data_6531 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6531 _Entry.Title ; Solution structure of Calcium-S100A13 (minimized mean structure) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-03-03 _Entry.Accession_date 2005-03-09 _Entry.Last_release_date 2006-02-22 _Entry.Original_release_date 2006-02-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 F. Arnesano . . . 6531 2 L. Banci . . . 6531 3 I. Bertini . . . 6531 4 A. Fantoni . . . 6531 5 L. Tenori . . . 6531 6 M. Viezzoli . S. . 6531 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6531 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 636 6531 '13C chemical shifts' 406 6531 '15N chemical shifts' 95 6531 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-02-22 2005-03-03 original author . 6531 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6532 apo-S100A13 6531 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6531 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16145699 _Citation.Full_citation . _Citation.Title 'Structural interplay between calcium(II) and copper(II) binding to S100A13 protein.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full . _Citation.Journal_volume 44 _Citation.Journal_issue 39 _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 6341 _Citation.Page_last 6344 _Citation.Year 2005 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 F. Arnesano . . . 6531 1 2 L. Banci . . . 6531 1 3 I. Bertini . . . 6531 1 4 A. Fantoni . . . 6531 1 5 L. Tenori . . . 6531 1 6 M. Viezzoli . S. . 6531 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID S100A13 6531 1 'EF hand calcium-binding proteins' 6531 1 Copper(II) 6531 1 'NMR structure' 6531 1 'Structural Genomics' 6531 1 'Structural Proteomics in Europe' 6531 1 SPINE 6531 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_A13 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_A13 _Assembly.Entry_ID 6531 _Assembly.ID 1 _Assembly.Name 'S100 calcium-binding protein A13' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 6531 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'S100 calcium-binding protein A13 chain A' 1 $A13 . . . native . . 1 . . 6531 1 2 'S100 calcium-binding protein A13 chain B' 1 $A13 . . . native . . 1 . . 6531 1 3 'CALCIUM (II) ION 1' 2 $CA . . . native . . . . . 6531 1 4 'CALCIUM (II) ION 2' 2 $CA . . . native . . . . . 6531 1 5 'CALCIUM (II) ION 3' 2 $CA . . . native . . . . . 6531 1 6 'CALCIUM (II) ION 4' 2 $CA . . . native . . . . . 6531 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 3 . 2 CA 1 1 CA . 1 . 1 ALA 24 24 O . . . . . . . . . . 6531 1 2 coordination single . 3 . 2 CA 1 1 CA . 1 . 1 GLU 27 27 O . . . . . . . . . . 6531 1 3 coordination single . 3 . 2 CA 1 1 CA . 1 . 1 ARG 29 29 O . . . . . . . . . . 6531 1 4 coordination single . 3 . 2 CA 1 1 CA . 1 . 1 SER 32 32 O . . . . . . . . . . 6531 1 5 coordination single . 3 . 2 CA 1 1 CA . 1 . 1 GLU 37 37 OE1 . . . . . . . . . . 6531 1 6 coordination single . 3 . 2 CA 1 1 CA . 1 . 1 GLU 37 37 OE2 . . . . . . . . . . 6531 1 7 coordination single . 4 . 2 CA 1 1 CA . 1 . 1 ASP 64 64 OD1 . . . . . . . . . . 6531 1 8 coordination single . 4 . 2 CA 1 1 CA . 1 . 1 ASN 66 66 OD1 . . . . . . . . . . 6531 1 9 coordination single . 4 . 2 CA 1 1 CA . 1 . 1 ASP 68 68 OD1 . . . . . . . . . . 6531 1 10 coordination single . 4 . 2 CA 1 1 CA . 1 . 1 GLU 70 70 O . . . . . . . . . . 6531 1 11 coordination single . 4 . 2 CA 1 1 CA . 1 . 1 GLU 75 75 OE1 . . . . . . . . . . 6531 1 12 coordination single . 4 . 2 CA 1 1 CA . 1 . 1 GLU 75 75 OE2 . . . . . . . . . . 6531 1 13 coordination single . 5 . 2 CA 1 1 CA . 2 . 1 ALA 24 24 O . . . . . . . . . . 6531 1 14 coordination single . 5 . 2 CA 1 1 CA . 2 . 1 ARG 29 29 O . . . . . . . . . . 6531 1 15 coordination single . 5 . 2 CA 1 1 CA . 2 . 1 SER 32 32 O . . . . . . . . . . 6531 1 16 coordination single . 5 . 2 CA 1 1 CA . 2 . 1 GLU 37 37 OE1 . . . . . . . . . . 6531 1 17 coordination single . 5 . 2 CA 1 1 CA . 2 . 1 GLU 37 37 OE2 . . . . . . . . . . 6531 1 18 coordination single . 6 . 2 CA 1 1 CA . 2 . 1 ASP 64 64 OD1 . . . . . . . . . . 6531 1 19 coordination single . 6 . 2 CA 1 1 CA . 2 . 1 ASN 66 66 OD1 . . . . . . . . . . 6531 1 20 coordination single . 6 . 2 CA 1 1 CA . 2 . 1 ASP 68 68 OD1 . . . . . . . . . . 6531 1 21 coordination single . 6 . 2 CA 1 1 CA . 2 . 1 GLU 70 70 O . . . . . . . . . . 6531 1 22 coordination single . 6 . 2 CA 1 1 CA . 2 . 1 GLU 75 75 OE1 . . . . . . . . . . 6531 1 23 coordination single . 6 . 2 CA 1 1 CA . 2 . 1 GLU 75 75 OE2 . . . . . . . . . . 6531 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1YUT . . . . . . 6531 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'S100 calcium-binding protein A13' system 6531 1 'S100 calcium-binding protein A13' abbreviation 6531 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_A13 _Entity.Sf_category entity _Entity.Sf_framecode A13 _Entity.Entry_ID 6531 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'S100 calcium-binding protein A13' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MAAEPLTELEESIETVVTTF FTFARQEGRKDSLSVNEFKE LVTQQLPHLLKDVGSLDEKM KSLDVNQDSELKFNEYWRLI GELAKEIRKKKDLKIRKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 98 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . SWISS-PROT Q99584 . 'Protein S100-A13 (S100 calcium-binding protein A13)' . . . . . 100.00 98 100.00 100.00 8.62e-49 . . . . 6531 1 . . REF NP_005970 . 'S100 calcium binding protein A13 [Homo sapiens]' . . . . . 100.00 98 100.00 100.00 8.62e-49 . . . . 6531 1 . . REF NP_001019384 . 'S100 calcium binding protein A13 [Homo sapiens]' . . . . . 100.00 98 100.00 100.00 8.62e-49 . . . . 6531 1 . . REF NP_001019383 . 'S100 calcium binding protein A13 [Homo sapiens]' . . . . . 100.00 98 100.00 100.00 8.62e-49 . . . . 6531 1 . . REF NP_001019382 . 'S100 calcium binding protein A13 [Homo sapiens]' . . . . . 100.00 98 100.00 100.00 8.62e-49 . . . . 6531 1 . . REF NP_001019381 . 'S100 calcium binding protein A13 [Homo sapiens]' . . . . . 100.00 98 100.00 100.00 8.62e-49 . . . . 6531 1 . . GenBank AAP36320 . 'Homo sapiens S100 calcium binding protein A13 [synthetic construct]' . . . . . 100.00 99 100.00 100.00 7.93e-49 . . . . 6531 1 . . GenBank AAP35370 . 'S100 calcium binding protein A13 [Homo sapiens]' . . . . . 100.00 98 100.00 100.00 8.62e-49 . . . . 6531 1 . . GenBank AAH70291 . 'S100 calcium binding protein A13 [Homo sapiens]' . . . . . 100.00 98 100.00 100.00 8.62e-49 . . . . 6531 1 . . GenBank AAH68064 . 'S100 calcium binding protein A13 [Homo sapiens]' . . . . . 100.00 98 100.00 100.00 8.62e-49 . . . . 6531 1 . . GenBank AAH00632 . 'S100 calcium binding protein A13 [Homo sapiens]' . . . . . 100.00 98 100.00 100.00 8.62e-49 . . . . 6531 1 . . EMBL CAI14760 . 'S100 calcium binding protein A13 [Homo sapiens]' . . . . . 100.00 98 100.00 100.00 8.62e-49 . . . . 6531 1 . . EMBL CAG46946 . 'S100A13 [Homo sapiens]' . . . . . 100.00 98 100.00 100.00 8.62e-49 . . . . 6531 1 . . EMBL CAA68188 . 'S100 calcium-binding protein A13 (S100A13) [Homo sapiens]' . . . . . 100.00 98 100.00 100.00 8.62e-49 . . . . 6531 1 . . PDB 2H2K . 'Crystal Structure Analysis Of Human S100a13' . . . . . 100.00 106 100.00 100.00 3.71e-49 . . . . 6531 1 . . PDB 2EGD . 'Crystal Structure Of Human S100a13 In The Ca2+-Bound State' . . . . . 100.00 98 100.00 100.00 8.62e-49 . . . . 6531 1 . . PDB 1YUU . 'Solution Structure Of Calcium-S100a13' . . . . . 100.00 98 100.00 100.00 8.62e-49 . . . . 6531 1 . . PDB 1YUT . 'Solution Structure Of Calcium-S100a13 (Minimized Mean Structure)' . . . . . 100.00 98 100.00 100.00 8.62e-49 . . . . 6531 1 . . PDB 1YUS . 'Solution Structure Of Apo-S100a13' . . . . . 100.00 98 100.00 100.00 8.62e-49 . . . . 6531 1 . . PDB 1YUR . 'Solution Structure Of Apo-S100a13 (Minimized Mean Structure)' . . . . . 100.00 98 100.00 100.00 8.62e-49 . . . . 6531 1 . . BMRB 6532 . apo-S100A13 . . . . . 100.00 98 100.00 100.00 8.62e-49 . . . . 6531 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'S100 calcium-binding protein A13' common 6531 1 'S100 calcium-binding protein A13' variant 6531 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 6531 1 2 . ALA . 6531 1 3 . ALA . 6531 1 4 . GLU . 6531 1 5 . PRO . 6531 1 6 . LEU . 6531 1 7 . THR . 6531 1 8 . GLU . 6531 1 9 . LEU . 6531 1 10 . GLU . 6531 1 11 . GLU . 6531 1 12 . SER . 6531 1 13 . ILE . 6531 1 14 . GLU . 6531 1 15 . THR . 6531 1 16 . VAL . 6531 1 17 . VAL . 6531 1 18 . THR . 6531 1 19 . THR . 6531 1 20 . PHE . 6531 1 21 . PHE . 6531 1 22 . THR . 6531 1 23 . PHE . 6531 1 24 . ALA . 6531 1 25 . ARG . 6531 1 26 . GLN . 6531 1 27 . GLU . 6531 1 28 . GLY . 6531 1 29 . ARG . 6531 1 30 . LYS . 6531 1 31 . ASP . 6531 1 32 . SER . 6531 1 33 . LEU . 6531 1 34 . SER . 6531 1 35 . VAL . 6531 1 36 . ASN . 6531 1 37 . GLU . 6531 1 38 . PHE . 6531 1 39 . LYS . 6531 1 40 . GLU . 6531 1 41 . LEU . 6531 1 42 . VAL . 6531 1 43 . THR . 6531 1 44 . GLN . 6531 1 45 . GLN . 6531 1 46 . LEU . 6531 1 47 . PRO . 6531 1 48 . HIS . 6531 1 49 . LEU . 6531 1 50 . LEU . 6531 1 51 . LYS . 6531 1 52 . ASP . 6531 1 53 . VAL . 6531 1 54 . GLY . 6531 1 55 . SER . 6531 1 56 . LEU . 6531 1 57 . ASP . 6531 1 58 . GLU . 6531 1 59 . LYS . 6531 1 60 . MET . 6531 1 61 . LYS . 6531 1 62 . SER . 6531 1 63 . LEU . 6531 1 64 . ASP . 6531 1 65 . VAL . 6531 1 66 . ASN . 6531 1 67 . GLN . 6531 1 68 . ASP . 6531 1 69 . SER . 6531 1 70 . GLU . 6531 1 71 . LEU . 6531 1 72 . LYS . 6531 1 73 . PHE . 6531 1 74 . ASN . 6531 1 75 . GLU . 6531 1 76 . TYR . 6531 1 77 . TRP . 6531 1 78 . ARG . 6531 1 79 . LEU . 6531 1 80 . ILE . 6531 1 81 . GLY . 6531 1 82 . GLU . 6531 1 83 . LEU . 6531 1 84 . ALA . 6531 1 85 . LYS . 6531 1 86 . GLU . 6531 1 87 . ILE . 6531 1 88 . ARG . 6531 1 89 . LYS . 6531 1 90 . LYS . 6531 1 91 . LYS . 6531 1 92 . ASP . 6531 1 93 . LEU . 6531 1 94 . LYS . 6531 1 95 . ILE . 6531 1 96 . ARG . 6531 1 97 . LYS . 6531 1 98 . LYS . 6531 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 6531 1 . ALA 2 2 6531 1 . ALA 3 3 6531 1 . GLU 4 4 6531 1 . PRO 5 5 6531 1 . LEU 6 6 6531 1 . THR 7 7 6531 1 . GLU 8 8 6531 1 . LEU 9 9 6531 1 . GLU 10 10 6531 1 . GLU 11 11 6531 1 . SER 12 12 6531 1 . ILE 13 13 6531 1 . GLU 14 14 6531 1 . THR 15 15 6531 1 . VAL 16 16 6531 1 . VAL 17 17 6531 1 . THR 18 18 6531 1 . THR 19 19 6531 1 . PHE 20 20 6531 1 . PHE 21 21 6531 1 . THR 22 22 6531 1 . PHE 23 23 6531 1 . ALA 24 24 6531 1 . ARG 25 25 6531 1 . GLN 26 26 6531 1 . GLU 27 27 6531 1 . GLY 28 28 6531 1 . ARG 29 29 6531 1 . LYS 30 30 6531 1 . ASP 31 31 6531 1 . SER 32 32 6531 1 . LEU 33 33 6531 1 . SER 34 34 6531 1 . VAL 35 35 6531 1 . ASN 36 36 6531 1 . GLU 37 37 6531 1 . PHE 38 38 6531 1 . LYS 39 39 6531 1 . GLU 40 40 6531 1 . LEU 41 41 6531 1 . VAL 42 42 6531 1 . THR 43 43 6531 1 . GLN 44 44 6531 1 . GLN 45 45 6531 1 . LEU 46 46 6531 1 . PRO 47 47 6531 1 . HIS 48 48 6531 1 . LEU 49 49 6531 1 . LEU 50 50 6531 1 . LYS 51 51 6531 1 . ASP 52 52 6531 1 . VAL 53 53 6531 1 . GLY 54 54 6531 1 . SER 55 55 6531 1 . LEU 56 56 6531 1 . ASP 57 57 6531 1 . GLU 58 58 6531 1 . LYS 59 59 6531 1 . MET 60 60 6531 1 . LYS 61 61 6531 1 . SER 62 62 6531 1 . LEU 63 63 6531 1 . ASP 64 64 6531 1 . VAL 65 65 6531 1 . ASN 66 66 6531 1 . GLN 67 67 6531 1 . ASP 68 68 6531 1 . SER 69 69 6531 1 . GLU 70 70 6531 1 . LEU 71 71 6531 1 . LYS 72 72 6531 1 . PHE 73 73 6531 1 . ASN 74 74 6531 1 . GLU 75 75 6531 1 . TYR 76 76 6531 1 . TRP 77 77 6531 1 . ARG 78 78 6531 1 . LEU 79 79 6531 1 . ILE 80 80 6531 1 . GLY 81 81 6531 1 . GLU 82 82 6531 1 . LEU 83 83 6531 1 . ALA 84 84 6531 1 . LYS 85 85 6531 1 . GLU 86 86 6531 1 . ILE 87 87 6531 1 . ARG 88 88 6531 1 . LYS 89 89 6531 1 . LYS 90 90 6531 1 . LYS 91 91 6531 1 . ASP 92 92 6531 1 . LEU 93 93 6531 1 . LYS 94 94 6531 1 . ILE 95 95 6531 1 . ARG 96 96 6531 1 . LYS 97 97 6531 1 . LYS 98 98 6531 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 6531 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CA . 6531 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 6531 _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 $A13 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6531 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 6531 _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 $A13 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6531 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 6531 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 15:27:54 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Ca+2] SMILES ACDLabs 10.04 6531 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 6531 CA [Ca++] SMILES CACTVS 3.341 6531 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6531 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 6531 CA InChI=1S/Ca/q+2 InChI InChI 1.03 6531 CA BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 6531 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 6531 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6531 CA 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 CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6531 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6531 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'S100 calcium-binding protein A13' '[U-13C; U-15N]' . . 1 $A13 . . 1.5 . . mM . . . . 6531 1 2 'sodium acetate buffer' . . . . . . . 20 . . mM . . . . 6531 1 3 D2O . . . . . . . 10 . . % . . . . 6531 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6531 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.6 . pH 6531 1 temperature 298 . K 6531 1 'ionic strength' 20 . mM 6531 1 pressure 1 . atm 6531 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 6531 _Software.ID 1 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'Guntert et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6531 1 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 6531 _Software.ID 2 _Software.Name AMBER _Software.Version 6 _Software.Details 'D.A. Case et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6531 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6531 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6531 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker AVANCE . 800 . . . 6531 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 6531 _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 '3D 15N-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6531 1 2 '3D 13C-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6531 1 3 HNHA . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6531 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6531 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6531 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6531 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6531 _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 water . . . . . ppm . . . 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6531 1 N 15 Urea . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 6531 1 C 13 Dioxane . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 6531 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6531 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6531 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA H H 1 8.103 0.000 . . . . . . . . . . 6531 1 2 . 1 1 2 2 ALA HA H 1 4.163 0.000 . . . . . . . . . . 6531 1 3 . 1 1 2 2 ALA HB1 H 1 1.614 0.000 . . . . . . . . . . 6531 1 4 . 1 1 2 2 ALA HB2 H 1 1.614 0.000 . . . . . . . . . . 6531 1 5 . 1 1 2 2 ALA HB3 H 1 1.614 0.000 . . . . . . . . . . 6531 1 6 . 1 1 2 2 ALA C C 13 170.541 0.000 . . . . . . . . . . 6531 1 7 . 1 1 2 2 ALA CA C 13 49.211 0.000 . . . . . . . . . . 6531 1 8 . 1 1 2 2 ALA CB C 13 16.440 0.000 . . . . . . . . . . 6531 1 9 . 1 1 2 2 ALA N N 15 123.097 0.000 . . . . . . . . . . 6531 1 10 . 1 1 3 3 ALA H H 1 8.489 0.000 . . . . . . . . . . 6531 1 11 . 1 1 3 3 ALA HA H 1 4.206 0.000 . . . . . . . . . . 6531 1 12 . 1 1 3 3 ALA HB1 H 1 1.676 0.000 . . . . . . . . . . 6531 1 13 . 1 1 3 3 ALA HB2 H 1 1.676 0.000 . . . . . . . . . . 6531 1 14 . 1 1 3 3 ALA HB3 H 1 1.676 0.000 . . . . . . . . . . 6531 1 15 . 1 1 3 3 ALA C C 13 174.309 0.000 . . . . . . . . . . 6531 1 16 . 1 1 3 3 ALA CA C 13 49.738 0.000 . . . . . . . . . . 6531 1 17 . 1 1 3 3 ALA CB C 13 16.040 0.000 . . . . . . . . . . 6531 1 18 . 1 1 3 3 ALA N N 15 123.223 0.000 . . . . . . . . . . 6531 1 19 . 1 1 4 4 GLU H H 1 8.324 0.000 . . . . . . . . . . 6531 1 20 . 1 1 4 4 GLU HA H 1 4.415 0.000 . . . . . . . . . . 6531 1 21 . 1 1 4 4 GLU HB2 H 1 1.682 0.000 . . . . . . . . . . 6531 1 22 . 1 1 4 4 GLU HB3 H 1 1.815 0.000 . . . . . . . . . . 6531 1 23 . 1 1 4 4 GLU HG2 H 1 2.226 0.000 . . . . . . . . . . 6531 1 24 . 1 1 4 4 GLU HG3 H 1 2.160 0.000 . . . . . . . . . . 6531 1 25 . 1 1 4 4 GLU C C 13 171.230 0.000 . . . . . . . . . . 6531 1 26 . 1 1 4 4 GLU CA C 13 51.632 0.000 . . . . . . . . . . 6531 1 27 . 1 1 4 4 GLU CB C 13 26.868 0.000 . . . . . . . . . . 6531 1 28 . 1 1 4 4 GLU CG C 13 33.039 0.000 . . . . . . . . . . 6531 1 29 . 1 1 4 4 GLU CD C 13 181.229 0.000 . . . . . . . . . . 6531 1 30 . 1 1 4 4 GLU N N 15 121.849 0.000 . . . . . . . . . . 6531 1 31 . 1 1 5 5 PRO HA H 1 4.220 0.000 . . . . . . . . . . 6531 1 32 . 1 1 5 5 PRO HB2 H 1 2.090 0.000 . . . . . . . . . . 6531 1 33 . 1 1 5 5 PRO HB3 H 1 2.122 0.000 . . . . . . . . . . 6531 1 34 . 1 1 5 5 PRO HG2 H 1 1.868 0.000 . . . . . . . . . . 6531 1 35 . 1 1 5 5 PRO HG3 H 1 1.868 0.000 . . . . . . . . . . 6531 1 36 . 1 1 5 5 PRO HD2 H 1 3.603 0.000 . . . . . . . . . . 6531 1 37 . 1 1 5 5 PRO HD3 H 1 3.508 0.000 . . . . . . . . . . 6531 1 38 . 1 1 5 5 PRO CA C 13 60.001 0.000 . . . . . . . . . . 6531 1 39 . 1 1 5 5 PRO CB C 13 28.927 0.000 . . . . . . . . . . 6531 1 40 . 1 1 5 5 PRO CG C 13 24.422 0.000 . . . . . . . . . . 6531 1 41 . 1 1 5 5 PRO CD C 13 47.621 0.000 . . . . . . . . . . 6531 1 42 . 1 1 6 6 LEU H H 1 7.820 0.000 . . . . . . . . . . 6531 1 43 . 1 1 6 6 LEU HA H 1 4.111 0.000 . . . . . . . . . . 6531 1 44 . 1 1 6 6 LEU HB2 H 1 1.602 0.000 . . . . . . . . . . 6531 1 45 . 1 1 6 6 LEU HB3 H 1 1.602 0.000 . . . . . . . . . . 6531 1 46 . 1 1 6 6 LEU HG H 1 1.558 0.000 . . . . . . . . . . 6531 1 47 . 1 1 6 6 LEU HD11 H 1 0.692 0.000 . . . . . . . . . . 6531 1 48 . 1 1 6 6 LEU HD12 H 1 0.692 0.000 . . . . . . . . . . 6531 1 49 . 1 1 6 6 LEU HD13 H 1 0.692 0.000 . . . . . . . . . . 6531 1 50 . 1 1 6 6 LEU C C 13 175.709 0.000 . . . . . . . . . . 6531 1 51 . 1 1 6 6 LEU CA C 13 51.610 0.000 . . . . . . . . . . 6531 1 52 . 1 1 6 6 LEU CB C 13 40.924 0.000 . . . . . . . . . . 6531 1 53 . 1 1 6 6 LEU CG C 13 23.288 0.000 . . . . . . . . . . 6531 1 54 . 1 1 6 6 LEU CD1 C 13 22.937 0.000 . . . . . . . . . . 6531 1 55 . 1 1 6 6 LEU N N 15 119.744 0.000 . . . . . . . . . . 6531 1 56 . 1 1 7 7 THR H H 1 9.058 0.000 . . . . . . . . . . 6531 1 57 . 1 1 7 7 THR HA H 1 4.369 0.000 . . . . . . . . . . 6531 1 58 . 1 1 7 7 THR HB H 1 4.211 0.000 . . . . . . . . . . 6531 1 59 . 1 1 7 7 THR HG21 H 1 1.363 0.000 . . . . . . . . . . 6531 1 60 . 1 1 7 7 THR HG22 H 1 1.363 0.000 . . . . . . . . . . 6531 1 61 . 1 1 7 7 THR HG23 H 1 1.363 0.000 . . . . . . . . . . 6531 1 62 . 1 1 7 7 THR C C 13 171.639 0.000 . . . . . . . . . . 6531 1 63 . 1 1 7 7 THR CA C 13 58.900 0.000 . . . . . . . . . . 6531 1 64 . 1 1 7 7 THR CB C 13 68.171 0.000 . . . . . . . . . . 6531 1 65 . 1 1 7 7 THR CG2 C 13 19.126 0.000 . . . . . . . . . . 6531 1 66 . 1 1 7 7 THR N N 15 112.036 0.000 . . . . . . . . . . 6531 1 67 . 1 1 8 8 GLU H H 1 9.519 0.000 . . . . . . . . . . 6531 1 68 . 1 1 8 8 GLU HA H 1 4.169 0.000 . . . . . . . . . . 6531 1 69 . 1 1 8 8 GLU HB2 H 1 2.166 0.000 . . . . . . . . . . 6531 1 70 . 1 1 8 8 GLU HB3 H 1 2.009 0.000 . . . . . . . . . . 6531 1 71 . 1 1 8 8 GLU HG2 H 1 2.428 0.000 . . . . . . . . . . 6531 1 72 . 1 1 8 8 GLU HG3 H 1 2.357 0.000 . . . . . . . . . . 6531 1 73 . 1 1 8 8 GLU C C 13 177.900 0.000 . . . . . . . . . . 6531 1 74 . 1 1 8 8 GLU CA C 13 57.762 0.000 . . . . . . . . . . 6531 1 75 . 1 1 8 8 GLU CB C 13 26.258 0.000 . . . . . . . . . . 6531 1 76 . 1 1 8 8 GLU CG C 13 33.639 0.000 . . . . . . . . . . 6531 1 77 . 1 1 8 8 GLU CD C 13 181.592 0.000 . . . . . . . . . . 6531 1 78 . 1 1 8 8 GLU N N 15 119.540 0.000 . . . . . . . . . . 6531 1 79 . 1 1 9 9 LEU H H 1 8.644 0.000 . . . . . . . . . . 6531 1 80 . 1 1 9 9 LEU HA H 1 4.125 0.000 . . . . . . . . . . 6531 1 81 . 1 1 9 9 LEU HB2 H 1 1.614 0.000 . . . . . . . . . . 6531 1 82 . 1 1 9 9 LEU HB3 H 1 1.564 0.000 . . . . . . . . . . 6531 1 83 . 1 1 9 9 LEU HG H 1 1.395 0.000 . . . . . . . . . . 6531 1 84 . 1 1 9 9 LEU HD11 H 1 0.876 0.000 . . . . . . . . . . 6531 1 85 . 1 1 9 9 LEU HD12 H 1 0.876 0.000 . . . . . . . . . . 6531 1 86 . 1 1 9 9 LEU HD13 H 1 0.876 0.000 . . . . . . . . . . 6531 1 87 . 1 1 9 9 LEU HD21 H 1 0.659 0.000 . . . . . . . . . . 6531 1 88 . 1 1 9 9 LEU HD22 H 1 0.659 0.000 . . . . . . . . . . 6531 1 89 . 1 1 9 9 LEU HD23 H 1 0.659 0.000 . . . . . . . . . . 6531 1 90 . 1 1 9 9 LEU C C 13 175.709 0.000 . . . . . . . . . . 6531 1 91 . 1 1 9 9 LEU CA C 13 55.884 0.000 . . . . . . . . . . 6531 1 92 . 1 1 9 9 LEU CB C 13 39.501 0.000 . . . . . . . . . . 6531 1 93 . 1 1 9 9 LEU CG C 13 23.057 0.000 . . . . . . . . . . 6531 1 94 . 1 1 9 9 LEU CD1 C 13 21.545 0.000 . . . . . . . . . . 6531 1 95 . 1 1 9 9 LEU CD2 C 13 14.440 0.000 . . . . . . . . . . 6531 1 96 . 1 1 9 9 LEU N N 15 120.738 0.000 . . . . . . . . . . 6531 1 97 . 1 1 10 10 GLU H H 1 7.887 0.000 . . . . . . . . . . 6531 1 98 . 1 1 10 10 GLU HA H 1 3.636 0.000 . . . . . . . . . . 6531 1 99 . 1 1 10 10 GLU HB2 H 1 1.806 0.000 . . . . . . . . . . 6531 1 100 . 1 1 10 10 GLU HB3 H 1 1.605 0.000 . . . . . . . . . . 6531 1 101 . 1 1 10 10 GLU HG2 H 1 2.435 0.000 . . . . . . . . . . 6531 1 102 . 1 1 10 10 GLU HG3 H 1 2.435 0.000 . . . . . . . . . . 6531 1 103 . 1 1 10 10 GLU C C 13 176.022 0.000 . . . . . . . . . . 6531 1 104 . 1 1 10 10 GLU CA C 13 57.495 0.000 . . . . . . . . . . 6531 1 105 . 1 1 10 10 GLU CB C 13 28.286 0.000 . . . . . . . . . . 6531 1 106 . 1 1 10 10 GLU CG C 13 35.756 0.000 . . . . . . . . . . 6531 1 107 . 1 1 10 10 GLU CD C 13 181.250 0.000 . . . . . . . . . . 6531 1 108 . 1 1 10 10 GLU N N 15 118.597 0.000 . . . . . . . . . . 6531 1 109 . 1 1 11 11 GLU H H 1 9.252 0.000 . . . . . . . . . . 6531 1 110 . 1 1 11 11 GLU HA H 1 3.978 0.000 . . . . . . . . . . 6531 1 111 . 1 1 11 11 GLU HB2 H 1 2.025 0.000 . . . . . . . . . . 6531 1 112 . 1 1 11 11 GLU HB3 H 1 2.147 0.000 . . . . . . . . . . 6531 1 113 . 1 1 11 11 GLU HG2 H 1 2.359 0.000 . . . . . . . . . . 6531 1 114 . 1 1 11 11 GLU HG3 H 1 2.461 0.000 . . . . . . . . . . 6531 1 115 . 1 1 11 11 GLU C C 13 174.814 0.000 . . . . . . . . . . 6531 1 116 . 1 1 11 11 GLU CA C 13 56.258 0.000 . . . . . . . . . . 6531 1 117 . 1 1 11 11 GLU CB C 13 26.246 0.000 . . . . . . . . . . 6531 1 118 . 1 1 11 11 GLU CG C 13 32.581 0.000 . . . . . . . . . . 6531 1 119 . 1 1 11 11 GLU CD C 13 179.817 0.000 . . . . . . . . . . 6531 1 120 . 1 1 11 11 GLU N N 15 118.157 0.000 . . . . . . . . . . 6531 1 121 . 1 1 12 12 SER H H 1 7.902 0.000 . . . . . . . . . . 6531 1 122 . 1 1 12 12 SER HA H 1 4.404 0.000 . . . . . . . . . . 6531 1 123 . 1 1 12 12 SER HB2 H 1 4.705 0.000 . . . . . . . . . . 6531 1 124 . 1 1 12 12 SER HB3 H 1 4.629 0.000 . . . . . . . . . . 6531 1 125 . 1 1 12 12 SER C C 13 173.048 0.000 . . . . . . . . . . 6531 1 126 . 1 1 12 12 SER CA C 13 60.102 0.000 . . . . . . . . . . 6531 1 127 . 1 1 12 12 SER CB C 13 69.586 0.000 . . . . . . . . . . 6531 1 128 . 1 1 12 12 SER N N 15 117.100 0.000 . . . . . . . . . . 6531 1 129 . 1 1 13 13 ILE H H 1 8.069 0.000 . . . . . . . . . . 6531 1 130 . 1 1 13 13 ILE HA H 1 3.392 0.000 . . . . . . . . . . 6531 1 131 . 1 1 13 13 ILE HB H 1 1.678 0.000 . . . . . . . . . . 6531 1 132 . 1 1 13 13 ILE HG12 H 1 1.608 0.000 . . . . . . . . . . 6531 1 133 . 1 1 13 13 ILE HG13 H 1 1.608 0.000 . . . . . . . . . . 6531 1 134 . 1 1 13 13 ILE HG21 H 1 0.638 0.000 . . . . . . . . . . 6531 1 135 . 1 1 13 13 ILE HG22 H 1 0.638 0.000 . . . . . . . . . . 6531 1 136 . 1 1 13 13 ILE HG23 H 1 0.638 0.000 . . . . . . . . . . 6531 1 137 . 1 1 13 13 ILE HD11 H 1 0.715 0.000 . . . . . . . . . . 6531 1 138 . 1 1 13 13 ILE HD12 H 1 0.715 0.000 . . . . . . . . . . 6531 1 139 . 1 1 13 13 ILE HD13 H 1 0.715 0.000 . . . . . . . . . . 6531 1 140 . 1 1 13 13 ILE C C 13 175.083 0.000 . . . . . . . . . . 6531 1 141 . 1 1 13 13 ILE CA C 13 63.791 0.000 . . . . . . . . . . 6531 1 142 . 1 1 13 13 ILE CB C 13 35.242 0.000 . . . . . . . . . . 6531 1 143 . 1 1 13 13 ILE CG1 C 13 26.375 0.000 . . . . . . . . . . 6531 1 144 . 1 1 13 13 ILE CG2 C 13 14.536 0.000 . . . . . . . . . . 6531 1 145 . 1 1 13 13 ILE CD1 C 13 12.749 0.000 . . . . . . . . . . 6531 1 146 . 1 1 13 13 ILE N N 15 122.000 0.000 . . . . . . . . . . 6531 1 147 . 1 1 14 14 GLU H H 1 8.172 0.000 . . . . . . . . . . 6531 1 148 . 1 1 14 14 GLU HA H 1 3.833 0.000 . . . . . . . . . . 6531 1 149 . 1 1 14 14 GLU HB2 H 1 2.072 0.000 . . . . . . . . . . 6531 1 150 . 1 1 14 14 GLU HB3 H 1 2.211 0.000 . . . . . . . . . . 6531 1 151 . 1 1 14 14 GLU HG2 H 1 2.257 0.000 . . . . . . . . . . 6531 1 152 . 1 1 14 14 GLU HG3 H 1 2.109 0.000 . . . . . . . . . . 6531 1 153 . 1 1 14 14 GLU C C 13 176.448 0.000 . . . . . . . . . . 6531 1 154 . 1 1 14 14 GLU CA C 13 58.629 0.000 . . . . . . . . . . 6531 1 155 . 1 1 14 14 GLU CB C 13 25.346 0.000 . . . . . . . . . . 6531 1 156 . 1 1 14 14 GLU CG C 13 32.884 0.000 . . . . . . . . . . 6531 1 157 . 1 1 14 14 GLU CD C 13 180.094 0.000 . . . . . . . . . . 6531 1 158 . 1 1 14 14 GLU N N 15 118.207 0.000 . . . . . . . . . . 6531 1 159 . 1 1 15 15 THR H H 1 8.875 0.000 . . . . . . . . . . 6531 1 160 . 1 1 15 15 THR HA H 1 4.076 0.000 . . . . . . . . . . 6531 1 161 . 1 1 15 15 THR HB H 1 4.553 0.000 . . . . . . . . . . 6531 1 162 . 1 1 15 15 THR HG21 H 1 1.062 0.000 . . . . . . . . . . 6531 1 163 . 1 1 15 15 THR HG22 H 1 1.062 0.000 . . . . . . . . . . 6531 1 164 . 1 1 15 15 THR HG23 H 1 1.062 0.000 . . . . . . . . . . 6531 1 165 . 1 1 15 15 THR C C 13 175.240 0.000 . . . . . . . . . . 6531 1 166 . 1 1 15 15 THR CA C 13 64.125 0.000 . . . . . . . . . . 6531 1 167 . 1 1 15 15 THR CB C 13 65.622 0.000 . . . . . . . . . . 6531 1 168 . 1 1 15 15 THR CG2 C 13 18.824 0.000 . . . . . . . . . . 6531 1 169 . 1 1 15 15 THR N N 15 118.787 0.000 . . . . . . . . . . 6531 1 170 . 1 1 16 16 VAL H H 1 8.341 0.000 . . . . . . . . . . 6531 1 171 . 1 1 16 16 VAL HA H 1 4.135 0.000 . . . . . . . . . . 6531 1 172 . 1 1 16 16 VAL HB H 1 2.627 0.000 . . . . . . . . . . 6531 1 173 . 1 1 16 16 VAL HG11 H 1 1.125 0.000 . . . . . . . . . . 6531 1 174 . 1 1 16 16 VAL HG12 H 1 1.125 0.000 . . . . . . . . . . 6531 1 175 . 1 1 16 16 VAL HG13 H 1 1.125 0.000 . . . . . . . . . . 6531 1 176 . 1 1 16 16 VAL HG21 H 1 1.310 0.000 . . . . . . . . . . 6531 1 177 . 1 1 16 16 VAL HG22 H 1 1.310 0.000 . . . . . . . . . . 6531 1 178 . 1 1 16 16 VAL HG23 H 1 1.310 0.000 . . . . . . . . . . 6531 1 179 . 1 1 16 16 VAL C C 13 175.853 0.000 . . . . . . . . . . 6531 1 180 . 1 1 16 16 VAL CA C 13 64.315 0.000 . . . . . . . . . . 6531 1 181 . 1 1 16 16 VAL CB C 13 28.118 0.000 . . . . . . . . . . 6531 1 182 . 1 1 16 16 VAL CG1 C 13 21.011 0.000 . . . . . . . . . . 6531 1 183 . 1 1 16 16 VAL CG2 C 13 20.246 0.000 . . . . . . . . . . 6531 1 184 . 1 1 16 16 VAL N N 15 124.596 0.000 . . . . . . . . . . 6531 1 185 . 1 1 17 17 VAL H H 1 7.997 0.000 . . . . . . . . . . 6531 1 186 . 1 1 17 17 VAL HA H 1 4.044 0.000 . . . . . . . . . . 6531 1 187 . 1 1 17 17 VAL HB H 1 2.308 0.000 . . . . . . . . . . 6531 1 188 . 1 1 17 17 VAL HG11 H 1 1.209 0.000 . . . . . . . . . . 6531 1 189 . 1 1 17 17 VAL HG12 H 1 1.209 0.000 . . . . . . . . . . 6531 1 190 . 1 1 17 17 VAL HG13 H 1 1.209 0.000 . . . . . . . . . . 6531 1 191 . 1 1 17 17 VAL HG21 H 1 0.862 0.000 . . . . . . . . . . 6531 1 192 . 1 1 17 17 VAL HG22 H 1 0.862 0.000 . . . . . . . . . . 6531 1 193 . 1 1 17 17 VAL HG23 H 1 0.862 0.000 . . . . . . . . . . 6531 1 194 . 1 1 17 17 VAL C C 13 174.613 0.000 . . . . . . . . . . 6531 1 195 . 1 1 17 17 VAL CA C 13 64.817 0.000 . . . . . . . . . . 6531 1 196 . 1 1 17 17 VAL CB C 13 29.210 0.000 . . . . . . . . . . 6531 1 197 . 1 1 17 17 VAL CG1 C 13 19.449 0.000 . . . . . . . . . . 6531 1 198 . 1 1 17 17 VAL CG2 C 13 18.788 0.000 . . . . . . . . . . 6531 1 199 . 1 1 17 17 VAL N N 15 119.277 0.000 . . . . . . . . . . 6531 1 200 . 1 1 18 18 THR H H 1 9.479 0.000 . . . . . . . . . . 6531 1 201 . 1 1 18 18 THR HA H 1 4.027 0.000 . . . . . . . . . . 6531 1 202 . 1 1 18 18 THR HB H 1 4.323 0.000 . . . . . . . . . . 6531 1 203 . 1 1 18 18 THR HG21 H 1 1.235 0.000 . . . . . . . . . . 6531 1 204 . 1 1 18 18 THR HG22 H 1 1.235 0.000 . . . . . . . . . . 6531 1 205 . 1 1 18 18 THR HG23 H 1 1.235 0.000 . . . . . . . . . . 6531 1 206 . 1 1 18 18 THR C C 13 174.300 0.000 . . . . . . . . . . 6531 1 207 . 1 1 18 18 THR CA C 13 64.626 0.000 . . . . . . . . . . 6531 1 208 . 1 1 18 18 THR CB C 13 66.247 0.000 . . . . . . . . . . 6531 1 209 . 1 1 18 18 THR CG2 C 13 18.988 0.000 . . . . . . . . . . 6531 1 210 . 1 1 18 18 THR N N 15 114.680 0.000 . . . . . . . . . . 6531 1 211 . 1 1 19 19 THR H H 1 8.468 0.000 . . . . . . . . . . 6531 1 212 . 1 1 19 19 THR HA H 1 4.059 0.000 . . . . . . . . . . 6531 1 213 . 1 1 19 19 THR HB H 1 4.266 0.000 . . . . . . . . . . 6531 1 214 . 1 1 19 19 THR HG21 H 1 1.416 0.000 . . . . . . . . . . 6531 1 215 . 1 1 19 19 THR HG22 H 1 1.416 0.000 . . . . . . . . . . 6531 1 216 . 1 1 19 19 THR HG23 H 1 1.416 0.000 . . . . . . . . . . 6531 1 217 . 1 1 19 19 THR C C 13 172.422 0.000 . . . . . . . . . . 6531 1 218 . 1 1 19 19 THR CA C 13 65.190 0.000 . . . . . . . . . . 6531 1 219 . 1 1 19 19 THR CB C 13 65.820 0.000 . . . . . . . . . . 6531 1 220 . 1 1 19 19 THR CG2 C 13 19.026 0.000 . . . . . . . . . . 6531 1 221 . 1 1 19 19 THR N N 15 116.896 0.000 . . . . . . . . . . 6531 1 222 . 1 1 20 20 PHE H H 1 6.892 0.000 . . . . . . . . . . 6531 1 223 . 1 1 20 20 PHE HA H 1 3.343 0.000 . . . . . . . . . . 6531 1 224 . 1 1 20 20 PHE HB2 H 1 2.994 0.000 . . . . . . . . . . 6531 1 225 . 1 1 20 20 PHE HB3 H 1 2.994 0.000 . . . . . . . . . . 6531 1 226 . 1 1 20 20 PHE C C 13 172.735 0.000 . . . . . . . . . . 6531 1 227 . 1 1 20 20 PHE CA C 13 59.815 0.000 . . . . . . . . . . 6531 1 228 . 1 1 20 20 PHE CB C 13 35.732 0.000 . . . . . . . . . . 6531 1 229 . 1 1 20 20 PHE N N 15 118.305 0.000 . . . . . . . . . . 6531 1 230 . 1 1 21 21 PHE H H 1 7.127 0.000 . . . . . . . . . . 6531 1 231 . 1 1 21 21 PHE HA H 1 3.680 0.000 . . . . . . . . . . 6531 1 232 . 1 1 21 21 PHE HB2 H 1 3.271 0.000 . . . . . . . . . . 6531 1 233 . 1 1 21 21 PHE HB3 H 1 3.271 0.000 . . . . . . . . . . 6531 1 234 . 1 1 21 21 PHE C C 13 175.240 0.000 . . . . . . . . . . 6531 1 235 . 1 1 21 21 PHE CA C 13 60.167 0.000 . . . . . . . . . . 6531 1 236 . 1 1 21 21 PHE CB C 13 36.198 0.000 . . . . . . . . . . 6531 1 237 . 1 1 21 21 PHE N N 15 115.526 0.000 . . . . . . . . . . 6531 1 238 . 1 1 22 22 THR H H 1 8.603 0.000 . . . . . . . . . . 6531 1 239 . 1 1 22 22 THR HA H 1 3.636 0.000 . . . . . . . . . . 6531 1 240 . 1 1 22 22 THR HB H 1 4.220 0.000 . . . . . . . . . . 6531 1 241 . 1 1 22 22 THR HG21 H 1 0.663 0.000 . . . . . . . . . . 6531 1 242 . 1 1 22 22 THR HG22 H 1 0.663 0.000 . . . . . . . . . . 6531 1 243 . 1 1 22 22 THR HG23 H 1 0.663 0.000 . . . . . . . . . . 6531 1 244 . 1 1 22 22 THR C C 13 172.891 0.000 . . . . . . . . . . 6531 1 245 . 1 1 22 22 THR CA C 13 64.031 0.000 . . . . . . . . . . 6531 1 246 . 1 1 22 22 THR CB C 13 65.665 0.000 . . . . . . . . . . 6531 1 247 . 1 1 22 22 THR CG2 C 13 18.371 0.000 . . . . . . . . . . 6531 1 248 . 1 1 22 22 THR N N 15 118.112 0.000 . . . . . . . . . . 6531 1 249 . 1 1 23 23 PHE H H 1 7.150 0.000 . . . . . . . . . . 6531 1 250 . 1 1 23 23 PHE HA H 1 3.998 0.000 . . . . . . . . . . 6531 1 251 . 1 1 23 23 PHE HB2 H 1 2.721 0.000 . . . . . . . . . . 6531 1 252 . 1 1 23 23 PHE HB3 H 1 2.721 0.000 . . . . . . . . . . 6531 1 253 . 1 1 23 23 PHE C C 13 173.674 0.000 . . . . . . . . . . 6531 1 254 . 1 1 23 23 PHE CA C 13 58.754 0.000 . . . . . . . . . . 6531 1 255 . 1 1 23 23 PHE CB C 13 37.216 0.000 . . . . . . . . . . 6531 1 256 . 1 1 23 23 PHE N N 15 116.781 0.000 . . . . . . . . . . 6531 1 257 . 1 1 24 24 ALA H H 1 8.131 0.000 . . . . . . . . . . 6531 1 258 . 1 1 24 24 ALA HA H 1 3.783 0.000 . . . . . . . . . . 6531 1 259 . 1 1 24 24 ALA HB1 H 1 1.411 0.000 . . . . . . . . . . 6531 1 260 . 1 1 24 24 ALA HB2 H 1 1.411 0.000 . . . . . . . . . . 6531 1 261 . 1 1 24 24 ALA HB3 H 1 1.411 0.000 . . . . . . . . . . 6531 1 262 . 1 1 24 24 ALA C C 13 176.649 0.000 . . . . . . . . . . 6531 1 263 . 1 1 24 24 ALA CA C 13 51.249 0.000 . . . . . . . . . . 6531 1 264 . 1 1 24 24 ALA CB C 13 15.382 0.000 . . . . . . . . . . 6531 1 265 . 1 1 24 24 ALA N N 15 118.515 0.000 . . . . . . . . . . 6531 1 266 . 1 1 25 25 ARG H H 1 7.149 0.000 . . . . . . . . . . 6531 1 267 . 1 1 25 25 ARG HA H 1 4.199 0.000 . . . . . . . . . . 6531 1 268 . 1 1 25 25 ARG HB2 H 1 1.956 0.000 . . . . . . . . . . 6531 1 269 . 1 1 25 25 ARG HB3 H 1 1.851 0.000 . . . . . . . . . . 6531 1 270 . 1 1 25 25 ARG HG2 H 1 1.791 0.000 . . . . . . . . . . 6531 1 271 . 1 1 25 25 ARG HG3 H 1 1.791 0.000 . . . . . . . . . . 6531 1 272 . 1 1 25 25 ARG HD2 H 1 3.089 0.000 . . . . . . . . . . 6531 1 273 . 1 1 25 25 ARG HD3 H 1 3.089 0.000 . . . . . . . . . . 6531 1 274 . 1 1 25 25 ARG C C 13 172.735 0.000 . . . . . . . . . . 6531 1 275 . 1 1 25 25 ARG CA C 13 54.270 0.000 . . . . . . . . . . 6531 1 276 . 1 1 25 25 ARG CB C 13 27.545 0.000 . . . . . . . . . . 6531 1 277 . 1 1 25 25 ARG CG C 13 23.208 0.000 . . . . . . . . . . 6531 1 278 . 1 1 25 25 ARG CD C 13 40.594 0.000 . . . . . . . . . . 6531 1 279 . 1 1 25 25 ARG N N 15 114.154 0.000 . . . . . . . . . . 6531 1 280 . 1 1 26 26 GLN H H 1 7.173 0.000 . . . . . . . . . . 6531 1 281 . 1 1 26 26 GLN HA H 1 3.855 0.000 . . . . . . . . . . 6531 1 282 . 1 1 26 26 GLN HB2 H 1 2.162 0.000 . . . . . . . . . . 6531 1 283 . 1 1 26 26 GLN HB3 H 1 2.252 0.000 . . . . . . . . . . 6531 1 284 . 1 1 26 26 GLN HG2 H 1 2.220 0.000 . . . . . . . . . . 6531 1 285 . 1 1 26 26 GLN HG3 H 1 2.443 0.000 . . . . . . . . . . 6531 1 286 . 1 1 26 26 GLN HE21 H 1 7.329 0.000 . . . . . . . . . . 6531 1 287 . 1 1 26 26 GLN HE22 H 1 6.705 0.000 . . . . . . . . . . 6531 1 288 . 1 1 26 26 GLN C C 13 173.674 0.000 . . . . . . . . . . 6531 1 289 . 1 1 26 26 GLN CA C 13 56.933 0.000 . . . . . . . . . . 6531 1 290 . 1 1 26 26 GLN CB C 13 26.553 0.000 . . . . . . . . . . 6531 1 291 . 1 1 26 26 GLN CG C 13 30.767 0.000 . . . . . . . . . . 6531 1 292 . 1 1 26 26 GLN CD C 13 176.962 0.000 . . . . . . . . . . 6531 1 293 . 1 1 26 26 GLN N N 15 121.548 0.000 . . . . . . . . . . 6531 1 294 . 1 1 26 26 GLN NE2 N 15 109.849 0.000 . . . . . . . . . . 6531 1 295 . 1 1 27 27 GLU H H 1 9.641 0.000 . . . . . . . . . . 6531 1 296 . 1 1 27 27 GLU HA H 1 4.662 0.000 . . . . . . . . . . 6531 1 297 . 1 1 27 27 GLU HB2 H 1 1.938 0.000 . . . . . . . . . . 6531 1 298 . 1 1 27 27 GLU HB3 H 1 1.844 0.000 . . . . . . . . . . 6531 1 299 . 1 1 27 27 GLU HG2 H 1 2.138 0.000 . . . . . . . . . . 6531 1 300 . 1 1 27 27 GLU HG3 H 1 2.224 0.000 . . . . . . . . . . 6531 1 301 . 1 1 27 27 GLU C C 13 173.361 0.000 . . . . . . . . . . 6531 1 302 . 1 1 27 27 GLU CA C 13 51.324 0.000 . . . . . . . . . . 6531 1 303 . 1 1 27 27 GLU CB C 13 30.145 0.000 . . . . . . . . . . 6531 1 304 . 1 1 27 27 GLU CG C 13 31.523 0.000 . . . . . . . . . . 6531 1 305 . 1 1 27 27 GLU CD C 13 181.257 0.000 . . . . . . . . . . 6531 1 306 . 1 1 27 27 GLU N N 15 115.949 0.000 . . . . . . . . . . 6531 1 307 . 1 1 28 28 GLY H H 1 9.137 0.000 . . . . . . . . . . 6531 1 308 . 1 1 28 28 GLY HA2 H 1 3.636 0.000 . . . . . . . . . . 6531 1 309 . 1 1 28 28 GLY HA3 H 1 3.880 0.000 . . . . . . . . . . 6531 1 310 . 1 1 28 28 GLY C C 13 171.639 0.000 . . . . . . . . . . 6531 1 311 . 1 1 28 28 GLY CA C 13 43.098 0.000 . . . . . . . . . . 6531 1 312 . 1 1 28 28 GLY N N 15 114.135 0.000 . . . . . . . . . . 6531 1 313 . 1 1 29 29 ARG H H 1 8.363 0.000 . . . . . . . . . . 6531 1 314 . 1 1 29 29 ARG HA H 1 4.135 0.000 . . . . . . . . . . 6531 1 315 . 1 1 29 29 ARG HB2 H 1 1.791 0.000 . . . . . . . . . . 6531 1 316 . 1 1 29 29 ARG HB3 H 1 1.632 0.000 . . . . . . . . . . 6531 1 317 . 1 1 29 29 ARG HG2 H 1 1.735 0.000 . . . . . . . . . . 6531 1 318 . 1 1 29 29 ARG HG3 H 1 1.735 0.000 . . . . . . . . . . 6531 1 319 . 1 1 29 29 ARG HD2 H 1 3.134 0.000 . . . . . . . . . . 6531 1 320 . 1 1 29 29 ARG HD3 H 1 3.134 0.000 . . . . . . . . . . 6531 1 321 . 1 1 29 29 ARG C C 13 177.118 0.000 . . . . . . . . . . 6531 1 322 . 1 1 29 29 ARG CA C 13 54.571 0.000 . . . . . . . . . . 6531 1 323 . 1 1 29 29 ARG CB C 13 28.008 0.000 . . . . . . . . . . 6531 1 324 . 1 1 29 29 ARG CG C 13 25.022 0.000 . . . . . . . . . . 6531 1 325 . 1 1 29 29 ARG CD C 13 39.838 0.000 . . . . . . . . . . 6531 1 326 . 1 1 29 29 ARG N N 15 124.667 0.000 . . . . . . . . . . 6531 1 327 . 1 1 30 30 LYS H H 1 9.375 0.000 . . . . . . . . . . 6531 1 328 . 1 1 30 30 LYS HA H 1 4.369 0.000 . . . . . . . . . . 6531 1 329 . 1 1 30 30 LYS HB2 H 1 1.717 0.000 . . . . . . . . . . 6531 1 330 . 1 1 30 30 LYS HB3 H 1 1.772 0.000 . . . . . . . . . . 6531 1 331 . 1 1 30 30 LYS HG2 H 1 1.358 0.000 . . . . . . . . . . 6531 1 332 . 1 1 30 30 LYS HG3 H 1 1.358 0.000 . . . . . . . . . . 6531 1 333 . 1 1 30 30 LYS HD2 H 1 1.567 0.000 . . . . . . . . . . 6531 1 334 . 1 1 30 30 LYS HD3 H 1 1.567 0.000 . . . . . . . . . . 6531 1 335 . 1 1 30 30 LYS HE2 H 1 2.898 0.000 . . . . . . . . . . 6531 1 336 . 1 1 30 30 LYS HE3 H 1 2.819 0.000 . . . . . . . . . . 6531 1 337 . 1 1 30 30 LYS C C 13 171.482 0.000 . . . . . . . . . . 6531 1 338 . 1 1 30 30 LYS CA C 13 55.001 0.000 . . . . . . . . . . 6531 1 339 . 1 1 30 30 LYS CB C 13 28.669 0.000 . . . . . . . . . . 6531 1 340 . 1 1 30 30 LYS CG C 13 22.906 0.000 . . . . . . . . . . 6531 1 341 . 1 1 30 30 LYS CD C 13 26.383 0.000 . . . . . . . . . . 6531 1 342 . 1 1 30 30 LYS CE C 13 38.931 0.000 . . . . . . . . . . 6531 1 343 . 1 1 30 30 LYS N N 15 125.389 0.000 . . . . . . . . . . 6531 1 344 . 1 1 31 31 ASP H H 1 8.167 0.000 . . . . . . . . . . 6531 1 345 . 1 1 31 31 ASP HA H 1 4.710 0.000 . . . . . . . . . . 6531 1 346 . 1 1 31 31 ASP HB2 H 1 3.187 0.000 . . . . . . . . . . 6531 1 347 . 1 1 31 31 ASP HB3 H 1 2.698 0.000 . . . . . . . . . . 6531 1 348 . 1 1 31 31 ASP C C 13 171.796 0.000 . . . . . . . . . . 6531 1 349 . 1 1 31 31 ASP CA C 13 48.708 0.000 . . . . . . . . . . 6531 1 350 . 1 1 31 31 ASP CB C 13 37.433 0.000 . . . . . . . . . . 6531 1 351 . 1 1 31 31 ASP CG C 13 178.217 0.000 . . . . . . . . . . 6531 1 352 . 1 1 31 31 ASP N N 15 113.721 0.000 . . . . . . . . . . 6531 1 353 . 1 1 32 32 SER H H 1 7.138 0.000 . . . . . . . . . . 6531 1 354 . 1 1 32 32 SER HA H 1 5.145 0.000 . . . . . . . . . . 6531 1 355 . 1 1 32 32 SER HB2 H 1 3.574 0.000 . . . . . . . . . . 6531 1 356 . 1 1 32 32 SER HB3 H 1 3.510 0.000 . . . . . . . . . . 6531 1 357 . 1 1 32 32 SER C C 13 170.073 0.000 . . . . . . . . . . 6531 1 358 . 1 1 32 32 SER CA C 13 54.187 0.000 . . . . . . . . . . 6531 1 359 . 1 1 32 32 SER CB C 13 64.068 0.000 . . . . . . . . . . 6531 1 360 . 1 1 32 32 SER N N 15 109.573 0.000 . . . . . . . . . . 6531 1 361 . 1 1 33 33 LEU H H 1 9.411 0.000 . . . . . . . . . . 6531 1 362 . 1 1 33 33 LEU HA H 1 5.289 0.000 . . . . . . . . . . 6531 1 363 . 1 1 33 33 LEU HB2 H 1 1.484 0.000 . . . . . . . . . . 6531 1 364 . 1 1 33 33 LEU HB3 H 1 1.615 0.000 . . . . . . . . . . 6531 1 365 . 1 1 33 33 LEU HG H 1 1.416 0.000 . . . . . . . . . . 6531 1 366 . 1 1 33 33 LEU HD11 H 1 0.354 0.000 . . . . . . . . . . 6531 1 367 . 1 1 33 33 LEU HD12 H 1 0.354 0.000 . . . . . . . . . . 6531 1 368 . 1 1 33 33 LEU HD13 H 1 0.354 0.000 . . . . . . . . . . 6531 1 369 . 1 1 33 33 LEU HD21 H 1 0.401 0.000 . . . . . . . . . . 6531 1 370 . 1 1 33 33 LEU HD22 H 1 0.401 0.000 . . . . . . . . . . 6531 1 371 . 1 1 33 33 LEU HD23 H 1 0.401 0.000 . . . . . . . . . . 6531 1 372 . 1 1 33 33 LEU C C 13 173.205 0.000 . . . . . . . . . . 6531 1 373 . 1 1 33 33 LEU CA C 13 50.187 0.000 . . . . . . . . . . 6531 1 374 . 1 1 33 33 LEU CB C 13 40.663 0.000 . . . . . . . . . . 6531 1 375 . 1 1 33 33 LEU CG C 13 23.813 0.000 . . . . . . . . . . 6531 1 376 . 1 1 33 33 LEU CD1 C 13 21.394 0.000 . . . . . . . . . . 6531 1 377 . 1 1 33 33 LEU N N 15 126.129 0.000 . . . . . . . . . . 6531 1 378 . 1 1 34 34 SER H H 1 10.148 0.000 . . . . . . . . . . 6531 1 379 . 1 1 34 34 SER HA H 1 4.515 0.000 . . . . . . . . . . 6531 1 380 . 1 1 34 34 SER HB2 H 1 4.019 0.000 . . . . . . . . . . 6531 1 381 . 1 1 34 34 SER HB3 H 1 4.019 0.000 . . . . . . . . . . 6531 1 382 . 1 1 34 34 SER C C 13 172.265 0.000 . . . . . . . . . . 6531 1 383 . 1 1 34 34 SER CA C 13 53.920 0.000 . . . . . . . . . . 6531 1 384 . 1 1 34 34 SER CB C 13 63.034 0.000 . . . . . . . . . . 6531 1 385 . 1 1 34 34 SER N N 15 121.548 0.000 . . . . . . . . . . 6531 1 386 . 1 1 35 35 VAL H H 1 8.986 0.000 . . . . . . . . . . 6531 1 387 . 1 1 35 35 VAL HA H 1 4.271 0.000 . . . . . . . . . . 6531 1 388 . 1 1 35 35 VAL HB H 1 2.113 0.000 . . . . . . . . . . 6531 1 389 . 1 1 35 35 VAL HG11 H 1 0.518 0.000 . . . . . . . . . . 6531 1 390 . 1 1 35 35 VAL HG12 H 1 0.518 0.000 . . . . . . . . . . 6531 1 391 . 1 1 35 35 VAL HG13 H 1 0.518 0.000 . . . . . . . . . . 6531 1 392 . 1 1 35 35 VAL HG21 H 1 0.964 0.000 . . . . . . . . . . 6531 1 393 . 1 1 35 35 VAL HG22 H 1 0.964 0.000 . . . . . . . . . . 6531 1 394 . 1 1 35 35 VAL HG23 H 1 0.964 0.000 . . . . . . . . . . 6531 1 395 . 1 1 35 35 VAL C C 13 174.457 0.000 . . . . . . . . . . 6531 1 396 . 1 1 35 35 VAL CA C 13 63.929 0.000 . . . . . . . . . . 6531 1 397 . 1 1 35 35 VAL CB C 13 28.627 0.000 . . . . . . . . . . 6531 1 398 . 1 1 35 35 VAL CG1 C 13 19.056 0.000 . . . . . . . . . . 6531 1 399 . 1 1 35 35 VAL CG2 C 13 16.959 0.000 . . . . . . . . . . 6531 1 400 . 1 1 35 35 VAL N N 15 119.899 0.000 . . . . . . . . . . 6531 1 401 . 1 1 36 36 ASN H H 1 7.886 0.000 . . . . . . . . . . 6531 1 402 . 1 1 36 36 ASN HA H 1 4.417 0.000 . . . . . . . . . . 6531 1 403 . 1 1 36 36 ASN HB2 H 1 2.698 0.000 . . . . . . . . . . 6531 1 404 . 1 1 36 36 ASN HB3 H 1 2.885 0.000 . . . . . . . . . . 6531 1 405 . 1 1 36 36 ASN HD21 H 1 8.255 0.000 . . . . . . . . . . 6531 1 406 . 1 1 36 36 ASN HD22 H 1 6.903 0.000 . . . . . . . . . . 6531 1 407 . 1 1 36 36 ASN C C 13 175.730 0.000 . . . . . . . . . . 6531 1 408 . 1 1 36 36 ASN CA C 13 53.784 0.000 . . . . . . . . . . 6531 1 409 . 1 1 36 36 ASN CB C 13 35.536 0.000 . . . . . . . . . . 6531 1 410 . 1 1 36 36 ASN CG C 13 173.472 0.000 . . . . . . . . . . 6531 1 411 . 1 1 36 36 ASN N N 15 117.649 0.000 . . . . . . . . . . 6531 1 412 . 1 1 36 36 ASN ND2 N 15 114.804 0.000 . . . . . . . . . . 6531 1 413 . 1 1 37 37 GLU H H 1 7.670 0.000 . . . . . . . . . . 6531 1 414 . 1 1 37 37 GLU HA H 1 3.978 0.000 . . . . . . . . . . 6531 1 415 . 1 1 37 37 GLU HB2 H 1 1.851 0.000 . . . . . . . . . . 6531 1 416 . 1 1 37 37 GLU HB3 H 1 1.851 0.000 . . . . . . . . . . 6531 1 417 . 1 1 37 37 GLU HG2 H 1 2.245 0.000 . . . . . . . . . . 6531 1 418 . 1 1 37 37 GLU HG3 H 1 2.297 0.000 . . . . . . . . . . 6531 1 419 . 1 1 37 37 GLU C C 13 175.866 0.000 . . . . . . . . . . 6531 1 420 . 1 1 37 37 GLU CA C 13 56.325 0.000 . . . . . . . . . . 6531 1 421 . 1 1 37 37 GLU CB C 13 28.087 0.000 . . . . . . . . . . 6531 1 422 . 1 1 37 37 GLU CG C 13 33.488 0.000 . . . . . . . . . . 6531 1 423 . 1 1 37 37 GLU CD C 13 181.784 0.000 . . . . . . . . . . 6531 1 424 . 1 1 37 37 GLU N N 15 120.470 0.000 . . . . . . . . . . 6531 1 425 . 1 1 38 38 PHE H H 1 8.991 0.000 . . . . . . . . . . 6531 1 426 . 1 1 38 38 PHE HA H 1 4.027 0.000 . . . . . . . . . . 6531 1 427 . 1 1 38 38 PHE HB2 H 1 2.929 0.000 . . . . . . . . . . 6531 1 428 . 1 1 38 38 PHE HB3 H 1 2.929 0.000 . . . . . . . . . . 6531 1 429 . 1 1 38 38 PHE C C 13 173.361 0.000 . . . . . . . . . . 6531 1 430 . 1 1 38 38 PHE CA C 13 58.323 0.000 . . . . . . . . . . 6531 1 431 . 1 1 38 38 PHE CB C 13 36.748 0.000 . . . . . . . . . . 6531 1 432 . 1 1 38 38 PHE N N 15 119.271 0.000 . . . . . . . . . . 6531 1 433 . 1 1 39 39 LYS H H 1 8.303 0.000 . . . . . . . . . . 6531 1 434 . 1 1 39 39 LYS HA H 1 3.365 0.000 . . . . . . . . . . 6531 1 435 . 1 1 39 39 LYS HB2 H 1 1.854 0.000 . . . . . . . . . . 6531 1 436 . 1 1 39 39 LYS HB3 H 1 1.671 0.000 . . . . . . . . . . 6531 1 437 . 1 1 39 39 LYS HG2 H 1 1.254 0.000 . . . . . . . . . . 6531 1 438 . 1 1 39 39 LYS HG3 H 1 1.061 0.000 . . . . . . . . . . 6531 1 439 . 1 1 39 39 LYS HD2 H 1 1.571 0.000 . . . . . . . . . . 6531 1 440 . 1 1 39 39 LYS HD3 H 1 1.571 0.000 . . . . . . . . . . 6531 1 441 . 1 1 39 39 LYS HE2 H 1 2.891 0.000 . . . . . . . . . . 6531 1 442 . 1 1 39 39 LYS HE3 H 1 2.823 0.000 . . . . . . . . . . 6531 1 443 . 1 1 39 39 LYS C C 13 176.649 0.000 . . . . . . . . . . 6531 1 444 . 1 1 39 39 LYS CA C 13 58.448 0.000 . . . . . . . . . . 6531 1 445 . 1 1 39 39 LYS CB C 13 29.079 0.000 . . . . . . . . . . 6531 1 446 . 1 1 39 39 LYS CG C 13 21.394 0.000 . . . . . . . . . . 6531 1 447 . 1 1 39 39 LYS CD C 13 26.534 0.000 . . . . . . . . . . 6531 1 448 . 1 1 39 39 LYS CE C 13 39.082 0.000 . . . . . . . . . . 6531 1 449 . 1 1 39 39 LYS N N 15 117.713 0.000 . . . . . . . . . . 6531 1 450 . 1 1 40 40 GLU H H 1 7.737 0.000 . . . . . . . . . . 6531 1 451 . 1 1 40 40 GLU HA H 1 3.832 0.000 . . . . . . . . . . 6531 1 452 . 1 1 40 40 GLU HB2 H 1 2.203 0.000 . . . . . . . . . . 6531 1 453 . 1 1 40 40 GLU HB3 H 1 2.023 0.000 . . . . . . . . . . 6531 1 454 . 1 1 40 40 GLU HG2 H 1 2.518 0.000 . . . . . . . . . . 6531 1 455 . 1 1 40 40 GLU HG3 H 1 2.424 0.000 . . . . . . . . . . 6531 1 456 . 1 1 40 40 GLU C C 13 173.671 0.000 . . . . . . . . . . 6531 1 457 . 1 1 40 40 GLU CA C 13 56.610 0.000 . . . . . . . . . . 6531 1 458 . 1 1 40 40 GLU CB C 13 25.718 0.000 . . . . . . . . . . 6531 1 459 . 1 1 40 40 GLU CG C 13 32.473 0.000 . . . . . . . . . . 6531 1 460 . 1 1 40 40 GLU CD C 13 181.246 0.000 . . . . . . . . . . 6531 1 461 . 1 1 40 40 GLU N N 15 120.358 0.000 . . . . . . . . . . 6531 1 462 . 1 1 41 41 LEU H H 1 7.924 0.000 . . . . . . . . . . 6531 1 463 . 1 1 41 41 LEU HA H 1 4.033 0.000 . . . . . . . . . . 6531 1 464 . 1 1 41 41 LEU HB2 H 1 1.476 0.000 . . . . . . . . . . 6531 1 465 . 1 1 41 41 LEU HB3 H 1 1.588 0.000 . . . . . . . . . . 6531 1 466 . 1 1 41 41 LEU HG H 1 0.826 0.000 . . . . . . . . . . 6531 1 467 . 1 1 41 41 LEU C C 13 176.492 0.000 . . . . . . . . . . 6531 1 468 . 1 1 41 41 LEU CA C 13 56.477 0.000 . . . . . . . . . . 6531 1 469 . 1 1 41 41 LEU CB C 13 38.587 0.000 . . . . . . . . . . 6531 1 470 . 1 1 41 41 LEU CG C 13 24.293 0.000 . . . . . . . . . . 6531 1 471 . 1 1 41 41 LEU CD1 C 13 22.268 0.000 . . . . . . . . . . 6531 1 472 . 1 1 41 41 LEU N N 15 122.024 0.000 . . . . . . . . . . 6531 1 473 . 1 1 41 41 LEU HD11 H 1 1.317 0.000 . . . . . . . . . . 6531 1 474 . 1 1 41 41 LEU HD12 H 1 1.317 0.000 . . . . . . . . . . 6531 1 475 . 1 1 41 41 LEU HD13 H 1 1.317 0.000 . . . . . . . . . . 6531 1 476 . 1 1 42 42 VAL H H 1 8.028 0.000 . . . . . . . . . . 6531 1 477 . 1 1 42 42 VAL HA H 1 2.953 0.000 . . . . . . . . . . 6531 1 478 . 1 1 42 42 VAL HB H 1 1.434 0.000 . . . . . . . . . . 6531 1 479 . 1 1 42 42 VAL HG11 H 1 0.520 0.000 . . . . . . . . . . 6531 1 480 . 1 1 42 42 VAL HG12 H 1 0.520 0.000 . . . . . . . . . . 6531 1 481 . 1 1 42 42 VAL HG13 H 1 0.520 0.000 . . . . . . . . . . 6531 1 482 . 1 1 42 42 VAL HG21 H 1 0.039 0.000 . . . . . . . . . . 6531 1 483 . 1 1 42 42 VAL HG22 H 1 0.039 0.000 . . . . . . . . . . 6531 1 484 . 1 1 42 42 VAL HG23 H 1 0.039 0.000 . . . . . . . . . . 6531 1 485 . 1 1 42 42 VAL C C 13 175.240 0.000 . . . . . . . . . . 6531 1 486 . 1 1 42 42 VAL CA C 13 64.306 0.000 . . . . . . . . . . 6531 1 487 . 1 1 42 42 VAL CB C 13 28.615 0.000 . . . . . . . . . . 6531 1 488 . 1 1 42 42 VAL CG1 C 13 19.406 0.000 . . . . . . . . . . 6531 1 489 . 1 1 42 42 VAL CG2 C 13 19.195 0.000 . . . . . . . . . . 6531 1 490 . 1 1 42 42 VAL N N 15 117.933 0.000 . . . . . . . . . . 6531 1 491 . 1 1 43 43 THR H H 1 7.826 0.000 . . . . . . . . . . 6531 1 492 . 1 1 43 43 THR HA H 1 3.588 0.000 . . . . . . . . . . 6531 1 493 . 1 1 43 43 THR HB H 1 4.022 0.000 . . . . . . . . . . 6531 1 494 . 1 1 43 43 THR HG21 H 1 1.087 0.000 . . . . . . . . . . 6531 1 495 . 1 1 43 43 THR HG22 H 1 1.087 0.000 . . . . . . . . . . 6531 1 496 . 1 1 43 43 THR HG23 H 1 1.087 0.000 . . . . . . . . . . 6531 1 497 . 1 1 43 43 THR C C 13 173.433 0.000 . . . . . . . . . . 6531 1 498 . 1 1 43 43 THR CA C 13 63.284 0.000 . . . . . . . . . . 6531 1 499 . 1 1 43 43 THR CB C 13 66.675 0.000 . . . . . . . . . . 6531 1 500 . 1 1 43 43 THR CG2 C 13 18.219 0.000 . . . . . . . . . . 6531 1 501 . 1 1 43 43 THR N N 15 111.122 0.000 . . . . . . . . . . 6531 1 502 . 1 1 44 44 GLN H H 1 8.233 0.000 . . . . . . . . . . 6531 1 503 . 1 1 44 44 GLN HA H 1 4.173 0.000 . . . . . . . . . . 6531 1 504 . 1 1 44 44 GLN HB2 H 1 2.020 0.000 . . . . . . . . . . 6531 1 505 . 1 1 44 44 GLN HB3 H 1 2.115 0.000 . . . . . . . . . . 6531 1 506 . 1 1 44 44 GLN HG2 H 1 2.662 0.000 . . . . . . . . . . 6531 1 507 . 1 1 44 44 GLN HG3 H 1 2.417 0.000 . . . . . . . . . . 6531 1 508 . 1 1 44 44 GLN HE21 H 1 6.823 0.000 . . . . . . . . . . 6531 1 509 . 1 1 44 44 GLN HE22 H 1 7.738 0.000 . . . . . . . . . . 6531 1 510 . 1 1 44 44 GLN C C 13 175.774 0.000 . . . . . . . . . . 6531 1 511 . 1 1 44 44 GLN CA C 13 55.221 0.000 . . . . . . . . . . 6531 1 512 . 1 1 44 44 GLN CB C 13 26.908 0.000 . . . . . . . . . . 6531 1 513 . 1 1 44 44 GLN CG C 13 31.364 0.000 . . . . . . . . . . 6531 1 514 . 1 1 44 44 GLN CD C 13 177.282 0.000 . . . . . . . . . . 6531 1 515 . 1 1 44 44 GLN N N 15 115.122 0.000 . . . . . . . . . . 6531 1 516 . 1 1 44 44 GLN NE2 N 15 111.558 0.000 . . . . . . . . . . 6531 1 517 . 1 1 45 45 GLN H H 1 8.268 0.000 . . . . . . . . . . 6531 1 518 . 1 1 45 45 GLN HA H 1 4.608 0.000 . . . . . . . . . . 6531 1 519 . 1 1 45 45 GLN HB2 H 1 2.055 0.000 . . . . . . . . . . 6531 1 520 . 1 1 45 45 GLN HB3 H 1 2.055 0.000 . . . . . . . . . . 6531 1 521 . 1 1 45 45 GLN HG2 H 1 2.277 0.000 . . . . . . . . . . 6531 1 522 . 1 1 45 45 GLN HG3 H 1 2.277 0.000 . . . . . . . . . . 6531 1 523 . 1 1 45 45 GLN C C 13 173.987 0.000 . . . . . . . . . . 6531 1 524 . 1 1 45 45 GLN CA C 13 53.355 0.000 . . . . . . . . . . 6531 1 525 . 1 1 45 45 GLN CB C 13 27.891 0.000 . . . . . . . . . . 6531 1 526 . 1 1 45 45 GLN CG C 13 31.372 0.000 . . . . . . . . . . 6531 1 527 . 1 1 45 45 GLN N N 15 113.187 0.000 . . . . . . . . . . 6531 1 528 . 1 1 46 46 LEU H H 1 8.006 0.000 . . . . . . . . . . 6531 1 529 . 1 1 46 46 LEU HA H 1 5.199 0.000 . . . . . . . . . . 6531 1 530 . 1 1 46 46 LEU HB2 H 1 1.582 0.000 . . . . . . . . . . 6531 1 531 . 1 1 46 46 LEU HB3 H 1 1.295 0.000 . . . . . . . . . . 6531 1 532 . 1 1 46 46 LEU HG H 1 1.357 0.000 . . . . . . . . . . 6531 1 533 . 1 1 46 46 LEU HD11 H 1 0.798 0.000 . . . . . . . . . . 6531 1 534 . 1 1 46 46 LEU HD12 H 1 0.798 0.000 . . . . . . . . . . 6531 1 535 . 1 1 46 46 LEU HD13 H 1 0.798 0.000 . . . . . . . . . . 6531 1 536 . 1 1 46 46 LEU HD21 H 1 0.869 0.000 . . . . . . . . . . 6531 1 537 . 1 1 46 46 LEU HD22 H 1 0.869 0.000 . . . . . . . . . . 6531 1 538 . 1 1 46 46 LEU HD23 H 1 0.869 0.000 . . . . . . . . . . 6531 1 539 . 1 1 46 46 LEU CA C 13 51.353 0.000 . . . . . . . . . . 6531 1 540 . 1 1 46 46 LEU CB C 13 41.588 0.000 . . . . . . . . . . 6531 1 541 . 1 1 46 46 LEU CG C 13 35.203 0.000 . . . . . . . . . . 6531 1 542 . 1 1 46 46 LEU CD1 C 13 23.637 0.000 . . . . . . . . . . 6531 1 543 . 1 1 46 46 LEU CD2 C 13 21.264 0.000 . . . . . . . . . . 6531 1 544 . 1 1 46 46 LEU N N 15 123.051 0.000 . . . . . . . . . . 6531 1 545 . 1 1 47 47 PRO HA H 1 4.025 0.000 . . . . . . . . . . 6531 1 546 . 1 1 47 47 PRO HB2 H 1 2.103 0.000 . . . . . . . . . . 6531 1 547 . 1 1 47 47 PRO HB3 H 1 2.103 0.000 . . . . . . . . . . 6531 1 548 . 1 1 47 47 PRO C C 13 176.022 0.000 . . . . . . . . . . 6531 1 549 . 1 1 47 47 PRO CA C 13 62.723 0.000 . . . . . . . . . . 6531 1 550 . 1 1 47 47 PRO CB C 13 27.778 0.000 . . . . . . . . . . 6531 1 551 . 1 1 47 47 PRO CG C 13 23.964 0.000 . . . . . . . . . . 6531 1 552 . 1 1 47 47 PRO CD C 13 47.840 0.000 . . . . . . . . . . 6531 1 553 . 1 1 48 48 HIS H H 1 9.440 0.000 . . . . . . . . . . 6531 1 554 . 1 1 48 48 HIS HA H 1 4.466 0.000 . . . . . . . . . . 6531 1 555 . 1 1 48 48 HIS HB2 H 1 3.325 0.000 . . . . . . . . . . 6531 1 556 . 1 1 48 48 HIS HB3 H 1 3.054 0.000 . . . . . . . . . . 6531 1 557 . 1 1 48 48 HIS C C 13 175.240 0.000 . . . . . . . . . . 6531 1 558 . 1 1 48 48 HIS CA C 13 55.127 0.000 . . . . . . . . . . 6531 1 559 . 1 1 48 48 HIS CB C 13 24.980 0.000 . . . . . . . . . . 6531 1 560 . 1 1 48 48 HIS N N 15 117.396 0.000 . . . . . . . . . . 6531 1 561 . 1 1 49 49 LEU H H 1 8.336 0.000 . . . . . . . . . . 6531 1 562 . 1 1 49 49 LEU HA H 1 4.076 0.000 . . . . . . . . . . 6531 1 563 . 1 1 49 49 LEU HB2 H 1 1.320 0.000 . . . . . . . . . . 6531 1 564 . 1 1 49 49 LEU HB3 H 1 1.320 0.000 . . . . . . . . . . 6531 1 565 . 1 1 49 49 LEU HG H 1 1.542 0.000 . . . . . . . . . . 6531 1 566 . 1 1 49 49 LEU HD11 H 1 0.800 0.000 . . . . . . . . . . 6531 1 567 . 1 1 49 49 LEU HD12 H 1 0.800 0.000 . . . . . . . . . . 6531 1 568 . 1 1 49 49 LEU HD13 H 1 0.800 0.000 . . . . . . . . . . 6531 1 569 . 1 1 49 49 LEU HD21 H 1 0.679 0.000 . . . . . . . . . . 6531 1 570 . 1 1 49 49 LEU HD22 H 1 0.679 0.000 . . . . . . . . . . 6531 1 571 . 1 1 49 49 LEU HD23 H 1 0.679 0.000 . . . . . . . . . . 6531 1 572 . 1 1 49 49 LEU C C 13 175.240 0.000 . . . . . . . . . . 6531 1 573 . 1 1 49 49 LEU CA C 13 54.366 0.000 . . . . . . . . . . 6531 1 574 . 1 1 49 49 LEU CB C 13 39.048 0.000 . . . . . . . . . . 6531 1 575 . 1 1 49 49 LEU CG C 13 21.999 0.000 . . . . . . . . . . 6531 1 576 . 1 1 49 49 LEU CD1 C 13 18.673 0.000 . . . . . . . . . . 6531 1 577 . 1 1 49 49 LEU N N 15 118.603 0.000 . . . . . . . . . . 6531 1 578 . 1 1 50 50 LEU H H 1 7.450 0.000 . . . . . . . . . . 6531 1 579 . 1 1 50 50 LEU HA H 1 4.545 0.000 . . . . . . . . . . 6531 1 580 . 1 1 50 50 LEU HB2 H 1 1.585 0.000 . . . . . . . . . . 6531 1 581 . 1 1 50 50 LEU HB3 H 1 1.585 0.000 . . . . . . . . . . 6531 1 582 . 1 1 50 50 LEU HG H 1 0.790 0.000 . . . . . . . . . . 6531 1 583 . 1 1 50 50 LEU C C 13 173.361 0.000 . . . . . . . . . . 6531 1 584 . 1 1 50 50 LEU CA C 13 50.866 0.000 . . . . . . . . . . 6531 1 585 . 1 1 50 50 LEU CB C 13 37.317 0.000 . . . . . . . . . . 6531 1 586 . 1 1 50 50 LEU CG C 13 24.332 0.000 . . . . . . . . . . 6531 1 587 . 1 1 50 50 LEU CD1 C 13 21.175 0.000 . . . . . . . . . . 6531 1 588 . 1 1 50 50 LEU N N 15 116.744 0.000 . . . . . . . . . . 6531 1 589 . 1 1 50 50 LEU HD11 H 1 0.743 0.000 . . . . . . . . . . 6531 1 590 . 1 1 50 50 LEU HD12 H 1 0.743 0.000 . . . . . . . . . . 6531 1 591 . 1 1 50 50 LEU HD13 H 1 0.743 0.000 . . . . . . . . . . 6531 1 592 . 1 1 51 51 LYS H H 1 6.861 0.000 . . . . . . . . . . 6531 1 593 . 1 1 51 51 LYS HA H 1 3.880 0.000 . . . . . . . . . . 6531 1 594 . 1 1 51 51 LYS HB2 H 1 1.894 0.000 . . . . . . . . . . 6531 1 595 . 1 1 51 51 LYS HB3 H 1 1.825 0.000 . . . . . . . . . . 6531 1 596 . 1 1 51 51 LYS HG2 H 1 1.249 0.000 . . . . . . . . . . 6531 1 597 . 1 1 51 51 LYS HG3 H 1 1.306 0.000 . . . . . . . . . . 6531 1 598 . 1 1 51 51 LYS HD2 H 1 1.616 0.000 . . . . . . . . . . 6531 1 599 . 1 1 51 51 LYS HD3 H 1 1.532 0.000 . . . . . . . . . . 6531 1 600 . 1 1 51 51 LYS HE2 H 1 2.894 0.000 . . . . . . . . . . 6531 1 601 . 1 1 51 51 LYS HE3 H 1 2.822 0.000 . . . . . . . . . . 6531 1 602 . 1 1 51 51 LYS C C 13 174.300 0.000 . . . . . . . . . . 6531 1 603 . 1 1 51 51 LYS CA C 13 56.076 0.000 . . . . . . . . . . 6531 1 604 . 1 1 51 51 LYS CB C 13 29.637 0.000 . . . . . . . . . . 6531 1 605 . 1 1 51 51 LYS CG C 13 20.789 0.000 . . . . . . . . . . 6531 1 606 . 1 1 51 51 LYS CD C 13 26.520 0.000 . . . . . . . . . . 6531 1 607 . 1 1 51 51 LYS CE C 13 38.931 0.000 . . . . . . . . . . 6531 1 608 . 1 1 51 51 LYS N N 15 120.367 0.000 . . . . . . . . . . 6531 1 609 . 1 1 52 52 ASP H H 1 8.301 0.000 . . . . . . . . . . 6531 1 610 . 1 1 52 52 ASP HA H 1 4.620 0.000 . . . . . . . . . . 6531 1 611 . 1 1 52 52 ASP HB2 H 1 2.734 0.000 . . . . . . . . . . 6531 1 612 . 1 1 52 52 ASP HB3 H 1 2.374 0.000 . . . . . . . . . . 6531 1 613 . 1 1 52 52 ASP C C 13 173.518 0.000 . . . . . . . . . . 6531 1 614 . 1 1 52 52 ASP CA C 13 51.348 0.000 . . . . . . . . . . 6531 1 615 . 1 1 52 52 ASP CB C 13 37.580 0.000 . . . . . . . . . . 6531 1 616 . 1 1 52 52 ASP CG C 13 177.905 0.000 . . . . . . . . . . 6531 1 617 . 1 1 52 52 ASP N N 15 117.355 0.000 . . . . . . . . . . 6531 1 618 . 1 1 53 53 VAL H H 1 7.215 0.000 . . . . . . . . . . 6531 1 619 . 1 1 53 53 VAL HA H 1 3.783 0.000 . . . . . . . . . . 6531 1 620 . 1 1 53 53 VAL HB H 1 2.001 0.000 . . . . . . . . . . 6531 1 621 . 1 1 53 53 VAL HG11 H 1 0.834 0.000 . . . . . . . . . . 6531 1 622 . 1 1 53 53 VAL HG12 H 1 0.834 0.000 . . . . . . . . . . 6531 1 623 . 1 1 53 53 VAL HG13 H 1 0.834 0.000 . . . . . . . . . . 6531 1 624 . 1 1 53 53 VAL HG21 H 1 0.757 0.000 . . . . . . . . . . 6531 1 625 . 1 1 53 53 VAL HG22 H 1 0.757 0.000 . . . . . . . . . . 6531 1 626 . 1 1 53 53 VAL HG23 H 1 0.757 0.000 . . . . . . . . . . 6531 1 627 . 1 1 53 53 VAL C C 13 172.891 0.000 . . . . . . . . . . 6531 1 628 . 1 1 53 53 VAL CA C 13 60.152 0.000 . . . . . . . . . . 6531 1 629 . 1 1 53 53 VAL CB C 13 29.401 0.000 . . . . . . . . . . 6531 1 630 . 1 1 53 53 VAL CG1 C 13 18.680 0.000 . . . . . . . . . . 6531 1 631 . 1 1 53 53 VAL CG2 C 13 18.113 0.000 . . . . . . . . . . 6531 1 632 . 1 1 53 53 VAL N N 15 118.709 0.000 . . . . . . . . . . 6531 1 633 . 1 1 54 54 GLY H H 1 8.437 0.000 . . . . . . . . . . 6531 1 634 . 1 1 54 54 GLY HA2 H 1 3.880 0.000 . . . . . . . . . . 6531 1 635 . 1 1 54 54 GLY HA3 H 1 3.570 0.000 . . . . . . . . . . 6531 1 636 . 1 1 54 54 GLY C C 13 171.169 0.000 . . . . . . . . . . 6531 1 637 . 1 1 54 54 GLY CA C 13 42.294 0.000 . . . . . . . . . . 6531 1 638 . 1 1 54 54 GLY N N 15 112.038 0.000 . . . . . . . . . . 6531 1 639 . 1 1 55 55 SER H H 1 8.157 0.000 . . . . . . . . . . 6531 1 640 . 1 1 55 55 SER HA H 1 4.466 0.000 . . . . . . . . . . 6531 1 641 . 1 1 55 55 SER HB2 H 1 3.941 0.000 . . . . . . . . . . 6531 1 642 . 1 1 55 55 SER HB3 H 1 3.639 0.000 . . . . . . . . . . 6531 1 643 . 1 1 55 55 SER C C 13 174.927 0.000 . . . . . . . . . . 6531 1 644 . 1 1 55 55 SER CA C 13 54.655 0.000 . . . . . . . . . . 6531 1 645 . 1 1 55 55 SER CB C 13 60.287 0.000 . . . . . . . . . . 6531 1 646 . 1 1 55 55 SER N N 15 115.055 0.000 . . . . . . . . . . 6531 1 647 . 1 1 56 56 LEU H H 1 9.237 0.000 . . . . . . . . . . 6531 1 648 . 1 1 56 56 LEU HA H 1 4.076 0.000 . . . . . . . . . . 6531 1 649 . 1 1 56 56 LEU HB2 H 1 1.819 0.000 . . . . . . . . . . 6531 1 650 . 1 1 56 56 LEU HB3 H 1 1.765 0.000 . . . . . . . . . . 6531 1 651 . 1 1 56 56 LEU HG H 1 1.300 0.000 . . . . . . . . . . 6531 1 652 . 1 1 56 56 LEU HD11 H 1 0.661 0.000 . . . . . . . . . . 6531 1 653 . 1 1 56 56 LEU HD12 H 1 0.661 0.000 . . . . . . . . . . 6531 1 654 . 1 1 56 56 LEU HD13 H 1 0.661 0.000 . . . . . . . . . . 6531 1 655 . 1 1 56 56 LEU HD21 H 1 0.746 0.000 . . . . . . . . . . 6531 1 656 . 1 1 56 56 LEU HD22 H 1 0.746 0.000 . . . . . . . . . . 6531 1 657 . 1 1 56 56 LEU HD23 H 1 0.746 0.000 . . . . . . . . . . 6531 1 658 . 1 1 56 56 LEU C C 13 176.022 0.000 . . . . . . . . . . 6531 1 659 . 1 1 56 56 LEU CA C 13 54.830 0.000 . . . . . . . . . . 6531 1 660 . 1 1 56 56 LEU CB C 13 39.025 0.000 . . . . . . . . . . 6531 1 661 . 1 1 56 56 LEU CG C 13 23.678 0.000 . . . . . . . . . . 6531 1 662 . 1 1 56 56 LEU CD1 C 13 20.619 0.000 . . . . . . . . . . 6531 1 663 . 1 1 56 56 LEU N N 15 130.920 0.000 . . . . . . . . . . 6531 1 664 . 1 1 57 57 ASP H H 1 8.065 0.000 . . . . . . . . . . 6531 1 665 . 1 1 57 57 ASP HA H 1 4.173 0.000 . . . . . . . . . . 6531 1 666 . 1 1 57 57 ASP HB2 H 1 2.335 0.000 . . . . . . . . . . 6531 1 667 . 1 1 57 57 ASP HB3 H 1 2.522 0.000 . . . . . . . . . . 6531 1 668 . 1 1 57 57 ASP C C 13 176.022 0.000 . . . . . . . . . . 6531 1 669 . 1 1 57 57 ASP CA C 13 55.032 0.000 . . . . . . . . . . 6531 1 670 . 1 1 57 57 ASP CB C 13 38.247 0.000 . . . . . . . . . . 6531 1 671 . 1 1 57 57 ASP N N 15 119.553 0.000 . . . . . . . . . . 6531 1 672 . 1 1 58 58 GLU H H 1 7.695 0.000 . . . . . . . . . . 6531 1 673 . 1 1 58 58 GLU HA H 1 3.855 0.000 . . . . . . . . . . 6531 1 674 . 1 1 58 58 GLU HB2 H 1 2.030 0.000 . . . . . . . . . . 6531 1 675 . 1 1 58 58 GLU HB3 H 1 1.940 0.000 . . . . . . . . . . 6531 1 676 . 1 1 58 58 GLU HG2 H 1 2.279 0.000 . . . . . . . . . . 6531 1 677 . 1 1 58 58 GLU HG3 H 1 2.232 0.000 . . . . . . . . . . 6531 1 678 . 1 1 58 58 GLU C C 13 176.336 0.000 . . . . . . . . . . 6531 1 679 . 1 1 58 58 GLU CA C 13 55.756 0.000 . . . . . . . . . . 6531 1 680 . 1 1 58 58 GLU CB C 13 26.344 0.000 . . . . . . . . . . 6531 1 681 . 1 1 58 58 GLU CG C 13 32.581 0.000 . . . . . . . . . . 6531 1 682 . 1 1 58 58 GLU CD C 13 180.340 0.000 . . . . . . . . . . 6531 1 683 . 1 1 58 58 GLU N N 15 119.208 0.000 . . . . . . . . . . 6531 1 684 . 1 1 59 59 LYS H H 1 7.834 0.000 . . . . . . . . . . 6531 1 685 . 1 1 59 59 LYS HA H 1 4.125 0.000 . . . . . . . . . . 6531 1 686 . 1 1 59 59 LYS HB2 H 1 1.784 0.000 . . . . . . . . . . 6531 1 687 . 1 1 59 59 LYS HB3 H 1 1.784 0.000 . . . . . . . . . . 6531 1 688 . 1 1 59 59 LYS HG2 H 1 1.307 0.000 . . . . . . . . . . 6531 1 689 . 1 1 59 59 LYS HG3 H 1 1.307 0.000 . . . . . . . . . . 6531 1 690 . 1 1 59 59 LYS HD2 H 1 1.258 0.000 . . . . . . . . . . 6531 1 691 . 1 1 59 59 LYS HD3 H 1 1.329 0.000 . . . . . . . . . . 6531 1 692 . 1 1 59 59 LYS HE2 H 1 2.931 0.000 . . . . . . . . . . 6531 1 693 . 1 1 59 59 LYS HE3 H 1 2.873 0.000 . . . . . . . . . . 6531 1 694 . 1 1 59 59 LYS C C 13 175.553 0.000 . . . . . . . . . . 6531 1 695 . 1 1 59 59 LYS CA C 13 54.672 0.000 . . . . . . . . . . 6531 1 696 . 1 1 59 59 LYS CB C 13 28.774 0.000 . . . . . . . . . . 6531 1 697 . 1 1 59 59 LYS CG C 13 21.394 0.000 . . . . . . . . . . 6531 1 698 . 1 1 59 59 LYS CD C 13 25.022 0.000 . . . . . . . . . . 6531 1 699 . 1 1 59 59 LYS CE C 13 39.202 0.000 . . . . . . . . . . 6531 1 700 . 1 1 59 59 LYS N N 15 121.000 0.000 . . . . . . . . . . 6531 1 701 . 1 1 60 60 MET H H 1 8.216 0.000 . . . . . . . . . . 6531 1 702 . 1 1 60 60 MET HA H 1 3.197 0.000 . . . . . . . . . . 6531 1 703 . 1 1 60 60 MET HB2 H 1 2.180 0.000 . . . . . . . . . . 6531 1 704 . 1 1 60 60 MET HB3 H 1 2.291 0.000 . . . . . . . . . . 6531 1 705 . 1 1 60 60 MET HG2 H 1 2.448 0.000 . . . . . . . . . . 6531 1 706 . 1 1 60 60 MET HG3 H 1 2.495 0.000 . . . . . . . . . . 6531 1 707 . 1 1 60 60 MET C C 13 174.144 0.000 . . . . . . . . . . 6531 1 708 . 1 1 60 60 MET CA C 13 56.451 0.000 . . . . . . . . . . 6531 1 709 . 1 1 60 60 MET CB C 13 28.292 0.000 . . . . . . . . . . 6531 1 710 . 1 1 60 60 MET CG C 13 29.255 0.000 . . . . . . . . . . 6531 1 711 . 1 1 60 60 MET CE C 13 14.742 0.000 . . . . . . . . . . 6531 1 712 . 1 1 60 60 MET N N 15 119.277 0.000 . . . . . . . . . . 6531 1 713 . 1 1 61 61 LYS H H 1 7.241 0.000 . . . . . . . . . . 6531 1 714 . 1 1 61 61 LYS HA H 1 3.929 0.000 . . . . . . . . . . 6531 1 715 . 1 1 61 61 LYS HB2 H 1 1.774 0.000 . . . . . . . . . . 6531 1 716 . 1 1 61 61 LYS HB3 H 1 1.774 0.000 . . . . . . . . . . 6531 1 717 . 1 1 61 61 LYS HG2 H 1 1.527 0.000 . . . . . . . . . . 6531 1 718 . 1 1 61 61 LYS HG3 H 1 1.527 0.000 . . . . . . . . . . 6531 1 719 . 1 1 61 61 LYS HD2 H 1 1.580 0.000 . . . . . . . . . . 6531 1 720 . 1 1 61 61 LYS HD3 H 1 1.536 0.000 . . . . . . . . . . 6531 1 721 . 1 1 61 61 LYS HE2 H 1 2.741 0.000 . . . . . . . . . . 6531 1 722 . 1 1 61 61 LYS HE3 H 1 2.811 0.000 . . . . . . . . . . 6531 1 723 . 1 1 61 61 LYS C C 13 176.336 0.000 . . . . . . . . . . 6531 1 724 . 1 1 61 61 LYS CA C 13 56.975 0.000 . . . . . . . . . . 6531 1 725 . 1 1 61 61 LYS CB C 13 29.481 0.000 . . . . . . . . . . 6531 1 726 . 1 1 61 61 LYS CG C 13 22.301 0.000 . . . . . . . . . . 6531 1 727 . 1 1 61 61 LYS CD C 13 26.383 0.000 . . . . . . . . . . 6531 1 728 . 1 1 61 61 LYS CE C 13 38.779 0.000 . . . . . . . . . . 6531 1 729 . 1 1 61 61 LYS N N 15 116.197 0.000 . . . . . . . . . . 6531 1 730 . 1 1 62 62 SER H H 1 7.699 0.000 . . . . . . . . . . 6531 1 731 . 1 1 62 62 SER HA H 1 4.050 0.000 . . . . . . . . . . 6531 1 732 . 1 1 62 62 SER HB2 H 1 3.873 0.000 . . . . . . . . . . 6531 1 733 . 1 1 62 62 SER HB3 H 1 3.873 0.000 . . . . . . . . . . 6531 1 734 . 1 1 62 62 SER C C 13 173.205 0.000 . . . . . . . . . . 6531 1 735 . 1 1 62 62 SER CA C 13 57.820 0.000 . . . . . . . . . . 6531 1 736 . 1 1 62 62 SER CB C 13 60.484 0.000 . . . . . . . . . . 6531 1 737 . 1 1 62 62 SER N N 15 112.831 0.000 . . . . . . . . . . 6531 1 738 . 1 1 63 63 LEU H H 1 7.387 0.000 . . . . . . . . . . 6531 1 739 . 1 1 63 63 LEU HA H 1 4.144 0.000 . . . . . . . . . . 6531 1 740 . 1 1 63 63 LEU HB2 H 1 1.679 0.000 . . . . . . . . . . 6531 1 741 . 1 1 63 63 LEU HB3 H 1 1.524 0.000 . . . . . . . . . . 6531 1 742 . 1 1 63 63 LEU HD11 H 1 0.695 0.000 . . . . . . . . . . 6531 1 743 . 1 1 63 63 LEU HD12 H 1 0.695 0.000 . . . . . . . . . . 6531 1 744 . 1 1 63 63 LEU HD13 H 1 0.695 0.000 . . . . . . . . . . 6531 1 745 . 1 1 63 63 LEU HD21 H 1 0.625 0.000 . . . . . . . . . . 6531 1 746 . 1 1 63 63 LEU HD22 H 1 0.625 0.000 . . . . . . . . . . 6531 1 747 . 1 1 63 63 LEU HD23 H 1 0.625 0.000 . . . . . . . . . . 6531 1 748 . 1 1 63 63 LEU C C 13 174.300 0.000 . . . . . . . . . . 6531 1 749 . 1 1 63 63 LEU CA C 13 52.411 0.000 . . . . . . . . . . 6531 1 750 . 1 1 63 63 LEU CB C 13 41.541 0.000 . . . . . . . . . . 6531 1 751 . 1 1 63 63 LEU CG C 13 25.801 0.000 . . . . . . . . . . 6531 1 752 . 1 1 63 63 LEU CD1 C 13 23.506 0.000 . . . . . . . . . . 6531 1 753 . 1 1 63 63 LEU CD2 C 13 19.564 0.000 . . . . . . . . . . 6531 1 754 . 1 1 63 63 LEU N N 15 119.905 0.000 . . . . . . . . . . 6531 1 755 . 1 1 64 64 ASP H H 1 7.540 0.000 . . . . . . . . . . 6531 1 756 . 1 1 64 64 ASP HA H 1 4.564 0.000 . . . . . . . . . . 6531 1 757 . 1 1 64 64 ASP HB2 H 1 2.845 0.000 . . . . . . . . . . 6531 1 758 . 1 1 64 64 ASP HB3 H 1 2.753 0.000 . . . . . . . . . . 6531 1 759 . 1 1 64 64 ASP C C 13 174.770 0.000 . . . . . . . . . . 6531 1 760 . 1 1 64 64 ASP CA C 13 49.704 0.000 . . . . . . . . . . 6531 1 761 . 1 1 64 64 ASP CB C 13 35.937 0.000 . . . . . . . . . . 6531 1 762 . 1 1 64 64 ASP CG C 13 176.468 0.000 . . . . . . . . . . 6531 1 763 . 1 1 64 64 ASP N N 15 120.111 0.000 . . . . . . . . . . 6531 1 764 . 1 1 65 65 VAL H H 1 7.882 0.000 . . . . . . . . . . 6531 1 765 . 1 1 65 65 VAL HA H 1 3.783 0.000 . . . . . . . . . . 6531 1 766 . 1 1 65 65 VAL HB H 1 2.117 0.000 . . . . . . . . . . 6531 1 767 . 1 1 65 65 VAL HG11 H 1 0.981 0.000 . . . . . . . . . . 6531 1 768 . 1 1 65 65 VAL HG12 H 1 0.981 0.000 . . . . . . . . . . 6531 1 769 . 1 1 65 65 VAL HG13 H 1 0.981 0.000 . . . . . . . . . . 6531 1 770 . 1 1 65 65 VAL HG21 H 1 0.920 0.000 . . . . . . . . . . 6531 1 771 . 1 1 65 65 VAL HG22 H 1 0.920 0.000 . . . . . . . . . . 6531 1 772 . 1 1 65 65 VAL HG23 H 1 0.920 0.000 . . . . . . . . . . 6531 1 773 . 1 1 65 65 VAL C C 13 174.464 0.000 . . . . . . . . . . 6531 1 774 . 1 1 65 65 VAL CA C 13 62.295 0.000 . . . . . . . . . . 6531 1 775 . 1 1 65 65 VAL CB C 13 28.833 0.000 . . . . . . . . . . 6531 1 776 . 1 1 65 65 VAL CG1 C 13 18.039 0.000 . . . . . . . . . . 6531 1 777 . 1 1 65 65 VAL CG2 C 13 17.779 0.000 . . . . . . . . . . 6531 1 778 . 1 1 65 65 VAL N N 15 122.946 0.000 . . . . . . . . . . 6531 1 779 . 1 1 66 66 ASN H H 1 7.782 0.000 . . . . . . . . . . 6531 1 780 . 1 1 66 66 ASN HA H 1 4.759 0.000 . . . . . . . . . . 6531 1 781 . 1 1 66 66 ASN HB2 H 1 3.165 0.000 . . . . . . . . . . 6531 1 782 . 1 1 66 66 ASN HB3 H 1 3.165 0.000 . . . . . . . . . . 6531 1 783 . 1 1 66 66 ASN HD21 H 1 7.974 0.000 . . . . . . . . . . 6531 1 784 . 1 1 66 66 ASN HD22 H 1 6.521 0.000 . . . . . . . . . . 6531 1 785 . 1 1 66 66 ASN C C 13 171.482 0.000 . . . . . . . . . . 6531 1 786 . 1 1 66 66 ASN CA C 13 49.027 0.000 . . . . . . . . . . 6531 1 787 . 1 1 66 66 ASN CB C 13 34.494 0.000 . . . . . . . . . . 6531 1 788 . 1 1 66 66 ASN CG C 13 175.240 0.000 . . . . . . . . . . 6531 1 789 . 1 1 66 66 ASN N N 15 114.814 0.000 . . . . . . . . . . 6531 1 790 . 1 1 66 66 ASN ND2 N 15 113.289 0.000 . . . . . . . . . . 6531 1 791 . 1 1 67 67 GLN H H 1 7.735 0.000 . . . . . . . . . . 6531 1 792 . 1 1 67 67 GLN HA H 1 3.832 0.000 . . . . . . . . . . 6531 1 793 . 1 1 67 67 GLN HB2 H 1 2.125 0.000 . . . . . . . . . . 6531 1 794 . 1 1 67 67 GLN HB3 H 1 2.033 0.000 . . . . . . . . . . 6531 1 795 . 1 1 67 67 GLN HG2 H 1 2.225 0.000 . . . . . . . . . . 6531 1 796 . 1 1 67 67 GLN HG3 H 1 2.143 0.000 . . . . . . . . . . 6531 1 797 . 1 1 67 67 GLN HE21 H 1 7.574 0.000 . . . . . . . . . . 6531 1 798 . 1 1 67 67 GLN HE22 H 1 6.529 0.000 . . . . . . . . . . 6531 1 799 . 1 1 67 67 GLN C C 13 172.422 0.000 . . . . . . . . . . 6531 1 800 . 1 1 67 67 GLN CA C 13 54.535 0.000 . . . . . . . . . . 6531 1 801 . 1 1 67 67 GLN CB C 13 23.667 0.000 . . . . . . . . . . 6531 1 802 . 1 1 67 67 GLN CG C 13 31.662 0.000 . . . . . . . . . . 6531 1 803 . 1 1 67 67 GLN CD C 13 178.371 0.000 . . . . . . . . . . 6531 1 804 . 1 1 67 67 GLN N N 15 114.695 0.000 . . . . . . . . . . 6531 1 805 . 1 1 67 67 GLN NE2 N 15 112.664 0.000 . . . . . . . . . . 6531 1 806 . 1 1 68 68 ASP H H 1 8.223 0.000 . . . . . . . . . . 6531 1 807 . 1 1 68 68 ASP HA H 1 4.710 0.000 . . . . . . . . . . 6531 1 808 . 1 1 68 68 ASP HB2 H 1 3.024 0.000 . . . . . . . . . . 6531 1 809 . 1 1 68 68 ASP HB3 H 1 3.024 0.000 . . . . . . . . . . 6531 1 810 . 1 1 68 68 ASP C C 13 174.385 0.000 . . . . . . . . . . 6531 1 811 . 1 1 68 68 ASP CA C 13 50.261 0.000 . . . . . . . . . . 6531 1 812 . 1 1 68 68 ASP CB C 13 37.771 0.000 . . . . . . . . . . 6531 1 813 . 1 1 68 68 ASP N N 15 118.165 0.000 . . . . . . . . . . 6531 1 814 . 1 1 69 69 SER H H 1 10.224 0.000 . . . . . . . . . . 6531 1 815 . 1 1 69 69 SER HA H 1 3.588 0.000 . . . . . . . . . . 6531 1 816 . 1 1 69 69 SER HB2 H 1 3.889 0.000 . . . . . . . . . . 6531 1 817 . 1 1 69 69 SER HB3 H 1 4.165 0.000 . . . . . . . . . . 6531 1 818 . 1 1 69 69 SER C C 13 168.978 0.000 . . . . . . . . . . 6531 1 819 . 1 1 69 69 SER CA C 13 57.828 0.000 . . . . . . . . . . 6531 1 820 . 1 1 69 69 SER CB C 13 59.196 0.000 . . . . . . . . . . 6531 1 821 . 1 1 69 69 SER N N 15 114.926 0.000 . . . . . . . . . . 6531 1 822 . 1 1 70 70 GLU H H 1 7.551 0.000 . . . . . . . . . . 6531 1 823 . 1 1 70 70 GLU HA H 1 4.857 0.000 . . . . . . . . . . 6531 1 824 . 1 1 70 70 GLU HB2 H 1 1.958 0.000 . . . . . . . . . . 6531 1 825 . 1 1 70 70 GLU HB3 H 1 1.884 0.000 . . . . . . . . . . 6531 1 826 . 1 1 70 70 GLU HG2 H 1 2.233 0.000 . . . . . . . . . . 6531 1 827 . 1 1 70 70 GLU HG3 H 1 2.154 0.000 . . . . . . . . . . 6531 1 828 . 1 1 70 70 GLU C C 13 173.205 0.000 . . . . . . . . . . 6531 1 829 . 1 1 70 70 GLU CA C 13 50.991 0.000 . . . . . . . . . . 6531 1 830 . 1 1 70 70 GLU CB C 13 31.025 0.000 . . . . . . . . . . 6531 1 831 . 1 1 70 70 GLU CG C 13 32.098 0.000 . . . . . . . . . . 6531 1 832 . 1 1 70 70 GLU CD C 13 180.955 0.000 . . . . . . . . . . 6531 1 833 . 1 1 70 70 GLU N N 15 115.704 0.000 . . . . . . . . . . 6531 1 834 . 1 1 71 71 LEU H H 1 9.894 0.000 . . . . . . . . . . 6531 1 835 . 1 1 71 71 LEU HA H 1 5.764 0.000 . . . . . . . . . . 6531 1 836 . 1 1 71 71 LEU HB2 H 1 1.631 0.000 . . . . . . . . . . 6531 1 837 . 1 1 71 71 LEU HB3 H 1 1.532 0.000 . . . . . . . . . . 6531 1 838 . 1 1 71 71 LEU HG H 1 0.896 0.000 . . . . . . . . . . 6531 1 839 . 1 1 71 71 LEU HD11 H 1 0.532 0.000 . . . . . . . . . . 6531 1 840 . 1 1 71 71 LEU HD12 H 1 0.532 0.000 . . . . . . . . . . 6531 1 841 . 1 1 71 71 LEU HD13 H 1 0.532 0.000 . . . . . . . . . . 6531 1 842 . 1 1 71 71 LEU HD21 H 1 0.370 0.000 . . . . . . . . . . 6531 1 843 . 1 1 71 71 LEU HD22 H 1 0.370 0.000 . . . . . . . . . . 6531 1 844 . 1 1 71 71 LEU HD23 H 1 0.370 0.000 . . . . . . . . . . 6531 1 845 . 1 1 71 71 LEU C C 13 175.258 0.000 . . . . . . . . . . 6531 1 846 . 1 1 71 71 LEU CA C 13 50.200 0.000 . . . . . . . . . . 6531 1 847 . 1 1 71 71 LEU CB C 13 39.720 0.000 . . . . . . . . . . 6531 1 848 . 1 1 71 71 LEU CG C 13 23.689 0.000 . . . . . . . . . . 6531 1 849 . 1 1 71 71 LEU CD1 C 13 19.274 0.000 . . . . . . . . . . 6531 1 850 . 1 1 71 71 LEU N N 15 122.660 0.000 . . . . . . . . . . 6531 1 851 . 1 1 72 72 LYS H H 1 8.385 0.000 . . . . . . . . . . 6531 1 852 . 1 1 72 72 LYS HA H 1 4.483 0.000 . . . . . . . . . . 6531 1 853 . 1 1 72 72 LYS HB2 H 1 1.703 0.000 . . . . . . . . . . 6531 1 854 . 1 1 72 72 LYS HB3 H 1 1.604 0.000 . . . . . . . . . . 6531 1 855 . 1 1 72 72 LYS HG2 H 1 1.323 0.000 . . . . . . . . . . 6531 1 856 . 1 1 72 72 LYS HG3 H 1 1.247 0.000 . . . . . . . . . . 6531 1 857 . 1 1 72 72 LYS HD2 H 1 1.578 0.000 . . . . . . . . . . 6531 1 858 . 1 1 72 72 LYS HD3 H 1 1.578 0.000 . . . . . . . . . . 6531 1 859 . 1 1 72 72 LYS HE2 H 1 2.819 0.000 . . . . . . . . . . 6531 1 860 . 1 1 72 72 LYS HE3 H 1 2.819 0.000 . . . . . . . . . . 6531 1 861 . 1 1 72 72 LYS C C 13 174.770 0.000 . . . . . . . . . . 6531 1 862 . 1 1 72 72 LYS CA C 13 53.662 0.000 . . . . . . . . . . 6531 1 863 . 1 1 72 72 LYS CB C 13 30.935 0.000 . . . . . . . . . . 6531 1 864 . 1 1 72 72 LYS CG C 13 21.712 0.000 . . . . . . . . . . 6531 1 865 . 1 1 72 72 LYS CD C 13 26.319 0.000 . . . . . . . . . . 6531 1 866 . 1 1 72 72 LYS CE C 13 39.133 0.000 . . . . . . . . . . 6531 1 867 . 1 1 72 72 LYS N N 15 122.980 0.000 . . . . . . . . . . 6531 1 868 . 1 1 73 73 PHE H H 1 9.617 0.000 . . . . . . . . . . 6531 1 869 . 1 1 73 73 PHE HA H 1 4.786 0.000 . . . . . . . . . . 6531 1 870 . 1 1 73 73 PHE HB2 H 1 2.722 0.000 . . . . . . . . . . 6531 1 871 . 1 1 73 73 PHE HB3 H 1 2.837 0.000 . . . . . . . . . . 6531 1 872 . 1 1 73 73 PHE C C 13 173.674 0.000 . . . . . . . . . . 6531 1 873 . 1 1 73 73 PHE CA C 13 61.119 0.000 . . . . . . . . . . 6531 1 874 . 1 1 73 73 PHE CB C 13 35.548 0.000 . . . . . . . . . . 6531 1 875 . 1 1 73 73 PHE N N 15 123.320 0.000 . . . . . . . . . . 6531 1 876 . 1 1 74 74 ASN H H 1 8.912 0.000 . . . . . . . . . . 6531 1 877 . 1 1 74 74 ASN HA H 1 4.309 0.000 . . . . . . . . . . 6531 1 878 . 1 1 74 74 ASN HB2 H 1 2.751 0.000 . . . . . . . . . . 6531 1 879 . 1 1 74 74 ASN HB3 H 1 2.839 0.000 . . . . . . . . . . 6531 1 880 . 1 1 74 74 ASN HD21 H 1 7.748 0.000 . . . . . . . . . . 6531 1 881 . 1 1 74 74 ASN HD22 H 1 6.922 0.000 . . . . . . . . . . 6531 1 882 . 1 1 74 74 ASN C C 13 174.927 0.000 . . . . . . . . . . 6531 1 883 . 1 1 74 74 ASN CA C 13 54.224 0.000 . . . . . . . . . . 6531 1 884 . 1 1 74 74 ASN CB C 13 34.133 0.000 . . . . . . . . . . 6531 1 885 . 1 1 74 74 ASN CG C 13 173.987 0.000 . . . . . . . . . . 6531 1 886 . 1 1 74 74 ASN N N 15 114.404 0.000 . . . . . . . . . . 6531 1 887 . 1 1 74 74 ASN ND2 N 15 113.703 0.000 . . . . . . . . . . 6531 1 888 . 1 1 75 75 GLU H H 1 7.185 0.000 . . . . . . . . . . 6531 1 889 . 1 1 75 75 GLU HA H 1 4.271 0.000 . . . . . . . . . . 6531 1 890 . 1 1 75 75 GLU HB2 H 1 2.197 0.000 . . . . . . . . . . 6531 1 891 . 1 1 75 75 GLU HB3 H 1 2.197 0.000 . . . . . . . . . . 6531 1 892 . 1 1 75 75 GLU HG2 H 1 2.421 0.000 . . . . . . . . . . 6531 1 893 . 1 1 75 75 GLU HG3 H 1 2.421 0.000 . . . . . . . . . . 6531 1 894 . 1 1 75 75 GLU C C 13 176.607 0.000 . . . . . . . . . . 6531 1 895 . 1 1 75 75 GLU CA C 13 55.140 0.000 . . . . . . . . . . 6531 1 896 . 1 1 75 75 GLU CB C 13 26.283 0.000 . . . . . . . . . . 6531 1 897 . 1 1 75 75 GLU CG C 13 33.942 0.000 . . . . . . . . . . 6531 1 898 . 1 1 75 75 GLU CD C 13 181.488 0.000 . . . . . . . . . . 6531 1 899 . 1 1 75 75 GLU N N 15 121.546 0.000 . . . . . . . . . . 6531 1 900 . 1 1 76 76 TYR H H 1 7.757 0.000 . . . . . . . . . . 6531 1 901 . 1 1 76 76 TYR HA H 1 4.031 0.000 . . . . . . . . . . 6531 1 902 . 1 1 76 76 TYR HB2 H 1 2.742 0.000 . . . . . . . . . . 6531 1 903 . 1 1 76 76 TYR HB3 H 1 2.742 0.000 . . . . . . . . . . 6531 1 904 . 1 1 76 76 TYR C C 13 173.674 0.000 . . . . . . . . . . 6531 1 905 . 1 1 76 76 TYR CA C 13 57.982 0.000 . . . . . . . . . . 6531 1 906 . 1 1 76 76 TYR CB C 13 36.337 0.000 . . . . . . . . . . 6531 1 907 . 1 1 76 76 TYR N N 15 121.184 0.000 . . . . . . . . . . 6531 1 908 . 1 1 77 77 TRP H H 1 9.190 0.000 . . . . . . . . . . 6531 1 909 . 1 1 77 77 TRP HA H 1 3.734 0.000 . . . . . . . . . . 6531 1 910 . 1 1 77 77 TRP HB2 H 1 2.750 0.000 . . . . . . . . . . 6531 1 911 . 1 1 77 77 TRP HB3 H 1 3.009 0.000 . . . . . . . . . . 6531 1 912 . 1 1 77 77 TRP HD1 H 1 7.148 0.000 . . . . . . . . . . 6531 1 913 . 1 1 77 77 TRP HE1 H 1 10.190 0.000 . . . . . . . . . . 6531 1 914 . 1 1 77 77 TRP HE3 H 1 6.057 0.000 . . . . . . . . . . 6531 1 915 . 1 1 77 77 TRP HZ2 H 1 5.896 0.000 . . . . . . . . . . 6531 1 916 . 1 1 77 77 TRP HZ3 H 1 6.783 0.000 . . . . . . . . . . 6531 1 917 . 1 1 77 77 TRP HH2 H 1 6.333 0.000 . . . . . . . . . . 6531 1 918 . 1 1 77 77 TRP C C 13 175.709 0.000 . . . . . . . . . . 6531 1 919 . 1 1 77 77 TRP CA C 13 56.873 0.000 . . . . . . . . . . 6531 1 920 . 1 1 77 77 TRP CB C 13 25.860 0.000 . . . . . . . . . . 6531 1 921 . 1 1 77 77 TRP N N 15 120.371 0.000 . . . . . . . . . . 6531 1 922 . 1 1 77 77 TRP NE1 N 15 129.478 0.000 . . . . . . . . . . 6531 1 923 . 1 1 78 78 ARG H H 1 7.179 0.000 . . . . . . . . . . 6531 1 924 . 1 1 78 78 ARG HA H 1 3.880 0.000 . . . . . . . . . . 6531 1 925 . 1 1 78 78 ARG HB2 H 1 1.920 0.000 . . . . . . . . . . 6531 1 926 . 1 1 78 78 ARG HB3 H 1 2.024 0.000 . . . . . . . . . . 6531 1 927 . 1 1 78 78 ARG HG2 H 1 1.479 0.000 . . . . . . . . . . 6531 1 928 . 1 1 78 78 ARG HG3 H 1 1.479 0.000 . . . . . . . . . . 6531 1 929 . 1 1 78 78 ARG HD2 H 1 3.243 0.000 . . . . . . . . . . 6531 1 930 . 1 1 78 78 ARG HD3 H 1 3.243 0.000 . . . . . . . . . . 6531 1 931 . 1 1 78 78 ARG C C 13 176.336 0.000 . . . . . . . . . . 6531 1 932 . 1 1 78 78 ARG CA C 13 56.817 0.000 . . . . . . . . . . 6531 1 933 . 1 1 78 78 ARG CB C 13 26.391 0.000 . . . . . . . . . . 6531 1 934 . 1 1 78 78 ARG CG C 13 24.569 0.000 . . . . . . . . . . 6531 1 935 . 1 1 78 78 ARG CD C 13 39.989 0.000 . . . . . . . . . . 6531 1 936 . 1 1 78 78 ARG N N 15 118.432 0.000 . . . . . . . . . . 6531 1 937 . 1 1 79 79 LEU H H 1 6.873 0.000 . . . . . . . . . . 6531 1 938 . 1 1 79 79 LEU HA H 1 3.859 0.000 . . . . . . . . . . 6531 1 939 . 1 1 79 79 LEU HB2 H 1 1.714 0.000 . . . . . . . . . . 6531 1 940 . 1 1 79 79 LEU HB3 H 1 1.603 0.000 . . . . . . . . . . 6531 1 941 . 1 1 79 79 LEU HG H 1 1.448 0.000 . . . . . . . . . . 6531 1 942 . 1 1 79 79 LEU HD11 H 1 0.746 0.000 . . . . . . . . . . 6531 1 943 . 1 1 79 79 LEU HD12 H 1 0.746 0.000 . . . . . . . . . . 6531 1 944 . 1 1 79 79 LEU HD13 H 1 0.746 0.000 . . . . . . . . . . 6531 1 945 . 1 1 79 79 LEU HD21 H 1 0.572 0.000 . . . . . . . . . . 6531 1 946 . 1 1 79 79 LEU HD22 H 1 0.572 0.000 . . . . . . . . . . 6531 1 947 . 1 1 79 79 LEU HD23 H 1 0.572 0.000 . . . . . . . . . . 6531 1 948 . 1 1 79 79 LEU C C 13 174.613 0.000 . . . . . . . . . . 6531 1 949 . 1 1 79 79 LEU CA C 13 55.312 0.000 . . . . . . . . . . 6531 1 950 . 1 1 79 79 LEU CB C 13 37.068 0.000 . . . . . . . . . . 6531 1 951 . 1 1 79 79 LEU CG C 13 23.662 0.000 . . . . . . . . . . 6531 1 952 . 1 1 79 79 LEU CD1 C 13 21.999 0.000 . . . . . . . . . . 6531 1 953 . 1 1 79 79 LEU N N 15 120.448 0.000 . . . . . . . . . . 6531 1 954 . 1 1 80 80 ILE H H 1 7.406 0.000 . . . . . . . . . . 6531 1 955 . 1 1 80 80 ILE HA H 1 3.441 0.000 . . . . . . . . . . 6531 1 956 . 1 1 80 80 ILE HB H 1 1.342 0.000 . . . . . . . . . . 6531 1 957 . 1 1 80 80 ILE HG12 H 1 0.759 0.000 . . . . . . . . . . 6531 1 958 . 1 1 80 80 ILE HG13 H 1 0.759 0.000 . . . . . . . . . . 6531 1 959 . 1 1 80 80 ILE HG21 H 1 0.277 0.000 . . . . . . . . . . 6531 1 960 . 1 1 80 80 ILE HG22 H 1 0.277 0.000 . . . . . . . . . . 6531 1 961 . 1 1 80 80 ILE HG23 H 1 0.277 0.000 . . . . . . . . . . 6531 1 962 . 1 1 80 80 ILE HD11 H 1 0.499 0.000 . . . . . . . . . . 6531 1 963 . 1 1 80 80 ILE HD12 H 1 0.499 0.000 . . . . . . . . . . 6531 1 964 . 1 1 80 80 ILE HD13 H 1 0.499 0.000 . . . . . . . . . . 6531 1 965 . 1 1 80 80 ILE C C 13 175.337 0.000 . . . . . . . . . . 6531 1 966 . 1 1 80 80 ILE CA C 13 59.339 0.000 . . . . . . . . . . 6531 1 967 . 1 1 80 80 ILE CB C 13 30.080 0.000 . . . . . . . . . . 6531 1 968 . 1 1 80 80 ILE CG1 C 13 22.139 0.000 . . . . . . . . . . 6531 1 969 . 1 1 80 80 ILE CG2 C 13 3.448 0.000 . . . . . . . . . . 6531 1 970 . 1 1 80 80 ILE CD1 C 13 13.654 0.000 . . . . . . . . . . 6531 1 971 . 1 1 80 80 ILE N N 15 116.809 0.000 . . . . . . . . . . 6531 1 972 . 1 1 81 81 GLY H H 1 7.786 0.000 . . . . . . . . . . 6531 1 973 . 1 1 81 81 GLY HA2 H 1 3.685 0.000 . . . . . . . . . . 6531 1 974 . 1 1 81 81 GLY HA3 H 1 3.853 0.000 . . . . . . . . . . 6531 1 975 . 1 1 81 81 GLY C C 13 173.518 0.000 . . . . . . . . . . 6531 1 976 . 1 1 81 81 GLY CA C 13 44.449 0.000 . . . . . . . . . . 6531 1 977 . 1 1 81 81 GLY N N 15 104.777 0.000 . . . . . . . . . . 6531 1 978 . 1 1 82 82 GLU H H 1 7.644 0.000 . . . . . . . . . . 6531 1 979 . 1 1 82 82 GLU HA H 1 3.734 0.000 . . . . . . . . . . 6531 1 980 . 1 1 82 82 GLU HB2 H 1 1.920 0.000 . . . . . . . . . . 6531 1 981 . 1 1 82 82 GLU HB3 H 1 2.056 0.000 . . . . . . . . . . 6531 1 982 . 1 1 82 82 GLU HG2 H 1 2.298 0.000 . . . . . . . . . . 6531 1 983 . 1 1 82 82 GLU HG3 H 1 2.233 0.000 . . . . . . . . . . 6531 1 984 . 1 1 82 82 GLU C C 13 177.000 0.000 . . . . . . . . . . 6531 1 985 . 1 1 82 82 GLU CA C 13 56.624 0.000 . . . . . . . . . . 6531 1 986 . 1 1 82 82 GLU CB C 13 26.279 0.000 . . . . . . . . . . 6531 1 987 . 1 1 82 82 GLU CG C 13 32.884 0.000 . . . . . . . . . . 6531 1 988 . 1 1 82 82 GLU CD C 13 180.141 0.000 . . . . . . . . . . 6531 1 989 . 1 1 82 82 GLU N N 15 123.083 0.000 . . . . . . . . . . 6531 1 990 . 1 1 83 83 LEU H H 1 8.003 0.000 . . . . . . . . . . 6531 1 991 . 1 1 83 83 LEU HA H 1 3.892 0.000 . . . . . . . . . . 6531 1 992 . 1 1 83 83 LEU HB2 H 1 1.130 0.000 . . . . . . . . . . 6531 1 993 . 1 1 83 83 LEU HB3 H 1 1.313 0.000 . . . . . . . . . . 6531 1 994 . 1 1 83 83 LEU HD11 H 1 0.854 0.000 . . . . . . . . . . 6531 1 995 . 1 1 83 83 LEU HD12 H 1 0.854 0.000 . . . . . . . . . . 6531 1 996 . 1 1 83 83 LEU HD13 H 1 0.854 0.000 . . . . . . . . . . 6531 1 997 . 1 1 83 83 LEU HD21 H 1 0.666 0.000 . . . . . . . . . . 6531 1 998 . 1 1 83 83 LEU HD22 H 1 0.666 0.000 . . . . . . . . . . 6531 1 999 . 1 1 83 83 LEU HD23 H 1 0.666 0.000 . . . . . . . . . . 6531 1 1000 . 1 1 83 83 LEU C C 13 176.565 0.000 . . . . . . . . . . 6531 1 1001 . 1 1 83 83 LEU CA C 13 54.381 0.000 . . . . . . . . . . 6531 1 1002 . 1 1 83 83 LEU CB C 13 38.141 0.000 . . . . . . . . . . 6531 1 1003 . 1 1 83 83 LEU CG C 13 26.590 0.000 . . . . . . . . . . 6531 1 1004 . 1 1 83 83 LEU CD1 C 13 23.369 0.000 . . . . . . . . . . 6531 1 1005 . 1 1 83 83 LEU CD2 C 13 21.976 0.000 . . . . . . . . . . 6531 1 1006 . 1 1 83 83 LEU N N 15 119.904 0.000 . . . . . . . . . . 6531 1 1007 . 1 1 84 84 ALA H H 1 8.432 0.000 . . . . . . . . . . 6531 1 1008 . 1 1 84 84 ALA HA H 1 3.490 0.000 . . . . . . . . . . 6531 1 1009 . 1 1 84 84 ALA HB1 H 1 0.581 0.000 . . . . . . . . . . 6531 1 1010 . 1 1 84 84 ALA HB2 H 1 0.581 0.000 . . . . . . . . . . 6531 1 1011 . 1 1 84 84 ALA HB3 H 1 0.581 0.000 . . . . . . . . . . 6531 1 1012 . 1 1 84 84 ALA C C 13 176.179 0.000 . . . . . . . . . . 6531 1 1013 . 1 1 84 84 ALA CA C 13 52.234 0.000 . . . . . . . . . . 6531 1 1014 . 1 1 84 84 ALA CB C 13 14.753 0.000 . . . . . . . . . . 6531 1 1015 . 1 1 84 84 ALA N N 15 121.384 0.000 . . . . . . . . . . 6531 1 1016 . 1 1 85 85 LYS H H 1 7.397 0.000 . . . . . . . . . . 6531 1 1017 . 1 1 85 85 LYS HA H 1 3.463 0.000 . . . . . . . . . . 6531 1 1018 . 1 1 85 85 LYS HB2 H 1 1.662 0.000 . . . . . . . . . . 6531 1 1019 . 1 1 85 85 LYS HB3 H 1 1.662 0.000 . . . . . . . . . . 6531 1 1020 . 1 1 85 85 LYS HG2 H 1 1.512 0.000 . . . . . . . . . . 6531 1 1021 . 1 1 85 85 LYS HG3 H 1 1.320 0.000 . . . . . . . . . . 6531 1 1022 . 1 1 85 85 LYS HD2 H 1 1.576 0.000 . . . . . . . . . . 6531 1 1023 . 1 1 85 85 LYS HD3 H 1 1.576 0.000 . . . . . . . . . . 6531 1 1024 . 1 1 85 85 LYS HE2 H 1 2.820 0.000 . . . . . . . . . . 6531 1 1025 . 1 1 85 85 LYS HE3 H 1 2.748 0.000 . . . . . . . . . . 6531 1 1026 . 1 1 85 85 LYS C C 13 175.709 0.000 . . . . . . . . . . 6531 1 1027 . 1 1 85 85 LYS CA C 13 57.128 0.000 . . . . . . . . . . 6531 1 1028 . 1 1 85 85 LYS CB C 13 29.393 0.000 . . . . . . . . . . 6531 1 1029 . 1 1 85 85 LYS CG C 13 22.301 0.000 . . . . . . . . . . 6531 1 1030 . 1 1 85 85 LYS CD C 13 26.685 0.000 . . . . . . . . . . 6531 1 1031 . 1 1 85 85 LYS CE C 13 39.088 0.000 . . . . . . . . . . 6531 1 1032 . 1 1 85 85 LYS N N 15 116.657 0.000 . . . . . . . . . . 6531 1 1033 . 1 1 86 86 GLU H H 1 7.353 0.000 . . . . . . . . . . 6531 1 1034 . 1 1 86 86 GLU HA H 1 3.880 0.000 . . . . . . . . . . 6531 1 1035 . 1 1 86 86 GLU HB2 H 1 2.043 0.000 . . . . . . . . . . 6531 1 1036 . 1 1 86 86 GLU HB3 H 1 1.965 0.000 . . . . . . . . . . 6531 1 1037 . 1 1 86 86 GLU HG2 H 1 2.295 0.000 . . . . . . . . . . 6531 1 1038 . 1 1 86 86 GLU HG3 H 1 2.231 0.000 . . . . . . . . . . 6531 1 1039 . 1 1 86 86 GLU C C 13 173.651 0.000 . . . . . . . . . . 6531 1 1040 . 1 1 86 86 GLU CA C 13 56.186 0.000 . . . . . . . . . . 6531 1 1041 . 1 1 86 86 GLU CB C 13 25.923 0.000 . . . . . . . . . . 6531 1 1042 . 1 1 86 86 GLU CG C 13 33.095 0.000 . . . . . . . . . . 6531 1 1043 . 1 1 86 86 GLU CD C 13 178.811 0.000 . . . . . . . . . . 6531 1 1044 . 1 1 86 86 GLU N N 15 119.001 0.000 . . . . . . . . . . 6531 1 1045 . 1 1 87 87 ILE H H 1 7.749 0.000 . . . . . . . . . . 6531 1 1046 . 1 1 87 87 ILE HA H 1 3.997 0.000 . . . . . . . . . . 6531 1 1047 . 1 1 87 87 ILE HB H 1 1.717 0.000 . . . . . . . . . . 6531 1 1048 . 1 1 87 87 ILE HG12 H 1 1.390 0.000 . . . . . . . . . . 6531 1 1049 . 1 1 87 87 ILE HG13 H 1 1.390 0.000 . . . . . . . . . . 6531 1 1050 . 1 1 87 87 ILE HG21 H 1 0.789 0.000 . . . . . . . . . . 6531 1 1051 . 1 1 87 87 ILE HG22 H 1 0.789 0.000 . . . . . . . . . . 6531 1 1052 . 1 1 87 87 ILE HG23 H 1 0.789 0.000 . . . . . . . . . . 6531 1 1053 . 1 1 87 87 ILE HD11 H 1 0.753 0.000 . . . . . . . . . . 6531 1 1054 . 1 1 87 87 ILE HD12 H 1 0.753 0.000 . . . . . . . . . . 6531 1 1055 . 1 1 87 87 ILE HD13 H 1 0.753 0.000 . . . . . . . . . . 6531 1 1056 . 1 1 87 87 ILE C C 13 172.380 0.000 . . . . . . . . . . 6531 1 1057 . 1 1 87 87 ILE CA C 13 58.856 0.000 . . . . . . . . . . 6531 1 1058 . 1 1 87 87 ILE CB C 13 35.622 0.000 . . . . . . . . . . 6531 1 1059 . 1 1 87 87 ILE CG1 C 13 24.246 0.000 . . . . . . . . . . 6531 1 1060 . 1 1 87 87 ILE CG2 C 13 14.799 0.000 . . . . . . . . . . 6531 1 1061 . 1 1 87 87 ILE CD1 C 13 10.296 0.000 . . . . . . . . . . 6531 1 1062 . 1 1 87 87 ILE N N 15 120.642 0.000 . . . . . . . . . . 6531 1 1063 . 1 1 88 88 ARG HG2 H 1 1.470 0.000 . . . . . . . . . . 6531 1 1064 . 1 1 88 88 ARG HG3 H 1 1.470 0.000 . . . . . . . . . . 6531 1 1065 . 1 1 88 88 ARG HD2 H 1 3.238 0.000 . . . . . . . . . . 6531 1 1066 . 1 1 88 88 ARG HD3 H 1 3.089 0.000 . . . . . . . . . . 6531 1 1067 . 1 1 88 88 ARG CG C 13 23.502 0.000 . . . . . . . . . . 6531 1 1068 . 1 1 88 88 ARG CD C 13 40.140 0.000 . . . . . . . . . . 6531 1 1069 . 1 1 89 89 LYS H H 1 7.540 0.000 . . . . . . . . . . 6531 1 1070 . 1 1 89 89 LYS HA H 1 3.929 0.000 . . . . . . . . . . 6531 1 1071 . 1 1 89 89 LYS HB2 H 1 1.709 0.000 . . . . . . . . . . 6531 1 1072 . 1 1 89 89 LYS HB3 H 1 1.778 0.000 . . . . . . . . . . 6531 1 1073 . 1 1 89 89 LYS HG2 H 1 1.307 0.000 . . . . . . . . . . 6531 1 1074 . 1 1 89 89 LYS HG3 H 1 1.307 0.000 . . . . . . . . . . 6531 1 1075 . 1 1 89 89 LYS HD2 H 1 1.620 0.000 . . . . . . . . . . 6531 1 1076 . 1 1 89 89 LYS HD3 H 1 1.526 0.000 . . . . . . . . . . 6531 1 1077 . 1 1 89 89 LYS HE2 H 1 2.805 0.000 . . . . . . . . . . 6531 1 1078 . 1 1 89 89 LYS HE3 H 1 2.805 0.000 . . . . . . . . . . 6531 1 1079 . 1 1 89 89 LYS CA C 13 56.427 0.000 . . . . . . . . . . 6531 1 1080 . 1 1 89 89 LYS CB C 13 29.361 0.000 . . . . . . . . . . 6531 1 1081 . 1 1 89 89 LYS CG C 13 22.091 0.000 . . . . . . . . . . 6531 1 1082 . 1 1 89 89 LYS CD C 13 26.307 0.000 . . . . . . . . . . 6531 1 1083 . 1 1 89 89 LYS CE C 13 39.428 0.000 . . . . . . . . . . 6531 1 1084 . 1 1 89 89 LYS N N 15 117.883 0.000 . . . . . . . . . . 6531 1 1085 . 1 1 91 91 LYS HA H 1 3.904 0.000 . . . . . . . . . . 6531 1 1086 . 1 1 91 91 LYS HB2 H 1 1.794 0.000 . . . . . . . . . . 6531 1 1087 . 1 1 91 91 LYS HB3 H 1 1.794 0.000 . . . . . . . . . . 6531 1 1088 . 1 1 91 91 LYS HG2 H 1 1.328 0.000 . . . . . . . . . . 6531 1 1089 . 1 1 91 91 LYS HG3 H 1 1.328 0.000 . . . . . . . . . . 6531 1 1090 . 1 1 91 91 LYS HD2 H 1 1.571 0.000 . . . . . . . . . . 6531 1 1091 . 1 1 91 91 LYS HD3 H 1 1.571 0.000 . . . . . . . . . . 6531 1 1092 . 1 1 91 91 LYS HE2 H 1 2.892 0.000 . . . . . . . . . . 6531 1 1093 . 1 1 91 91 LYS HE3 H 1 2.892 0.000 . . . . . . . . . . 6531 1 1094 . 1 1 91 91 LYS C C 13 169.137 0.000 . . . . . . . . . . 6531 1 1095 . 1 1 91 91 LYS CA C 13 52.806 0.000 . . . . . . . . . . 6531 1 1096 . 1 1 91 91 LYS CB C 13 29.762 0.000 . . . . . . . . . . 6531 1 1097 . 1 1 91 91 LYS CG C 13 21.848 0.000 . . . . . . . . . . 6531 1 1098 . 1 1 91 91 LYS CD C 13 25.022 0.000 . . . . . . . . . . 6531 1 1099 . 1 1 91 91 LYS CE C 13 39.744 0.000 . . . . . . . . . . 6531 1 1100 . 1 1 92 92 ASP H H 1 7.600 0.000 . . . . . . . . . . 6531 1 1101 . 1 1 92 92 ASP HA H 1 4.271 0.000 . . . . . . . . . . 6531 1 1102 . 1 1 92 92 ASP HB2 H 1 2.646 0.000 . . . . . . . . . . 6531 1 1103 . 1 1 92 92 ASP HB3 H 1 2.388 0.000 . . . . . . . . . . 6531 1 1104 . 1 1 92 92 ASP CA C 13 51.932 0.000 . . . . . . . . . . 6531 1 1105 . 1 1 92 92 ASP CB C 13 36.814 0.000 . . . . . . . . . . 6531 1 1106 . 1 1 92 92 ASP N N 15 119.627 0.000 . . . . . . . . . . 6531 1 1107 . 1 1 93 93 LEU H H 1 7.766 0.000 . . . . . . . . . . 6531 1 1108 . 1 1 93 93 LEU HA H 1 4.147 0.000 . . . . . . . . . . 6531 1 1109 . 1 1 93 93 LEU HB2 H 1 1.142 0.000 . . . . . . . . . . 6531 1 1110 . 1 1 93 93 LEU HB3 H 1 1.142 0.000 . . . . . . . . . . 6531 1 1111 . 1 1 93 93 LEU HG H 1 1.399 0.000 . . . . . . . . . . 6531 1 1112 . 1 1 93 93 LEU C C 13 173.380 0.000 . . . . . . . . . . 6531 1 1113 . 1 1 93 93 LEU CA C 13 52.021 0.000 . . . . . . . . . . 6531 1 1114 . 1 1 93 93 LEU CB C 13 38.860 0.000 . . . . . . . . . . 6531 1 1115 . 1 1 93 93 LEU CG C 13 22.925 0.000 . . . . . . . . . . 6531 1 1116 . 1 1 93 93 LEU CD1 C 13 19.977 0.000 . . . . . . . . . . 6531 1 1117 . 1 1 93 93 LEU N N 15 121.573 0.000 . . . . . . . . . . 6531 1 1118 . 1 1 93 93 LEU HD11 H 1 0.632 0.000 . . . . . . . . . . 6531 1 1119 . 1 1 93 93 LEU HD12 H 1 0.632 0.000 . . . . . . . . . . 6531 1 1120 . 1 1 93 93 LEU HD13 H 1 0.632 0.000 . . . . . . . . . . 6531 1 1121 . 1 1 94 94 LYS H H 1 7.665 0.000 . . . . . . . . . . 6531 1 1122 . 1 1 94 94 LYS HA H 1 3.978 0.000 . . . . . . . . . . 6531 1 1123 . 1 1 94 94 LYS HB2 H 1 1.596 0.000 . . . . . . . . . . 6531 1 1124 . 1 1 94 94 LYS HB3 H 1 1.691 0.000 . . . . . . . . . . 6531 1 1125 . 1 1 94 94 LYS HG2 H 1 1.188 0.000 . . . . . . . . . . 6531 1 1126 . 1 1 94 94 LYS HG3 H 1 1.260 0.000 . . . . . . . . . . 6531 1 1127 . 1 1 94 94 LYS HD2 H 1 1.529 0.000 . . . . . . . . . . 6531 1 1128 . 1 1 94 94 LYS HD3 H 1 1.585 0.000 . . . . . . . . . . 6531 1 1129 . 1 1 94 94 LYS HE2 H 1 2.864 0.000 . . . . . . . . . . 6531 1 1130 . 1 1 94 94 LYS HE3 H 1 2.864 0.000 . . . . . . . . . . 6531 1 1131 . 1 1 94 94 LYS C C 13 178.270 0.000 . . . . . . . . . . 6531 1 1132 . 1 1 94 94 LYS CA C 13 55.018 0.000 . . . . . . . . . . 6531 1 1133 . 1 1 94 94 LYS CB C 13 30.572 0.000 . . . . . . . . . . 6531 1 1134 . 1 1 94 94 LYS CG C 13 21.753 0.000 . . . . . . . . . . 6531 1 1135 . 1 1 94 94 LYS CD C 13 26.336 0.000 . . . . . . . . . . 6531 1 1136 . 1 1 94 94 LYS CE C 13 39.075 0.000 . . . . . . . . . . 6531 1 1137 . 1 1 94 94 LYS N N 15 126.456 0.000 . . . . . . . . . . 6531 1 stop_ save_