . 36 P HB1 . 15854 1 432 . 1 1 36 36 PRO HB3 H 1 2.180 . . 2 . . . . 36 P HB2 . 15854 1 433 . 1 1 36 36 PRO HD2 H 1 3.420 . . 2 . . . . 36 P HD1 . 15854 1 434 . 1 1 36 36 PRO HD3 H 1 3.900 . . 2 . . . . 36 P HD2 . 15854 1 435 . 1 1 36 36 PRO HG2 H 1 2.050 . . 2 . . . . 36 P HG2 . 15854 1 436 . 1 1 36 36 PRO C C 13 173.900 . . 1 . . . . 36 P C . 15854 1 437 . 1 1 36 36 PRO CA C 13 62.800 . . 1 . . . . 36 P CA . 15854 1 438 . 1 1 36 36 PRO CB C 13 32.310 . . 1 . . . . 36 P CB . 15854 1 439 . 1 1 36 36 PRO CD C 13 51.090 . . 1 . . . . 36 P CD . 15854 1 440 . 1 1 36 36 PRO CG C 13 27.020 . . 1 . . . . 36 P CG . 15854 1 441 . 1 1 37 37 ILE H H 1 8.400 . . 1 . . . . 37 I HN . 15854 1 442 . 1 1 37 37 ILE HA H 1 5.090 . . 1 . . . . 37 I HA . 15854 1 443 . 1 1 37 37 ILE HB H 1 1.750 . . 1 . . . . 37 I HB . 15854 1 444 . 1 1 37 37 ILE HD11 H 1 0.940 . . 1 . . . . 37 I HD11 . 15854 1 445 . 1 1 37 37 ILE HD12 H 1 0.940 . . 1 . . . . 37 I HD11 . 15854 1 446 . 1 1 37 37 ILE HD13 H 1 0.940 . . 1 . . . . 37 I HD11 . 15854 1 447 . 1 1 37 37 ILE HG12 H 1 1.110 . . 1 . . . . 37 I HG11 . 15854 1 448 . 1 1 37 37 ILE HG13 H 1 1.776 . . 1 . . . . 37 I HG12 . 15854 1 449 . 1 1 37 37 ILE HG21 H 1 0.950 . . 1 . . . . 37 I HG21 . 15854 1 450 . 1 1 37 37 ILE HG22 H 1 0.950 . . 1 . . . . 37 I HG21 . 15854 1 451 . 1 1 37 37 ILE HG23 H 1 0.950 . . 1 . . . . 37 I HG21 . 15854 1 452 . 1 1 37 37 ILE C C 13 175.257 . . 1 . . . . 37 I C . 15854 1 453 . 1 1 37 37 ILE CA C 13 62.670 . . 1 . . . . 37 I CA . 15854 1 454 . 1 1 37 37 ILE CB C 13 40.520 . . 1 . . . . 37 I CB . 15854 1 455 . 1 1 37 37 ILE CD1 C 13 13.520 . . 1 . . . . 37 I CD1 . 15854 1 456 . 1 1 37 37 ILE CG1 C 13 29.780 . . 1 . . . . 37 I CG1 . 15854 1 457 . 1 1 37 37 ILE CG2 C 13 17.700 . . 1 . . . . 37 I CG2 . 15854 1 458 . 1 1 37 37 ILE N N 15 121.380 . . 1 . . . . 37 I N . 15854 1 459 . 1 1 38 38 VAL H H 1 9.550 . . 1 . . . . 38 V HN . 15854 1 460 . 1 1 38 38 VAL HA H 1 5.180 . . 1 . . . . 38 V HA . 15854 1 461 . 1 1 38 38 VAL HB H 1 2.118 . . 1 . . . . 38 V HB . 15854 1 462 . 1 1 38 38 VAL HG21 H 1 0.947 . . 2 . . . . 38 V HG21 . 15854 1 463 . 1 1 38 38 VAL HG22 H 1 0.947 . . 2 . . . . 38 V HG21 . 15854 1 464 . 1 1 38 38 VAL HG23 H 1 0.947 . . 2 . . . . 38 V HG21 . 15854 1 465 . 1 1 38 38 VAL C C 13 174.875 . . 1 . . . . 38 V C . 15854 1 466 . 1 1 38 38 VAL CA C 13 61.060 . . 1 . . . . 38 V CA . 15854 1 467 . 1 1 38 38 VAL CB C 13 34.650 . . 1 . . . . 38 V CB . 15854 1 468 . 1 1 38 38 VAL CG2 C 13 20.570 . . 1 . . . . 38 V CG2 . 15854 1 469 . 1 1 38 38 VAL N N 15 128.690 . . 1 . . . . 38 V N . 15854 1 470 . 1 1 39 39 GLU H H 1 9.710 . . 1 . . . . 39 E HN . 15854 1 471 . 1 1 39 39 GLU HA H 1 5.510 . . 1 . . . . 39 E HA . 15854 1 472 . 1 1 39 39 GLU HB2 H 1 2.170 . . 2 . . . . 39 E HB1 . 15854 1 473 . 1 1 39 39 GLU HB3 H 1 2.070 . . 2 . . . . 39 E HB2 . 15854 1 474 . 1 1 39 39 GLU HG2 H 1 2.330 . . 2 . . . . 39 E HG1 . 15854 1 475 . 1 1 39 39 GLU HG3 H 1 2.240 . . 2 . . . . 39 E HG2 . 15854 1 476 . 1 1 39 39 GLU C C 13 175.930 . . 1 . . . . 39 E C . 15854 1 477 . 1 1 39 39 GLU CA C 13 54.020 . . 1 . . . . 39 E CA . 15854 1 478 . 1 1 39 39 GLU CB C 13 31.700 . . 1 . . . . 39 E CB . 15854 1 479 . 1 1 39 39 GLU CG C 13 36.400 . . 1 . . . . 39 E CG . 15854 1 480 . 1 1 39 39 GLU N N 15 128.130 . . 1 . . . . 39 E N . 15854 1 481 . 1 1 40 40 ILE H H 1 9.760 . . 1 . . . . 40 I HN . 15854 1 482 . 1 1 40 40 ILE HA H 1 5.130 . . 1 . . . . 40 I HA . 15854 1 483 . 1 1 40 40 ILE HB H 1 2.460 . . 1 . . . . 40 I HB . 15854 1 484 . 1 1 40 40 ILE HD11 H 1 0.930 . . 1 . . . . 40 I HD11 . 15854 1 485 . 1 1 40 40 ILE HD12 H 1 0.930 . . 1 . . . . 40 I HD11 . 15854 1 486 . 1 1 40 40 ILE HD13 H 1 0.930 . . 1 . . . . 40 I HD11 . 15854 1 487 . 1 1 40 40 ILE HG12 H 1 1.260 . . 1 . . . . 40 I HG11 . 15854 1 488 . 1 1 40 40 ILE HG13 H 1 2.020 . . 1 . . . . 40 I HG12 . 15854 1 489 . 1 1 40 40 ILE HG21 H 1 0.980 . . 1 . . . . 40 I HG21 . 15854 1 490 . 1 1 40 40 ILE HG22 H 1 0.980 . . 1 . . . . 40 I HG21 . 15854 1 491 . 1 1 40 40 ILE HG23 H 1 0.980 . . 1 . . . . 40 I HG21 . 15854 1 492 . 1 1 40 40 ILE C C 13 175.960 . . 1 . . . . 40 I C . 15854 1 493 . 1 1 40 40 ILE CA C 13 61.650 . . 1 . . . . 40 I CA . 15854 1 494 . 1 1 40 40 ILE CB C 13 40.520 . . 1 . . . . 40 I CB . 15854 1 495 . 1 1 40 40 ILE CD1 C 13 12.930 . . 1 . . . . 40 I CD1 . 15854 1 496 . 1 1 40 40 ILE CG1 C 13 28.780 . . 1 . . . . 40 I CG1 . 15854 1 497 . 1 1 40 40 ILE CG2 C 13 17.040 . . 1 . . . . 40 I CG2 . 15854 1 498 . 1 1 40 40 ILE N N 15 126.430 . . 1 . . . . 40 I N . 15854 1 499 . 1 1 41 41 GLN H H 1 9.380 . . 1 . . . . 41 Q HN . 15854 1 500 . 1 1 41 41 GLN HA H 1 4.740 . . 1 . . . . 41 Q HA . 15854 1 501 . 1 1 41 41 GLN HB2 H 1 1.980 . . 2 . . . . 41 Q HB1 . 15854 1 502 . 1 1 41 41 GLN HB3 H 1 2.090 . . 2 . . . . 41 Q HB2 . 15854 1 503 . 1 1 41 41 GLN HE21 H 1 6.880 . . 2 . . . . 41 Q HE21 . 15854 1 504 . 1 1 41 41 GLN HE22 H 1 7.670 . . 2 . . . . 41 Q HE22 . 15854 1 505 . 1 1 41 41 GLN HG2 H 1 2.310 . . 2 . . . . 41 Q HG2 . 15854 1 506 . 1 1 41 41 GLN C C 13 173.420 . . 1 . . . . 41 Q C . 15854 1 507 . 1 1 41 41 GLN CA C 13 54.590 . . 1 . . . . 41 Q CA . 15854 1 508 . 1 1 41 41 GLN CB C 13 31.130 . . 1 . . . . 41 Q CB . 15854 1 509 . 1 1 41 41 GLN CG C 13 33.000 . . 1 . . . . 41 Q CG . 15854 1 510 . 1 1 41 41 GLN N N 15 128.130 . . 1 . . . . 41 Q N . 15854 1 511 . 1 1 41 41 GLN NE2 N 15 111.810 . . 1 . . . . 41 Q NE2 . 15854 1 512 . 1 1 42 42 GLN H H 1 8.310 . . 1 . . . . 42 Q HN . 15854 1 513 . 1 1 42 42 GLN HA H 1 4.440 . . 1 . . . . 42 Q HA . 15854 1 514 . 1 1 42 42 GLN HB2 H 1 1.110 . . 2 . . . . 42 Q HB1 . 15854 1 515 . 1 1 42 42 GLN HB3 H 1 1.770 . . 2 . . . . 42 Q HB2 . 15854 1 516 . 1 1 42 42 GLN HE21 H 1 7.720 . . 2 . . . . 42 Q HE21 . 15854 1 517 . 1 1 42 42 GLN HE22 H 1 6.960 . . 2 . . . . 42 Q HE22 . 15854 1 518 . 1 1 42 42 GLN HG2 H 1 1.140 . . 2 . . . . 42 Q HG1 . 15854 1 519 . 1 1 42 42 GLN HG3 H 1 1.840 . . 2 . . . . 42 Q HG2 . 15854 1 520 . 1 1 42 42 GLN C C 13 174.500 . . 1 . . . . 42 Q C . 15854 1 521 . 1 1 42 42 GLN CA C 13 54.020 . . 1 . . . . 42 Q CA . 15854 1 522 . 1 1 42 42 GLN CB C 13 29.960 . . 1 . . . . 42 Q CB . 15854 1 523 . 1 1 42 42 GLN CG C 13 32.310 . . 1 . . . . 42 Q CG . 15854 1 524 . 1 1 42 42 GLN N N 15 125.880 . . 1 . . . . 42 Q N . 15854 1 525 . 1 1 42 42 GLN NE2 N 15 108.430 . . 1 . . . . 42 Q NE2 . 15854 1 526 . 1 1 43 43 LYS H H 1 8.290 . . 1 . . . . 43 K HN . 15854 1 527 . 1 1 43 43 LYS HA H 1 4.420 . . 1 . . . . 43 K HA . 15854 1 528 . 1 1 43 43 LYS HB2 H 1 1.680 . . 2 . . . . 43 K HB1 . 15854 1 529 . 1 1 43 43 LYS HB3 H 1 1.810 . . 2 . . . . 43 K HB2 . 15854 1 530 . 1 1 43 43 LYS HD2 H 1 1.680 . . 2 . . . . 43 K HD2 . 15854 1 531 . 1 1 43 43 LYS HE2 H 1 2.940 . . 2 . . . . 43 K HE2 . 15854 1 532 . 1 1 43 43 LYS HG2 H 1 1.330 . . 2 . . . . 43 K HG2 . 15854 1 533 . 1 1 43 43 LYS C C 13 175.990 . . 1 . . . . 43 K C . 15854 1 534 . 1 1 43 43 LYS CA C 13 54.020 . . 1 . . . . 43 K CA . 15854 1 535 . 1 1 43 43 LYS CB C 13 32.890 . . 1 . . . . 43 K CB . 15854 1 536 . 1 1 43 43 LYS CD C 13 29.300 . . 1 . . . . 43 K CD . 15854 1 537 . 1 1 43 43 LYS CE C 13 41.700 . . 1 . . . . 43 K CE . 15854 1 538 . 1 1 43 43 LYS CG C 13 24.090 . . 1 . . . . 43 K CG . 15854 1 539 . 1 1 43 43 LYS N N 15 129.810 . . 1 . . . . 43 K N . 15854 1 540 . 1 1 44 44 GLY H H 1 9.040 . . 1 . . . . 44 G HN . 15854 1 541 . 1 1 44 44 GLY HA2 H 1 3.660 . . 2 . . . . 44 G HA1 . 15854 1 542 . 1 1 44 44 GLY HA3 H 1 4.020 . . 2 . . . . 44 G HA2 . 15854 1 543 . 1 1 44 44 GLY C C 13 173.790 . . 1 . . . . 44 G C . 15854 1 544 . 1 1 44 44 GLY CA C 13 47.570 . . 1 . . . . 44 G CA . 15854 1 545 . 1 1 44 44 GLY N N 15 116.880 . . 1 . . . . 44 G N . 15854 1 546 . 1 1 45 45 ASP H H 1 8.920 . . 1 . . . . 45 D HN . 15854 1 547 . 1 1 45 45 ASP HA H 1 4.920 . . 1 . . . . 45 D HA . 15854 1 548 . 1 1 45 45 ASP HB2 H 1 2.720 . . 2 . . . . 45 D HB1 . 15854 1 549 . 1 1 45 45 ASP HB3 H 1 3.170 . . 2 . . . . 45 D HB2 . 15854 1 550 . 1 1 45 45 ASP C C 13 174.220 . . 1 . . . . 45 D C . 15854 1 551 . 1 1 45 45 ASP CA C 13 54.000 . . 1 . . . . 45 D CA . 15854 1 552 . 1 1 45 45 ASP CB C 13 38.420 . . 1 . . . . 45 D CB . 15854 1 553 . 1 1 45 45 ASP N N 15 127.530 . . 1 . . . . 45 D N . 15854 1 554 . 1 1 46 46 ASP H H 1 8.090 . . 1 . . . . 46 D HN . 15854 1 555 . 1 1 46 46 ASP HA H 1 5.290 . . 1 . . . . 46 D HA . 15854 1 556 . 1 1 46 46 ASP HB2 H 1 2.970 . . 2 . . . . 46 D HB1 . 15854 1 557 . 1 1 46 46 ASP HB3 H 1 2.760 . . 2 . . . . 46 D HB2 . 15854 1 558 . 1 1 46 46 ASP C C 13 174.779 . . 1 . . . . 46 D C . 15854 1 559 . 1 1 46 46 ASP CA C 13 54.020 . . 1 . . . . 46 D CA . 15854 1 560 . 1 1 46 46 ASP CB C 13 41.100 . . 1 . . . . 46 D CB . 15854 1 561 . 1 1 46 46 ASP N N 15 120.250 . . 1 . . . . 46 D N . 15854 1 562 . 1 1 47 47 PHE H H 1 9.360 . . 1 . . . . 47 F HN . 15854 1 563 . 1 1 47 47 PHE HA H 1 5.050 . . 1 . . . . 47 F HA . 15854 1 564 . 1 1 47 47 PHE HB2 H 1 1.380 . . 2 . . . . 47 F HB1 . 15854 1 565 . 1 1 47 47 PHE HB3 H 1 1.790 . . 2 . . . . 47 F HB2 . 15854 1 566 . 1 1 47 47 PHE HD1 H 1 6.800 . . 3 . . . . 47 F HD1 . 15854 1 567 . 1 1 47 47 PHE HE1 H 1 6.930 . . 3 . . . . 47 F HE1 . 15854 1 568 . 1 1 47 47 PHE C C 13 176.260 . . 1 . . . . 47 F C . 15854 1 569 . 1 1 47 47 PHE CA C 13 56.370 . . 1 . . . . 47 F CA . 15854 1 570 . 1 1 47 47 PHE CB C 13 42.870 . . 1 . . . . 47 F CB . 15854 1 571 . 1 1 47 47 PHE CD1 C 13 130.89 . . 3 . . . . 47 F CD1 . 15854 1 572 . 1 1 47 47 PHE CE1 C 13 130.89 . . 3 . . . . 47 F CE1 . 15854 1 573 . 1 1 47 47 PHE N N 15 122.500 . . 1 . . . . 47 F N . 15854 1 574 . 1 1 48 48 VAL H H 1 8.580 . . 1 . . . . 48 V HN . 15854 1 575 . 1 1 48 48 VAL HA H 1 5.140 . . 1 . . . . 48 V HA . 15854 1 576 . 1 1 48 48 VAL HB H 1 1.870 . . 1 . . . . 48 V HB . 15854 1 577 . 1 1 48 48 VAL HG11 H 1 0.910 . . 2 . . . . 48 V HG11 . 15854 1 578 . 1 1 48 48 VAL HG12 H 1 0.910 . . 2 . . . . 48 V HG11 . 15854 1 579 . 1 1 48 48 VAL HG13 H 1 0.910 . . 2 . . . . 48 V HG11 . 15854 1 580 . 1 1 48 48 VAL HG21 H 1 0.950 . . 2 . . . . 48 V HG21 . 15854 1 581 . 1 1 48 48 VAL HG22 H 1 0.950 . . 2 . . . . 48 V HG21 . 15854 1 582 . 1 1 48 48 VAL HG23 H 1 0.950 . . 2 . . . . 48 V HG21 . 15854 1 583 . 1 1 48 48 VAL C C 13 175.370 . . 1 . . . . 48 V C . 15854 1 584 . 1 1 48 48 VAL CA C 13 62.200 . . 1 . . . . 48 V CA . 15854 1 585 . 1 1 48 48 VAL CB C 13 33.200 . . 1 . . . . 48 V CB . 15854 1 586 . 1 1 48 48 VAL CG1 C 13 20.600 . . 1 . . . . 48 V CG1 . 15854 1 587 . 1 1 48 48 VAL CG2 C 13 21.150 . . 1 . . . . 48 V CG2 . 15854 1 588 . 1 1 48 48 VAL N N 15 121.930 . . 1 . . . . 48 V N . 15854 1 589 . 1 1 49 49 VAL H H 1 9.440 . . 1 . . . . 49 V HN . 15854 1 590 . 1 1 49 49 VAL HA H 1 5.140 . . 1 . . . . 49 V HA . 15854 1 591 . 1 1 49 49 VAL HB H 1 2.110 . . 1 . . . . 49 V HB . 15854 1 592 . 1 1 49 49 VAL HG11 H 1 1.070 . . 2 . . . . 49 V HG11 . 15854 1 593 . 1 1 49 49 VAL HG12 H 1 1.070 . . 2 . . . . 49 V HG11 . 15854 1 594 . 1 1 49 49 VAL HG13 H 1 1.070 . . 2 . . . . 49 V HG11 . 15854 1 595 . 1 1 49 49 VAL HG21 H 1 0.920 . . 2 . . . . 49 V HG21 . 15854 1 596 . 1 1 49 49 VAL HG22 H 1 0.920 . . 2 . . . . 49 V HG21 . 15854 1 597 . 1 1 49 49 VAL HG23 H 1 0.920 . . 2 . . . . 49 V HG21 . 15854 1 598 . 1 1 49 49 VAL C C 13 175.840 . . 1 . . . . 49 V C . 15854 1 599 . 1 1 49 49 VAL CA C 13 61.040 . . 1 . . . . 49 V CA . 15854 1 600 . 1 1 49 49 VAL CB C 13 33.660 . . 1 . . . . 49 V CB . 15854 1 601 . 1 1 49 49 VAL CG1 C 13 21.180 . . 1 . . . . 49 V CG1 . 15854 1 602 . 1 1 49 49 VAL CG2 C 13 18.490 . . 1 . . . . 49 V CG2 . 15854 1 603 . 1 1 49 49 VAL N N 15 128.130 . . 1 . . . . 49 V N . 15854 1 604 . 1 1 50 50 THR H H 1 9.810 . . 1 . . . . 50 T HN . 15854 1 605 . 1 1 50 50 THR HA H 1 5.530 . . 1 . . . . 50 T HA . 15854 1 606 . 1 1 50 50 THR HB H 1 4.170 . . 1 . . . . 50 T HB . 15854 1 607 . 1 1 50 50 THR HG21 H 1 0.950 . . 1 . . . . 50 T HG21 . 15854 1 608 . 1 1 50 50 THR HG22 H 1 0.950 . . 1 . . . . 50 T HG21 . 15854 1 609 . 1 1 50 50 THR HG23 H 1 0.950 . . 1 . . . . 50 T HG21 . 15854 1 610 . 1 1 50 50 THR C C 13 173.450 . . 1 . . . . 50 T C . 15854 1 611 . 1 1 50 50 THR CA C 13 61.070 . . 1 . . . . 50 T CA . 15854 1 612 . 1 1 50 50 THR CB C 13 70.460 . . 1 . . . . 50 T CB . 15854 1 613 . 1 1 50 50 THR CG2 C 13 21.740 . . 1 . . . . 50 T CG2 . 15854 1 614 . 1 1 50 50 THR N N 15 128.130 . . 1 . . . . 50 T N . 15854 1 615 . 1 1 51 51 SER H H 1 9.380 . . 1 . . . . 51 S HN . 15854 1 616 . 1 1 51 51 SER HA H 1 5.380 . . 1 . . . . 51 S HA . 15854 1 617 . 1 1 51 51 SER HB2 H 1 3.870 . . 2 . . . . 51 S HB2 . 15854 1 618 . 1 1 51 51 SER C C 13 173.450 . . 1 . . . . 51 S C . 15854 1 619 . 1 1 51 51 SER CA C 13 56.960 . . 1 . . . . 51 S CA . 15854 1 620 . 1 1 51 51 SER CB C 13 64.590 . . 1 . . . . 51 S CB . 15854 1 621 . 1 1 51 51 SER N N 15 123.630 . . 1 . . . . 51 S N . 15854 1 622 . 1 1 52 52 LYS H H 1 9.610 . . 1 . . . . 52 K HN . 15854 1 623 . 1 1 52 52 LYS HA H 1 5.270 . . 1 . . . . 52 K HA . 15854 1 624 . 1 1 52 52 LYS HB2 H 1 1.870 . . 2 . . . . 52 K HB1 . 15854 1 625 . 1 1 52 52 LYS HB3 H 1 1.790 . . 2 . . . . 52 K HB2 . 15854 1 626 . 1 1 52 52 LYS HD2 H 1 1.730 . . 2 . . . . 52 K HD1 . 15854 1 627 . 1 1 52 52 LYS HD3 H 1 1.610 . . 2 . . . . 52 K HD2 . 15854 1 628 . 1 1 52 52 LYS HE2 H 1 2.780 . . 2 . . . . 52 K HE2 . 15854 1 629 . 1 1 52 52 LYS HG2 H 1 1.410 . . 2 . . . . 52 K HG2 . 15854 1 630 . 1 1 52 52 LYS C C 13 175.850 . . 1 . . . . 52 K C . 15854 1 631 . 1 1 52 52 LYS CA C 13 56.370 . . 1 . . . . 52 K CA . 15854 1 632 . 1 1 52 52 LYS CB C 13 33.140 . . 1 . . . . 52 K CB . 15854 1 633 . 1 1 52 52 LYS CD C 13 29.370 . . 1 . . . . 52 K CD . 15854 1 634 . 1 1 52 52 LYS CE C 13 41.700 . . 1 . . . . 52 K CE . 15854 1 635 . 1 1 52 52 LYS CG C 13 25.260 . . 1 . . . . 52 K CG . 15854 1 636 . 1 1 52 52 LYS N N 15 125.220 . . 1 . . . . 52 K N . 15854 1 637 . 1 1 53 53 THR H H 1 8.630 . . 1 . . . . 53 T HN . 15854 1 638 . 1 1 53 53 THR HA H 1 5.040 . . 1 . . . . 53 T HA . 15854 1 639 . 1 1 53 53 THR HB H 1 4.580 . . 1 . . . . 53 T HB . 15854 1 640 . 1 1 53 53 THR HG21 H 1 1.230 . . 1 . . . . 53 T HG21 . 15854 1 641 . 1 1 53 53 THR HG22 H 1 1.230 . . 1 . . . . 53 T HG21 . 15854 1 642 . 1 1 53 53 THR HG23 H 1 1.230 . . 1 . . . . 53 T HG21 . 15854 1 643 . 1 1 53 53 THR C C 13 172.990 . . 1 . . . . 53 T C . 15854 1 644 . 1 1 53 53 THR CA C 13 59.290 . . 1 . . . . 53 T CA . 15854 1 645 . 1 1 53 53 THR CB C 13 69.290 . . 1 . . . . 53 T CB . 15854 1 646 . 1 1 53 53 THR CG2 C 13 22.330 . . 1 . . . . 53 T CG2 . 15854 1 647 . 1 1 53 53 THR N N 15 115.190 . . 1 . . . . 53 T N . 15854 1 648 . 1 1 54 54 PRO HA H 1 4.390 . . 1 . . . . 54 P HA . 15854 1 649 . 1 1 54 54 PRO HB2 H 1 1.910 . . 2 . . . . 54 P HB1 . 15854 1 650 . 1 1 54 54 PRO HB3 H 1 2.540 . . 2 . . . . 54 P HB2 . 15854 1 651 . 1 1 54 54 PRO HD2 H 1 4.040 . . 2 . . . . 54 P HD1 . 15854 1 652 . 1 1 54 54 PRO HD3 H 1 3.760 . . 2 . . . . 54 P HD2 . 15854 1 653 . 1 1 54 54 PRO HG2 H 1 2.090 . . 2 . . . . 54 P HG1 . 15854 1 654 . 1 1 54 54 PRO HG3 H 1 2.260 . . 2 . . . . 54 P HG2 . 15854 1 655 . 1 1 54 54 PRO C C 13 177.230 . . 1 . . . . 54 P C . 15854 1 656 . 1 1 54 54 PRO CA C 13 65.760 . . 1 . . . . 54 P CA . 15854 1 657 . 1 1 54 54 PRO CB C 13 31.720 . . 1 . . . . 54 P CB . 15854 1 658 . 1 1 54 54 PRO CD C 13 50.500 . . 1 . . . . 54 P CD . 15854 1 659 . 1 1 54 54 PRO CG C 13 28.200 . . 1 . . . . 54 P CG . 15854 1 660 . 1 1 55 55 ARG H H 1 7.960 . . 1 . . . . 55 R HN . 15854 1 661 . 1 1 55 55 ARG HA H 1 4.540 . . 1 . . . . 55 R HA . 15854 1 662 . 1 1 55 55 ARG HB2 H 1 2.060 . . 2 . . . . 55 R HB1 . 15854 1 663 . 1 1 55 55 ARG HB3 H 1 1.670 . . 2 . . . . 55 R HB2 . 15854 1 664 . 1 1 55 55 ARG HD2 H 1 3.250 . . 2 . . . . 55 R HD1 . 15854 1 665 . 1 1 55 55 ARG HD3 H 1 3.190 . . 2 . . . . 55 R HD2 . 15854 1 666 . 1 1 55 55 ARG HG2 H 1 1.570 . . 2 . . . . 55 R HG1 . 15854 1 667 . 1 1 55 55 ARG HG3 H 1 1.630 . . 2 . . . . 55 R HG2 . 15854 1 668 . 1 1 55 55 ARG C C 13 175.430 . . 1 . . . . 55 R C . 15854 1 669 . 1 1 55 55 ARG CA C 13 55.190 . . 1 . . . . 55 R CA . 15854 1 670 . 1 1 55 55 ARG CB C 13 31.720 . . 1 . . . . 55 R CB . 15854 1 671 . 1 1 55 55 ARG CD C 13 42.870 . . 1 . . . . 55 R CD . 15854 1 672 . 1 1 55 55 ARG CG C 13 27.020 . . 1 . . . . 55 R CG . 15854 1 673 . 1 1 55 55 ARG N N 15 111.250 . . 1 . . . . 55 R N . 15854 1 674 . 1 1 56 56 GLN H H 1 7.510 . . 1 . . . . 56 Q HN . 15854 1 675 . 1 1 56 56 GLN HA H 1 4.930 . . 1 . . . . 56 Q HA . 15854 1 676 . 1 1 56 56 GLN HB2 H 1 2.050 . . 2 . . . . 56 Q HB1 . 15854 1 677 . 1 1 56 56 GLN HB3 H 1 1.910 . . 2 . . . . 56 Q HB2 . 15854 1 678 . 1 1 56 56 GLN HE21 H 1 7.470 . . 2 . . . . 56 Q HE21 . 15854 1 679 . 1 1 56 56 GLN HE22 H 1 7.000 . . 2 . . . . 56 Q HE22 . 15854 1 680 . 1 1 56 56 GLN HG2 H 1 2.360 . . 2 . . . . 56 Q HG1 . 15854 1 681 . 1 1 56 56 GLN HG3 H 1 2.200 . . 2 . . . . 56 Q HG2 . 15854 1 682 . 1 1 56 56 GLN C C 13 173.670 . . 1 . . . . 56 Q C . 15854 1 683 . 1 1 56 56 GLN CA C 13 58.390 . . 1 . . . . 56 Q CA . 15854 1 684 . 1 1 56 56 GLN CB C 13 31.720 . . 1 . . . . 56 Q CB . 15854 1 685 . 1 1 56 56 GLN CG C 13 33.480 . . 1 . . . . 56 Q CG . 15854 1 686 . 1 1 56 56 GLN N N 15 118.000 . . 1 . . . . 56 Q N . 15854 1 687 . 1 1 56 56 GLN NE2 N 15 111.250 . . 1 . . . . 56 Q NE2 . 15854 1 688 . 1 1 57 57 THR H H 1 8.630 . . 1 . . . . 57 T HN . 15854 1 689 . 1 1 57 57 THR HA H 1 5.530 . . 1 . . . . 57 T HA . 15854 1 690 . 1 1 57 57 THR HB H 1 4.030 . . 1 . . . . 57 T HB . 15854 1 691 . 1 1 57 57 THR HG21 H 1 1.160 . . 1 . . . . 57 T HG21 . 15854 1 692 . 1 1 57 57 THR HG22 H 1 1.160 . . 1 . . . . 57 T HG21 . 15854 1 693 . 1 1 57 57 THR HG23 H 1 1.160 . . 1 . . . . 57 T HG21 . 15854 1 694 . 1 1 57 57 THR C C 13 173.300 . . 1 . . . . 57 T C . 15854 1 695 . 1 1 57 57 THR CA C 13 64.450 . . 1 . . . . 57 T CA . 15854 1 696 . 1 1 57 57 THR CB C 13 71.630 . . 1 . . . . 57 T CB . 15854 1 697 . 1 1 57 57 THR CG2 C 13 21.150 . . 1 . . . . 57 T CG2 . 15854 1 698 . 1 1 57 57 THR N N 15 121.380 . . 1 . . . . 57 T N . 15854 1 699 . 1 1 58 58 VAL H H 1 8.920 . . 1 . . . . 58 V HN . 15854 1 700 . 1 1 58 58 VAL HA H 1 5.100 . . 1 . . . . 58 V HA . 15854 1 701 . 1 1 58 58 VAL HB H 1 2.010 . . 1 . . . . 58 V HB . 15854 1 702 . 1 1 58 58 VAL HG21 H 1 0.960 . . 2 . . . . 58 V HG21 . 15854 1 703 . 1 1 58 58 VAL HG22 H 1 0.960 . . 2 . . . . 58 V HG21 . 15854 1 704 . 1 1 58 58 VAL HG23 H 1 0.960 . . 2 . . . . 58 V HG21 . 15854 1 705 . 1 1 58 58 VAL C C 13 173.800 . . 1 . . . . 58 V C . 15854 1 706 . 1 1 58 58 VAL CA C 13 54.600 . . 1 . . . . 58 V CA . 15854 1 707 . 1 1 58 58 VAL CB C 13 34.660 . . 1 . . . . 58 V CB . 15854 1 708 . 1 1 58 58 VAL CG2 C 13 21.100 . . 1 . . . . 58 V CG2 . 15854 1 709 . 1 1 58 58 VAL N N 15 125.320 . . 1 . . . . 58 V N . 15854 1 710 . 1 1 59 59 THR H H 1 8.830 . . 1 . . . . 59 T HN . 15854 1 711 . 1 1 59 59 THR HA H 1 5.320 . . 1 . . . . 59 T HA . 15854 1 712 . 1 1 59 59 THR HB H 1 3.860 . . 1 . . . . 59 T HB . 15854 1 713 . 1 1 59 59 THR HG21 H 1 1.170 . . 1 . . . . 59 T HG21 . 15854 1 714 . 1 1 59 59 THR HG22 H 1 1.170 . . 1 . . . . 59 T HG21 . 15854 1 715 . 1 1 59 59 THR HG23 H 1 1.170 . . 1 . . . . 59 T HG21 . 15854 1 716 . 1 1 59 59 THR C C 13 172.980 . . 1 . . . . 59 T C . 15854 1 717 . 1 1 59 59 THR CA C 13 61.650 . . 1 . . . . 59 T CA . 15854 1 718 . 1 1 59 59 THR CB C 13 71.040 . . 1 . . . . 59 T CB . 15854 1 719 . 1 1 59 59 THR CG2 C 13 21.740 . . 1 . . . . 59 T CG2 . 15854 1 720 . 1 1 59 59 THR N N 15 124.190 . . 1 . . . . 59 T N . 15854 1 721 . 1 1 60 60 ASN H H 1 9.340 . . 1 . . . . 60 N HN . 15854 1 722 . 1 1 60 60 ASN HA H 1 5.400 . . 1 . . . . 60 N HA . 15854 1 723 . 1 1 60 60 ASN HB2 H 1 2.760 . . 2 . . . . 60 N HB1 . 15854 1 724 . 1 1 60 60 ASN HB3 H 1 2.600 . . 2 . . . . 60 N HB2 . 15854 1 725 . 1 1 60 60 ASN HD21 H 1 8.540 . . 2 . . . . 60 N HD21 . 15854 1 726 . 1 1 60 60 ASN HD22 H 1 8.150 . . 2 . . . . 60 N HD22 . 15854 1 727 . 1 1 60 60 ASN C C 13 172.850 . . 1 . . . . 60 N C . 15854 1 728 . 1 1 60 60 ASN CA C 13 52.260 . . 1 . . . . 60 N CA . 15854 1 729 . 1 1 60 60 ASN CB C 13 43.460 . . 1 . . . . 60 N CB . 15854 1 730 . 1 1 60 60 ASN N N 15 124.730 . . 1 . . . . 60 N N . 15854 1 731 . 1 1 60 60 ASN ND2 N 15 118.530 . . 1 . . . . 60 N ND2 . 15854 1 732 . 1 1 61 61 SER H H 1 8.890 . . 1 . . . . 61 S HN . 15854 1 733 . 1 1 61 61 SER HA H 1 5.490 . . 1 . . . . 61 S HA . 15854 1 734 . 1 1 61 61 SER HB2 H 1 3.950 . . 2 . . . . 61 S HB2 . 15854 1 735 . 1 1 61 61 SER C C 13 172.560 . . 1 . . . . 61 S C . 15854 1 736 . 1 1 61 61 SER CA C 13 56.370 . . 1 . . . . 61 S CA . 15854 1 737 . 1 1 61 61 SER CB C 13 65.600 . . 1 . . . . 61 S CB . 15854 1 738 . 1 1 61 61 SER N N 15 115.130 . . 1 . . . . 61 S N . 15854 1 739 . 1 1 62 62 PHE H H 1 8.330 . . 1 . . . . 62 F HN . 15854 1 740 . 1 1 62 62 PHE HA H 1 5.060 . . 1 . . . . 62 F HA . 15854 1 741 . 1 1 62 62 PHE HB2 H 1 3.290 . . 2 . . . . 62 F HB1 . 15854 1 742 . 1 1 62 62 PHE HB3 H 1 3.060 . . 2 . . . . 62 F HB2 . 15854 1 743 . 1 1 62 62 PHE HD1 H 1 6.540 . . 3 . . . . 62 F HD1 . 15854 1 744 . 1 1 62 62 PHE HE1 H 1 6.380 . . 3 . . . . 62 F HE1 . 15854 1 745 . 1 1 62 62 PHE C C 13 172.600 . . 1 . . . . 62 F C . 15854 1 746 . 1 1 62 62 PHE CA C 13 56.370 . . 1 . . . . 62 F CA . 15854 1 747 . 1 1 62 62 PHE CB C 13 40.520 . . 1 . . . . 62 F CB . 15854 1 748 . 1 1 62 62 PHE CD1 C 13 131.68 . . 3 . . . . 62 F CD1 . 15854 1 749 . 1 1 62 62 PHE CE1 C 13 128.8 . . 3 . . . . 62 F CE1 . 15854 1 750 . 1 1 62 62 PHE N N 15 117.430 . . 1 . . . . 62 F N . 15854 1 751 . 1 1 63 63 THR H H 1 9.710 . . 1 . . . . 63 T HN . 15854 1 752 . 1 1 63 63 THR HA H 1 5.550 . . 1 . . . . 63 T HA . 15854 1 753 . 1 1 63 63 THR HB H 1 3.820 . . 1 . . . . 63 T HB . 15854 1 754 . 1 1 63 63 THR HG21 H 1 1.500 . . 1 . . . . 63 T HG21 . 15854 1 755 . 1 1 63 63 THR HG22 H 1 1.500 . . 1 . . . . 63 T HG21 . 15854 1 756 . 1 1 63 63 THR HG23 H 1 1.500 . . 1 . . . . 63 T HG21 . 15854 1 757 . 1 1 63 63 THR C C 13 175.450 . . 1 . . . . 63 T C . 15854 1 758 . 1 1 63 63 THR CA C 13 61.060 . . 1 . . . . 63 T CA . 15854 1 759 . 1 1 63 63 THR CB C 13 71.630 . . 1 . . . . 63 T CB . 15854 1 760 . 1 1 63 63 THR CG2 C 13 21.740 . . 1 . . . . 63 T CG2 . 15854 1 761 . 1 1 63 63 THR N N 15 119.630 . . 1 . . . . 63 T N . 15854 1 762 . 1 1 64 64 LEU H H 1 9.250 . . 1 . . . . 64 L HN . 15854 1 763 . 1 1 64 64 LEU HA H 1 4.410 . . 1 . . . . 64 L HA . 15854 1 764 . 1 1 64 64 LEU HB2 H 1 1.690 . . 2 . . . . 64 L HB1 . 15854 1 765 . 1 1 64 64 LEU HB3 H 1 1.970 . . 2 . . . . 64 L HB2 . 15854 1 766 . 1 1 64 64 LEU HD11 H 1 1.260 . . 2 . . . . 64 L HD11 . 15854 1 767 . 1 1 64 64 LEU HD12 H 1 1.260 . . 2 . . . . 64 L HD11 . 15854 1 768 . 1 1 64 64 LEU HD13 H 1 1.260 . . 2 . . . . 64 L HD11 . 15854 1 769 . 1 1 64 64 LEU HD21 H 1 0.694 . . 2 . . . . 64 L HD21 . 15854 1 770 . 1 1 64 64 LEU HD22 H 1 0.694 . . 2 . . . . 64 L HD21 . 15854 1 771 . 1 1 64 64 LEU HD23 H 1 0.694 . . 2 . . . . 64 L HD21 . 15854 1 772 . 1 1 64 64 LEU HG H 1 2.350 . . 1 . . . . 64 L HG . 15854 1 773 . 1 1 64 64 LEU C C 13 178.310 . . 1 . . . . 64 L C . 15854 1 774 . 1 1 64 64 LEU CA C 13 56.370 . . 1 . . . . 64 L CA . 15854 1 775 . 1 1 64 64 LEU CB C 13 41.700 . . 1 . . . . 64 L CB . 15854 1 776 . 1 1 64 64 LEU CD1 C 13 27.020 . . 1 . . . . 64 L CD1 . 15854 1 777 . 1 1 64 64 LEU CD2 C 13 22.910 . . 1 . . . . 64 L CD2 . 15854 1 778 . 1 1 64 64 LEU CG C 13 26.430 . . 1 . . . . 64 L CG . 15854 1 779 . 1 1 64 64 LEU N N 15 126.430 . . 1 . . . . 64 L N . 15854 1 780 . 1 1 65 65 GLY H H 1 9.1210 . . 1 . . . . 65 G HN . 15854 1 781 . 1 1 65 65 GLY HA2 H 1 4.280 . . 2 . . . . 65 G HA1 . 15854 1 782 . 1 1 65 65 GLY HA3 H 1 3.240 . . 2 . . . . 65 G HA2 . 15854 1 783 . 1 1 65 65 GLY C C 13 173.200 . . 1 . . . . 65 G C . 15854 1 784 . 1 1 65 65 GLY CA C 13 45.800 . . 1 . . . . 65 G CA . 15854 1 785 . 1 1 65 65 GLY N N 15 107.310 . . 1 . . . . 65 G N . 15854 1 786 . 1 1 66 66 LYS H H 1 7.990 . . 1 . . . . 66 K HN . 15854 1 787 . 1 1 66 66 LYS HA H 1 4.790 . . 1 . . . . 66 K HA . 15854 1 788 . 1 1 66 66 LYS HB2 H 1 1.970 . . 2 . . . . 66 K HB1 . 15854 1 789 . 1 1 66 66 LYS HB3 H 1 1.830 . . 2 . . . . 66 K HB2 . 15854 1 790 . 1 1 66 66 LYS HD2 H 1 1.780 . . 2 . . . . 66 K HD2 . 15854 1 791 . 1 1 66 66 LYS HE2 H 1 3.090 . . 2 . . . . 66 K HE2 . 15854 1 792 . 1 1 66 66 LYS HG2 H 1 1.410 . . 2 . . . . 66 K HG2 . 15854 1 793 . 1 1 66 66 LYS C C 13 175.500 . . 1 . . . . 66 K C . 15854 1 794 . 1 1 66 66 LYS CA C 13 54.000 . . 1 . . . . 66 K CA . 15854 1 795 . 1 1 66 66 LYS CB C 13 34.660 . . 1 . . . . 66 K CB . 15854 1 796 . 1 1 66 66 LYS CD C 13 29.370 . . 1 . . . . 66 K CD . 15854 1 797 . 1 1 66 66 LYS CE C 13 42.280 . . 1 . . . . 66 K CE . 15854 1 798 . 1 1 66 66 LYS CG C 13 24.100 . . 1 . . . . 66 K CG . 15854 1 799 . 1 1 66 66 LYS N N 15 120.820 . . 1 . . . . 66 K N . 15854 1 800 . 1 1 67 67 GLU H H 1 8.880 . . 1 . . . . 67 E HN . 15854 1 801 . 1 1 67 67 GLU HA H 1 4.290 . . 1 . . . . 67 E HA . 15854 1 802 . 1 1 67 67 GLU HB2 H 1 2.000 . . 2 . . . . 67 E HB1 . 15854 1 803 . 1 1 67 67 GLU HB3 H 1 1.940 . . 2 . . . . 67 E HB2 . 15854 1 804 . 1 1 67 67 GLU HG2 H 1 2.070 . . 2 . . . . 67 E HG2 . 15854 1 805 . 1 1 67 67 GLU C C 13 174.820 . . 1 . . . . 67 E C . 15854 1 806 . 1 1 67 67 GLU CA C 13 58.720 . . 1 . . . . 67 E CA . 15854 1 807 . 1 1 67 67 GLU CB C 13 29.960 . . 1 . . . . 67 E CB . 15854 1 808 . 1 1 67 67 GLU N N 15 129.250 . . 1 . . . . 67 E N . 15854 1 809 . 1 1 68 68 ALA H H 1 9.430 . . 1 . . . . 68 A HN . 15854 1 810 . 1 1 68 68 ALA HA H 1 4.920 . . 1 . . . . 68 A HA . 15854 1 811 . 1 1 68 68 ALA HB1 H 1 1.670 . . 1 . . . . 68 A HB1 . 15854 1 812 . 1 1 68 68 ALA HB2 H 1 1.670 . . 1 . . . . 68 A HB1 . 15854 1 813 . 1 1 68 68 ALA HB3 H 1 1.670 . . 1 . . . . 68 A HB1 . 15854 1 814 . 1 1 68 68 ALA C C 13 175.630 . . 1 . . . . 68 A C . 15854 1 815 . 1 1 68 68 ALA CA C 13 50.490 . . 1 . . . . 68 A CA . 15854 1 816 . 1 1 68 68 ALA CB C 13 22.910 . . 1 . . . . 68 A CB . 15854 1 817 . 1 1 68 68 ALA N N 15 130.330 . . 1 . . . . 68 A N . 15854 1 818 . 1 1 69 69 ASP H H 1 8.380 . . 1 . . . . 69 D HN . 15854 1 819 . 1 1 69 69 ASP HA H 1 5.210 . . 1 . . . . 69 D HA . 15854 1 820 . 1 1 69 69 ASP HB2 H 1 2.650 . . 2 . . . . 69 D HB2 . 15854 1 821 . 1 1 69 69 ASP C C 13 175.100 . . 1 . . . . 69 D C . 15854 1 822 . 1 1 69 69 ASP CA C 13 53.440 . . 1 . . . . 69 D CA . 15854 1 823 . 1 1 69 69 ASP CB C 13 41.700 . . 1 . . . . 69 D CB . 15854 1 824 . 1 1 69 69 ASP N N 15 119.630 . . 1 . . . . 69 D N . 15854 1 825 . 1 1 70 70 ILE H H 1 9.120 . . 1 . . . . 70 I HN . 15854 1 826 . 1 1 70 70 ILE HA H 1 4.540 . . 1 . . . . 70 I HA . 15854 1 827 . 1 1 70 70 ILE HB H 1 1.930 . . 1 . . . . 70 I HB . 15854 1 828 . 1 1 70 70 ILE HD11 H 1 0.570 . . 1 . . . . 70 I HD11 . 15854 1 829 . 1 1 70 70 ILE HD12 H 1 0.570 . . 1 . . . . 70 I HD11 . 15854 1 830 . 1 1 70 70 ILE HD13 H 1 0.570 . . 1 . . . . 70 I HD11 . 15854 1 831 . 1 1 70 70 ILE HG12 H 1 1.110 . . 1 . . . . 70 I HG11 . 15854 1 832 . 1 1 70 70 ILE HG13 H 1 1.420 . . 1 . . . . 70 I HG12 . 15854 1 833 . 1 1 70 70 ILE HG21 H 1 0.660 . . 1 . . . . 70 I HG21 . 15854 1 834 . 1 1 70 70 ILE HG22 H 1 0.660 . . 1 . . . . 70 I HG21 . 15854 1 835 . 1 1 70 70 ILE HG23 H 1 0.660 . . 1 . . . . 70 I HG21 . 15854 1 836 . 1 1 70 70 ILE C C 13 175.390 . . 1 . . . . 70 I C . 15854 1 837 . 1 1 70 70 ILE CA C 13 56.960 . . 1 . . . . 70 I CA . 15854 1 838 . 1 1 70 70 ILE CB C 13 38.760 . . 1 . . . . 70 I CB . 15854 1 839 . 1 1 70 70 ILE CD1 C 13 9.410 . . 1 . . . . 70 I CD1 . 15854 1 840 . 1 1 70 70 ILE CG1 C 13 27.020 . . 1 . . . . 70 I CG1 . 15854 1 841 . 1 1 70 70 ILE CG2 C 13 17.050 . . 1 . . . . 70 I CG2 . 15854 1 842 . 1 1 70 70 ILE N N 15 126.430 . . 1 . . . . 70 I N . 15854 1 843 . 1 1 71 71 THR H H 1 9.460 . . 1 . . . . 71 T HN . 15854 1 844 . 1 1 71 71 THR HA H 1 5.310 . . 1 . . . . 71 T HA . 15854 1 845 . 1 1 71 71 THR HB H 1 4.020 . . 1 . . . . 71 T HB . 15854 1 846 . 1 1 71 71 THR HG21 H 1 1.360 . . 1 . . . . 71 T HG21 . 15854 1 847 . 1 1 71 71 THR HG22 H 1 1.360 . . 1 . . . . 71 T HG21 . 15854 1 848 . 1 1 71 71 THR HG23 H 1 1.360 . . 1 . . . . 71 T HG21 . 15854 1 849 . 1 1 71 71 THR C C 13 174.985 . . 1 . . . . 71 T C . 15854 1 850 . 1 1 71 71 THR CA C 13 61.650 . . 1 . . . . 71 T CA . 15854 1 851 . 1 1 71 71 THR CB C 13 69.870 . . 1 . . . . 71 T CB . 15854 1 852 . 1 1 71 71 THR CG2 C 13 21.150 . . 1 . . . . 71 T CG2 . 15854 1 853 . 1 1 71 71 THR N N 15 123.630 . . 1 . . . . 71 T N . 15854 1 854 . 1 1 72 72 THR H H 1 9.090 . . 1 . . . . 72 T HN . 15854 1 855 . 1 1 72 72 THR HA H 1 4.350 . . 1 . . . . 72 T HA . 15854 1 856 . 1 1 72 72 THR HB H 1 3.930 . . 1 . . . . 72 T HB . 15854 1 857 . 1 1 72 72 THR HG21 H 1 1.340 . . 1 . . . . 72 T HG21 . 15854 1 858 . 1 1 72 72 THR HG22 H 1 1.340 . . 1 . . . . 72 T HG21 . 15854 1 859 . 1 1 72 72 THR HG23 H 1 1.340 . . 1 . . . . 72 T HG21 . 15854 1 860 . 1 1 72 72 THR C C 13 177.400 . . 1 . . . . 72 T C . 15854 1 861 . 1 1 72 72 THR CA C 13 61.460 . . 1 . . . . 72 T CA . 15854 1 862 . 1 1 72 72 THR CB C 13 69.870 . . 1 . . . . 72 T CB . 15854 1 863 . 1 1 72 72 THR CG2 C 13 20.570 . . 1 . . . . 72 T CG2 . 15854 1 864 . 1 1 72 72 THR N N 15 116.880 . . 1 . . . . 72 T N . 15854 1 865 . 1 1 73 73 MET HA H 1 4.140 . . 1 . . . . 73 M HA . 15854 1 866 . 1 1 73 73 MET HB2 H 1 2.660 . . 2 . . . . 73 M HB1 . 15854 1 867 . 1 1 73 73 MET HB3 H 1 2.740 . . 2 . . . . 73 M HB2 . 15854 1 868 . 1 1 73 73 MET HE1 H 1 2.070 . . 1 . . . . 73 M HE1 . 15854 1 869 . 1 1 73 73 MET HE2 H 1 2.070 . . 1 . . . . 73 M HE1 . 15854 1 870 . 1 1 73 73 MET HE3 H 1 2.070 . . 1 . . . . 73 M HE1 . 15854 1 871 . 1 1 73 73 MET HG2 H 1 2.230 . . 2 . . . . 73 M HG1 . 15854 1 872 . 1 1 73 73 MET HG3 H 1 2.040 . . 2 . . . . 73 M HG2 . 15854 1 873 . 1 1 73 73 MET C C 13 176.100 . . 1 . . . . 73 M C . 15854 1 874 . 1 1 73 73 MET CA C 13 58.700 . . 1 . . . . 73 M CA . 15854 1 875 . 1 1 73 73 MET CB C 13 33.480 . . 1 . . . . 73 M CB . 15854 1 876 . 1 1 73 73 MET CE C 13 17.630 . . 1 . . . . 73 M CE . 15854 1 877 . 1 1 74 74 ASP H H 1 8.590 . . 1 . . . . 74 D HN . 15854 1 878 . 1 1 74 74 ASP HA H 1 4.637 . . 1 . . . . 74 D HA . 15854 1 879 . 1 1 74 74 ASP HB2 H 1 2.963 . . 2 . . . . 74 D HB1 . 15854 1 880 . 1 1 74 74 ASP HB3 H 1 2.360 . . 2 . . . . 74 D HB2 . 15854 1 881 . 1 1 74 74 ASP C C 13 175.130 . . 1 . . . . 74 D C . 15854 1 882 . 1 1 74 74 ASP CA C 13 52.850 . . 1 . . . . 74 D CA . 15854 1 883 . 1 1 74 74 ASP CB C 13 39.350 . . 1 . . . . 74 D CB . 15854 1 884 . 1 1 74 74 ASP N N 15 112.930 . . 1 . . . . 74 D N . 15854 1 885 . 1 1 75 75 GLY H H 1 7.980 . . 1 . . . . 75 G HN . 15854 1 886 . 1 1 75 75 GLY HA2 H 1 3.660 . . 2 . . . . 75 G HA1 . 15854 1 887 . 1 1 75 75 GLY HA3 H 1 4.160 . . 2 . . . . 75 G HA2 . 15854 1 888 . 1 1 75 75 GLY C C 13 174.725 . . 1 . . . . 75 G C . 15854 1 889 . 1 1 75 75 GLY CA C 13 45.800 . . 1 . . . . 75 G CA . 15854 1 890 . 1 1 75 75 GLY N N 15 107.880 . . 1 . . . . 75 G N . 15854 1 891 . 1 1 76 76 LYS H H 1 7.850 . . 1 . . . . 76 K HN . 15854 1 892 . 1 1 76 76 LYS HA H 1 4.396 . . 1 . . . . 76 K HA . 15854 1 893 . 1 1 76 76 LYS HB2 H 1 1.850 . . 2 . . . . 76 K HB1 . 15854 1 894 . 1 1 76 76 LYS HB3 H 1 1.770 . . 2 . . . . 76 K HB2 . 15854 1 895 . 1 1 76 76 LYS HD2 H 1 1.597 . . 2 . . . . 76 K HD2 . 15854 1 896 . 1 1 76 76 LYS HE2 H 1 2.970 . . 2 . . . . 76 K HE2 . 15854 1 897 . 1 1 76 76 LYS HG2 H 1 1.493 . . 2 . . . . 76 K HG2 . 15854 1 898 . 1 1 76 76 LYS C C 13 174.820 . . 1 . . . . 76 K C . 15854 1 899 . 1 1 76 76 LYS CA C 13 55.780 . . 1 . . . . 76 K CA . 15854 1 900 . 1 1 76 76 LYS CB C 13 32.890 . . 1 . . . . 76 K CB . 15854 1 901 . 1 1 76 76 LYS CD C 13 28.890 . . 1 . . . . 76 K CD . 15854 1 902 . 1 1 76 76 LYS CE C 13 42.100 . . 1 . . . . 76 K CE . 15854 1 903 . 1 1 76 76 LYS CG C 13 24.400 . . 1 . . . . 76 K CG . 15854 1 904 . 1 1 76 76 LYS N N 15 121.380 . . 1 . . . . 76 K N . 15854 1 905 . 1 1 77 77 LYS H H 1 8.210 . . 1 . . . . 77 K HN . 15854 1 906 . 1 1 77 77 LYS HA H 1 5.410 . . 1 . . . . 77 K HA . 15854 1 907 . 1 1 77 77 LYS HB2 H 1 1.930 . . 2 . . . . 77 K HB1 . 15854 1 908 . 1 1 77 77 LYS HB3 H 1 1.760 . . 2 . . . . 77 K HB2 . 15854 1 909 . 1 1 77 77 LYS HD2 H 1 1.670 . . 2 . . . . 77 K HD2 . 15854 1 910 . 1 1 77 77 LYS HE2 H 1 2.940 . . 2 . . . . 77 K HE2 . 15854 1 911 . 1 1 77 77 LYS HG2 H 1 1.490 . . 2 . . . . 77 K HG2 . 15854 1 912 . 1 1 77 77 LYS C C 13 176.200 . . 1 . . . . 77 K C . 15854 1 913 . 1 1 77 77 LYS CA C 13 54.600 . . 1 . . . . 77 K CA . 15854 1 914 . 1 1 77 77 LYS CB C 13 34.060 . . 1 . . . . 77 K CB . 15854 1 915 . 1 1 77 77 LYS CD C 13 28.780 . . 1 . . . . 77 K CD . 15854 1 916 . 1 1 77 77 LYS CE C 13 41.830 . . 1 . . . . 77 K CE . 15854 1 917 . 1 1 77 77 LYS CG C 13 24.670 . . 1 . . . . 77 K CG . 15854 1 918 . 1 1 77 77 LYS N N 15 119.130 . . 1 . . . . 77 K N . 15854 1 919 . 1 1 78 78 LEU H H 1 9.310 . . 1 . . . . 78 L HN . 15854 1 920 . 1 1 78 78 LEU HA H 1 4.790 . . 1 . . . . 78 L HA . 15854 1 921 . 1 1 78 78 LEU HB2 H 1 1.660 . . 2 . . . . 78 L HB2 . 15854 1 922 . 1 1 78 78 LEU HD11 H 1 0.730 . . 2 . . . . 78 L HD11 . 15854 1 923 . 1 1 78 78 LEU HD12 H 1 0.730 . . 2 . . . . 78 L HD11 . 15854 1 924 . 1 1 78 78 LEU HD13 H 1 0.730 . . 2 . . . . 78 L HD11 . 15854 1 925 . 1 1 78 78 LEU HD21 H 1 0.710 . . 2 . . . . 78 L HD21 . 15854 1 926 . 1 1 78 78 LEU HD22 H 1 0.710 . . 2 . . . . 78 L HD21 . 15854 1 927 . 1 1 78 78 LEU HD23 H 1 0.710 . . 2 . . . . 78 L HD21 . 15854 1 928 . 1 1 78 78 LEU HG H 1 1.430 . . 1 . . . . 78 L HG . 15854 1 929 . 1 1 78 78 LEU C C 13 175.100 . . 1 . . . . 78 L C . 15854 1 930 . 1 1 78 78 LEU CA C 13 54.000 . . 1 . . . . 78 L CA . 15854 1 931 . 1 1 78 78 LEU CB C 13 44.630 . . 1 . . . . 78 L CB . 15854 1 932 . 1 1 78 78 LEU CD1 C 13 25.260 . . 1 . . . . 78 L CD1 . 15854 1 933 . 1 1 78 78 LEU CD2 C 13 27.030 . . 1 . . . . 78 L CD2 . 15854 1 934 . 1 1 78 78 LEU CG C 13 27.020 . . 1 . . . . 78 L CG . 15854 1 935 . 1 1 78 78 LEU N N 15 123.630 . . 1 . . . . 78 L N . 15854 1 936 . 1 1 79 79 LYS H H 1 8.430 . . 1 . . . . 79 K HN . 15854 1 937 . 1 1 79 79 LYS HA H 1 5.530 . . 1 . . . . 79 K HA . 15854 1 938 . 1 1 79 79 LYS HB2 H 1 1.760 . . 2 . . . . 79 K HB2 . 15854 1 939 . 1 1 79 79 LYS HD2 H 1 1.760 . . 2 . . . . 79 K HD2 . 15854 1 940 . 1 1 79 79 LYS HE2 H 1 2.980 . . 2 . . . . 79 K HE2 . 15854 1 941 . 1 1 79 79 LYS HG2 H 1 1.430 . . 2 . . . . 79 K HG2 . 15854 1 942 . 1 1 79 79 LYS CA C 13 54.020 . . 1 . . . . 79 K CA . 15854 1 943 . 1 1 79 79 LYS CB C 13 32.890 . . 1 . . . . 79 K CB . 15854 1 944 . 1 1 79 79 LYS CD C 13 28.780 . . 1 . . . . 79 K CD . 15854 1 945 . 1 1 79 79 LYS CE C 13 42.290 . . 1 . . . . 79 K CE . 15854 1 946 . 1 1 79 79 LYS CG C 13 24.080 . . 1 . . . . 79 K CG . 15854 1 947 . 1 1 79 79 LYS N N 15 121.930 . . 1 . . . . 79 K N . 15854 1 948 . 1 1 80 80 CYS H H 1 8.910 . . 1 . . . . 80 C HN . 15854 1 949 . 1 1 80 80 CYS HA H 1 4.990 . . 1 . . . . 80 C HA . 15854 1 950 . 1 1 80 80 CYS HB2 H 1 2.990 . . 2 . . . . 80 C HB1 . 15854 1 951 . 1 1 80 80 CYS HB3 H 1 2.670 . . 2 . . . . 80 C HB2 . 15854 1 952 . 1 1 80 80 CYS C C 13 175.870 . . 1 . . . . 80 C C . 15854 1 953 . 1 1 80 80 CYS CA C 13 56.940 . . 1 . . . . 80 C CA . 15854 1 954 . 1 1 80 80 CYS CB C 13 31.130 . . 1 . . . . 80 C CB . 15854 1 955 . 1 1 80 80 CYS N N 15 117.930 . . 1 . . . . 80 C N . 15854 1 956 . 1 1 81 81 THR H H 1 8.620 . . 1 . . . . 81 T HN . 15854 1 957 . 1 1 81 81 THR HA H 1 5.210 . . 1 . . . . 81 T HA . 15854 1 958 . 1 1 81 81 THR HB H 1 3.910 . . 1 . . . . 81 T HB . 15854 1 959 . 1 1 81 81 THR HG21 H 1 0.670 . . 1 . . . . 81 T HG21 . 15854 1 960 . 1 1 81 81 THR HG22 H 1 0.670 . . 1 . . . . 81 T HG21 . 15854 1 961 . 1 1 81 81 THR HG23 H 1 0.670 . . 1 . . . . 81 T HG21 . 15854 1 962 . 1 1 81 81 THR C C 13 172.330 . . 1 . . . . 81 T C . 15854 1 963 . 1 1 81 81 THR CA C 13 61.070 . . 1 . . . . 81 T CA . 15854 1 964 . 1 1 81 81 THR CB C 13 69.870 . . 1 . . . . 81 T CB . 15854 1 965 . 1 1 81 81 THR CG2 C 13 21.150 . . 1 . . . . 81 T CG2 . 15854 1 966 . 1 1 81 81 THR N N 15 116.330 . . 1 . . . . 81 T N . 15854 1 967 . 1 1 82 82 VAL H H 1 9.510 . . 1 . . . . 82 V HN . 15854 1 968 . 1 1 82 82 VAL HA H 1 4.313 . . 1 . . . . 82 V HA . 15854 1 969 . 1 1 82 82 VAL HB H 1 1.310 . . 1 . . . . 82 V HB . 15854 1 970 . 1 1 82 82 VAL HG11 H 1 -0.100 . . 2 . . . . 82 V HG11 . 15854 1 971 . 1 1 82 82 VAL HG12 H 1 -0.100 . . 2 . . . . 82 V HG11 . 15854 1 972 . 1 1 82 82 VAL HG13 H 1 -0.100 . . 2 . . . . 82 V HG11 . 15854 1 973 . 1 1 82 82 VAL HG21 H 1 0.450 . . 2 . . . . 82 V HG21 . 15854 1 974 . 1 1 82 82 VAL HG22 H 1 0.450 . . 2 . . . . 82 V HG21 . 15854 1 975 . 1 1 82 82 VAL HG23 H 1 0.450 . . 2 . . . . 82 V HG21 . 15854 1 976 . 1 1 82 82 VAL C C 13 175.200 . . 1 . . . . 82 V C . 15854 1 977 . 1 1 82 82 VAL CA C 13 61.060 . . 1 . . . . 82 V CA . 15854 1 978 . 1 1 82 82 VAL CB C 13 32.300 . . 1 . . . . 82 V CB . 15854 1 979 . 1 1 82 82 VAL CG1 C 13 17.630 . . 1 . . . . 82 V CG1 . 15854 1 980 . 1 1 82 82 VAL CG2 C 13 21.740 . . 1 . . . . 82 V CG2 . 15854 1 981 . 1 1 82 82 VAL N N 15 132.030 . . 1 . . . . 82 V N . 15854 1 982 . 1 1 83 83 HIS H H 1 8.802 . . 1 . . . . 83 H HN . 15854 1 983 . 1 1 83 83 HIS HA H 1 4.973 . . 1 . . . . 83 H HA . 15854 1 984 . 1 1 83 83 HIS HB2 H 1 2.890 . . 2 . . . . 83 H HB1 . 15854 1 985 . 1 1 83 83 HIS HB3 H 1 3.080 . . 2 . . . . 83 H HB2 . 15854 1 986 . 1 1 83 83 HIS HD2 H 1 7.060 . . 1 . . . . 83 H HD2 . 15854 1 987 . 1 1 83 83 HIS C C 13 173.400 . . 1 . . . . 83 H C . 15854 1 988 . 1 1 83 83 HIS CA C 13 55.020 . . 1 . . . . 83 H CA . 15854 1 989 . 1 1 83 83 HIS CB C 13 34.000 . . 1 . . . . 83 H CB . 15854 1 990 . 1 1 83 83 HIS CD2 C 13 120.58 . . 1 . . . . 83 H CD2 . 15854 1 991 . 1 1 83 83 HIS N N 15 124.190 . . 1 . . . . 83 H N . 15854 1 992 . 1 1 84 84 LEU H H 1 8.833 . . 1 . . . . 84 L HN . 15854 1 993 . 1 1 84 84 LEU HA H 1 5.355 . . 1 . . . . 84 L HA . 15854 1 994 . 1 1 84 84 LEU HB2 H 1 1.484 . . 2 . . . . 84 L HB1 . 15854 1 995 . 1 1 84 84 LEU HB3 H 1 1.974 . . 2 . . . . 84 L HB2 . 15854 1 996 . 1 1 84 84 LEU HD11 H 1 1.050 . . 2 . . . . 84 L HD11 . 15854 1 997 . 1 1 84 84 LEU HD12 H 1 1.050 . . 2 . . . . 84 L HD11 . 15854 1 998 . 1 1 84 84 LEU HD13 H 1 1.050 . . 2 . . . . 84 L HD11 . 15854 1 999 . 1 1 84 84 LEU HD21 H 1 0.968 . . 2 . . . . 84 L HD21 . 15854 1 1000 . 1 1 84 84 LEU HD22 H 1 0.968 . . 2 . . . . 84 L HD21 . 15854 1 1001 . 1 1 84 84 LEU HD23 H 1 0.968 . . 2 . . . . 84 L HD21 . 15854 1 1002 . 1 1 84 84 LEU HG H 1 1.550 . . 1 . . . . 84 L HG . 15854 1 1003 . 1 1 84 84 LEU C C 13 176.400 . . 1 . . . . 84 L C . 15854 1 1004 . 1 1 84 84 LEU CA C 13 53.710 . . 1 . . . . 84 L CA . 15854 1 1005 . 1 1 84 84 LEU CB C 13 44.050 . . 1 . . . . 84 L CB . 15854 1 1006 . 1 1 84 84 LEU CD1 C 13 25.850 . . 1 . . . . 84 L CD1 . 15854 1 1007 . 1 1 84 84 LEU CD2 C 13 23.500 . . 1 . . . . 84 L CD2 . 15854 1 1008 . 1 1 84 84 LEU CG C 13 27.200 . . 1 . . . . 84 L CG . 15854 1 1009 . 1 1 84 84 LEU N N 15 122.500 . . 1 . . . . 84 L N . 15854 1 1010 . 1 1 85 85 ALA H H 1 9.406 . . 1 . . . . 85 A HN . 15854 1 1011 . 1 1 85 85 ALA HA H 1 4.760 . . 1 . . . . 85 A HA . 15854 1 1012 . 1 1 85 85 ALA HB1 H 1 1.340 . . 1 . . . . 85 A HB1 . 15854 1 1013 . 1 1 85 85 ALA HB2 H 1 1.340 . . 1 . . . . 85 A HB1 . 15854 1 1014 . 1 1 85 85 ALA HB3 H 1 1.340 . . 1 . . . . 85 A HB1 . 15854 1 1015 . 1 1 85 85 ALA C C 13 176.900 . . 1 . . . . 85 A C . 15854 1 1016 . 1 1 85 85 ALA CA C 13 51.080 . . 1 . . . . 85 A CA . 15854 1 1017 . 1 1 85 85 ALA CB C 13 20.460 . . 1 . . . . 85 A CB . 15854 1 1018 . 1 1 85 85 ALA N N 15 130.380 . . 1 . . . . 85 A N . 15854 1 1019 . 1 1 86 86 ASN HA H 1 4.450 . . 1 . . . . 86 N HA . 15854 1 1020 . 1 1 86 86 ASN HB2 H 1 3.111 . . 2 . . . . 86 N HB1 . 15854 1 1021 . 1 1 86 86 ASN HB3 H 1 2.803 . . 2 . . . . 86 N HB2 . 15854 1 1022 . 1 1 86 86 ASN HD21 H 1 7.700 . . 2 . . . . 86 N HD21 . 15854 1 1023 . 1 1 86 86 ASN HD22 H 1 7.010 . . 2 . . . . 86 N HD22 . 15854 1 1024 . 1 1 86 86 ASN C C 13 175.200 . . 1 . . . . 86 N C . 15854 1 1025 . 1 1 86 86 ASN CA C 13 54.020 . . 1 . . . . 86 N CA . 15854 1 1026 . 1 1 86 86 ASN CB C 13 34.790 . . 1 . . . . 86 N CB . 15854 1 1027 . 1 1 86 86 ASN ND2 N 15 112.930 . . 1 . . . . 86 N ND2 . 15854 1 1028 . 1 1 87 87 GLY H H 1 8.600 . . 1 . . . . 87 G HN . 15854 1 1029 . 1 1 87 87 GLY HA2 H 1 3.757 . . 2 . . . . 87 G HA1 . 15854 1 1030 . 1 1 87 87 GLY HA3 H 1 4.326 . . 2 . . . . 87 G HA2 . 15854 1 1031 . 1 1 87 87 GLY C C 13 172.970 . . 1 . . . . 87 G C . 15854 1 1032 . 1 1 87 87 GLY CA C 13 45.800 . . 1 . . . . 87 G CA . 15854 1 1033 . 1 1 87 87 GLY N N 15 102.830 . . 1 . . . . 87 G N . 15854 1 1034 . 1 1 88 88 LYS H H 1 7.927 . . 1 . . . . 88 K HN . 15854 1 1035 . 1 1 88 88 LYS HA H 1 5.108 . . 1 . . . . 88 K HA . 15854 1 1036 . 1 1 88 88 LYS HB2 H 1 1.820 . . 2 . . . . 88 K HB2 . 15854 1 1037 . 1 1 88 88 LYS HD2 H 1 1.610 . . 2 . . . . 88 K HD2 . 15854 1 1038 . 1 1 88 88 LYS HE2 H 1 2.910 . . 2 . . . . 88 K HE2 . 15854 1 1039 . 1 1 88 88 LYS HG2 H 1 1.310 . . 2 . . . . 88 K HG1 . 15854 1 1040 . 1 1 88 88 LYS HG3 H 1 1.460 . . 2 . . . . 88 K HG2 . 15854 1 1041 . 1 1 88 88 LYS C C 13 175.280 . . 1 . . . . 88 K C . 15854 1 1042 . 1 1 88 88 LYS CA C 13 54.590 . . 1 . . . . 88 K CA . 15854 1 1043 . 1 1 88 88 LYS CB C 13 34.660 . . 1 . . . . 88 K CB . 15854 1 1044 . 1 1 88 88 LYS CD C 13 29.960 . . 1 . . . . 88 K CD . 15854 1 1045 . 1 1 88 88 LYS CE C 13 42.870 . . 1 . . . . 88 K CE . 15854 1 1046 . 1 1 88 88 LYS CG C 13 24.670 . . 1 . . . . 88 K CG . 15854 1 1047 . 1 1 88 88 LYS N N 15 120.230 . . 1 . . . . 88 K N . 15854 1 1048 . 1 1 89 89 LEU H H 1 8.610 . . 1 . . . . 89 L HN . 15854 1 1049 . 1 1 89 89 LEU HA H 1 5.200 . . 1 . . . . 89 L HA . 15854 1 1050 . 1 1 89 89 LEU HB2 H 1 2.637 . . 2 . . . . 89 L HB2 . 15854 1 1051 . 1 1 89 89 LEU HD11 H 1 -0.130 . . 2 . . . . 89 L HD11 . 15854 1 1052 . 1 1 89 89 LEU HD12 H 1 -0.130 . . 2 . . . . 89 L HD11 . 15854 1 1053 . 1 1 89 89 LEU HD13 H 1 -0.130 . . 2 . . . . 89 L HD11 . 15854 1 1054 . 1 1 89 89 LEU HD21 H 1 0.240 . . 2 . . . . 89 L HD21 . 15854 1 1055 . 1 1 89 89 LEU HD22 H 1 0.240 . . 2 . . . . 89 L HD21 . 15854 1 1056 . 1 1 89 89 LEU HD23 H 1 0.240 . . 2 . . . . 89 L HD21 . 15854 1 1057 . 1 1 89 89 LEU HG H 1 1.980 . . 1 . . . . 89 L HG . 15854 1 1058 . 1 1 89 89 LEU C C 13 175.400 . . 1 . . . . 89 L C . 15854 1 1059 . 1 1 89 89 LEU CA C 13 54.000 . . 1 . . . . 89 L CA . 15854 1 1060 . 1 1 89 89 LEU CB C 13 41.700 . . 1 . . . . 89 L CB . 15854 1 1061 . 1 1 89 89 LEU CD1 C 13 24.090 . . 1 . . . . 89 L CD1 . 15854 1 1062 . 1 1 89 89 LEU CD2 C 13 23.500 . . 1 . . . . 89 L CD2 . 15854 1 1063 . 1 1 89 89 LEU CG C 13 35.830 . . 1 . . . . 89 L CG . 15854 1 1064 . 1 1 89 89 LEU N N 15 122.430 . . 1 . . . . 89 L N . 15854 1 1065 . 1 1 90 90 VAL H H 1 9.470 . . 1 . . . . 90 V HN . 15854 1 1066 . 1 1 90 90 VAL HA H 1 4.558 . . 1 . . . . 90 V HA . 15854 1 1067 . 1 1 90 90 VAL HB H 1 2.020 . . 1 . . . . 90 V HB . 15854 1 1068 . 1 1 90 90 VAL HG21 H 1 0.940 . . 2 . . . . 90 V HG21 . 15854 1 1069 . 1 1 90 90 VAL HG22 H 1 0.940 . . 2 . . . . 90 V HG21 . 15854 1 1070 . 1 1 90 90 VAL HG23 H 1 0.940 . . 2 . . . . 90 V HG21 . 15854 1 1071 . 1 1 90 90 VAL C C 13 175.020 . . 1 . . . . 90 V C . 15854 1 1072 . 1 1 90 90 VAL CA C 13 61.200 . . 1 . . . . 90 V CA . 15854 1 1073 . 1 1 90 90 VAL CB C 13 32.550 . . 1 . . . . 90 V CB . 15854 1 1074 . 1 1 90 90 VAL CG2 C 13 21.150 . . 1 . . . . 90 V CG2 . 15854 1 1075 . 1 1 90 90 VAL N N 15 122.500 . . 1 . . . . 90 V N . 15854 1 1076 . 1 1 91 91 THR H H 1 8.830 . . 1 . . . . 91 T HN . 15854 1 1077 . 1 1 91 91 THR HA H 1 4.760 . . 1 . . . . 91 T HA . 15854 1 1078 . 1 1 91 91 THR HB H 1 4.078 . . 1 . . . . 91 T HB . 15854 1 1079 . 1 1 91 91 THR HG21 H 1 1.200 . . 1 . . . . 91 T HG21 . 15854 1 1080 . 1 1 91 91 THR HG22 H 1 1.200 . . 1 . . . . 91 T HG21 . 15854 1 1081 . 1 1 91 91 THR HG23 H 1 1.200 . . 1 . . . . 91 T HG21 . 15854 1 1082 . 1 1 91 91 THR C C 13 173.200 . . 1 . . . . 91 T C . 15854 1 1083 . 1 1 91 91 THR CA C 13 62.190 . . 1 . . . . 91 T CA . 15854 1 1084 . 1 1 91 91 THR CB C 13 69.870 . . 1 . . . . 91 T CB . 15854 1 1085 . 1 1 91 91 THR CG2 C 13 21.440 . . 1 . . . . 91 T CG2 . 15854 1 1086 . 1 1 91 91 THR N N 15 124.190 . . 1 . . . . 91 T N . 15854 1 1087 . 1 1 92 92 LYS H H 1 9.170 . . 1 . . . . 92 K HN . 15854 1 1088 . 1 1 92 92 LYS HA H 1 4.758 . . 1 . . . . 92 K HA . 15854 1 1089 . 1 1 92 92 LYS HB2 H 1 1.790 . . 2 . . . . 92 K HB1 . 15854 1 1090 . 1 1 92 92 LYS HB3 H 1 1.830 . . 2 . . . . 92 K HB2 . 15854 1 1091 . 1 1 92 92 LYS HD2 H 1 1.629 . . 2 . . . . 92 K HD2 . 15854 1 1092 . 1 1 92 92 LYS HE2 H 1 2.930 . . 2 . . . . 92 K HE2 . 15854 1 1093 . 1 1 92 92 LYS HG2 H 1 1.400 . . 2 . . . . 92 K HG2 . 15854 1 1094 . 1 1 92 92 LYS C C 13 174.440 . . 1 . . . . 92 K C . 15854 1 1095 . 1 1 92 92 LYS CA C 13 55.180 . . 1 . . . . 92 K CA . 15854 1 1096 . 1 1 92 92 LYS CB C 13 35.240 . . 1 . . . . 92 K CB . 15854 1 1097 . 1 1 92 92 LYS CD C 13 29.370 . . 1 . . . . 92 K CD . 15854 1 1098 . 1 1 92 92 LYS CE C 13 41.970 . . 1 . . . . 92 K CE . 15854 1 1099 . 1 1 92 92 LYS CG C 13 24.090 . . 1 . . . . 92 K CG . 15854 1 1100 . 1 1 92 92 LYS N N 15 125.330 . . 1 . . . . 92 K N . 15854 1 1101 . 1 1 93 93 SER H H 1 8.320 . . 1 . . . . 93 S HN . 15854 1 1102 . 1 1 93 93 SER HB2 H 1 3.880 . . 2 . . . . 93 S HB2 . 15854 1 1103 . 1 1 93 93 SER C C 13 173.740 . . 1 . . . . 93 S C . 15854 1 1104 . 1 1 93 93 SER CA C 13 55.200 . . 1 . . . . 93 S CA . 15854 1 1105 . 1 1 93 93 SER CB C 13 62.000 . . 1 . . . . 93 S CB . 15854 1 1106 . 1 1 93 93 SER N N 15 118.030 . . 1 . . . . 93 S N . 15854 1 1107 . 1 1 94 94 GLU H H 1 8.760 . . 1 . . . . 94 E HN . 15854 1 1108 . 1 1 94 94 GLU HA H 1 4.310 . . 1 . . . . 94 E HA . 15854 1 1109 . 1 1 94 94 GLU CA C 13 54.100 . . 1 . . . . 94 E CA . 15854 1 1110 . 1 1 94 94 GLU N N 15 120.810 . . 1 . . . . 94 E N . 15854 1 1111 . 1 1 95 95 LYS HB2 H 1 2.170 . . 2 . . . . 95 K HB1 . 15854 1 1112 . 1 1 95 95 LYS HB3 H 1 2.020 . . 2 . . . . 95 K HB2 . 15854 1 1113 . 1 1 95 95 LYS HD2 H 1 1.698 . . 2 . . . . 95 K HD2 . 15854 1 1114 . 1 1 95 95 LYS HE2 H 1 3.030 . . 2 . . . . 95 K HE1 . 15854 1 1115 . 1 1 95 95 LYS HE3 H 1 3.126 . . 2 . . . . 95 K HE2 . 15854 1 1116 . 1 1 95 95 LYS HG2 H 1 1.665 . . 2 . . . . 95 K HG1 . 15854 1 1117 . 1 1 95 95 LYS HG3 H 1 1.480 . . 2 . . . . 95 K HG2 . 15854 1 1118 . 1 1 95 95 LYS CB C 13 34.650 . . 1 . . . . 95 K CB . 15854 1 1119 . 1 1 95 95 LYS CD C 13 31.900 . . 1 . . . . 95 K CD . 15854 1 1120 . 1 1 95 95 LYS CE C 13 42.400 . . 1 . . . . 95 K CE . 15854 1 1121 . 1 1 95 95 LYS CG C 13 25.260 . . 1 . . . . 95 K CG . 15854 1 1122 . 1 1 96 96 PHE H H 1 7.140 . . 1 . . . . 96 F HN . 15854 1 1123 . 1 1 96 96 PHE HA H 1 5.810 . . 1 . . . . 96 F HA . 15854 1 1124 . 1 1 96 96 PHE HB2 H 1 3.490 . . 2 . . . . 96 F HB1 . 15854 1 1125 . 1 1 96 96 PHE HB3 H 1 3.340 . . 2 . . . . 96 F HB2 . 15854 1 1126 . 1 1 96 96 PHE HD1 H 1 7.170 . . 3 . . . . 96 F HD1 . 15854 1 1127 . 1 1 96 96 PHE HE1 H 1 6.950 . . 3 . . . . 96 F HE1 . 15854 1 1128 . 1 1 96 96 PHE CA C 13 56.350 . . 1 . . . . 96 F CA . 15854 1 1129 . 1 1 96 96 PHE CB C 13 43.460 . . 1 . . . . 96 F CB . 15854 1 1130 . 1 1 96 96 PHE CD1 C 13 132.95 . . 3 . . . . 96 F CD1 . 15854 1 1131 . 1 1 96 96 PHE CE1 C 13 132.95 . . 3 . . . . 96 F CE1 . 15854 1 1132 . 1 1 96 96 PHE N N 15 113.530 . . 1 . . . . 96 F N . 15854 1 1133 . 1 1 97 97 SER H H 1 8.660 . . 1 . . . . 97 S HN . 15854 1 1134 . 1 1 97 97 SER HA H 1 5.810 . . 1 . . . . 97 S HA . 15854 1 1135 . 1 1 97 97 SER HB2 H 1 4.010 . . 2 . . . . 97 S HB1 . 15854 1 1136 . 1 1 97 97 SER HB3 H 1 3.950 . . 2 . . . . 97 S HB2 . 15854 1 1137 . 1 1 97 97 SER CA C 13 57.540 . . 1 . . . . 97 S CA . 15854 1 1138 . 1 1 97 97 SER CB C 13 66.350 . . 1 . . . . 97 S CB . 15854 1 1139 . 1 1 97 97 SER N N 15 111.810 . . 1 . . . . 97 S N . 15854 1 1140 . 1 1 98 98 HIS H H 1 9.440 . . 1 . . . . 98 H HN . 15854 1 1141 . 1 1 98 98 HIS HA H 1 5.780 . . 1 . . . . 98 H HA . 15854 1 1142 . 1 1 98 98 HIS HB2 H 1 3.220 . . 2 . . . . 98 H HB1 . 15854 1 1143 . 1 1 98 98 HIS HB3 H 1 3.180 . . 2 . . . . 98 H HB2 . 15854 1 1144 . 1 1 98 98 HIS HD2 H 1 9.415 . . 1 . . . . 98 H HD2 . 15854 1 1145 . 1 1 98 98 HIS CA C 13 58.580 . . 1 . . . . 98 H CA . 15854 1 1146 . 1 1 98 98 HIS CB C 13 35.240 . . 1 . . . . 98 H CB . 15854 1 1147 . 1 1 98 98 HIS N N 15 125.830 . . 1 . . . . 98 H N . 15854 1 1148 . 1 1 99 99 GLU HA H 1 5.410 . . 1 . . . . 99 E HA . 15854 1 1149 . 1 1 99 99 GLU HB2 H 1 1.950 . . 2 . . . . 99 E HB2 . 15854 1 1150 . 1 1 99 99 GLU HG2 H 1 2.210 . . 2 . . . . 99 E HG1 . 15854 1 1151 . 1 1 99 99 GLU HG3 H 1 2.240 . . 2 . . . . 99 E HG2 . 15854 1 1152 . 1 1 99 99 GLU CA C 13 54.600 . . 1 . . . . 99 E CA . 15854 1 1153 . 1 1 99 99 GLU CB C 13 34.060 . . 1 . . . . 99 E CB . 15854 1 1154 . 1 1 99 99 GLU CG C 13 37.000 . . 1 . . . . 99 E CG . 15854 1 1155 . 1 1 100 100 GLN H H 1 9.060 . . 1 . . . . 100 Q HN . 15854 1 1156 . 1 1 100 100 GLN HA H 1 5.150 . . 1 . . . . 100 Q HA . 15854 1 1157 . 1 1 100 100 GLN HB2 H 1 1.740 . . 2 . . . . 100 Q HB2 . 15854 1 1158 . 1 1 100 100 GLN HE21 H 1 7.040 . . 2 . . . . 100 Q HE21 . 15854 1 1159 . 1 1 100 100 GLN HE22 H 1 6.500 . . 2 . . . . 100 Q HE22 . 15854 1 1160 . 1 1 100 100 GLN HG2 H 1 2.060 . . 2 . . . . 100 Q HG2 . 15854 1 1161 . 1 1 100 100 GLN CA C 13 53.000 . . 1 . . . . 100 Q CA . 15854 1 1162 . 1 1 100 100 GLN CB C 13 34.060 . . 1 . . . . 100 Q CB . 15854 1 1163 . 1 1 100 100 GLN N N 15 124.730 . . 1 . . . . 100 Q N . 15854 1 1164 . 1 1 101 101 GLU H H 1 9.110 . . 1 . . . . 101 E HN . 15854 1 1165 . 1 1 101 101 GLU HA H 1 5.110 . . 1 . . . . 101 E HA . 15854 1 1166 . 1 1 101 101 GLU HB2 H 1 2.060 . . 2 . . . . 101 E HB1 . 15854 1 1167 . 1 1 101 101 GLU HB3 H 1 1.940 . . 2 . . . . 101 E HB2 . 15854 1 1168 . 1 1 101 101 GLU C C 13 173.630 . . 1 . . . . 101 E C . 15854 1 1169 . 1 1 101 101 GLU CA C 13 54.600 . . 1 . . . . 101 E CA . 15854 1 1170 . 1 1 101 101 GLU CB C 13 33.480 . . 1 . . . . 101 E CB . 15854 1 1171 . 1 1 101 101 GLU N N 15 126.430 . . 1 . . . . 101 E N . 15854 1 1172 . 1 1 102 102 VAL H H 1 8.900 . . 1 . . . . 102 V HN . 15854 1 1173 . 1 1 102 102 VAL HA H 1 4.650 . . 1 . . . . 102 V HA . 15854 1 1174 . 1 1 102 102 VAL HB H 1 1.489 . . 1 . . . . 102 V HB . 15854 1 1175 . 1 1 102 102 VAL HG11 H 1 0.830 . . 2 . . . . 102 V HG11 . 15854 1 1176 . 1 1 102 102 VAL HG12 H 1 0.830 . . 2 . . . . 102 V HG11 . 15854 1 1177 . 1 1 102 102 VAL HG13 H 1 0.830 . . 2 . . . . 102 V HG11 . 15854 1 1178 . 1 1 102 102 VAL HG21 H 1 0.500 . . 2 . . . . 102 V HG21 . 15854 1 1179 . 1 1 102 102 VAL HG22 H 1 0.500 . . 2 . . . . 102 V HG21 . 15854 1 1180 . 1 1 102 102 VAL HG23 H 1 0.500 . . 2 . . . . 102 V HG21 . 15854 1 1181 . 1 1 102 102 VAL C C 13 175.060 . . 1 . . . . 102 V C . 15854 1 1182 . 1 1 102 102 VAL CA C 13 61.020 . . 1 . . . . 102 V CA . 15854 1 1183 . 1 1 102 102 VAL CB C 13 34.060 . . 1 . . . . 102 V CB . 15854 1 1184 . 1 1 102 102 VAL CG1 C 13 21.160 . . 1 . . . . 102 V CG1 . 15854 1 1185 . 1 1 102 102 VAL CG2 C 13 22.910 . . 1 . . . . 102 V CG2 . 15854 1 1186 . 1 1 102 102 VAL N N 15 125.310 . . 1 . . . . 102 V N . 15854 1 1187 . 1 1 103 103 LYS H H 1 9.007 . . 1 . . . . 103 K HN . 15854 1 1188 . 1 1 103 103 LYS HA H 1 4.660 . . 1 . . . . 103 K HA . 15854 1 1189 . 1 1 103 103 LYS HB2 H 1 1.820 . . 2 . . . . 103 K HB1 . 15854 1 1190 . 1 1 103 103 LYS HB3 H 1 1.750 . . 2 . . . . 103 K HB2 . 15854 1 1191 . 1 1 103 103 LYS HD2 H 1 1.680 . . 2 . . . . 103 K HD2 . 15854 1 1192 . 1 1 103 103 LYS HE2 H 1 2.990 . . 2 . . . . 103 K HE2 . 15854 1 1193 . 1 1 103 103 LYS HG2 H 1 1.400 . . 2 . . . . 103 K HG2 . 15854 1 1194 . 1 1 103 103 LYS C C 13 176.600 . . 1 . . . . 103 K C . 15854 1 1195 . 1 1 103 103 LYS CA C 13 55.180 . . 1 . . . . 103 K CA . 15854 1 1196 . 1 1 103 103 LYS CB C 13 33.480 . . 1 . . . . 103 K CB . 15854 1 1197 . 1 1 103 103 LYS CD C 13 29.370 . . 1 . . . . 103 K CD . 15854 1 1198 . 1 1 103 103 LYS CE C 13 41.680 . . 1 . . . . 103 K CE . 15854 1 1199 . 1 1 103 103 LYS CG C 13 24.090 . . 1 . . . . 103 K CG . 15854 1 1200 . 1 1 103 103 LYS N N 15 129.210 . . 1 . . . . 103 K N . 15854 1 1201 . 1 1 104 104 GLY H H 1 9.190 . . 1 . . . . 104 G HN . 15854 1 1202 . 1 1 104 104 GLY HA2 H 1 3.760 . . 2 . . . . 104 G HA1 . 15854 1 1203 . 1 1 104 104 GLY HA3 H 1 4.080 . . 2 . . . . 104 G HA2 . 15854 1 1204 . 1 1 104 104 GLY C C 13 174.000 . . 1 . . . . 104 G C . 15854 1 1205 . 1 1 104 104 GLY CA C 13 47.380 . . 1 . . . . 104 G CA . 15854 1 1206 . 1 1 104 104 GLY N N 15 117.410 . . 1 . . . . 104 G N . 15854 1 1207 . 1 1 105 105 ASN H H 1 9.120 . . 1 . . . . 105 N HN . 15854 1 1208 . 1 1 105 105 ASN HA H 1 5.050 . . 1 . . . . 105 N HA . 15854 1 1209 . 1 1 105 105 ASN HB2 H 1 3.330 . . 2 . . . . 105 N HB1 . 15854 1 1210 . 1 1 105 105 ASN HB3 H 1 2.970 . . 2 . . . . 105 N HB2 . 15854 1 1211 . 1 1 105 105 ASN HD21 H 1 7.110 . . 2 . . . . 105 N HD21 . 15854 1 1212 . 1 1 105 105 ASN HD22 H 1 7.800 . . 2 . . . . 105 N HD22 . 15854 1 1213 . 1 1 105 105 ASN C C 13 173.440 . . 1 . . . . 105 N C . 15854 1 1214 . 1 1 105 105 ASN CA C 13 52.830 . . 1 . . . . 105 N CA . 15854 1 1215 . 1 1 105 105 ASN CB C 13 39.350 . . 1 . . . . 105 N CB . 15854 1 1216 . 1 1 105 105 ASN N N 15 126.410 . . 1 . . . . 105 N N . 15854 1 1217 . 1 1 106 106 GLU H H 1 8.153 . . 1 . . . . 106 E HN . 15854 1 1218 . 1 1 106 106 GLU HA H 1 5.610 . . 1 . . . . 106 E HA . 15854 1 1219 . 1 1 106 106 GLU HB2 H 1 2.466 . . 2 . . . . 106 E HB1 . 15854 1 1220 . 1 1 106 106 GLU HB3 H 1 2.195 . . 2 . . . . 106 E HB2 . 15854 1 1221 . 1 1 106 106 GLU HG2 H 1 2.428 . . 2 . . . . 106 E HG1 . 15854 1 1222 . 1 1 106 106 GLU HG3 H 1 2.584 . . 2 . . . . 106 E HG2 . 15854 1 1223 . 1 1 106 106 GLU C C 13 173.490 . . 1 . . . . 106 E C . 15854 1 1224 . 1 1 106 106 GLU CA C 13 55.200 . . 1 . . . . 106 E CA . 15854 1 1225 . 1 1 106 106 GLU CB C 13 32.890 . . 1 . . . . 106 E CB . 15854 1 1226 . 1 1 106 106 GLU CG C 13 36.410 . . 1 . . . . 106 E CG . 15854 1 1227 . 1 1 106 106 GLU N N 15 120.250 . . 1 . . . . 106 E N . 15854 1 1228 . 1 1 107 107 MET H H 1 8.970 . . 1 . . . . 107 M HN . 15854 1 1229 . 1 1 107 107 MET HA H 1 5.137 . . 1 . . . . 107 M HA . 15854 1 1230 . 1 1 107 107 MET HB2 H 1 1.500 . . 2 . . . . 107 M HB1 . 15854 1 1231 . 1 1 107 107 MET HB3 H 1 0.470 . . 2 . . . . 107 M HB2 . 15854 1 1232 . 1 1 107 107 MET HE1 H 1 1.150 . . 1 . . . . 107 M HE1 . 15854 1 1233 . 1 1 107 107 MET HE2 H 1 1.150 . . 1 . . . . 107 M HE1 . 15854 1 1234 . 1 1 107 107 MET HE3 H 1 1.150 . . 1 . . . . 107 M HE1 . 15854 1 1235 . 1 1 107 107 MET HG2 H 1 1.860 . . 2 . . . . 107 M HG1 . 15854 1 1236 . 1 1 107 107 MET HG3 H 1 2.040 . . 2 . . . . 107 M HG2 . 15854 1 1237 . 1 1 107 107 MET C C 13 174.790 . . 1 . . . . 107 M C . 15854 1 1238 . 1 1 107 107 MET CA C 13 54.320 . . 1 . . . . 107 M CA . 15854 1 1239 . 1 1 107 107 MET CB C 13 35.830 . . 1 . . . . 107 M CB . 15854 1 1240 . 1 1 107 107 MET CE C 13 15.280 . . 1 . . . . 107 M CE . 15854 1 1241 . 1 1 107 107 MET CG C 13 30.540 . . 1 . . . . 107 M CG . 15854 1 1242 . 1 1 107 107 MET N N 15 124.190 . . 1 . . . . 107 M N . 15854 1 1243 . 1 1 108 108 VAL H H 1 9.140 . . 1 . . . . 108 V HN . 15854 1 1244 . 1 1 108 108 VAL HA H 1 4.820 . . 1 . . . . 108 V HA . 15854 1 1245 . 1 1 108 108 VAL HB H 1 1.983 . . 1 . . . . 108 V HB . 15854 1 1246 . 1 1 108 108 VAL HG21 H 1 0.960 . . 2 . . . . 108 V HG21 . 15854 1 1247 . 1 1 108 108 VAL HG22 H 1 0.960 . . 2 . . . . 108 V HG21 . 15854 1 1248 . 1 1 108 108 VAL HG23 H 1 0.960 . . 2 . . . . 108 V HG21 . 15854 1 1249 . 1 1 108 108 VAL C C 13 175.200 . . 1 . . . . 108 V C . 15854 1 1250 . 1 1 108 108 VAL CA C 13 61.040 . . 1 . . . . 108 V CA . 15854 1 1251 . 1 1 108 108 VAL CB C 13 34.070 . . 1 . . . . 108 V CB . 15854 1 1252 . 1 1 108 108 VAL CG2 C 13 20.670 . . 1 . . . . 108 V CG2 . 15854 1 1253 . 1 1 108 108 VAL N N 15 126.440 . . 1 . . . . 108 V N . 15854 1 1254 . 1 1 109 109 GLU H H 1 9.169 . . 1 . . . . 109 E HN . 15854 1 1255 . 1 1 109 109 GLU HA H 1 5.440 . . 1 . . . . 109 E HA . 15854 1 1256 . 1 1 109 109 GLU HB2 H 1 1.980 . . 2 . . . . 109 E HB2 . 15854 1 1257 . 1 1 109 109 GLU HG2 H 1 2.160 . . 2 . . . . 109 E HG1 . 15854 1 1258 . 1 1 109 109 GLU HG3 H 1 1.990 . . 2 . . . . 109 E HG2 . 15854 1 1259 . 1 1 109 109 GLU C C 13 174.260 . . 1 . . . . 109 E C . 15854 1 1260 . 1 1 109 109 GLU CA C 13 53.700 . . 1 . . . . 109 E CA . 15854 1 1261 . 1 1 109 109 GLU CB C 13 32.290 . . 1 . . . . 109 E CB . 15854 1 1262 . 1 1 109 109 GLU CG C 13 37.490 . . 1 . . . . 109 E CG . 15854 1 1263 . 1 1 109 109 GLU N N 15 128.110 . . 1 . . . . 109 E N . 15854 1 1264 . 1 1 110 110 THR H H 1 8.920 . . 1 . . . . 110 T HN . 15854 1 1265 . 1 1 110 110 THR HA H 1 5.174 . . 1 . . . . 110 T HA . 15854 1 1266 . 1 1 110 110 THR HB H 1 3.928 . . 1 . . . . 110 T HB . 15854 1 1267 . 1 1 110 110 THR HG21 H 1 1.080 . . 1 . . . . 110 T HG21 . 15854 1 1268 . 1 1 110 110 THR HG22 H 1 1.080 . . 1 . . . . 110 T HG21 . 15854 1 1269 . 1 1 110 110 THR HG23 H 1 1.080 . . 1 . . . . 110 T HG21 . 15854 1 1270 . 1 1 110 110 THR C C 13 174.780 . . 1 . . . . 110 T C . 15854 1 1271 . 1 1 110 110 THR CA C 13 60.700 . . 1 . . . . 110 T CA . 15854 1 1272 . 1 1 110 110 THR CB C 13 69.870 . . 1 . . . . 110 T CB . 15854 1 1273 . 1 1 110 110 THR CG2 C 13 21.160 . . 1 . . . . 110 T CG2 . 15854 1 1274 . 1 1 110 110 THR N N 15 119.130 . . 1 . . . . 110 T N . 15854 1 1275 . 1 1 111 111 ILE H H 1 9.410 . . 1 . . . . 111 I HN . 15854 1 1276 . 1 1 111 111 ILE HA H 1 5.320 . . 1 . . . . 111 I HA . 15854 1 1277 . 1 1 111 111 ILE HB H 1 1.760 . . 1 . . . . 111 I HB . 15854 1 1278 . 1 1 111 111 ILE HD11 H 1 0.967 . . 1 . . . . 111 I HD11 . 15854 1 1279 . 1 1 111 111 ILE HD12 H 1 0.967 . . 1 . . . . 111 I HD11 . 15854 1 1280 . 1 1 111 111 ILE HD13 H 1 0.967 . . 1 . . . . 111 I HD11 . 15854 1 1281 . 1 1 111 111 ILE HG12 H 1 1.010 . . 1 . . . . 111 I HG11 . 15854 1 1282 . 1 1 111 111 ILE HG13 H 1 1.800 . . 1 . . . . 111 I HG12 . 15854 1 1283 . 1 1 111 111 ILE HG21 H 1 1.170 . . 1 . . . . 111 I HG21 . 15854 1 1284 . 1 1 111 111 ILE HG22 H 1 1.170 . . 1 . . . . 111 I HG21 . 15854 1 1285 . 1 1 111 111 ILE HG23 H 1 1.170 . . 1 . . . . 111 I HG21 . 15854 1 1286 . 1 1 111 111 ILE C C 13 174.820 . . 1 . . . . 111 I C . 15854 1 1287 . 1 1 111 111 ILE CA C 13 60.310 . . 1 . . . . 111 I CA . 15854 1 1288 . 1 1 111 111 ILE CB C 13 40.520 . . 1 . . . . 111 I CB . 15854 1 1289 . 1 1 111 111 ILE CD1 C 13 13.480 . . 1 . . . . 111 I CD1 . 15854 1 1290 . 1 1 111 111 ILE CG1 C 13 28.780 . . 1 . . . . 111 I CG1 . 15854 1 1291 . 1 1 111 111 ILE CG2 C 13 18.800 . . 1 . . . . 111 I CG2 . 15854 1 1292 . 1 1 111 111 ILE N N 15 128.110 . . 1 . . . . 111 I N . 15854 1 1293 . 1 1 112 112 THR H H 1 9.346 . . 1 . . . . 112 T HN . 15854 1 1294 . 1 1 112 112 THR HA H 1 5.840 . . 1 . . . . 112 T HA . 15854 1 1295 . 1 1 112 112 THR HB H 1 4.080 . . 1 . . . . 112 T HB . 15854 1 1296 . 1 1 112 112 THR HG21 H 1 1.169 . . 1 . . . . 112 T HG21 . 15854 1 1297 . 1 1 112 112 THR HG22 H 1 1.169 . . 1 . . . . 112 T HG21 . 15854 1 1298 . 1 1 112 112 THR HG23 H 1 1.169 . . 1 . . . . 112 T HG21 . 15854 1 1299 . 1 1 112 112 THR C C 13 173.920 . . 1 . . . . 112 T C . 15854 1 1300 . 1 1 112 112 THR CA C 13 61.070 . . 1 . . . . 112 T CA . 15854 1 1301 . 1 1 112 112 THR CB C 13 70.460 . . 1 . . . . 112 T CB . 15854 1 1302 . 1 1 112 112 THR CG2 C 13 21.010 . . 1 . . . . 112 T CG2 . 15854 1 1303 . 1 1 112 112 THR N N 15 123.630 . . 1 . . . . 112 T N . 15854 1 1304 . 1 1 113 113 PHE H H 1 9.330 . . 1 . . . . 113 F HN . 15854 1 1305 . 1 1 113 113 PHE HA H 1 4.861 . . 1 . . . . 113 F HA . 15854 1 1306 . 1 1 113 113 PHE HB2 H 1 3.310 . . 2 . . . . 113 F HB1 . 15854 1 1307 . 1 1 113 113 PHE HB3 H 1 2.816 . . 2 . . . . 113 F HB2 . 15854 1 1308 . 1 1 113 113 PHE HD1 H 1 7.090 . . 3 . . . . 113 F HD1 . 15854 1 1309 . 1 1 113 113 PHE HE1 H 1 7.310 . . 3 . . . . 113 F HE1 . 15854 1 1310 . 1 1 113 113 PHE C C 13 175.430 . . 1 . . . . 113 F C . 15854 1 1311 . 1 1 113 113 PHE CA C 13 58.700 . . 1 . . . . 113 F CA . 15854 1 1312 . 1 1 113 113 PHE CB C 13 43.150 . . 1 . . . . 113 F CB . 15854 1 1313 . 1 1 113 113 PHE CD1 C 13 132.61 . . 3 . . . . 113 F CD1 . 15854 1 1314 . 1 1 113 113 PHE CE1 C 13 130.55 . . 3 . . . . 113 F CE1 . 15854 1 1315 . 1 1 113 113 PHE N N 15 125.330 . . 1 . . . . 113 F N . 15854 1 1316 . 1 1 114 114 GLY H H 1 8.485 . . 1 . . . . 114 G HN . 15854 1 1317 . 1 1 114 114 GLY HA2 H 1 3.500 . . 2 . . . . 114 G HA1 . 15854 1 1318 . 1 1 114 114 GLY HA3 H 1 3.500 . . 2 . . . . 114 G HA2 . 15854 1 1319 . 1 1 114 114 GLY C C 13 175.180 . . 1 . . . . 114 G C . 15854 1 1320 . 1 1 114 114 GLY CA C 13 46.700 . . 1 . . . . 114 G CA . 15854 1 1321 . 1 1 114 114 GLY N N 15 115.730 . . 1 . . . . 114 G N . 15854 1 1322 . 1 1 115 115 GLY H H 1 8.582 . . 1 . . . . 115 G HN . 15854 1 1323 . 1 1 115 115 GLY HA2 H 1 3.637 . . 2 . . . . 115 G HA1 . 15854 1 1324 . 1 1 115 115 GLY HA3 H 1 4.196 . . 2 . . . . 115 G HA2 . 15854 1 1325 . 1 1 115 115 GLY C C 13 173.680 . . 1 . . . . 115 G C . 15854 1 1326 . 1 1 115 115 GLY CA C 13 44.480 . . 1 . . . . 115 G CA . 15854 1 1327 . 1 1 115 115 GLY N N 15 105.040 . . 1 . . . . 115 G N . 15854 1 1328 . 1 1 116 116 VAL H H 1 8.199 . . 1 . . . . 116 V HN . 15854 1 1329 . 1 1 116 116 VAL HA H 1 4.353 . . 1 . . . . 116 V HA . 15854 1 1330 . 1 1 116 116 VAL HB H 1 2.361 . . 1 . . . . 116 V HB . 15854 1 1331 . 1 1 116 116 VAL HG11 H 1 1.040 . . 2 . . . . 116 V HG11 . 15854 1 1332 . 1 1 116 116 VAL HG12 H 1 1.040 . . 2 . . . . 116 V HG11 . 15854 1 1333 . 1 1 116 116 VAL HG13 H 1 1.040 . . 2 . . . . 116 V HG11 . 15854 1 1334 . 1 1 116 116 VAL HG21 H 1 1.159 . . 2 . . . . 116 V HG21 . 15854 1 1335 . 1 1 116 116 VAL HG22 H 1 1.159 . . 2 . . . . 116 V HG21 . 15854 1 1336 . 1 1 116 116 VAL HG23 H 1 1.159 . . 2 . . . . 116 V HG21 . 15854 1 1337 . 1 1 116 116 VAL C C 13 174.100 . . 1 . . . . 116 V C . 15854 1 1338 . 1 1 116 116 VAL CA C 13 61.650 . . 1 . . . . 116 V CA . 15854 1 1339 . 1 1 116 116 VAL CB C 13 33.970 . . 1 . . . . 116 V CB . 15854 1 1340 . 1 1 116 116 VAL CG1 C 13 21.690 . . 1 . . . . 116 V CG1 . 15854 1 1341 . 1 1 116 116 VAL CG2 C 13 21.740 . . 1 . . . . 116 V CG2 . 15854 1 1342 . 1 1 116 116 VAL N N 15 123.630 . . 1 . . . . 116 V N . 15854 1 1343 . 1 1 117 117 THR H H 1 8.797 . . 1 . . . . 117 T HN . 15854 1 1344 . 1 1 117 117 THR HA H 1 5.323 . . 1 . . . . 117 T HA . 15854 1 1345 . 1 1 117 117 THR HB H 1 3.912 . . 1 . . . . 117 T HB . 15854 1 1346 . 1 1 117 117 THR HG21 H 1 1.084 . . 1 . . . . 117 T HG21 . 15854 1 1347 . 1 1 117 117 THR HG22 H 1 1.084 . . 1 . . . . 117 T HG21 . 15854 1 1348 . 1 1 117 117 THR HG23 H 1 1.084 . . 1 . . . . 117 T HG21 . 15854 1 1349 . 1 1 117 117 THR C C 13 173.510 . . 1 . . . . 117 T C . 15854 1 1350 . 1 1 117 117 THR CA C 13 61.650 . . 1 . . . . 117 T CA . 15854 1 1351 . 1 1 117 117 THR CB C 13 69.840 . . 1 . . . . 117 T CB . 15854 1 1352 . 1 1 117 117 THR CG2 C 13 21.150 . . 1 . . . . 117 T CG2 . 15854 1 1353 . 1 1 117 117 THR N N 15 123.030 . . 1 . . . . 117 T N . 15854 1 1354 . 1 1 118 118 LEU H H 1 9.491 . . 1 . . . . 118 L HN . 15854 1 1355 . 1 1 118 118 LEU HA H 1 4.800 . . 1 . . . . 118 L HA . 15854 1 1356 . 1 1 118 118 LEU HB2 H 1 0.730 . . 2 . . . . 118 L HB1 . 15854 1 1357 . 1 1 118 118 LEU HB3 H 1 1.280 . . 2 . . . . 118 L HB2 . 15854 1 1358 . 1 1 118 118 LEU HD11 H 1 0.860 . . 2 . . . . 118 L HD11 . 15854 1 1359 . 1 1 118 118 LEU HD12 H 1 0.860 . . 2 . . . . 118 L HD11 . 15854 1 1360 . 1 1 118 118 LEU HD13 H 1 0.860 . . 2 . . . . 118 L HD11 . 15854 1 1361 . 1 1 118 118 LEU HD21 H 1 0.310 . . 2 . . . . 118 L HD21 . 15854 1 1362 . 1 1 118 118 LEU HD22 H 1 0.310 . . 2 . . . . 118 L HD21 . 15854 1 1363 . 1 1 118 118 LEU HD23 H 1 0.310 . . 2 . . . . 118 L HD21 . 15854 1 1364 . 1 1 118 118 LEU HG H 1 1.110 . . 1 . . . . 118 L HG . 15854 1 1365 . 1 1 118 118 LEU C C 13 175.250 . . 1 . . . . 118 L C . 15854 1 1366 . 1 1 118 118 LEU CA C 13 53.420 . . 1 . . . . 118 L CA . 15854 1 1367 . 1 1 118 118 LEU CB C 13 43.970 . . 1 . . . . 118 L CB . 15854 1 1368 . 1 1 118 118 LEU CD1 C 13 24.090 . . 1 . . . . 118 L CD1 . 15854 1 1369 . 1 1 118 118 LEU CD2 C 13 25.850 . . 1 . . . . 118 L CD2 . 15854 1 1370 . 1 1 118 118 LEU CG C 13 27.020 . . 1 . . . . 118 L CG . 15854 1 1371 . 1 1 118 118 LEU N N 15 131.530 . . 1 . . . . 118 L N . 15854 1 1372 . 1 1 119 119 ILE H H 1 7.902 . . 1 . . . . 119 I HN . 15854 1 1373 . 1 1 119 119 ILE HA H 1 5.127 . . 1 . . . . 119 I HA . 15854 1 1374 . 1 1 119 119 ILE HB H 1 1.688 . . 1 . . . . 119 I HB . 15854 1 1375 . 1 1 119 119 ILE HD11 H 1 0.840 . . 1 . . . . 119 I HD11 . 15854 1 1376 . 1 1 119 119 ILE HD12 H 1 0.840 . . 1 . . . . 119 I HD11 . 15854 1 1377 . 1 1 119 119 ILE HD13 H 1 0.840 . . 1 . . . . 119 I HD11 . 15854 1 1378 . 1 1 119 119 ILE HG12 H 1 1.110 . . 1 . . . . 119 I HG11 . 15854 1 1379 . 1 1 119 119 ILE HG13 H 1 1.510 . . 1 . . . . 119 I HG12 . 15854 1 1380 . 1 1 119 119 ILE HG21 H 1 0.757 . . 1 . . . . 119 I HG21 . 15854 1 1381 . 1 1 119 119 ILE HG22 H 1 0.757 . . 1 . . . . 119 I HG21 . 15854 1 1382 . 1 1 119 119 ILE HG23 H 1 0.757 . . 1 . . . . 119 I HG21 . 15854 1 1383 . 1 1 119 119 ILE C C 13 175.450 . . 1 . . . . 119 I C . 15854 1 1384 . 1 1 119 119 ILE CA C 13 59.780 . . 1 . . . . 119 I CA . 15854 1 1385 . 1 1 119 119 ILE CB C 13 39.350 . . 1 . . . . 119 I CB . 15854 1 1386 . 1 1 119 119 ILE CD1 C 13 13.430 . . 1 . . . . 119 I CD1 . 15854 1 1387 . 1 1 119 119 ILE CG1 C 13 27.610 . . 1 . . . . 119 I CG1 . 15854 1 1388 . 1 1 119 119 ILE CG2 C 13 17.040 . . 1 . . . . 119 I CG2 . 15854 1 1389 . 1 1 119 119 ILE N N 15 125.320 . . 1 . . . . 119 I N . 15854 1 1390 . 1 1 120 120 ARG H H 1 9.550 . . 1 . . . . 120 R HN . 15854 1 1391 . 1 1 120 120 ARG HA H 1 5.420 . . 1 . . . . 120 R HA . 15854 1 1392 . 1 1 120 120 ARG HB2 H 1 1.990 . . 2 . . . . 120 R HB2 . 15854 1 1393 . 1 1 120 120 ARG HD2 H 1 2.990 . . 2 . . . . 120 R HD2 . 15854 1 1394 . 1 1 120 120 ARG HG2 H 1 1.720 . . 2 . . . . 120 R HG2 . 15854 1 1395 . 1 1 120 120 ARG C C 13 174.890 . . 1 . . . . 120 R C . 15854 1 1396 . 1 1 120 120 ARG CA C 13 54.610 . . 1 . . . . 120 R CA . 15854 1 1397 . 1 1 120 120 ARG CB C 13 34.060 . . 1 . . . . 120 R CB . 15854 1 1398 . 1 1 120 120 ARG CD C 13 41.700 . . 1 . . . . 120 R CD . 15854 1 1399 . 1 1 120 120 ARG CG C 13 28.780 . . 1 . . . . 120 R CG . 15854 1 1400 . 1 1 120 120 ARG N N 15 126.430 . . 1 . . . . 120 R N . 15854 1 1401 . 1 1 121 121 ARG H H 1 9.250 . . 1 . . . . 121 R HN . 15854 1 1402 . 1 1 121 121 ARG HA H 1 5.410 . . 1 . . . . 121 R HA . 15854 1 1403 . 1 1 121 121 ARG HB2 H 1 1.180 . . 2 . . . . 121 R HB1 . 15854 1 1404 . 1 1 121 121 ARG HB3 H 1 1.940 . . 2 . . . . 121 R HB2 . 15854 1 1405 . 1 1 121 121 ARG HD2 H 1 3.010 . . 2 . . . . 121 R HD1 . 15854 1 1406 . 1 1 121 121 ARG HD3 H 1 3.330 . . 2 . . . . 121 R HD2 . 15854 1 1407 . 1 1 121 121 ARG HG2 H 1 1.530 . . 2 . . . . 121 R HG1 . 15854 1 1408 . 1 1 121 121 ARG HG3 H 1 1.420 . . 2 . . . . 121 R HG2 . 15854 1 1409 . 1 1 121 121 ARG C C 13 174.780 . . 1 . . . . 121 R C . 15854 1 1410 . 1 1 121 121 ARG CA C 13 54.770 . . 1 . . . . 121 R CA . 15854 1 1411 . 1 1 121 121 ARG CB C 13 31.650 . . 1 . . . . 121 R CB . 15854 1 1412 . 1 1 121 121 ARG CD C 13 42.870 . . 1 . . . . 121 R CD . 15854 1 1413 . 1 1 121 121 ARG CG C 13 28.780 . . 1 . . . . 121 R CG . 15854 1 1414 . 1 1 121 121 ARG N N 15 128.130 . . 1 . . . . 121 R N . 15854 1 1415 . 1 1 122 122 SER H H 1 9.617 . . 1 . . . . 122 S HN . 15854 1 1416 . 1 1 122 122 SER HA H 1 5.819 . . 1 . . . . 122 S HA . 15854 1 1417 . 1 1 122 122 SER HB2 H 1 3.809 . . 2 . . . . 122 S HB1 . 15854 1 1418 . 1 1 122 122 SER HB3 H 1 3.930 . . 2 . . . . 122 S HB2 . 15854 1 1419 . 1 1 122 122 SER C C 13 172.460 . . 1 . . . . 122 S C . 15854 1 1420 . 1 1 122 122 SER CA C 13 57.540 . . 1 . . . . 122 S CA . 15854 1 1421 . 1 1 122 122 SER CB C 13 66.939 . . 1 . . . . 122 S CB . 15854 1 1422 . 1 1 122 122 SER N N 15 118.000 . . 1 . . . . 122 S N . 15854 1 1423 . 1 1 123 123 LYS H H 1 8.699 . . 1 . . . . 123 K HN . 15854 1 1424 . 1 1 123 123 LYS HA H 1 5.801 . . 1 . . . . 123 K HA . 15854 1 1425 . 1 1 123 123 LYS HB2 H 1 2.013 . . 2 . . . . 123 K HB2 . 15854 1 1426 . 1 1 123 123 LYS HD2 H 1 1.547 . . 2 . . . . 123 K HD2 . 15854 1 1427 . 1 1 123 123 LYS HE2 H 1 2.622 . . 2 . . . . 123 K HE2 . 15854 1 1428 . 1 1 123 123 LYS HG2 H 1 1.654 . . 2 . . . . 123 K HG1 . 15854 1 1429 . 1 1 123 123 LYS HG3 H 1 1.555 . . 2 . . . . 123 K HG2 . 15854 1 1430 . 1 1 123 123 LYS C C 13 175.440 . . 1 . . . . 123 K C . 15854 1 1431 . 1 1 123 123 LYS CA C 13 53.430 . . 1 . . . . 123 K CA . 15854 1 1432 . 1 1 123 123 LYS CB C 13 35.830 . . 1 . . . . 123 K CB . 15854 1 1433 . 1 1 123 123 LYS CD C 13 29.370 . . 1 . . . . 123 K CD . 15854 1 1434 . 1 1 123 123 LYS CE C 13 41.700 . . 1 . . . . 123 K CE . 15854 1 1435 . 1 1 123 123 LYS CG C 13 24.670 . . 1 . . . . 123 K CG . 15854 1 1436 . 1 1 123 123 LYS N N 15 120.260 . . 1 . . . . 123 K N . 15854 1 1437 . 1 1 124 124 ARG H H 1 8.256 . . 1 . . . . 124 R HN . 15854 1 1438 . 1 1 124 124 ARG HA H 1 4.040 . . 1 . . . . 124 R HA . 15854 1 1439 . 1 1 124 124 ARG HB2 H 1 1.408 . . 2 . . . . 124 R HB1 . 15854 1 1440 . 1 1 124 124 ARG HB3 H 1 1.165 . . 2 . . . . 124 R HB2 . 15854 1 1441 . 1 1 124 124 ARG HD2 H 1 2.889 . . 2 . . . . 124 R HD1 . 15854 1 1442 . 1 1 124 124 ARG HD3 H 1 3.034 . . 2 . . . . 124 R HD2 . 15854 1 1443 . 1 1 124 124 ARG HG2 H 1 0.840 . . 2 . . . . 124 R HG1 . 15854 1 1444 . 1 1 124 124 ARG HG3 H 1 0.790 . . 2 . . . . 124 R HG2 . 15854 1 1445 . 1 1 124 124 ARG C C 13 176.530 . . 1 . . . . 124 R C . 15854 1 1446 . 1 1 124 124 ARG CA C 13 56.960 . . 1 . . . . 124 R CA . 15854 1 1447 . 1 1 124 124 ARG CB C 13 30.540 . . 1 . . . . 124 R CB . 15854 1 1448 . 1 1 124 124 ARG CD C 13 42.870 . . 1 . . . . 124 R CD . 15854 1 1449 . 1 1 124 124 ARG CG C 13 27.020 . . 1 . . . . 124 R CG . 15854 1 1450 . 1 1 124 124 ARG N N 15 124.780 . . 1 . . . . 124 R N . 15854 1 1451 . 1 1 125 125 VAL H H 1 8.363 . . 1 . . . . 125 V HN . 15854 1 1452 . 1 1 125 125 VAL HA H 1 4.076 . . 1 . . . . 125 V HA . 15854 1 1453 . 1 1 125 125 VAL HB H 1 2.050 . . 1 . . . . 125 V HB . 15854 1 1454 . 1 1 125 125 VAL HG11 H 1 0.855 . . 2 . . . . 125 V HG11 . 15854 1 1455 . 1 1 125 125 VAL HG12 H 1 0.855 . . 2 . . . . 125 V HG11 . 15854 1 1456 . 1 1 125 125 VAL HG13 H 1 0.855 . . 2 . . . . 125 V HG11 . 15854 1 1457 . 1 1 125 125 VAL HG21 H 1 0.960 . . 2 . . . . 125 V HG21 . 15854 1 1458 . 1 1 125 125 VAL HG22 H 1 0.960 . . 2 . . . . 125 V HG21 . 15854 1 1459 . 1 1 125 125 VAL HG23 H 1 0.960 . . 2 . . . . 125 V HG21 . 15854 1 1460 . 1 1 125 125 VAL C C 13 180.930 . . 1 . . . . 125 V C . 15854 1 1461 . 1 1 125 125 VAL CA C 13 63.700 . . 1 . . . . 125 V CA . 15854 1 1462 . 1 1 125 125 VAL CB C 13 33.480 . . 1 . . . . 125 V CB . 15854 1 1463 . 1 1 125 125 VAL CG1 C 13 20.550 . . 1 . . . . 125 V CG1 . 15854 1 1464 . 1 1 125 125 VAL CG2 C 13 21.740 . . 1 . . . . 125 V CG2 . 15854 1 1465 . 1 1 125 125 VAL N N 15 128.690 . . 1 . . . . 125 V N . 15854 1 stop_ save_