data_7085 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7085 _Entry.Title ; Assignment of hypothetical protein yst6499 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-04-24 _Entry.Accession_date 2006-04-24 _Entry.Last_release_date 2006-10-20 _Entry.Original_release_date 2006-10-20 _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 Bin Wu . . . 7085 2 Adelina Yee . . . 7085 3 Alexander Lemak . . . 7085 4 Theresa Ramelot . . . 7085 5 Anthony Semesi . . . 7085 6 Michael Kennedy . . . 7085 7 Cheryl Arrowsmith . H. . 7085 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7085 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 405 7085 '15N chemical shifts' 91 7085 '1H chemical shifts' 679 7085 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 . . 2006-10-20 2006-04-24 original author . 7085 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2GRG 'BMRB Entry Tracking System' 7085 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7085 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution structure of hypothetical protein yst6499 from Saccharomyces cerevisiae/ Northeast Structural Genomics Consortium Target YT727/ Ontario Center for Structural Proteomics Target yst6499 ; _Citation.Status published _Citation.Type 'BMRB only' _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Bin Wu . . . 7085 1 2 Adelina Yee . . . 7085 1 3 Alexander Lemak . . . 7085 1 4 Theresa Ramelot . . . 7085 1 5 Anthony Semesi . . . 7085 1 6 Michael Kennedy . . . 7085 1 7 Cheryl Arrowsmith . H. . 7085 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'hypothetical protein yst6499' 7085 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_yst6499 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_yst6499 _Assembly.Entry_ID 7085 _Assembly.ID 1 _Assembly.Name 'hypothetical protein yst6499' _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 monomer 7085 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 yst6499 1 $yst6499 . . . native . . . . . 7085 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'hypothetical protein yst6499' system 7085 1 yst6499 abbreviation 7085 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'hypothetical protein' 7085 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_yst6499 _Entity.Sf_category entity _Entity.Sf_framecode yst6499 _Entity.Entry_ID 7085 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'hypothetical protein yst6499' _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 ; MGSSHHHHHHSSGRENLYFQ GHMKSSIPITEVLPRAVGSL TFDENYNLLDTSGVAKVIEK SPIAEIIRKSNAELGRLGYS VYEDAQYIGHAFKKAGHFIV YFTPKNKNREGVVPPVGITN ; _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 120 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13343.00 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2GRG . "Solution Nmr Structure Of Protein Ynr034w-A From Saccharomyces Cerevisiae. Northeast Structural Genomics Consortium Target Yt72" . . . . . 100.00 120 100.00 100.00 2.07e-81 . . . . 7085 1 2 no DBJ GAA26128 . "K7_Ynr034w-ap [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 81.67 98 100.00 100.00 1.58e-63 . . . . 7085 1 3 no EMBL CAY82229 . "EC1118_1N18_0793p [Saccharomyces cerevisiae EC1118]" . . . . . 81.67 98 100.00 100.00 1.58e-63 . . . . 7085 1 4 no GB AHY77122 . "hypothetical protein H779_YJM993N00365 [Saccharomyces cerevisiae YJM993]" . . . . . 81.67 98 100.00 100.00 1.58e-63 . . . . 7085 1 5 no GB EDN62841 . "conserved protein [Saccharomyces cerevisiae YJM789]" . . . . . 81.67 98 98.98 98.98 1.42e-62 . . . . 7085 1 6 no GB EDV12232 . "conserved hypothetical protein [Saccharomyces cerevisiae RM11-1a]" . . . . . 81.67 98 100.00 100.00 1.58e-63 . . . . 7085 1 7 no GB EEU08283 . "YNR034W-A-like protein [Saccharomyces cerevisiae JAY291]" . . . . . 81.67 98 100.00 100.00 1.58e-63 . . . . 7085 1 8 no GB EIW08126 . "hypothetical protein CENPK1137D_2713 [Saccharomyces cerevisiae CEN.PK113-7D]" . . . . . 81.67 98 100.00 100.00 1.58e-63 . . . . 7085 1 9 no REF NP_061494 . "hypothetical protein YNR034W-A [Saccharomyces cerevisiae S288c]" . . . . . 81.67 98 100.00 100.00 1.58e-63 . . . . 7085 1 10 no SP Q3E841 . "RecName: Full=Uncharacterized protein YNR034W-A [Saccharomyces cerevisiae S288c]" . . . . . 81.67 98 100.00 100.00 1.58e-63 . . . . 7085 1 11 no TPG DAA10576 . "TPA: hypothetical protein YNR034W-A [Saccharomyces cerevisiae S288c]" . . . . . 81.67 98 100.00 100.00 1.58e-63 . . . . 7085 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'hypothetical protein yst6499' common 7085 1 yst6499 abbreviation 7085 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 -21 MET . 7085 1 2 -20 GLY . 7085 1 3 -19 SER . 7085 1 4 -18 SER . 7085 1 5 -17 HIS . 7085 1 6 -16 HIS . 7085 1 7 -15 HIS . 7085 1 8 -14 HIS . 7085 1 9 -13 HIS . 7085 1 10 -12 HIS . 7085 1 11 -11 SER . 7085 1 12 -10 SER . 7085 1 13 -9 GLY . 7085 1 14 -8 ARG . 7085 1 15 -7 GLU . 7085 1 16 -6 ASN . 7085 1 17 -5 LEU . 7085 1 18 -4 TYR . 7085 1 19 -3 PHE . 7085 1 20 -2 GLN . 7085 1 21 -1 GLY . 7085 1 22 0 HIS . 7085 1 23 1 MET . 7085 1 24 2 LYS . 7085 1 25 3 SER . 7085 1 26 4 SER . 7085 1 27 5 ILE . 7085 1 28 6 PRO . 7085 1 29 7 ILE . 7085 1 30 8 THR . 7085 1 31 9 GLU . 7085 1 32 10 VAL . 7085 1 33 11 LEU . 7085 1 34 12 PRO . 7085 1 35 13 ARG . 7085 1 36 14 ALA . 7085 1 37 15 VAL . 7085 1 38 16 GLY . 7085 1 39 17 SER . 7085 1 40 18 LEU . 7085 1 41 19 THR . 7085 1 42 20 PHE . 7085 1 43 21 ASP . 7085 1 44 22 GLU . 7085 1 45 23 ASN . 7085 1 46 24 TYR . 7085 1 47 25 ASN . 7085 1 48 26 LEU . 7085 1 49 27 LEU . 7085 1 50 28 ASP . 7085 1 51 29 THR . 7085 1 52 30 SER . 7085 1 53 31 GLY . 7085 1 54 32 VAL . 7085 1 55 33 ALA . 7085 1 56 34 LYS . 7085 1 57 35 VAL . 7085 1 58 36 ILE . 7085 1 59 37 GLU . 7085 1 60 38 LYS . 7085 1 61 39 SER . 7085 1 62 40 PRO . 7085 1 63 41 ILE . 7085 1 64 42 ALA . 7085 1 65 43 GLU . 7085 1 66 44 ILE . 7085 1 67 45 ILE . 7085 1 68 46 ARG . 7085 1 69 47 LYS . 7085 1 70 48 SER . 7085 1 71 49 ASN . 7085 1 72 50 ALA . 7085 1 73 51 GLU . 7085 1 74 52 LEU . 7085 1 75 53 GLY . 7085 1 76 54 ARG . 7085 1 77 55 LEU . 7085 1 78 56 GLY . 7085 1 79 57 TYR . 7085 1 80 58 SER . 7085 1 81 59 VAL . 7085 1 82 60 TYR . 7085 1 83 61 GLU . 7085 1 84 62 ASP . 7085 1 85 63 ALA . 7085 1 86 64 GLN . 7085 1 87 65 TYR . 7085 1 88 66 ILE . 7085 1 89 67 GLY . 7085 1 90 68 HIS . 7085 1 91 69 ALA . 7085 1 92 70 PHE . 7085 1 93 71 LYS . 7085 1 94 72 LYS . 7085 1 95 73 ALA . 7085 1 96 74 GLY . 7085 1 97 75 HIS . 7085 1 98 76 PHE . 7085 1 99 77 ILE . 7085 1 100 78 VAL . 7085 1 101 79 TYR . 7085 1 102 80 PHE . 7085 1 103 81 THR . 7085 1 104 82 PRO . 7085 1 105 83 LYS . 7085 1 106 84 ASN . 7085 1 107 85 LYS . 7085 1 108 86 ASN . 7085 1 109 87 ARG . 7085 1 110 88 GLU . 7085 1 111 89 GLY . 7085 1 112 90 VAL . 7085 1 113 91 VAL . 7085 1 114 92 PRO . 7085 1 115 93 PRO . 7085 1 116 94 VAL . 7085 1 117 95 GLY . 7085 1 118 96 ILE . 7085 1 119 97 THR . 7085 1 120 98 ASN . 7085 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 7085 1 . GLY 2 2 7085 1 . SER 3 3 7085 1 . SER 4 4 7085 1 . HIS 5 5 7085 1 . HIS 6 6 7085 1 . HIS 7 7 7085 1 . HIS 8 8 7085 1 . HIS 9 9 7085 1 . HIS 10 10 7085 1 . SER 11 11 7085 1 . SER 12 12 7085 1 . GLY 13 13 7085 1 . ARG 14 14 7085 1 . GLU 15 15 7085 1 . ASN 16 16 7085 1 . LEU 17 17 7085 1 . TYR 18 18 7085 1 . PHE 19 19 7085 1 . GLN 20 20 7085 1 . GLY 21 21 7085 1 . HIS 22 22 7085 1 . MET 23 23 7085 1 . LYS 24 24 7085 1 . SER 25 25 7085 1 . SER 26 26 7085 1 . ILE 27 27 7085 1 . PRO 28 28 7085 1 . ILE 29 29 7085 1 . THR 30 30 7085 1 . GLU 31 31 7085 1 . VAL 32 32 7085 1 . LEU 33 33 7085 1 . PRO 34 34 7085 1 . ARG 35 35 7085 1 . ALA 36 36 7085 1 . VAL 37 37 7085 1 . GLY 38 38 7085 1 . SER 39 39 7085 1 . LEU 40 40 7085 1 . THR 41 41 7085 1 . PHE 42 42 7085 1 . ASP 43 43 7085 1 . GLU 44 44 7085 1 . ASN 45 45 7085 1 . TYR 46 46 7085 1 . ASN 47 47 7085 1 . LEU 48 48 7085 1 . LEU 49 49 7085 1 . ASP 50 50 7085 1 . THR 51 51 7085 1 . SER 52 52 7085 1 . GLY 53 53 7085 1 . VAL 54 54 7085 1 . ALA 55 55 7085 1 . LYS 56 56 7085 1 . VAL 57 57 7085 1 . ILE 58 58 7085 1 . GLU 59 59 7085 1 . LYS 60 60 7085 1 . SER 61 61 7085 1 . PRO 62 62 7085 1 . ILE 63 63 7085 1 . ALA 64 64 7085 1 . GLU 65 65 7085 1 . ILE 66 66 7085 1 . ILE 67 67 7085 1 . ARG 68 68 7085 1 . LYS 69 69 7085 1 . SER 70 70 7085 1 . ASN 71 71 7085 1 . ALA 72 72 7085 1 . GLU 73 73 7085 1 . LEU 74 74 7085 1 . GLY 75 75 7085 1 . ARG 76 76 7085 1 . LEU 77 77 7085 1 . GLY 78 78 7085 1 . TYR 79 79 7085 1 . SER 80 80 7085 1 . VAL 81 81 7085 1 . TYR 82 82 7085 1 . GLU 83 83 7085 1 . ASP 84 84 7085 1 . ALA 85 85 7085 1 . GLN 86 86 7085 1 . TYR 87 87 7085 1 . ILE 88 88 7085 1 . GLY 89 89 7085 1 . HIS 90 90 7085 1 . ALA 91 91 7085 1 . PHE 92 92 7085 1 . LYS 93 93 7085 1 . LYS 94 94 7085 1 . ALA 95 95 7085 1 . GLY 96 96 7085 1 . HIS 97 97 7085 1 . PHE 98 98 7085 1 . ILE 99 99 7085 1 . VAL 100 100 7085 1 . TYR 101 101 7085 1 . PHE 102 102 7085 1 . THR 103 103 7085 1 . PRO 104 104 7085 1 . LYS 105 105 7085 1 . ASN 106 106 7085 1 . LYS 107 107 7085 1 . ASN 108 108 7085 1 . ARG 109 109 7085 1 . GLU 110 110 7085 1 . GLY 111 111 7085 1 . VAL 112 112 7085 1 . VAL 113 113 7085 1 . PRO 114 114 7085 1 . PRO 115 115 7085 1 . VAL 116 116 7085 1 . GLY 117 117 7085 1 . ILE 118 118 7085 1 . THR 119 119 7085 1 . ASN 120 120 7085 1 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 7085 _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 $yst6499 . 2303 . . 'saccharomyces cerevisiae' 'Saccharomyces cerevisiae' . . Bacteria . saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 7085 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 7085 _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 $yst6499 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli 'BL21 (DE3)' . . . . . . . . . . . . plasmid . . PET15B . . . . . . 7085 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7085 _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 'hypothetical protein yst6499' '[U-13C; U-15N]' . . 1 $yst6499 . . 1 . . mM . . . . 7085 1 2 NaCl . . . . . . . 250 . . mM . . . . 7085 1 3 tris . . . . . . . 10 . . mM . . . . 7085 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond_set1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_set1 _Sample_condition_list.Entry_ID 7085 _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 'ionic strength' 0.25 . M 7085 1 pH 7.1 0.2 pH 7085 1 temperature 298 1 K 7085 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 7085 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.95 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignemt 7085 1 'spectral analysis' 7085 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 7085 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 7085 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 600 . . . 7085 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 7085 _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 '15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7085 1 2 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7085 1 3 CBCAcoNH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7085 1 4 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7085 1 5 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7085 1 6 HNcoCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7085 1 7 CCTOCSY_NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7085 1 8 HCCTOCSY_NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7085 1 9 '13C HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7085 1 10 HCCHTOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7085 1 11 HCCHCOSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7085 1 12 CCHTOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7085 1 13 '15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7085 1 14 '13C NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7085 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 7085 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 7085 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 7085 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name CBCAcoNH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 7085 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 7085 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 7085 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNcoCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 7085 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name CCTOCSY_NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 7085 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HCCTOCSY_NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 7085 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 7085 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name HCCHTOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 7085 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name HCCHCOSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 7085 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name CCHTOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 7085 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name '15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_14 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_14 _NMR_spec_expt.Entry_ID 7085 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name '13C NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # 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 7085 _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 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 7085 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 7085 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 7085 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 7085 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_set1 _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 . 7085 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 24 24 LYS CA C 13 56.410 0.400 . 1 . . . . 2 . . . 7085 1 2 . 1 1 24 24 LYS HA H 1 4.321 0.020 . 1 . . . . 2 . . . 7085 1 3 . 1 1 24 24 LYS CB C 13 33.260 0.400 . 1 . . . . 2 . . . 7085 1 4 . 1 1 24 24 LYS HB2 H 1 1.869 0.020 . 2 . . . . 2 . . . 7085 1 5 . 1 1 24 24 LYS HB3 H 1 1.744 0.020 . 2 . . . . 2 . . . 7085 1 6 . 1 1 24 24 LYS CG C 13 24.850 0.400 . 1 . . . . 2 . . . 7085 1 7 . 1 1 24 24 LYS HG2 H 1 1.436 0.020 . 1 . . . . 2 . . . 7085 1 8 . 1 1 24 24 LYS HG3 H 1 1.436 0.020 . 1 . . . . 2 . . . 7085 1 9 . 1 1 24 24 LYS CD C 13 29.090 0.400 . 1 . . . . 2 . . . 7085 1 10 . 1 1 24 24 LYS HD2 H 1 1.686 0.020 . 1 . . . . 2 . . . 7085 1 11 . 1 1 24 24 LYS HD3 H 1 1.686 0.020 . 1 . . . . 2 . . . 7085 1 12 . 1 1 24 24 LYS CE C 13 42.100 0.400 . 1 . . . . 2 . . . 7085 1 13 . 1 1 24 24 LYS HE2 H 1 3.012 0.020 . 2 . . . . 2 . . . 7085 1 14 . 1 1 24 24 LYS HE3 H 1 2.952 0.020 . 2 . . . . 2 . . . 7085 1 15 . 1 1 24 24 LYS C C 13 176.092 0.400 . 1 . . . . 2 . . . 7085 1 16 . 1 1 25 25 SER N N 15 117.271 0.400 . 1 . . . . 3 . . . 7085 1 17 . 1 1 25 25 SER H H 1 8.246 0.020 . 1 . . . . 3 . . . 7085 1 18 . 1 1 25 25 SER CA C 13 58.260 0.400 . 1 . . . . 3 . . . 7085 1 19 . 1 1 25 25 SER HA H 1 4.601 0.020 . 1 . . . . 3 . . . 7085 1 20 . 1 1 25 25 SER CB C 13 64.260 0.400 . 1 . . . . 3 . . . 7085 1 21 . 1 1 25 25 SER HB2 H 1 3.899 0.020 . 2 . . . . 3 . . . 7085 1 22 . 1 1 25 25 SER HB3 H 1 3.841 0.020 . 2 . . . . 3 . . . 7085 1 23 . 1 1 25 25 SER C C 13 173.955 0.400 . 1 . . . . 3 . . . 7085 1 24 . 1 1 26 26 SER N N 15 117.152 0.400 . 1 . . . . 4 . . . 7085 1 25 . 1 1 26 26 SER H H 1 8.488 0.020 . 1 . . . . 4 . . . 7085 1 26 . 1 1 26 26 SER CA C 13 57.910 0.400 . 1 . . . . 4 . . . 7085 1 27 . 1 1 26 26 SER HA H 1 4.661 0.020 . 1 . . . . 4 . . . 7085 1 28 . 1 1 26 26 SER CB C 13 63.940 0.400 . 1 . . . . 4 . . . 7085 1 29 . 1 1 26 26 SER HB2 H 1 3.869 0.020 . 1 . . . . 4 . . . 7085 1 30 . 1 1 26 26 SER HB3 H 1 3.869 0.020 . 1 . . . . 4 . . . 7085 1 31 . 1 1 26 26 SER C C 13 173.843 0.400 . 1 . . . . 4 . . . 7085 1 32 . 1 1 27 27 ILE N N 15 121.595 0.400 . 1 . . . . 5 . . . 7085 1 33 . 1 1 27 27 ILE H H 1 8.157 0.020 . 1 . . . . 5 . . . 7085 1 34 . 1 1 27 27 ILE CA C 13 58.090 0.400 . 1 . . . . 5 . . . 7085 1 35 . 1 1 27 27 ILE HA H 1 4.652 0.020 . 1 . . . . 5 . . . 7085 1 36 . 1 1 27 27 ILE CB C 13 40.270 0.400 . 1 . . . . 5 . . . 7085 1 37 . 1 1 27 27 ILE HB H 1 1.622 0.020 . 1 . . . . 5 . . . 7085 1 38 . 1 1 27 27 ILE HG21 H 1 0.690 0.020 . 1 . . . . 5 . . . 7085 1 39 . 1 1 27 27 ILE HG22 H 1 0.690 0.020 . 1 . . . . 5 . . . 7085 1 40 . 1 1 27 27 ILE HG23 H 1 0.690 0.020 . 1 . . . . 5 . . . 7085 1 41 . 1 1 27 27 ILE CG2 C 13 17.170 0.400 . 1 . . . . 5 . . . 7085 1 42 . 1 1 27 27 ILE CG1 C 13 26.950 0.400 . 1 . . . . 5 . . . 7085 1 43 . 1 1 27 27 ILE HG12 H 1 1.362 0.020 . 2 . . . . 5 . . . 7085 1 44 . 1 1 27 27 ILE HG13 H 1 1.026 0.020 . 2 . . . . 5 . . . 7085 1 45 . 1 1 27 27 ILE HD11 H 1 0.600 0.020 . 1 . . . . 5 . . . 7085 1 46 . 1 1 27 27 ILE HD12 H 1 0.600 0.020 . 1 . . . . 5 . . . 7085 1 47 . 1 1 27 27 ILE HD13 H 1 0.600 0.020 . 1 . . . . 5 . . . 7085 1 48 . 1 1 27 27 ILE CD1 C 13 13.310 0.400 . 1 . . . . 5 . . . 7085 1 49 . 1 1 28 28 PRO CD C 13 51.140 0.400 . 1 . . . . 6 . . . 7085 1 50 . 1 1 28 28 PRO CA C 13 62.600 0.400 . 1 . . . . 6 . . . 7085 1 51 . 1 1 28 28 PRO HA H 1 5.134 0.020 . 1 . . . . 6 . . . 7085 1 52 . 1 1 28 28 PRO CB C 13 33.110 0.400 . 1 . . . . 6 . . . 7085 1 53 . 1 1 28 28 PRO HB2 H 1 2.432 0.020 . 2 . . . . 6 . . . 7085 1 54 . 1 1 28 28 PRO HB3 H 1 2.044 0.020 . 2 . . . . 6 . . . 7085 1 55 . 1 1 28 28 PRO CG C 13 27.670 0.400 . 1 . . . . 6 . . . 7085 1 56 . 1 1 28 28 PRO HG2 H 1 2.028 0.020 . 1 . . . . 6 . . . 7085 1 57 . 1 1 28 28 PRO HG3 H 1 2.028 0.020 . 1 . . . . 6 . . . 7085 1 58 . 1 1 28 28 PRO HD2 H 1 3.964 0.020 . 2 . . . . 6 . . . 7085 1 59 . 1 1 28 28 PRO HD3 H 1 3.650 0.020 . 2 . . . . 6 . . . 7085 1 60 . 1 1 28 28 PRO C C 13 179.016 0.400 . 1 . . . . 6 . . . 7085 1 61 . 1 1 29 29 ILE N N 15 123.130 0.400 . 1 . . . . 7 . . . 7085 1 62 . 1 1 29 29 ILE H H 1 9.036 0.020 . 1 . . . . 7 . . . 7085 1 63 . 1 1 29 29 ILE CA C 13 64.180 0.400 . 1 . . . . 7 . . . 7085 1 64 . 1 1 29 29 ILE HA H 1 3.426 0.020 . 1 . . . . 7 . . . 7085 1 65 . 1 1 29 29 ILE CB C 13 37.980 0.400 . 1 . . . . 7 . . . 7085 1 66 . 1 1 29 29 ILE HB H 1 1.522 0.020 . 1 . . . . 7 . . . 7085 1 67 . 1 1 29 29 ILE HG21 H 1 0.899 0.020 . 1 . . . . 7 . . . 7085 1 68 . 1 1 29 29 ILE HG22 H 1 0.899 0.020 . 1 . . . . 7 . . . 7085 1 69 . 1 1 29 29 ILE HG23 H 1 0.899 0.020 . 1 . . . . 7 . . . 7085 1 70 . 1 1 29 29 ILE CG2 C 13 16.730 0.400 . 1 . . . . 7 . . . 7085 1 71 . 1 1 29 29 ILE CG1 C 13 28.660 0.400 . 1 . . . . 7 . . . 7085 1 72 . 1 1 29 29 ILE HG12 H 1 0.738 0.020 . 2 . . . . 7 . . . 7085 1 73 . 1 1 29 29 ILE HG13 H 1 0.419 0.020 . 2 . . . . 7 . . . 7085 1 74 . 1 1 29 29 ILE HD11 H 1 0.423 0.020 . 1 . . . . 7 . . . 7085 1 75 . 1 1 29 29 ILE HD12 H 1 0.423 0.020 . 1 . . . . 7 . . . 7085 1 76 . 1 1 29 29 ILE HD13 H 1 0.423 0.020 . 1 . . . . 7 . . . 7085 1 77 . 1 1 29 29 ILE CD1 C 13 13.800 0.400 . 1 . . . . 7 . . . 7085 1 78 . 1 1 29 29 ILE C C 13 176.092 0.400 . 1 . . . . 7 . . . 7085 1 79 . 1 1 30 30 THR N N 15 109.071 0.400 . 1 . . . . 8 . . . 7085 1 80 . 1 1 30 30 THR H H 1 7.047 0.020 . 1 . . . . 8 . . . 7085 1 81 . 1 1 30 30 THR CA C 13 63.640 0.400 . 1 . . . . 8 . . . 7085 1 82 . 1 1 30 30 THR HA H 1 3.869 0.020 . 1 . . . . 8 . . . 7085 1 83 . 1 1 30 30 THR CB C 13 68.180 0.400 . 1 . . . . 8 . . . 7085 1 84 . 1 1 30 30 THR HB H 1 4.249 0.020 . 1 . . . . 8 . . . 7085 1 85 . 1 1 30 30 THR HG21 H 1 1.269 0.020 . 1 . . . . 8 . . . 7085 1 86 . 1 1 30 30 THR HG22 H 1 1.269 0.020 . 1 . . . . 8 . . . 7085 1 87 . 1 1 30 30 THR HG23 H 1 1.269 0.020 . 1 . . . . 8 . . . 7085 1 88 . 1 1 30 30 THR CG2 C 13 23.020 0.400 . 1 . . . . 8 . . . 7085 1 89 . 1 1 30 30 THR C C 13 175.867 0.400 . 1 . . . . 8 . . . 7085 1 90 . 1 1 31 31 GLU N N 15 118.117 0.400 . 1 . . . . 9 . . . 7085 1 91 . 1 1 31 31 GLU H H 1 7.417 0.020 . 1 . . . . 9 . . . 7085 1 92 . 1 1 31 31 GLU CA C 13 56.770 0.400 . 1 . . . . 9 . . . 7085 1 93 . 1 1 31 31 GLU HA H 1 4.318 0.020 . 1 . . . . 9 . . . 7085 1 94 . 1 1 31 31 GLU CB C 13 30.480 0.400 . 1 . . . . 9 . . . 7085 1 95 . 1 1 31 31 GLU HB2 H 1 2.175 0.020 . 2 . . . . 9 . . . 7085 1 96 . 1 1 31 31 GLU HB3 H 1 1.912 0.020 . 2 . . . . 9 . . . 7085 1 97 . 1 1 31 31 GLU CG C 13 36.510 0.400 . 1 . . . . 9 . . . 7085 1 98 . 1 1 31 31 GLU HG2 H 1 2.258 0.020 . 2 . . . . 9 . . . 7085 1 99 . 1 1 31 31 GLU HG3 H 1 2.185 0.020 . 2 . . . . 9 . . . 7085 1 100 . 1 1 31 31 GLU C C 13 177.120 0.400 . 1 . . . . 9 . . . 7085 1 101 . 1 1 32 32 VAL N N 15 117.760 0.400 . 1 . . . . 10 . . . 7085 1 102 . 1 1 32 32 VAL H H 1 7.179 0.020 . 1 . . . . 10 . . . 7085 1 103 . 1 1 32 32 VAL CA C 13 64.170 0.400 . 1 . . . . 10 . . . 7085 1 104 . 1 1 32 32 VAL HA H 1 3.827 0.020 . 1 . . . . 10 . . . 7085 1 105 . 1 1 32 32 VAL CB C 13 33.400 0.400 . 1 . . . . 10 . . . 7085 1 106 . 1 1 32 32 VAL HB H 1 1.782 0.020 . 1 . . . . 10 . . . 7085 1 107 . 1 1 32 32 VAL HG11 H 1 0.793 0.020 . 2 . . . . 10 . . . 7085 1 108 . 1 1 32 32 VAL HG12 H 1 0.793 0.020 . 2 . . . . 10 . . . 7085 1 109 . 1 1 32 32 VAL HG13 H 1 0.793 0.020 . 2 . . . . 10 . . . 7085 1 110 . 1 1 32 32 VAL HG21 H 1 0.784 0.020 . 2 . . . . 10 . . . 7085 1 111 . 1 1 32 32 VAL HG22 H 1 0.784 0.020 . 2 . . . . 10 . . . 7085 1 112 . 1 1 32 32 VAL HG23 H 1 0.784 0.020 . 2 . . . . 10 . . . 7085 1 113 . 1 1 32 32 VAL CG1 C 13 22.450 0.400 . 1 . . . . 10 . . . 7085 1 114 . 1 1 32 32 VAL CG2 C 13 23.020 0.400 . 1 . . . . 10 . . . 7085 1 115 . 1 1 32 32 VAL C C 13 176.124 0.400 . 1 . . . . 10 . . . 7085 1 116 . 1 1 33 33 LEU N N 15 119.704 0.400 . 1 . . . . 11 . . . 7085 1 117 . 1 1 33 33 LEU H H 1 7.574 0.020 . 1 . . . . 11 . . . 7085 1 118 . 1 1 33 33 LEU CA C 13 59.890 0.400 . 1 . . . . 11 . . . 7085 1 119 . 1 1 33 33 LEU HA H 1 3.477 0.020 . 1 . . . . 11 . . . 7085 1 120 . 1 1 33 33 LEU CB C 13 39.700 0.400 . 1 . . . . 11 . . . 7085 1 121 . 1 1 33 33 LEU HB2 H 1 1.410 0.020 . 2 . . . . 11 . . . 7085 1 122 . 1 1 33 33 LEU HB3 H 1 1.325 0.020 . 2 . . . . 11 . . . 7085 1 123 . 1 1 33 33 LEU CG C 13 26.930 0.400 . 1 . . . . 11 . . . 7085 1 124 . 1 1 33 33 LEU HG H 1 1.294 0.020 . 1 . . . . 11 . . . 7085 1 125 . 1 1 33 33 LEU HD11 H 1 0.637 0.020 . 2 . . . . 11 . . . 7085 1 126 . 1 1 33 33 LEU HD12 H 1 0.637 0.020 . 2 . . . . 11 . . . 7085 1 127 . 1 1 33 33 LEU HD13 H 1 0.637 0.020 . 2 . . . . 11 . . . 7085 1 128 . 1 1 33 33 LEU HD21 H 1 0.513 0.020 . 2 . . . . 11 . . . 7085 1 129 . 1 1 33 33 LEU HD22 H 1 0.513 0.020 . 2 . . . . 11 . . . 7085 1 130 . 1 1 33 33 LEU HD23 H 1 0.513 0.020 . 2 . . . . 11 . . . 7085 1 131 . 1 1 33 33 LEU CD1 C 13 24.830 0.400 . 1 . . . . 11 . . . 7085 1 132 . 1 1 33 33 LEU CD2 C 13 23.610 0.400 . 1 . . . . 11 . . . 7085 1 133 . 1 1 34 34 PRO CD C 13 50.650 0.400 . 1 . . . . 12 . . . 7085 1 134 . 1 1 34 34 PRO CA C 13 65.170 0.400 . 1 . . . . 12 . . . 7085 1 135 . 1 1 34 34 PRO HA H 1 4.392 0.020 . 1 . . . . 12 . . . 7085 1 136 . 1 1 34 34 PRO CB C 13 31.440 0.400 . 1 . . . . 12 . . . 7085 1 137 . 1 1 34 34 PRO HB2 H 1 2.346 0.020 . 2 . . . . 12 . . . 7085 1 138 . 1 1 34 34 PRO HB3 H 1 1.728 0.020 . 2 . . . . 12 . . . 7085 1 139 . 1 1 34 34 PRO CG C 13 28.060 0.400 . 1 . . . . 12 . . . 7085 1 140 . 1 1 34 34 PRO HG2 H 1 1.925 0.020 . 1 . . . . 12 . . . 7085 1 141 . 1 1 34 34 PRO HG3 H 1 1.925 0.020 . 1 . . . . 12 . . . 7085 1 142 . 1 1 34 34 PRO HD2 H 1 3.479 0.020 . 2 . . . . 12 . . . 7085 1 143 . 1 1 34 34 PRO HD3 H 1 3.182 0.020 . 2 . . . . 12 . . . 7085 1 144 . 1 1 34 34 PRO C C 13 177.040 0.400 . 1 . . . . 12 . . . 7085 1 145 . 1 1 35 35 ARG N N 15 113.475 0.400 . 1 . . . . 13 . . . 7085 1 146 . 1 1 35 35 ARG H H 1 7.201 0.020 . 1 . . . . 13 . . . 7085 1 147 . 1 1 35 35 ARG CA C 13 54.860 0.400 . 1 . . . . 13 . . . 7085 1 148 . 1 1 35 35 ARG HA H 1 4.508 0.020 . 1 . . . . 13 . . . 7085 1 149 . 1 1 35 35 ARG CB C 13 32.010 0.400 . 1 . . . . 13 . . . 7085 1 150 . 1 1 35 35 ARG HB2 H 1 2.111 0.020 . 2 . . . . 13 . . . 7085 1 151 . 1 1 35 35 ARG HB3 H 1 1.745 0.020 . 2 . . . . 13 . . . 7085 1 152 . 1 1 35 35 ARG CG C 13 28.310 0.400 . 1 . . . . 13 . . . 7085 1 153 . 1 1 35 35 ARG HG2 H 1 1.624 0.020 . 1 . . . . 13 . . . 7085 1 154 . 1 1 35 35 ARG HG3 H 1 1.624 0.020 . 1 . . . . 13 . . . 7085 1 155 . 1 1 35 35 ARG CD C 13 43.690 0.400 . 1 . . . . 13 . . . 7085 1 156 . 1 1 35 35 ARG HD2 H 1 3.296 0.020 . 1 . . . . 13 . . . 7085 1 157 . 1 1 35 35 ARG HD3 H 1 3.296 0.020 . 1 . . . . 13 . . . 7085 1 158 . 1 1 35 35 ARG C C 13 175.835 0.400 . 1 . . . . 13 . . . 7085 1 159 . 1 1 36 36 ALA N N 15 122.603 0.400 . 1 . . . . 14 . . . 7085 1 160 . 1 1 36 36 ALA H H 1 7.444 0.020 . 1 . . . . 14 . . . 7085 1 161 . 1 1 36 36 ALA CA C 13 53.400 0.400 . 1 . . . . 14 . . . 7085 1 162 . 1 1 36 36 ALA HA H 1 4.653 0.020 . 1 . . . . 14 . . . 7085 1 163 . 1 1 36 36 ALA HB1 H 1 1.575 0.020 . 1 . . . . 14 . . . 7085 1 164 . 1 1 36 36 ALA HB2 H 1 1.575 0.020 . 1 . . . . 14 . . . 7085 1 165 . 1 1 36 36 ALA HB3 H 1 1.575 0.020 . 1 . . . . 14 . . . 7085 1 166 . 1 1 36 36 ALA CB C 13 19.660 0.400 . 1 . . . . 14 . . . 7085 1 167 . 1 1 36 36 ALA C C 13 179.016 0.400 . 1 . . . . 14 . . . 7085 1 168 . 1 1 37 37 VAL N N 15 111.702 0.400 . 1 . . . . 15 . . . 7085 1 169 . 1 1 37 37 VAL H H 1 9.130 0.020 . 1 . . . . 15 . . . 7085 1 170 . 1 1 37 37 VAL CA C 13 59.930 0.400 . 1 . . . . 15 . . . 7085 1 171 . 1 1 37 37 VAL HA H 1 4.771 0.020 . 1 . . . . 15 . . . 7085 1 172 . 1 1 37 37 VAL CB C 13 32.340 0.400 . 1 . . . . 15 . . . 7085 1 173 . 1 1 37 37 VAL HB H 1 2.659 0.020 . 1 . . . . 15 . . . 7085 1 174 . 1 1 37 37 VAL HG11 H 1 1.147 0.020 . 2 . . . . 15 . . . 7085 1 175 . 1 1 37 37 VAL HG12 H 1 1.147 0.020 . 2 . . . . 15 . . . 7085 1 176 . 1 1 37 37 VAL HG13 H 1 1.147 0.020 . 2 . . . . 15 . . . 7085 1 177 . 1 1 37 37 VAL HG21 H 1 0.777 0.020 . 2 . . . . 15 . . . 7085 1 178 . 1 1 37 37 VAL HG22 H 1 0.777 0.020 . 2 . . . . 15 . . . 7085 1 179 . 1 1 37 37 VAL HG23 H 1 0.777 0.020 . 2 . . . . 15 . . . 7085 1 180 . 1 1 37 37 VAL CG1 C 13 21.830 0.400 . 1 . . . . 15 . . . 7085 1 181 . 1 1 37 37 VAL CG2 C 13 18.910 0.400 . 1 . . . . 15 . . . 7085 1 182 . 1 1 37 37 VAL C C 13 176.526 0.400 . 1 . . . . 15 . . . 7085 1 183 . 1 1 38 38 GLY N N 15 109.826 0.400 . 1 . . . . 16 . . . 7085 1 184 . 1 1 38 38 GLY H H 1 7.927 0.020 . 1 . . . . 16 . . . 7085 1 185 . 1 1 38 38 GLY CA C 13 45.390 0.400 . 1 . . . . 16 . . . 7085 1 186 . 1 1 38 38 GLY HA2 H 1 4.731 0.020 . 2 . . . . 16 . . . 7085 1 187 . 1 1 38 38 GLY HA3 H 1 3.959 0.020 . 2 . . . . 16 . . . 7085 1 188 . 1 1 38 38 GLY C C 13 171.192 0.400 . 1 . . . . 16 . . . 7085 1 189 . 1 1 39 39 SER N N 15 115.088 0.400 . 1 . . . . 17 . . . 7085 1 190 . 1 1 39 39 SER H H 1 8.588 0.020 . 1 . . . . 17 . . . 7085 1 191 . 1 1 39 39 SER CA C 13 57.680 0.400 . 1 . . . . 17 . . . 7085 1 192 . 1 1 39 39 SER HA H 1 5.974 0.020 . 1 . . . . 17 . . . 7085 1 193 . 1 1 39 39 SER CB C 13 66.620 0.400 . 1 . . . . 17 . . . 7085 1 194 . 1 1 39 39 SER HB2 H 1 4.019 0.020 . 2 . . . . 17 . . . 7085 1 195 . 1 1 39 39 SER HB3 H 1 3.496 0.020 . 2 . . . . 17 . . . 7085 1 196 . 1 1 39 39 SER C C 13 171.771 0.400 . 1 . . . . 17 . . . 7085 1 197 . 1 1 40 40 LEU N N 15 118.963 0.400 . 1 . . . . 18 . . . 7085 1 198 . 1 1 40 40 LEU H H 1 8.712 0.020 . 1 . . . . 18 . . . 7085 1 199 . 1 1 40 40 LEU CA C 13 53.990 0.400 . 1 . . . . 18 . . . 7085 1 200 . 1 1 40 40 LEU HA H 1 4.984 0.020 . 1 . . . . 18 . . . 7085 1 201 . 1 1 40 40 LEU CB C 13 47.400 0.400 . 1 . . . . 18 . . . 7085 1 202 . 1 1 40 40 LEU HB2 H 1 1.584 0.020 . 2 . . . . 18 . . . 7085 1 203 . 1 1 40 40 LEU HB3 H 1 1.294 0.020 . 2 . . . . 18 . . . 7085 1 204 . 1 1 40 40 LEU CG C 13 27.090 0.400 . 1 . . . . 18 . . . 7085 1 205 . 1 1 40 40 LEU HG H 1 1.719 0.020 . 1 . . . . 18 . . . 7085 1 206 . 1 1 40 40 LEU HD11 H 1 0.989 0.020 . 2 . . . . 18 . . . 7085 1 207 . 1 1 40 40 LEU HD12 H 1 0.989 0.020 . 2 . . . . 18 . . . 7085 1 208 . 1 1 40 40 LEU HD13 H 1 0.989 0.020 . 2 . . . . 18 . . . 7085 1 209 . 1 1 40 40 LEU HD21 H 1 1.024 0.020 . 2 . . . . 18 . . . 7085 1 210 . 1 1 40 40 LEU HD22 H 1 1.024 0.020 . 2 . . . . 18 . . . 7085 1 211 . 1 1 40 40 LEU HD23 H 1 1.024 0.020 . 2 . . . . 18 . . . 7085 1 212 . 1 1 40 40 LEU CD1 C 13 27.000 0.400 . 1 . . . . 18 . . . 7085 1 213 . 1 1 40 40 LEU CD2 C 13 26.530 0.400 . 1 . . . . 18 . . . 7085 1 214 . 1 1 40 40 LEU C C 13 175.241 0.400 . 1 . . . . 18 . . . 7085 1 215 . 1 1 41 41 THR N N 15 116.199 0.400 . 1 . . . . 19 . . . 7085 1 216 . 1 1 41 41 THR H H 1 8.041 0.020 . 1 . . . . 19 . . . 7085 1 217 . 1 1 41 41 THR CA C 13 61.910 0.400 . 1 . . . . 19 . . . 7085 1 218 . 1 1 41 41 THR HA H 1 5.180 0.020 . 1 . . . . 19 . . . 7085 1 219 . 1 1 41 41 THR CB C 13 70.640 0.400 . 1 . . . . 19 . . . 7085 1 220 . 1 1 41 41 THR HB H 1 3.692 0.020 . 1 . . . . 19 . . . 7085 1 221 . 1 1 41 41 THR HG21 H 1 1.041 0.020 . 1 . . . . 19 . . . 7085 1 222 . 1 1 41 41 THR HG22 H 1 1.041 0.020 . 1 . . . . 19 . . . 7085 1 223 . 1 1 41 41 THR HG23 H 1 1.041 0.020 . 1 . . . . 19 . . . 7085 1 224 . 1 1 41 41 THR CG2 C 13 21.780 0.400 . 1 . . . . 19 . . . 7085 1 225 . 1 1 41 41 THR C C 13 172.879 0.400 . 1 . . . . 19 . . . 7085 1 226 . 1 1 42 42 PHE N N 15 125.484 0.400 . 1 . . . . 20 . . . 7085 1 227 . 1 1 42 42 PHE H H 1 9.874 0.020 . 1 . . . . 20 . . . 7085 1 228 . 1 1 42 42 PHE CA C 13 55.770 0.400 . 1 . . . . 20 . . . 7085 1 229 . 1 1 42 42 PHE HA H 1 5.623 0.020 . 1 . . . . 20 . . . 7085 1 230 . 1 1 42 42 PHE CB C 13 43.690 0.400 . 1 . . . . 20 . . . 7085 1 231 . 1 1 42 42 PHE HB2 H 1 3.154 0.020 . 1 . . . . 20 . . . 7085 1 232 . 1 1 42 42 PHE HB3 H 1 3.154 0.020 . 1 . . . . 20 . . . 7085 1 233 . 1 1 42 42 PHE CD1 C 13 131.800 0.400 . 1 . . . . 20 . . . 7085 1 234 . 1 1 42 42 PHE HD1 H 1 6.983 0.020 . 1 . . . . 20 . . . 7085 1 235 . 1 1 42 42 PHE CE1 C 13 131.600 0.400 . 1 . . . . 20 . . . 7085 1 236 . 1 1 42 42 PHE HE1 H 1 7.176 0.020 . 1 . . . . 20 . . . 7085 1 237 . 1 1 42 42 PHE CZ C 13 128.500 0.400 . 1 . . . . 20 . . . 7085 1 238 . 1 1 42 42 PHE HZ H 1 7.063 0.020 . 1 . . . . 20 . . . 7085 1 239 . 1 1 42 42 PHE HE2 H 1 7.176 0.020 . 1 . . . . 20 . . . 7085 1 240 . 1 1 42 42 PHE HD2 H 1 6.983 0.020 . 1 . . . . 20 . . . 7085 1 241 . 1 1 42 42 PHE C C 13 175.417 0.400 . 1 . . . . 20 . . . 7085 1 242 . 1 1 43 43 ASP N N 15 119.664 0.400 . 1 . . . . 21 . . . 7085 1 243 . 1 1 43 43 ASP H H 1 8.743 0.020 . 1 . . . . 21 . . . 7085 1 244 . 1 1 43 43 ASP CA C 13 52.040 0.400 . 1 . . . . 21 . . . 7085 1 245 . 1 1 43 43 ASP HA H 1 4.656 0.020 . 1 . . . . 21 . . . 7085 1 246 . 1 1 43 43 ASP CB C 13 41.250 0.400 . 1 . . . . 21 . . . 7085 1 247 . 1 1 43 43 ASP HB2 H 1 3.397 0.020 . 2 . . . . 21 . . . 7085 1 248 . 1 1 43 43 ASP HB3 H 1 2.650 0.020 . 2 . . . . 21 . . . 7085 1 249 . 1 1 43 43 ASP C C 13 176.526 0.400 . 1 . . . . 21 . . . 7085 1 250 . 1 1 44 44 GLU N N 15 114.480 0.400 . 1 . . . . 22 . . . 7085 1 251 . 1 1 44 44 GLU H H 1 8.830 0.020 . 1 . . . . 22 . . . 7085 1 252 . 1 1 44 44 GLU CA C 13 58.400 0.400 . 1 . . . . 22 . . . 7085 1 253 . 1 1 44 44 GLU HA H 1 4.037 0.020 . 1 . . . . 22 . . . 7085 1 254 . 1 1 44 44 GLU CB C 13 29.000 0.400 . 1 . . . . 22 . . . 7085 1 255 . 1 1 44 44 GLU HB2 H 1 2.046 0.020 . 2 . . . . 22 . . . 7085 1 256 . 1 1 44 44 GLU HB3 H 1 1.974 0.020 . 2 . . . . 22 . . . 7085 1 257 . 1 1 44 44 GLU CG C 13 35.800 0.400 . 1 . . . . 22 . . . 7085 1 258 . 1 1 44 44 GLU HG2 H 1 2.241 0.020 . 2 . . . . 22 . . . 7085 1 259 . 1 1 44 44 GLU HG3 H 1 2.106 0.020 . 2 . . . . 22 . . . 7085 1 260 . 1 1 44 44 GLU C C 13 175.947 0.400 . 1 . . . . 22 . . . 7085 1 261 . 1 1 45 45 ASN N N 15 117.168 0.400 . 1 . . . . 23 . . . 7085 1 262 . 1 1 45 45 ASN H H 1 7.992 0.020 . 1 . . . . 23 . . . 7085 1 263 . 1 1 45 45 ASN CA C 13 52.700 0.400 . 1 . . . . 23 . . . 7085 1 264 . 1 1 45 45 ASN HA H 1 4.655 0.020 . 1 . . . . 23 . . . 7085 1 265 . 1 1 45 45 ASN CB C 13 39.620 0.400 . 1 . . . . 23 . . . 7085 1 266 . 1 1 45 45 ASN HB2 H 1 2.980 0.020 . 2 . . . . 23 . . . 7085 1 267 . 1 1 45 45 ASN HB3 H 1 2.536 0.020 . 2 . . . . 23 . . . 7085 1 268 . 1 1 45 45 ASN ND2 N 15 115.200 0.400 . 1 . . . . 23 . . . 7085 1 269 . 1 1 45 45 ASN HD21 H 1 7.790 0.020 . 2 . . . . 23 . . . 7085 1 270 . 1 1 45 45 ASN HD22 H 1 6.966 0.020 . 2 . . . . 23 . . . 7085 1 271 . 1 1 45 45 ASN C C 13 173.923 0.400 . 1 . . . . 23 . . . 7085 1 272 . 1 1 46 46 TYR N N 15 113.448 0.400 . 1 . . . . 24 . . . 7085 1 273 . 1 1 46 46 TYR H H 1 8.066 0.020 . 1 . . . . 24 . . . 7085 1 274 . 1 1 46 46 TYR CA C 13 60.190 0.400 . 1 . . . . 24 . . . 7085 1 275 . 1 1 46 46 TYR HA H 1 3.747 0.020 . 1 . . . . 24 . . . 7085 1 276 . 1 1 46 46 TYR CB C 13 34.590 0.400 . 1 . . . . 24 . . . 7085 1 277 . 1 1 46 46 TYR HB2 H 1 3.227 0.020 . 2 . . . . 24 . . . 7085 1 278 . 1 1 46 46 TYR HB3 H 1 2.856 0.020 . 2 . . . . 24 . . . 7085 1 279 . 1 1 46 46 TYR CD1 C 13 131.900 0.400 . 1 . . . . 24 . . . 7085 1 280 . 1 1 46 46 TYR HD1 H 1 6.517 0.020 . 1 . . . . 24 . . . 7085 1 281 . 1 1 46 46 TYR CE1 C 13 118.600 0.400 . 1 . . . . 24 . . . 7085 1 282 . 1 1 46 46 TYR HE1 H 1 6.329 0.020 . 1 . . . . 24 . . . 7085 1 283 . 1 1 46 46 TYR HE2 H 1 6.329 0.020 . 1 . . . . 24 . . . 7085 1 284 . 1 1 46 46 TYR HD2 H 1 6.517 0.020 . 1 . . . . 24 . . . 7085 1 285 . 1 1 46 46 TYR C C 13 174.389 0.400 . 1 . . . . 24 . . . 7085 1 286 . 1 1 47 47 ASN N N 15 118.265 0.400 . 1 . . . . 25 . . . 7085 1 287 . 1 1 47 47 ASN H H 1 8.689 0.020 . 1 . . . . 25 . . . 7085 1 288 . 1 1 47 47 ASN CA C 13 52.920 0.400 . 1 . . . . 25 . . . 7085 1 289 . 1 1 47 47 ASN HA H 1 4.873 0.020 . 1 . . . . 25 . . . 7085 1 290 . 1 1 47 47 ASN CB C 13 39.000 0.400 . 1 . . . . 25 . . . 7085 1 291 . 1 1 47 47 ASN HB2 H 1 2.823 0.020 . 2 . . . . 25 . . . 7085 1 292 . 1 1 47 47 ASN HB3 H 1 2.592 0.020 . 2 . . . . 25 . . . 7085 1 293 . 1 1 47 47 ASN ND2 N 15 118.600 0.400 . 1 . . . . 25 . . . 7085 1 294 . 1 1 47 47 ASN HD21 H 1 8.392 0.020 . 2 . . . . 25 . . . 7085 1 295 . 1 1 47 47 ASN HD22 H 1 7.239 0.020 . 2 . . . . 25 . . . 7085 1 296 . 1 1 47 47 ASN C C 13 175.626 0.400 . 1 . . . . 25 . . . 7085 1 297 . 1 1 48 48 LEU N N 15 125.338 0.400 . 1 . . . . 26 . . . 7085 1 298 . 1 1 48 48 LEU H H 1 8.899 0.020 . 1 . . . . 26 . . . 7085 1 299 . 1 1 48 48 LEU CA C 13 55.790 0.400 . 1 . . . . 26 . . . 7085 1 300 . 1 1 48 48 LEU HA H 1 4.026 0.020 . 1 . . . . 26 . . . 7085 1 301 . 1 1 48 48 LEU CB C 13 42.190 0.400 . 1 . . . . 26 . . . 7085 1 302 . 1 1 48 48 LEU HB2 H 1 1.769 0.020 . 2 . . . . 26 . . . 7085 1 303 . 1 1 48 48 LEU HB3 H 1 1.323 0.020 . 2 . . . . 26 . . . 7085 1 304 . 1 1 48 48 LEU CG C 13 26.900 0.400 . 1 . . . . 26 . . . 7085 1 305 . 1 1 48 48 LEU HG H 1 1.147 0.020 . 1 . . . . 26 . . . 7085 1 306 . 1 1 48 48 LEU HD11 H 1 0.372 0.020 . 2 . . . . 26 . . . 7085 1 307 . 1 1 48 48 LEU HD12 H 1 0.372 0.020 . 2 . . . . 26 . . . 7085 1 308 . 1 1 48 48 LEU HD13 H 1 0.372 0.020 . 2 . . . . 26 . . . 7085 1 309 . 1 1 48 48 LEU HD21 H 1 0.690 0.020 . 2 . . . . 26 . . . 7085 1 310 . 1 1 48 48 LEU HD22 H 1 0.690 0.020 . 2 . . . . 26 . . . 7085 1 311 . 1 1 48 48 LEU HD23 H 1 0.690 0.020 . 2 . . . . 26 . . . 7085 1 312 . 1 1 48 48 LEU CD1 C 13 23.350 0.400 . 1 . . . . 26 . . . 7085 1 313 . 1 1 48 48 LEU CD2 C 13 26.430 0.400 . 1 . . . . 26 . . . 7085 1 314 . 1 1 48 48 LEU C C 13 176.397 0.400 . 1 . . . . 26 . . . 7085 1 315 . 1 1 49 49 LEU N N 15 127.732 0.400 . 1 . . . . 27 . . . 7085 1 316 . 1 1 49 49 LEU H H 1 9.270 0.020 . 1 . . . . 27 . . . 7085 1 317 . 1 1 49 49 LEU CA C 13 55.080 0.400 . 1 . . . . 27 . . . 7085 1 318 . 1 1 49 49 LEU HA H 1 4.421 0.020 . 1 . . . . 27 . . . 7085 1 319 . 1 1 49 49 LEU CB C 13 43.910 0.400 . 1 . . . . 27 . . . 7085 1 320 . 1 1 49 49 LEU HB2 H 1 1.393 0.020 . 2 . . . . 27 . . . 7085 1 321 . 1 1 49 49 LEU HB3 H 1 1.303 0.020 . 2 . . . . 27 . . . 7085 1 322 . 1 1 49 49 LEU CG C 13 26.590 0.400 . 1 . . . . 27 . . . 7085 1 323 . 1 1 49 49 LEU HG H 1 1.570 0.020 . 1 . . . . 27 . . . 7085 1 324 . 1 1 49 49 LEU HD11 H 1 0.670 0.020 . 2 . . . . 27 . . . 7085 1 325 . 1 1 49 49 LEU HD12 H 1 0.670 0.020 . 2 . . . . 27 . . . 7085 1 326 . 1 1 49 49 LEU HD13 H 1 0.670 0.020 . 2 . . . . 27 . . . 7085 1 327 . 1 1 49 49 LEU HD21 H 1 0.764 0.020 . 2 . . . . 27 . . . 7085 1 328 . 1 1 49 49 LEU HD22 H 1 0.764 0.020 . 2 . . . . 27 . . . 7085 1 329 . 1 1 49 49 LEU HD23 H 1 0.764 0.020 . 2 . . . . 27 . . . 7085 1 330 . 1 1 49 49 LEU CD1 C 13 25.530 0.400 . 1 . . . . 27 . . . 7085 1 331 . 1 1 49 49 LEU CD2 C 13 22.400 0.400 . 1 . . . . 27 . . . 7085 1 332 . 1 1 49 49 LEU C C 13 176.718 0.400 . 1 . . . . 27 . . . 7085 1 333 . 1 1 50 50 ASP N N 15 115.392 0.400 . 1 . . . . 28 . . . 7085 1 334 . 1 1 50 50 ASP H H 1 7.247 0.020 . 1 . . . . 28 . . . 7085 1 335 . 1 1 50 50 ASP CA C 13 54.300 0.400 . 1 . . . . 28 . . . 7085 1 336 . 1 1 50 50 ASP HA H 1 4.771 0.020 . 1 . . . . 28 . . . 7085 1 337 . 1 1 50 50 ASP CB C 13 44.730 0.400 . 1 . . . . 28 . . . 7085 1 338 . 1 1 50 50 ASP HB2 H 1 2.523 0.020 . 2 . . . . 28 . . . 7085 1 339 . 1 1 50 50 ASP HB3 H 1 2.201 0.020 . 2 . . . . 28 . . . 7085 1 340 . 1 1 50 50 ASP C C 13 173.393 0.400 . 1 . . . . 28 . . . 7085 1 341 . 1 1 51 51 THR N N 15 116.318 0.400 . 1 . . . . 29 . . . 7085 1 342 . 1 1 51 51 THR H H 1 7.845 0.020 . 1 . . . . 29 . . . 7085 1 343 . 1 1 51 51 THR CA C 13 61.130 0.400 . 1 . . . . 29 . . . 7085 1 344 . 1 1 51 51 THR HA H 1 4.766 0.020 . 1 . . . . 29 . . . 7085 1 345 . 1 1 51 51 THR CB C 13 71.450 0.400 . 1 . . . . 29 . . . 7085 1 346 . 1 1 51 51 THR HB H 1 3.753 0.020 . 1 . . . . 29 . . . 7085 1 347 . 1 1 51 51 THR HG21 H 1 1.004 0.020 . 1 . . . . 29 . . . 7085 1 348 . 1 1 51 51 THR HG22 H 1 1.004 0.020 . 1 . . . . 29 . . . 7085 1 349 . 1 1 51 51 THR HG23 H 1 1.004 0.020 . 1 . . . . 29 . . . 7085 1 350 . 1 1 51 51 THR CG2 C 13 22.200 0.400 . 1 . . . . 29 . . . 7085 1 351 . 1 1 51 51 THR C C 13 173.184 0.400 . 1 . . . . 29 . . . 7085 1 352 . 1 1 52 52 SER N N 15 118.107 0.400 . 1 . . . . 30 . . . 7085 1 353 . 1 1 52 52 SER H H 1 9.067 0.020 . 1 . . . . 30 . . . 7085 1 354 . 1 1 52 52 SER CA C 13 57.300 0.400 . 1 . . . . 30 . . . 7085 1 355 . 1 1 52 52 SER HA H 1 4.880 0.020 . 1 . . . . 30 . . . 7085 1 356 . 1 1 52 52 SER CB C 13 66.680 0.400 . 1 . . . . 30 . . . 7085 1 357 . 1 1 52 52 SER HB2 H 1 3.861 0.020 . 2 . . . . 30 . . . 7085 1 358 . 1 1 52 52 SER HB3 H 1 3.816 0.020 . 2 . . . . 30 . . . 7085 1 359 . 1 1 53 53 GLY CA C 13 46.560 0.400 . 1 . . . . 31 . . . 7085 1 360 . 1 1 53 53 GLY HA2 H 1 4.416 0.020 . 2 . . . . 31 . . . 7085 1 361 . 1 1 53 53 GLY HA3 H 1 3.882 0.020 . 2 . . . . 31 . . . 7085 1 362 . 1 1 53 53 GLY C C 13 177.136 0.400 . 1 . . . . 31 . . . 7085 1 363 . 1 1 54 54 VAL N N 15 120.658 0.400 . 1 . . . . 32 . . . 7085 1 364 . 1 1 54 54 VAL H H 1 8.610 0.020 . 1 . . . . 32 . . . 7085 1 365 . 1 1 54 54 VAL CA C 13 63.290 0.400 . 1 . . . . 32 . . . 7085 1 366 . 1 1 54 54 VAL HA H 1 3.972 0.020 . 1 . . . . 32 . . . 7085 1 367 . 1 1 54 54 VAL CB C 13 31.080 0.400 . 1 . . . . 32 . . . 7085 1 368 . 1 1 54 54 VAL HB H 1 1.896 0.020 . 1 . . . . 32 . . . 7085 1 369 . 1 1 54 54 VAL HG11 H 1 0.767 0.020 . 2 . . . . 32 . . . 7085 1 370 . 1 1 54 54 VAL HG12 H 1 0.767 0.020 . 2 . . . . 32 . . . 7085 1 371 . 1 1 54 54 VAL HG13 H 1 0.767 0.020 . 2 . . . . 32 . . . 7085 1 372 . 1 1 54 54 VAL HG21 H 1 -0.088 0.020 . 2 . . . . 32 . . . 7085 1 373 . 1 1 54 54 VAL HG22 H 1 -0.088 0.020 . 2 . . . . 32 . . . 7085 1 374 . 1 1 54 54 VAL HG23 H 1 -0.088 0.020 . 2 . . . . 32 . . . 7085 1 375 . 1 1 54 54 VAL CG1 C 13 19.900 0.400 . 1 . . . . 32 . . . 7085 1 376 . 1 1 54 54 VAL CG2 C 13 18.140 0.400 . 1 . . . . 32 . . . 7085 1 377 . 1 1 54 54 VAL C C 13 175.578 0.400 . 1 . . . . 32 . . . 7085 1 378 . 1 1 55 55 ALA N N 15 119.162 0.400 . 1 . . . . 33 . . . 7085 1 379 . 1 1 55 55 ALA H H 1 7.182 0.020 . 1 . . . . 33 . . . 7085 1 380 . 1 1 55 55 ALA CA C 13 53.210 0.400 . 1 . . . . 33 . . . 7085 1 381 . 1 1 55 55 ALA HA H 1 3.316 0.020 . 1 . . . . 33 . . . 7085 1 382 . 1 1 55 55 ALA HB1 H 1 1.217 0.020 . 1 . . . . 33 . . . 7085 1 383 . 1 1 55 55 ALA HB2 H 1 1.217 0.020 . 1 . . . . 33 . . . 7085 1 384 . 1 1 55 55 ALA HB3 H 1 1.217 0.020 . 1 . . . . 33 . . . 7085 1 385 . 1 1 55 55 ALA CB C 13 20.090 0.400 . 1 . . . . 33 . . . 7085 1 386 . 1 1 55 55 ALA C C 13 177.538 0.400 . 1 . . . . 33 . . . 7085 1 387 . 1 1 56 56 LYS N N 15 114.969 0.400 . 1 . . . . 34 . . . 7085 1 388 . 1 1 56 56 LYS H H 1 7.453 0.020 . 1 . . . . 34 . . . 7085 1 389 . 1 1 56 56 LYS CA C 13 59.630 0.400 . 1 . . . . 34 . . . 7085 1 390 . 1 1 56 56 LYS HA H 1 3.865 0.020 . 1 . . . . 34 . . . 7085 1 391 . 1 1 56 56 LYS CB C 13 32.820 0.400 . 1 . . . . 34 . . . 7085 1 392 . 1 1 56 56 LYS HB2 H 1 1.840 0.020 . 2 . . . . 34 . . . 7085 1 393 . 1 1 56 56 LYS HB3 H 1 1.774 0.020 . 2 . . . . 34 . . . 7085 1 394 . 1 1 56 56 LYS CG C 13 25.640 0.400 . 1 . . . . 34 . . . 7085 1 395 . 1 1 56 56 LYS HG2 H 1 1.434 0.020 . 2 . . . . 34 . . . 7085 1 396 . 1 1 56 56 LYS HG3 H 1 1.366 0.020 . 2 . . . . 34 . . . 7085 1 397 . 1 1 56 56 LYS CD C 13 29.260 0.400 . 1 . . . . 34 . . . 7085 1 398 . 1 1 56 56 LYS HD2 H 1 1.694 0.020 . 1 . . . . 34 . . . 7085 1 399 . 1 1 56 56 LYS HD3 H 1 1.694 0.020 . 1 . . . . 34 . . . 7085 1 400 . 1 1 56 56 LYS CE C 13 41.930 0.400 . 1 . . . . 34 . . . 7085 1 401 . 1 1 56 56 LYS HE2 H 1 2.976 0.020 . 1 . . . . 34 . . . 7085 1 402 . 1 1 56 56 LYS HE3 H 1 2.976 0.020 . 1 . . . . 34 . . . 7085 1 403 . 1 1 56 56 LYS C C 13 177.923 0.400 . 1 . . . . 34 . . . 7085 1 404 . 1 1 57 57 VAL N N 15 108.965 0.400 . 1 . . . . 35 . . . 7085 1 405 . 1 1 57 57 VAL H H 1 7.093 0.020 . 1 . . . . 35 . . . 7085 1 406 . 1 1 57 57 VAL CA C 13 60.760 0.400 . 1 . . . . 35 . . . 7085 1 407 . 1 1 57 57 VAL HA H 1 4.439 0.020 . 1 . . . . 35 . . . 7085 1 408 . 1 1 57 57 VAL CB C 13 31.600 0.400 . 1 . . . . 35 . . . 7085 1 409 . 1 1 57 57 VAL HB H 1 2.439 0.020 . 1 . . . . 35 . . . 7085 1 410 . 1 1 57 57 VAL HG11 H 1 0.845 0.020 . 2 . . . . 35 . . . 7085 1 411 . 1 1 57 57 VAL HG12 H 1 0.845 0.020 . 2 . . . . 35 . . . 7085 1 412 . 1 1 57 57 VAL HG13 H 1 0.845 0.020 . 2 . . . . 35 . . . 7085 1 413 . 1 1 57 57 VAL HG21 H 1 0.879 0.020 . 2 . . . . 35 . . . 7085 1 414 . 1 1 57 57 VAL HG22 H 1 0.879 0.020 . 2 . . . . 35 . . . 7085 1 415 . 1 1 57 57 VAL HG23 H 1 0.879 0.020 . 2 . . . . 35 . . . 7085 1 416 . 1 1 57 57 VAL CG1 C 13 21.450 0.400 . 1 . . . . 35 . . . 7085 1 417 . 1 1 57 57 VAL CG2 C 13 18.750 0.400 . 1 . . . . 35 . . . 7085 1 418 . 1 1 57 57 VAL C C 13 175.417 0.400 . 1 . . . . 35 . . . 7085 1 419 . 1 1 58 58 ILE N N 15 122.721 0.400 . 1 . . . . 36 . . . 7085 1 420 . 1 1 58 58 ILE H H 1 6.712 0.020 . 1 . . . . 36 . . . 7085 1 421 . 1 1 58 58 ILE CA C 13 59.970 0.400 . 1 . . . . 36 . . . 7085 1 422 . 1 1 58 58 ILE HA H 1 4.038 0.020 . 1 . . . . 36 . . . 7085 1 423 . 1 1 58 58 ILE CB C 13 39.330 0.400 . 1 . . . . 36 . . . 7085 1 424 . 1 1 58 58 ILE HB H 1 1.247 0.020 . 1 . . . . 36 . . . 7085 1 425 . 1 1 58 58 ILE HG21 H 1 0.363 0.020 . 1 . . . . 36 . . . 7085 1 426 . 1 1 58 58 ILE HG22 H 1 0.363 0.020 . 1 . . . . 36 . . . 7085 1 427 . 1 1 58 58 ILE HG23 H 1 0.363 0.020 . 1 . . . . 36 . . . 7085 1 428 . 1 1 58 58 ILE CG2 C 13 16.930 0.400 . 1 . . . . 36 . . . 7085 1 429 . 1 1 58 58 ILE CG1 C 13 27.180 0.400 . 1 . . . . 36 . . . 7085 1 430 . 1 1 58 58 ILE HG12 H 1 0.794 0.020 . 2 . . . . 36 . . . 7085 1 431 . 1 1 58 58 ILE HG13 H 1 0.743 0.020 . 2 . . . . 36 . . . 7085 1 432 . 1 1 58 58 ILE HD11 H 1 -0.281 0.020 . 1 . . . . 36 . . . 7085 1 433 . 1 1 58 58 ILE HD12 H 1 -0.281 0.020 . 1 . . . . 36 . . . 7085 1 434 . 1 1 58 58 ILE HD13 H 1 -0.281 0.020 . 1 . . . . 36 . . . 7085 1 435 . 1 1 58 58 ILE CD1 C 13 12.090 0.400 . 1 . . . . 36 . . . 7085 1 436 . 1 1 58 58 ILE C C 13 175.289 0.400 . 1 . . . . 36 . . . 7085 1 437 . 1 1 59 59 GLU N N 15 126.820 0.400 . 1 . . . . 37 . . . 7085 1 438 . 1 1 59 59 GLU H H 1 8.536 0.020 . 1 . . . . 37 . . . 7085 1 439 . 1 1 59 59 GLU CA C 13 57.170 0.400 . 1 . . . . 37 . . . 7085 1 440 . 1 1 59 59 GLU HA H 1 4.277 0.020 . 1 . . . . 37 . . . 7085 1 441 . 1 1 59 59 GLU CB C 13 29.290 0.400 . 1 . . . . 37 . . . 7085 1 442 . 1 1 59 59 GLU HB2 H 1 2.108 0.020 . 1 . . . . 37 . . . 7085 1 443 . 1 1 59 59 GLU HB3 H 1 2.108 0.020 . 1 . . . . 37 . . . 7085 1 444 . 1 1 59 59 GLU CG C 13 36.420 0.400 . 1 . . . . 37 . . . 7085 1 445 . 1 1 59 59 GLU HG2 H 1 2.398 0.020 . 1 . . . . 37 . . . 7085 1 446 . 1 1 59 59 GLU HG3 H 1 2.398 0.020 . 1 . . . . 37 . . . 7085 1 447 . 1 1 59 59 GLU C C 13 176.783 0.400 . 1 . . . . 37 . . . 7085 1 448 . 1 1 60 60 LYS N N 15 123.566 0.400 . 1 . . . . 38 . . . 7085 1 449 . 1 1 60 60 LYS H H 1 8.320 0.020 . 1 . . . . 38 . . . 7085 1 450 . 1 1 60 60 LYS CA C 13 58.590 0.400 . 1 . . . . 38 . . . 7085 1 451 . 1 1 60 60 LYS HA H 1 4.220 0.020 . 1 . . . . 38 . . . 7085 1 452 . 1 1 60 60 LYS CB C 13 33.200 0.400 . 1 . . . . 38 . . . 7085 1 453 . 1 1 60 60 LYS HB2 H 1 1.984 0.020 . 1 . . . . 38 . . . 7085 1 454 . 1 1 60 60 LYS HB3 H 1 1.984 0.020 . 1 . . . . 38 . . . 7085 1 455 . 1 1 60 60 LYS CG C 13 24.640 0.400 . 1 . . . . 38 . . . 7085 1 456 . 1 1 60 60 LYS HG2 H 1 1.661 0.020 . 2 . . . . 38 . . . 7085 1 457 . 1 1 60 60 LYS HG3 H 1 1.578 0.020 . 2 . . . . 38 . . . 7085 1 458 . 1 1 60 60 LYS CD C 13 29.090 0.400 . 1 . . . . 38 . . . 7085 1 459 . 1 1 60 60 LYS HD2 H 1 1.761 0.020 . 2 . . . . 38 . . . 7085 1 460 . 1 1 60 60 LYS HD3 H 1 1.642 0.020 . 2 . . . . 38 . . . 7085 1 461 . 1 1 60 60 LYS CE C 13 42.370 0.400 . 1 . . . . 38 . . . 7085 1 462 . 1 1 60 60 LYS HE2 H 1 3.084 0.020 . 1 . . . . 38 . . . 7085 1 463 . 1 1 60 60 LYS HE3 H 1 3.084 0.020 . 1 . . . . 38 . . . 7085 1 464 . 1 1 61 61 SER N N 15 118.022 0.400 . 1 . . . . 39 . . . 7085 1 465 . 1 1 61 61 SER H H 1 8.986 0.020 . 1 . . . . 39 . . . 7085 1 466 . 1 1 63 63 ILE CA C 13 64.530 0.400 . 1 . . . . 41 . . . 7085 1 467 . 1 1 63 63 ILE HA H 1 3.718 0.020 . 1 . . . . 41 . . . 7085 1 468 . 1 1 63 63 ILE CB C 13 37.910 0.400 . 1 . . . . 41 . . . 7085 1 469 . 1 1 63 63 ILE HB H 1 2.151 0.020 . 1 . . . . 41 . . . 7085 1 470 . 1 1 63 63 ILE HG21 H 1 0.923 0.020 . 1 . . . . 41 . . . 7085 1 471 . 1 1 63 63 ILE HG22 H 1 0.923 0.020 . 1 . . . . 41 . . . 7085 1 472 . 1 1 63 63 ILE HG23 H 1 0.923 0.020 . 1 . . . . 41 . . . 7085 1 473 . 1 1 63 63 ILE CG2 C 13 18.140 0.400 . 1 . . . . 41 . . . 7085 1 474 . 1 1 63 63 ILE CG1 C 13 29.110 0.400 . 1 . . . . 41 . . . 7085 1 475 . 1 1 63 63 ILE HG12 H 1 1.881 0.020 . 2 . . . . 41 . . . 7085 1 476 . 1 1 63 63 ILE HG13 H 1 1.245 0.020 . 2 . . . . 41 . . . 7085 1 477 . 1 1 63 63 ILE HD11 H 1 0.884 0.020 . 1 . . . . 41 . . . 7085 1 478 . 1 1 63 63 ILE HD12 H 1 0.884 0.020 . 1 . . . . 41 . . . 7085 1 479 . 1 1 63 63 ILE HD13 H 1 0.884 0.020 . 1 . . . . 41 . . . 7085 1 480 . 1 1 63 63 ILE CD1 C 13 13.840 0.400 . 1 . . . . 41 . . . 7085 1 481 . 1 1 63 63 ILE C C 13 176.943 0.400 . 1 . . . . 41 . . . 7085 1 482 . 1 1 64 64 ALA N N 15 122.180 0.400 . 1 . . . . 42 . . . 7085 1 483 . 1 1 64 64 ALA H H 1 8.031 0.020 . 1 . . . . 42 . . . 7085 1 484 . 1 1 64 64 ALA CA C 13 55.500 0.400 . 1 . . . . 42 . . . 7085 1 485 . 1 1 64 64 ALA HA H 1 3.190 0.020 . 1 . . . . 42 . . . 7085 1 486 . 1 1 64 64 ALA HB1 H 1 1.397 0.020 . 1 . . . . 42 . . . 7085 1 487 . 1 1 64 64 ALA HB2 H 1 1.397 0.020 . 1 . . . . 42 . . . 7085 1 488 . 1 1 64 64 ALA HB3 H 1 1.397 0.020 . 1 . . . . 42 . . . 7085 1 489 . 1 1 64 64 ALA CB C 13 18.070 0.400 . 1 . . . . 42 . . . 7085 1 490 . 1 1 64 64 ALA C C 13 178.984 0.400 . 1 . . . . 42 . . . 7085 1 491 . 1 1 65 65 GLU N N 15 114.837 0.400 . 1 . . . . 43 . . . 7085 1 492 . 1 1 65 65 GLU H H 1 7.602 0.020 . 1 . . . . 43 . . . 7085 1 493 . 1 1 65 65 GLU CA C 13 58.750 0.400 . 1 . . . . 43 . . . 7085 1 494 . 1 1 65 65 GLU HA H 1 3.858 0.020 . 1 . . . . 43 . . . 7085 1 495 . 1 1 65 65 GLU CB C 13 29.450 0.400 . 1 . . . . 43 . . . 7085 1 496 . 1 1 65 65 GLU HB2 H 1 2.025 0.020 . 2 . . . . 43 . . . 7085 1 497 . 1 1 65 65 GLU HB3 H 1 1.976 0.020 . 2 . . . . 43 . . . 7085 1 498 . 1 1 65 65 GLU CG C 13 35.880 0.400 . 1 . . . . 43 . . . 7085 1 499 . 1 1 65 65 GLU HG2 H 1 2.254 0.020 . 1 . . . . 43 . . . 7085 1 500 . 1 1 65 65 GLU HG3 H 1 2.254 0.020 . 1 . . . . 43 . . . 7085 1 501 . 1 1 65 65 GLU C C 13 178.534 0.400 . 1 . . . . 43 . . . 7085 1 502 . 1 1 66 66 ILE N N 15 120.276 0.400 . 1 . . . . 44 . . . 7085 1 503 . 1 1 66 66 ILE H H 1 7.473 0.020 . 1 . . . . 44 . . . 7085 1 504 . 1 1 66 66 ILE CA C 13 64.370 0.400 . 1 . . . . 44 . . . 7085 1 505 . 1 1 66 66 ILE HA H 1 3.700 0.020 . 1 . . . . 44 . . . 7085 1 506 . 1 1 66 66 ILE CB C 13 37.980 0.400 . 1 . . . . 44 . . . 7085 1 507 . 1 1 66 66 ILE HB H 1 1.925 0.020 . 1 . . . . 44 . . . 7085 1 508 . 1 1 66 66 ILE HG21 H 1 0.954 0.020 . 1 . . . . 44 . . . 7085 1 509 . 1 1 66 66 ILE HG22 H 1 0.954 0.020 . 1 . . . . 44 . . . 7085 1 510 . 1 1 66 66 ILE HG23 H 1 0.954 0.020 . 1 . . . . 44 . . . 7085 1 511 . 1 1 66 66 ILE CG2 C 13 18.130 0.400 . 1 . . . . 44 . . . 7085 1 512 . 1 1 66 66 ILE CG1 C 13 29.300 0.400 . 1 . . . . 44 . . . 7085 1 513 . 1 1 66 66 ILE HG12 H 1 1.729 0.020 . 2 . . . . 44 . . . 7085 1 514 . 1 1 66 66 ILE HG13 H 1 1.187 0.020 . 2 . . . . 44 . . . 7085 1 515 . 1 1 66 66 ILE HD11 H 1 0.916 0.020 . 1 . . . . 44 . . . 7085 1 516 . 1 1 66 66 ILE HD12 H 1 0.916 0.020 . 1 . . . . 44 . . . 7085 1 517 . 1 1 66 66 ILE HD13 H 1 0.916 0.020 . 1 . . . . 44 . . . 7085 1 518 . 1 1 66 66 ILE CD1 C 13 13.730 0.400 . 1 . . . . 44 . . . 7085 1 519 . 1 1 66 66 ILE C C 13 178.807 0.400 . 1 . . . . 44 . . . 7085 1 520 . 1 1 67 67 ILE N N 15 121.267 0.400 . 1 . . . . 45 . . . 7085 1 521 . 1 1 67 67 ILE H H 1 8.001 0.020 . 1 . . . . 45 . . . 7085 1 522 . 1 1 67 67 ILE CA C 13 65.070 0.400 . 1 . . . . 45 . . . 7085 1 523 . 1 1 67 67 ILE HA H 1 3.154 0.020 . 1 . . . . 45 . . . 7085 1 524 . 1 1 67 67 ILE CB C 13 36.420 0.400 . 1 . . . . 45 . . . 7085 1 525 . 1 1 67 67 ILE HB H 1 1.365 0.020 . 1 . . . . 45 . . . 7085 1 526 . 1 1 67 67 ILE HG21 H 1 0.114 0.020 . 1 . . . . 45 . . . 7085 1 527 . 1 1 67 67 ILE HG22 H 1 0.114 0.020 . 1 . . . . 45 . . . 7085 1 528 . 1 1 67 67 ILE HG23 H 1 0.114 0.020 . 1 . . . . 45 . . . 7085 1 529 . 1 1 67 67 ILE CG2 C 13 16.900 0.400 . 1 . . . . 45 . . . 7085 1 530 . 1 1 67 67 ILE CG1 C 13 28.320 0.400 . 1 . . . . 45 . . . 7085 1 531 . 1 1 67 67 ILE HG12 H 1 1.331 0.020 . 2 . . . . 45 . . . 7085 1 532 . 1 1 67 67 ILE HG13 H 1 0.734 0.020 . 2 . . . . 45 . . . 7085 1 533 . 1 1 67 67 ILE HD11 H 1 0.316 0.020 . 1 . . . . 45 . . . 7085 1 534 . 1 1 67 67 ILE HD12 H 1 0.316 0.020 . 1 . . . . 45 . . . 7085 1 535 . 1 1 67 67 ILE HD13 H 1 0.316 0.020 . 1 . . . . 45 . . . 7085 1 536 . 1 1 67 67 ILE CD1 C 13 13.270 0.400 . 1 . . . . 45 . . . 7085 1 537 . 1 1 67 67 ILE C C 13 176.606 0.400 . 1 . . . . 45 . . . 7085 1 538 . 1 1 68 68 ARG N N 15 118.725 0.400 . 1 . . . . 46 . . . 7085 1 539 . 1 1 68 68 ARG H H 1 7.532 0.020 . 1 . . . . 46 . . . 7085 1 540 . 1 1 68 68 ARG CA C 13 59.520 0.400 . 1 . . . . 46 . . . 7085 1 541 . 1 1 68 68 ARG HA H 1 3.190 0.020 . 1 . . . . 46 . . . 7085 1 542 . 1 1 68 68 ARG CB C 13 29.940 0.400 . 1 . . . . 46 . . . 7085 1 543 . 1 1 68 68 ARG HB2 H 1 1.364 0.020 . 2 . . . . 46 . . . 7085 1 544 . 1 1 68 68 ARG HB3 H 1 0.887 0.020 . 2 . . . . 46 . . . 7085 1 545 . 1 1 68 68 ARG CG C 13 26.910 0.400 . 1 . . . . 46 . . . 7085 1 546 . 1 1 68 68 ARG HG2 H 1 1.065 0.020 . 2 . . . . 46 . . . 7085 1 547 . 1 1 68 68 ARG HG3 H 1 0.854 0.020 . 2 . . . . 46 . . . 7085 1 548 . 1 1 68 68 ARG CD C 13 43.330 0.400 . 1 . . . . 46 . . . 7085 1 549 . 1 1 68 68 ARG HD2 H 1 2.910 0.020 . 1 . . . . 46 . . . 7085 1 550 . 1 1 68 68 ARG HD3 H 1 2.910 0.020 . 1 . . . . 46 . . . 7085 1 551 . 1 1 68 68 ARG C C 13 179.353 0.400 . 1 . . . . 46 . . . 7085 1 552 . 1 1 69 69 LYS N N 15 117.585 0.400 . 1 . . . . 47 . . . 7085 1 553 . 1 1 69 69 LYS H H 1 7.727 0.020 . 1 . . . . 47 . . . 7085 1 554 . 1 1 69 69 LYS CA C 13 58.770 0.400 . 1 . . . . 47 . . . 7085 1 555 . 1 1 69 69 LYS HA H 1 4.018 0.020 . 1 . . . . 47 . . . 7085 1 556 . 1 1 69 69 LYS CB C 13 32.870 0.400 . 1 . . . . 47 . . . 7085 1 557 . 1 1 69 69 LYS HB2 H 1 1.825 0.020 . 1 . . . . 47 . . . 7085 1 558 . 1 1 69 69 LYS HB3 H 1 1.825 0.020 . 1 . . . . 47 . . . 7085 1 559 . 1 1 69 69 LYS CG C 13 25.350 0.400 . 1 . . . . 47 . . . 7085 1 560 . 1 1 69 69 LYS HG2 H 1 1.506 0.020 . 2 . . . . 47 . . . 7085 1 561 . 1 1 69 69 LYS HG3 H 1 1.402 0.020 . 2 . . . . 47 . . . 7085 1 562 . 1 1 69 69 LYS CD C 13 29.270 0.400 . 1 . . . . 47 . . . 7085 1 563 . 1 1 69 69 LYS HD2 H 1 1.611 0.020 . 1 . . . . 47 . . . 7085 1 564 . 1 1 69 69 LYS HD3 H 1 1.611 0.020 . 1 . . . . 47 . . . 7085 1 565 . 1 1 69 69 LYS CE C 13 42.060 0.400 . 1 . . . . 47 . . . 7085 1 566 . 1 1 69 69 LYS HE2 H 1 2.915 0.020 . 1 . . . . 47 . . . 7085 1 567 . 1 1 69 69 LYS HE3 H 1 2.915 0.020 . 1 . . . . 47 . . . 7085 1 568 . 1 1 69 69 LYS C C 13 178.598 0.400 . 1 . . . . 47 . . . 7085 1 569 . 1 1 70 70 SER N N 15 113.742 0.400 . 1 . . . . 48 . . . 7085 1 570 . 1 1 70 70 SER H H 1 7.923 0.020 . 1 . . . . 48 . . . 7085 1 571 . 1 1 70 70 SER CA C 13 58.690 0.400 . 1 . . . . 48 . . . 7085 1 572 . 1 1 70 70 SER HA H 1 4.513 0.020 . 1 . . . . 48 . . . 7085 1 573 . 1 1 70 70 SER CB C 13 63.460 0.400 . 1 . . . . 48 . . . 7085 1 574 . 1 1 70 70 SER HB2 H 1 3.684 0.020 . 2 . . . . 48 . . . 7085 1 575 . 1 1 70 70 SER HB3 H 1 3.448 0.020 . 2 . . . . 48 . . . 7085 1 576 . 1 1 70 70 SER C C 13 175.433 0.400 . 1 . . . . 48 . . . 7085 1 577 . 1 1 71 71 ASN N N 15 119.321 0.400 . 1 . . . . 49 . . . 7085 1 578 . 1 1 71 71 ASN H H 1 7.346 0.020 . 1 . . . . 49 . . . 7085 1 579 . 1 1 71 71 ASN CA C 13 57.320 0.400 . 1 . . . . 49 . . . 7085 1 580 . 1 1 71 71 ASN HA H 1 4.022 0.020 . 1 . . . . 49 . . . 7085 1 581 . 1 1 71 71 ASN CB C 13 39.980 0.400 . 1 . . . . 49 . . . 7085 1 582 . 1 1 71 71 ASN HB2 H 1 2.960 0.020 . 2 . . . . 49 . . . 7085 1 583 . 1 1 71 71 ASN HB3 H 1 2.785 0.020 . 2 . . . . 49 . . . 7085 1 584 . 1 1 71 71 ASN ND2 N 15 114.300 0.400 . 1 . . . . 49 . . . 7085 1 585 . 1 1 71 71 ASN HD21 H 1 7.653 0.020 . 2 . . . . 49 . . . 7085 1 586 . 1 1 71 71 ASN HD22 H 1 6.894 0.020 . 2 . . . . 49 . . . 7085 1 587 . 1 1 71 71 ASN C C 13 175.915 0.400 . 1 . . . . 49 . . . 7085 1 588 . 1 1 72 72 ALA N N 15 120.855 0.400 . 1 . . . . 50 . . . 7085 1 589 . 1 1 72 72 ALA H H 1 8.417 0.020 . 1 . . . . 50 . . . 7085 1 590 . 1 1 72 72 ALA CA C 13 53.980 0.400 . 1 . . . . 50 . . . 7085 1 591 . 1 1 72 72 ALA HA H 1 4.194 0.020 . 1 . . . . 50 . . . 7085 1 592 . 1 1 72 72 ALA HB1 H 1 1.366 0.020 . 1 . . . . 50 . . . 7085 1 593 . 1 1 72 72 ALA HB2 H 1 1.366 0.020 . 1 . . . . 50 . . . 7085 1 594 . 1 1 72 72 ALA HB3 H 1 1.366 0.020 . 1 . . . . 50 . . . 7085 1 595 . 1 1 72 72 ALA CB C 13 18.590 0.400 . 1 . . . . 50 . . . 7085 1 596 . 1 1 72 72 ALA C C 13 178.453 0.400 . 1 . . . . 50 . . . 7085 1 597 . 1 1 73 73 GLU N N 15 115.710 0.400 . 1 . . . . 51 . . . 7085 1 598 . 1 1 73 73 GLU H H 1 8.098 0.020 . 1 . . . . 51 . . . 7085 1 599 . 1 1 73 73 GLU CA C 13 55.840 0.400 . 1 . . . . 51 . . . 7085 1 600 . 1 1 73 73 GLU HA H 1 4.321 0.020 . 1 . . . . 51 . . . 7085 1 601 . 1 1 73 73 GLU CB C 13 30.300 0.400 . 1 . . . . 51 . . . 7085 1 602 . 1 1 73 73 GLU HB2 H 1 1.605 0.020 . 1 . . . . 51 . . . 7085 1 603 . 1 1 73 73 GLU HB3 H 1 1.605 0.020 . 1 . . . . 51 . . . 7085 1 604 . 1 1 73 73 GLU CG C 13 36.070 0.400 . 1 . . . . 51 . . . 7085 1 605 . 1 1 73 73 GLU HG2 H 1 2.141 0.020 . 1 . . . . 51 . . . 7085 1 606 . 1 1 73 73 GLU HG3 H 1 2.141 0.020 . 1 . . . . 51 . . . 7085 1 607 . 1 1 73 73 GLU C C 13 176.590 0.400 . 1 . . . . 51 . . . 7085 1 608 . 1 1 74 74 LEU N N 15 118.696 0.400 . 1 . . . . 52 . . . 7085 1 609 . 1 1 74 74 LEU H H 1 7.241 0.020 . 1 . . . . 52 . . . 7085 1 610 . 1 1 74 74 LEU CA C 13 54.540 0.400 . 1 . . . . 52 . . . 7085 1 611 . 1 1 74 74 LEU HA H 1 4.713 0.020 . 1 . . . . 52 . . . 7085 1 612 . 1 1 74 74 LEU CB C 13 42.730 0.400 . 1 . . . . 52 . . . 7085 1 613 . 1 1 74 74 LEU HB2 H 1 1.946 0.020 . 2 . . . . 52 . . . 7085 1 614 . 1 1 74 74 LEU HB3 H 1 1.374 0.020 . 2 . . . . 52 . . . 7085 1 615 . 1 1 74 74 LEU CG C 13 26.870 0.400 . 1 . . . . 52 . . . 7085 1 616 . 1 1 74 74 LEU HG H 1 1.744 0.020 . 1 . . . . 52 . . . 7085 1 617 . 1 1 74 74 LEU HD11 H 1 0.724 0.020 . 2 . . . . 52 . . . 7085 1 618 . 1 1 74 74 LEU HD12 H 1 0.724 0.020 . 2 . . . . 52 . . . 7085 1 619 . 1 1 74 74 LEU HD13 H 1 0.724 0.020 . 2 . . . . 52 . . . 7085 1 620 . 1 1 74 74 LEU HD21 H 1 0.551 0.020 . 2 . . . . 52 . . . 7085 1 621 . 1 1 74 74 LEU HD22 H 1 0.551 0.020 . 2 . . . . 52 . . . 7085 1 622 . 1 1 74 74 LEU HD23 H 1 0.551 0.020 . 2 . . . . 52 . . . 7085 1 623 . 1 1 74 74 LEU CD1 C 13 26.970 0.400 . 1 . . . . 52 . . . 7085 1 624 . 1 1 74 74 LEU CD2 C 13 23.800 0.400 . 1 . . . . 52 . . . 7085 1 625 . 1 1 74 74 LEU C C 13 177.666 0.400 . 1 . . . . 52 . . . 7085 1 626 . 1 1 75 75 GLY N N 15 110.724 0.400 . 1 . . . . 53 . . . 7085 1 627 . 1 1 75 75 GLY H H 1 9.401 0.020 . 1 . . . . 53 . . . 7085 1 628 . 1 1 75 75 GLY CA C 13 47.270 0.400 . 1 . . . . 53 . . . 7085 1 629 . 1 1 75 75 GLY HA2 H 1 4.237 0.020 . 2 . . . . 53 . . . 7085 1 630 . 1 1 75 75 GLY HA3 H 1 4.128 0.020 . 2 . . . . 53 . . . 7085 1 631 . 1 1 76 76 ARG CA C 13 57.650 0.400 . 1 . . . . 54 . . . 7085 1 632 . 1 1 76 76 ARG HA H 1 4.637 0.020 . 1 . . . . 54 . . . 7085 1 633 . 1 1 76 76 ARG CB C 13 31.270 0.400 . 1 . . . . 54 . . . 7085 1 634 . 1 1 76 76 ARG HB2 H 1 2.041 0.020 . 1 . . . . 54 . . . 7085 1 635 . 1 1 76 76 ARG HB3 H 1 2.041 0.020 . 1 . . . . 54 . . . 7085 1 636 . 1 1 76 76 ARG CG C 13 27.680 0.400 . 1 . . . . 54 . . . 7085 1 637 . 1 1 76 76 ARG HG2 H 1 1.797 0.020 . 1 . . . . 54 . . . 7085 1 638 . 1 1 76 76 ARG HG3 H 1 1.797 0.020 . 1 . . . . 54 . . . 7085 1 639 . 1 1 76 76 ARG CD C 13 43.500 0.400 . 1 . . . . 54 . . . 7085 1 640 . 1 1 76 76 ARG HD2 H 1 3.347 0.020 . 1 . . . . 54 . . . 7085 1 641 . 1 1 76 76 ARG HD3 H 1 3.347 0.020 . 1 . . . . 54 . . . 7085 1 642 . 1 1 76 76 ARG C C 13 176.108 0.400 . 1 . . . . 54 . . . 7085 1 643 . 1 1 77 77 LEU N N 15 119.622 0.400 . 1 . . . . 55 . . . 7085 1 644 . 1 1 77 77 LEU H H 1 8.157 0.020 . 1 . . . . 55 . . . 7085 1 645 . 1 1 77 77 LEU CA C 13 53.530 0.400 . 1 . . . . 55 . . . 7085 1 646 . 1 1 77 77 LEU HA H 1 4.833 0.020 . 1 . . . . 55 . . . 7085 1 647 . 1 1 77 77 LEU CB C 13 42.460 0.400 . 1 . . . . 55 . . . 7085 1 648 . 1 1 77 77 LEU HB2 H 1 1.815 0.020 . 2 . . . . 55 . . . 7085 1 649 . 1 1 77 77 LEU HB3 H 1 1.323 0.020 . 2 . . . . 55 . . . 7085 1 650 . 1 1 77 77 LEU CG C 13 27.020 0.400 . 1 . . . . 55 . . . 7085 1 651 . 1 1 77 77 LEU HG H 1 1.657 0.020 . 1 . . . . 55 . . . 7085 1 652 . 1 1 77 77 LEU HD11 H 1 0.934 0.020 . 2 . . . . 55 . . . 7085 1 653 . 1 1 77 77 LEU HD12 H 1 0.934 0.020 . 2 . . . . 55 . . . 7085 1 654 . 1 1 77 77 LEU HD13 H 1 0.934 0.020 . 2 . . . . 55 . . . 7085 1 655 . 1 1 77 77 LEU HD21 H 1 0.830 0.020 . 2 . . . . 55 . . . 7085 1 656 . 1 1 77 77 LEU HD22 H 1 0.830 0.020 . 2 . . . . 55 . . . 7085 1 657 . 1 1 77 77 LEU HD23 H 1 0.830 0.020 . 2 . . . . 55 . . . 7085 1 658 . 1 1 77 77 LEU CD1 C 13 25.180 0.400 . 1 . . . . 55 . . . 7085 1 659 . 1 1 77 77 LEU CD2 C 13 22.980 0.400 . 1 . . . . 55 . . . 7085 1 660 . 1 1 77 77 LEU C C 13 177.425 0.400 . 1 . . . . 55 . . . 7085 1 661 . 1 1 78 78 GLY N N 15 112.179 0.400 . 1 . . . . 56 . . . 7085 1 662 . 1 1 78 78 GLY H H 1 9.074 0.020 . 1 . . . . 56 . . . 7085 1 663 . 1 1 78 78 GLY CA C 13 46.650 0.400 . 1 . . . . 56 . . . 7085 1 664 . 1 1 78 78 GLY HA2 H 1 2.917 0.020 . 2 . . . . 56 . . . 7085 1 665 . 1 1 78 78 GLY HA3 H 1 2.844 0.020 . 2 . . . . 56 . . . 7085 1 666 . 1 1 78 78 GLY C C 13 172.269 0.400 . 1 . . . . 56 . . . 7085 1 667 . 1 1 79 79 TYR N N 15 123.275 0.400 . 1 . . . . 57 . . . 7085 1 668 . 1 1 79 79 TYR H H 1 7.890 0.020 . 1 . . . . 57 . . . 7085 1 669 . 1 1 79 79 TYR CA C 13 56.100 0.400 . 1 . . . . 57 . . . 7085 1 670 . 1 1 79 79 TYR HA H 1 4.950 0.020 . 1 . . . . 57 . . . 7085 1 671 . 1 1 79 79 TYR CB C 13 42.110 0.400 . 1 . . . . 57 . . . 7085 1 672 . 1 1 79 79 TYR HB2 H 1 2.818 0.020 . 1 . . . . 57 . . . 7085 1 673 . 1 1 79 79 TYR HB3 H 1 2.818 0.020 . 1 . . . . 57 . . . 7085 1 674 . 1 1 79 79 TYR CD1 C 13 133.200 0.400 . 1 . . . . 57 . . . 7085 1 675 . 1 1 79 79 TYR HD1 H 1 6.858 0.020 . 1 . . . . 57 . . . 7085 1 676 . 1 1 79 79 TYR CE1 C 13 118.000 0.400 . 1 . . . . 57 . . . 7085 1 677 . 1 1 79 79 TYR HE1 H 1 6.667 0.020 . 1 . . . . 57 . . . 7085 1 678 . 1 1 79 79 TYR HE2 H 1 6.667 0.020 . 1 . . . . 57 . . . 7085 1 679 . 1 1 79 79 TYR HD2 H 1 6.858 0.020 . 1 . . . . 57 . . . 7085 1 680 . 1 1 79 79 TYR C C 13 176.237 0.400 . 1 . . . . 57 . . . 7085 1 681 . 1 1 80 80 SER N N 15 123.659 0.400 . 1 . . . . 58 . . . 7085 1 682 . 1 1 80 80 SER H H 1 8.899 0.020 . 1 . . . . 58 . . . 7085 1 683 . 1 1 80 80 SER CA C 13 59.130 0.400 . 1 . . . . 58 . . . 7085 1 684 . 1 1 80 80 SER HA H 1 4.549 0.020 . 1 . . . . 58 . . . 7085 1 685 . 1 1 80 80 SER CB C 13 62.760 0.400 . 1 . . . . 58 . . . 7085 1 686 . 1 1 80 80 SER HB2 H 1 3.660 0.020 . 1 . . . . 58 . . . 7085 1 687 . 1 1 80 80 SER HB3 H 1 3.660 0.020 . 1 . . . . 58 . . . 7085 1 688 . 1 1 80 80 SER C C 13 174.726 0.400 . 1 . . . . 58 . . . 7085 1 689 . 1 1 81 81 VAL N N 15 114.520 0.400 . 1 . . . . 59 . . . 7085 1 690 . 1 1 81 81 VAL H H 1 8.201 0.020 . 1 . . . . 59 . . . 7085 1 691 . 1 1 81 81 VAL CA C 13 60.010 0.400 . 1 . . . . 59 . . . 7085 1 692 . 1 1 81 81 VAL HA H 1 4.573 0.020 . 1 . . . . 59 . . . 7085 1 693 . 1 1 81 81 VAL CB C 13 33.860 0.400 . 1 . . . . 59 . . . 7085 1 694 . 1 1 81 81 VAL HB H 1 2.485 0.020 . 1 . . . . 59 . . . 7085 1 695 . 1 1 81 81 VAL HG11 H 1 0.900 0.020 . 2 . . . . 59 . . . 7085 1 696 . 1 1 81 81 VAL HG12 H 1 0.900 0.020 . 2 . . . . 59 . . . 7085 1 697 . 1 1 81 81 VAL HG13 H 1 0.900 0.020 . 2 . . . . 59 . . . 7085 1 698 . 1 1 81 81 VAL HG21 H 1 0.625 0.020 . 2 . . . . 59 . . . 7085 1 699 . 1 1 81 81 VAL HG22 H 1 0.625 0.020 . 2 . . . . 59 . . . 7085 1 700 . 1 1 81 81 VAL HG23 H 1 0.625 0.020 . 2 . . . . 59 . . . 7085 1 701 . 1 1 81 81 VAL CG1 C 13 22.570 0.400 . 1 . . . . 59 . . . 7085 1 702 . 1 1 81 81 VAL CG2 C 13 19.240 0.400 . 1 . . . . 59 . . . 7085 1 703 . 1 1 81 81 VAL C C 13 173.393 0.400 . 1 . . . . 59 . . . 7085 1 704 . 1 1 82 82 TYR N N 15 120.061 0.400 . 1 . . . . 60 . . . 7085 1 705 . 1 1 82 82 TYR H H 1 7.445 0.020 . 1 . . . . 60 . . . 7085 1 706 . 1 1 82 82 TYR CA C 13 58.140 0.400 . 1 . . . . 60 . . . 7085 1 707 . 1 1 82 82 TYR HA H 1 4.602 0.020 . 1 . . . . 60 . . . 7085 1 708 . 1 1 82 82 TYR CB C 13 42.980 0.400 . 1 . . . . 60 . . . 7085 1 709 . 1 1 82 82 TYR HB2 H 1 3.148 0.020 . 2 . . . . 60 . . . 7085 1 710 . 1 1 82 82 TYR HB3 H 1 2.245 0.020 . 2 . . . . 60 . . . 7085 1 711 . 1 1 82 82 TYR CD1 C 13 132.700 0.400 . 1 . . . . 60 . . . 7085 1 712 . 1 1 82 82 TYR HD1 H 1 6.948 0.020 . 1 . . . . 60 . . . 7085 1 713 . 1 1 82 82 TYR CE1 C 13 118.700 0.400 . 1 . . . . 60 . . . 7085 1 714 . 1 1 82 82 TYR HE1 H 1 6.862 0.020 . 1 . . . . 60 . . . 7085 1 715 . 1 1 82 82 TYR HE2 H 1 6.862 0.020 . 1 . . . . 60 . . . 7085 1 716 . 1 1 82 82 TYR HD2 H 1 6.948 0.020 . 1 . . . . 60 . . . 7085 1 717 . 1 1 82 82 TYR C C 13 173.216 0.400 . 1 . . . . 60 . . . 7085 1 718 . 1 1 83 83 GLU N N 15 127.944 0.400 . 1 . . . . 61 . . . 7085 1 719 . 1 1 83 83 GLU H H 1 7.752 0.020 . 1 . . . . 61 . . . 7085 1 720 . 1 1 83 83 GLU CA C 13 56.540 0.400 . 1 . . . . 61 . . . 7085 1 721 . 1 1 83 83 GLU HA H 1 4.855 0.020 . 1 . . . . 61 . . . 7085 1 722 . 1 1 83 83 GLU CB C 13 32.290 0.400 . 1 . . . . 61 . . . 7085 1 723 . 1 1 83 83 GLU HB2 H 1 2.027 0.020 . 2 . . . . 61 . . . 7085 1 724 . 1 1 83 83 GLU HB3 H 1 1.659 0.020 . 2 . . . . 61 . . . 7085 1 725 . 1 1 83 83 GLU CG C 13 36.020 0.400 . 1 . . . . 61 . . . 7085 1 726 . 1 1 83 83 GLU HG2 H 1 2.184 0.020 . 2 . . . . 61 . . . 7085 1 727 . 1 1 83 83 GLU HG3 H 1 2.111 0.020 . 2 . . . . 61 . . . 7085 1 728 . 1 1 83 83 GLU C C 13 173.602 0.400 . 1 . . . . 61 . . . 7085 1 729 . 1 1 84 84 ASP N N 15 127.163 0.400 . 1 . . . . 62 . . . 7085 1 730 . 1 1 84 84 ASP H H 1 8.764 0.020 . 1 . . . . 62 . . . 7085 1 731 . 1 1 84 84 ASP CA C 13 52.730 0.400 . 1 . . . . 62 . . . 7085 1 732 . 1 1 84 84 ASP HA H 1 4.564 0.020 . 1 . . . . 62 . . . 7085 1 733 . 1 1 84 84 ASP CB C 13 41.330 0.400 . 1 . . . . 62 . . . 7085 1 734 . 1 1 84 84 ASP HB2 H 1 3.312 0.020 . 2 . . . . 62 . . . 7085 1 735 . 1 1 84 84 ASP HB3 H 1 2.651 0.020 . 2 . . . . 62 . . . 7085 1 736 . 1 1 84 84 ASP C C 13 175.465 0.400 . 1 . . . . 62 . . . 7085 1 737 . 1 1 85 85 ALA N N 15 117.522 0.400 . 1 . . . . 63 . . . 7085 1 738 . 1 1 85 85 ALA H H 1 8.140 0.020 . 1 . . . . 63 . . . 7085 1 739 . 1 1 85 85 ALA CA C 13 55.170 0.400 . 1 . . . . 63 . . . 7085 1 740 . 1 1 85 85 ALA HA H 1 4.055 0.020 . 1 . . . . 63 . . . 7085 1 741 . 1 1 85 85 ALA HB1 H 1 1.411 0.020 . 1 . . . . 63 . . . 7085 1 742 . 1 1 85 85 ALA HB2 H 1 1.411 0.020 . 1 . . . . 63 . . . 7085 1 743 . 1 1 85 85 ALA HB3 H 1 1.411 0.020 . 1 . . . . 63 . . . 7085 1 744 . 1 1 85 85 ALA CB C 13 18.900 0.400 . 1 . . . . 63 . . . 7085 1 745 . 1 1 85 85 ALA C C 13 178.084 0.400 . 1 . . . . 63 . . . 7085 1 746 . 1 1 86 86 GLN N N 15 113.898 0.400 . 1 . . . . 64 . . . 7085 1 747 . 1 1 86 86 GLN H H 1 8.800 0.020 . 1 . . . . 64 . . . 7085 1 748 . 1 1 86 86 GLN CA C 13 57.130 0.400 . 1 . . . . 64 . . . 7085 1 749 . 1 1 86 86 GLN HA H 1 4.310 0.020 . 1 . . . . 64 . . . 7085 1 750 . 1 1 86 86 GLN CB C 13 32.270 0.400 . 1 . . . . 64 . . . 7085 1 751 . 1 1 86 86 GLN HB2 H 1 1.413 0.020 . 2 . . . . 64 . . . 7085 1 752 . 1 1 86 86 GLN HB3 H 1 1.078 0.020 . 2 . . . . 64 . . . 7085 1 753 . 1 1 86 86 GLN CG C 13 34.500 0.400 . 1 . . . . 64 . . . 7085 1 754 . 1 1 86 86 GLN HG2 H 1 1.934 0.020 . 1 . . . . 64 . . . 7085 1 755 . 1 1 86 86 GLN HG3 H 1 1.934 0.020 . 1 . . . . 64 . . . 7085 1 756 . 1 1 86 86 GLN NE2 N 15 111.500 0.400 . 1 . . . . 64 . . . 7085 1 757 . 1 1 86 86 GLN HE21 H 1 7.414 0.020 . 2 . . . . 64 . . . 7085 1 758 . 1 1 86 86 GLN HE22 H 1 6.770 0.020 . 2 . . . . 64 . . . 7085 1 759 . 1 1 86 86 GLN C C 13 176.237 0.400 . 1 . . . . 64 . . . 7085 1 760 . 1 1 87 87 TYR N N 15 120.775 0.400 . 1 . . . . 65 . . . 7085 1 761 . 1 1 87 87 TYR H H 1 9.315 0.020 . 1 . . . . 65 . . . 7085 1 762 . 1 1 87 87 TYR CA C 13 56.820 0.400 . 1 . . . . 65 . . . 7085 1 763 . 1 1 87 87 TYR HA H 1 5.773 0.020 . 1 . . . . 65 . . . 7085 1 764 . 1 1 87 87 TYR CB C 13 43.820 0.400 . 1 . . . . 65 . . . 7085 1 765 . 1 1 87 87 TYR HB2 H 1 3.206 0.020 . 2 . . . . 65 . . . 7085 1 766 . 1 1 87 87 TYR HB3 H 1 2.795 0.020 . 2 . . . . 65 . . . 7085 1 767 . 1 1 87 87 TYR CD1 C 13 133.400 0.400 . 1 . . . . 65 . . . 7085 1 768 . 1 1 87 87 TYR HD1 H 1 7.123 0.020 . 1 . . . . 65 . . . 7085 1 769 . 1 1 87 87 TYR CE1 C 13 117.800 0.400 . 1 . . . . 65 . . . 7085 1 770 . 1 1 87 87 TYR HE1 H 1 6.706 0.020 . 1 . . . . 65 . . . 7085 1 771 . 1 1 87 87 TYR HE2 H 1 6.706 0.020 . 1 . . . . 65 . . . 7085 1 772 . 1 1 87 87 TYR HD2 H 1 7.123 0.020 . 1 . . . . 65 . . . 7085 1 773 . 1 1 87 87 TYR C C 13 173.907 0.400 . 1 . . . . 65 . . . 7085 1 774 . 1 1 88 88 ILE N N 15 118.196 0.400 . 1 . . . . 66 . . . 7085 1 775 . 1 1 88 88 ILE H H 1 8.854 0.020 . 1 . . . . 66 . . . 7085 1 776 . 1 1 88 88 ILE CA C 13 59.660 0.400 . 1 . . . . 66 . . . 7085 1 777 . 1 1 88 88 ILE HA H 1 4.970 0.020 . 1 . . . . 66 . . . 7085 1 778 . 1 1 88 88 ILE CB C 13 41.960 0.400 . 1 . . . . 66 . . . 7085 1 779 . 1 1 88 88 ILE HB H 1 1.607 0.020 . 1 . . . . 66 . . . 7085 1 780 . 1 1 88 88 ILE HG21 H 1 0.720 0.020 . 1 . . . . 66 . . . 7085 1 781 . 1 1 88 88 ILE HG22 H 1 0.720 0.020 . 1 . . . . 66 . . . 7085 1 782 . 1 1 88 88 ILE HG23 H 1 0.720 0.020 . 1 . . . . 66 . . . 7085 1 783 . 1 1 88 88 ILE CG2 C 13 16.840 0.400 . 1 . . . . 66 . . . 7085 1 784 . 1 1 88 88 ILE CG1 C 13 28.260 0.400 . 1 . . . . 66 . . . 7085 1 785 . 1 1 88 88 ILE HG12 H 1 1.670 0.020 . 2 . . . . 66 . . . 7085 1 786 . 1 1 88 88 ILE HG13 H 1 0.886 0.020 . 2 . . . . 66 . . . 7085 1 787 . 1 1 88 88 ILE HD11 H 1 0.893 0.020 . 1 . . . . 66 . . . 7085 1 788 . 1 1 88 88 ILE HD12 H 1 0.893 0.020 . 1 . . . . 66 . . . 7085 1 789 . 1 1 88 88 ILE HD13 H 1 0.893 0.020 . 1 . . . . 66 . . . 7085 1 790 . 1 1 88 88 ILE CD1 C 13 14.060 0.400 . 1 . . . . 66 . . . 7085 1 791 . 1 1 88 88 ILE C C 13 174.967 0.400 . 1 . . . . 66 . . . 7085 1 792 . 1 1 89 89 GLY N N 15 112.007 0.400 . 1 . . . . 67 . . . 7085 1 793 . 1 1 89 89 GLY H H 1 9.224 0.020 . 1 . . . . 67 . . . 7085 1 794 . 1 1 89 89 GLY CA C 13 44.770 0.400 . 1 . . . . 67 . . . 7085 1 795 . 1 1 89 89 GLY HA2 H 1 4.923 0.020 . 2 . . . . 67 . . . 7085 1 796 . 1 1 89 89 GLY HA3 H 1 2.503 0.020 . 2 . . . . 67 . . . 7085 1 797 . 1 1 89 89 GLY C C 13 171.722 0.400 . 1 . . . . 67 . . . 7085 1 798 . 1 1 90 90 HIS N N 15 124.254 0.400 . 1 . . . . 68 . . . 7085 1 799 . 1 1 90 90 HIS H H 1 8.827 0.020 . 1 . . . . 68 . . . 7085 1 800 . 1 1 90 90 HIS CA C 13 56.020 0.400 . 1 . . . . 68 . . . 7085 1 801 . 1 1 90 90 HIS HA H 1 4.933 0.020 . 1 . . . . 68 . . . 7085 1 802 . 1 1 90 90 HIS CB C 13 34.700 0.400 . 1 . . . . 68 . . . 7085 1 803 . 1 1 90 90 HIS HB2 H 1 3.113 0.020 . 2 . . . . 68 . . . 7085 1 804 . 1 1 90 90 HIS HB3 H 1 2.523 0.020 . 2 . . . . 68 . . . 7085 1 805 . 1 1 90 90 HIS CE1 C 13 138.400 0.400 . 1 . . . . 68 . . . 7085 1 806 . 1 1 90 90 HIS HD2 H 1 6.710 0.020 . 1 . . . . 68 . . . 7085 1 807 . 1 1 90 90 HIS HE1 H 1 7.548 0.020 . 1 . . . . 68 . . . 7085 1 808 . 1 1 90 90 HIS C C 13 173.570 0.400 . 1 . . . . 68 . . . 7085 1 809 . 1 1 91 91 ALA N N 15 124.598 0.400 . 1 . . . . 69 . . . 7085 1 810 . 1 1 91 91 ALA H H 1 9.476 0.020 . 1 . . . . 69 . . . 7085 1 811 . 1 1 91 91 ALA CA C 13 50.420 0.400 . 1 . . . . 69 . . . 7085 1 812 . 1 1 91 91 ALA HA H 1 5.701 0.020 . 1 . . . . 69 . . . 7085 1 813 . 1 1 91 91 ALA HB1 H 1 1.360 0.020 . 1 . . . . 69 . . . 7085 1 814 . 1 1 91 91 ALA HB2 H 1 1.360 0.020 . 1 . . . . 69 . . . 7085 1 815 . 1 1 91 91 ALA HB3 H 1 1.360 0.020 . 1 . . . . 69 . . . 7085 1 816 . 1 1 91 91 ALA CB C 13 23.590 0.400 . 1 . . . . 69 . . . 7085 1 817 . 1 1 91 91 ALA C C 13 176.397 0.400 . 1 . . . . 69 . . . 7085 1 818 . 1 1 92 92 PHE N N 15 119.958 0.400 . 1 . . . . 70 . . . 7085 1 819 . 1 1 92 92 PHE H H 1 9.602 0.020 . 1 . . . . 70 . . . 7085 1 820 . 1 1 92 92 PHE CA C 13 57.360 0.400 . 1 . . . . 70 . . . 7085 1 821 . 1 1 92 92 PHE HA H 1 5.093 0.020 . 1 . . . . 70 . . . 7085 1 822 . 1 1 92 92 PHE CB C 13 43.960 0.400 . 1 . . . . 70 . . . 7085 1 823 . 1 1 92 92 PHE HB2 H 1 3.363 0.020 . 2 . . . . 70 . . . 7085 1 824 . 1 1 92 92 PHE HB3 H 1 2.799 0.020 . 2 . . . . 70 . . . 7085 1 825 . 1 1 92 92 PHE CD1 C 13 133.200 0.400 . 1 . . . . 70 . . . 7085 1 826 . 1 1 92 92 PHE HD1 H 1 7.529 0.020 . 1 . . . . 70 . . . 7085 1 827 . 1 1 92 92 PHE CE1 C 13 131.500 0.400 . 1 . . . . 70 . . . 7085 1 828 . 1 1 92 92 PHE HE1 H 1 7.464 0.020 . 1 . . . . 70 . . . 7085 1 829 . 1 1 92 92 PHE CZ C 13 128.300 0.400 . 1 . . . . 70 . . . 7085 1 830 . 1 1 92 92 PHE HZ H 1 6.946 0.020 . 1 . . . . 70 . . . 7085 1 831 . 1 1 92 92 PHE HE2 H 1 7.464 0.020 . 1 . . . . 70 . . . 7085 1 832 . 1 1 92 92 PHE HD2 H 1 7.529 0.020 . 1 . . . . 70 . . . 7085 1 833 . 1 1 92 92 PHE C C 13 174.421 0.400 . 1 . . . . 70 . . . 7085 1 834 . 1 1 93 93 LYS N N 15 121.966 0.400 . 1 . . . . 71 . . . 7085 1 835 . 1 1 93 93 LYS H H 1 8.757 0.020 . 1 . . . . 71 . . . 7085 1 836 . 1 1 93 93 LYS CA C 13 55.700 0.400 . 1 . . . . 71 . . . 7085 1 837 . 1 1 93 93 LYS HA H 1 5.131 0.020 . 1 . . . . 71 . . . 7085 1 838 . 1 1 93 93 LYS CB C 13 35.410 0.400 . 1 . . . . 71 . . . 7085 1 839 . 1 1 93 93 LYS HB2 H 1 1.720 0.020 . 2 . . . . 71 . . . 7085 1 840 . 1 1 93 93 LYS HB3 H 1 1.498 0.020 . 2 . . . . 71 . . . 7085 1 841 . 1 1 93 93 LYS CG C 13 25.050 0.400 . 1 . . . . 71 . . . 7085 1 842 . 1 1 93 93 LYS HG2 H 1 1.131 0.020 . 2 . . . . 71 . . . 7085 1 843 . 1 1 93 93 LYS HG3 H 1 0.933 0.020 . 2 . . . . 71 . . . 7085 1 844 . 1 1 93 93 LYS CD C 13 29.760 0.400 . 1 . . . . 71 . . . 7085 1 845 . 1 1 93 93 LYS HD2 H 1 1.588 0.020 . 1 . . . . 71 . . . 7085 1 846 . 1 1 93 93 LYS HD3 H 1 1.588 0.020 . 1 . . . . 71 . . . 7085 1 847 . 1 1 93 93 LYS CE C 13 42.000 0.400 . 1 . . . . 71 . . . 7085 1 848 . 1 1 93 93 LYS HE2 H 1 2.815 0.020 . 2 . . . . 71 . . . 7085 1 849 . 1 1 93 93 LYS HE3 H 1 2.617 0.020 . 2 . . . . 71 . . . 7085 1 850 . 1 1 93 93 LYS C C 13 175.369 0.400 . 1 . . . . 71 . . . 7085 1 851 . 1 1 94 94 LYS N N 15 127.518 0.400 . 1 . . . . 72 . . . 7085 1 852 . 1 1 94 94 LYS H H 1 8.655 0.020 . 1 . . . . 72 . . . 7085 1 853 . 1 1 94 94 LYS CA C 13 55.670 0.400 . 1 . . . . 72 . . . 7085 1 854 . 1 1 94 94 LYS HA H 1 4.438 0.020 . 1 . . . . 72 . . . 7085 1 855 . 1 1 94 94 LYS CB C 13 35.130 0.400 . 1 . . . . 72 . . . 7085 1 856 . 1 1 94 94 LYS HB2 H 1 1.673 0.020 . 2 . . . . 72 . . . 7085 1 857 . 1 1 94 94 LYS HB3 H 1 1.443 0.020 . 2 . . . . 72 . . . 7085 1 858 . 1 1 94 94 LYS CG C 13 24.630 0.400 . 1 . . . . 72 . . . 7085 1 859 . 1 1 94 94 LYS HG2 H 1 1.382 0.020 . 2 . . . . 72 . . . 7085 1 860 . 1 1 94 94 LYS HG3 H 1 1.214 0.020 . 2 . . . . 72 . . . 7085 1 861 . 1 1 94 94 LYS CD C 13 29.470 0.400 . 1 . . . . 72 . . . 7085 1 862 . 1 1 94 94 LYS HD2 H 1 1.673 0.020 . 1 . . . . 72 . . . 7085 1 863 . 1 1 94 94 LYS HD3 H 1 1.673 0.020 . 1 . . . . 72 . . . 7085 1 864 . 1 1 94 94 LYS CE C 13 41.970 0.400 . 1 . . . . 72 . . . 7085 1 865 . 1 1 94 94 LYS HE2 H 1 2.946 0.020 . 1 . . . . 72 . . . 7085 1 866 . 1 1 94 94 LYS HE3 H 1 2.946 0.020 . 1 . . . . 72 . . . 7085 1 867 . 1 1 95 95 ALA H H 1 8.667 0.020 . 1 . . . . 73 . . . 7085 1 868 . 1 1 95 95 ALA CA C 13 53.450 0.400 . 1 . . . . 73 . . . 7085 1 869 . 1 1 95 95 ALA HA H 1 3.928 0.020 . 1 . . . . 73 . . . 7085 1 870 . 1 1 95 95 ALA HB1 H 1 1.340 0.020 . 1 . . . . 73 . . . 7085 1 871 . 1 1 95 95 ALA HB2 H 1 1.340 0.020 . 1 . . . . 73 . . . 7085 1 872 . 1 1 95 95 ALA HB3 H 1 1.340 0.020 . 1 . . . . 73 . . . 7085 1 873 . 1 1 95 95 ALA CB C 13 17.110 0.400 . 1 . . . . 73 . . . 7085 1 874 . 1 1 95 95 ALA C C 13 176.799 0.400 . 1 . . . . 73 . . . 7085 1 875 . 1 1 96 96 GLY N N 15 107.735 0.400 . 1 . . . . 74 . . . 7085 1 876 . 1 1 96 96 GLY H H 1 8.402 0.020 . 1 . . . . 74 . . . 7085 1 877 . 1 1 96 96 GLY CA C 13 45.470 0.400 . 1 . . . . 74 . . . 7085 1 878 . 1 1 96 96 GLY HA2 H 1 3.839 0.020 . 2 . . . . 74 . . . 7085 1 879 . 1 1 96 96 GLY HA3 H 1 3.578 0.020 . 2 . . . . 74 . . . 7085 1 880 . 1 1 96 96 GLY C C 13 172.847 0.400 . 1 . . . . 74 . . . 7085 1 881 . 1 1 97 97 HIS N N 15 117.490 0.400 . 1 . . . . 75 . . . 7085 1 882 . 1 1 97 97 HIS H H 1 7.726 0.020 . 1 . . . . 75 . . . 7085 1 883 . 1 1 97 97 HIS CA C 13 53.360 0.400 . 1 . . . . 75 . . . 7085 1 884 . 1 1 97 97 HIS HA H 1 4.898 0.020 . 1 . . . . 75 . . . 7085 1 885 . 1 1 97 97 HIS CB C 13 33.160 0.400 . 1 . . . . 75 . . . 7085 1 886 . 1 1 97 97 HIS HB2 H 1 3.121 0.020 . 2 . . . . 75 . . . 7085 1 887 . 1 1 97 97 HIS HB3 H 1 2.996 0.020 . 2 . . . . 75 . . . 7085 1 888 . 1 1 97 97 HIS CD2 C 13 119.100 0.400 . 1 . . . . 75 . . . 7085 1 889 . 1 1 97 97 HIS CE1 C 13 138.600 0.400 . 1 . . . . 75 . . . 7085 1 890 . 1 1 97 97 HIS HD2 H 1 6.704 0.020 . 1 . . . . 75 . . . 7085 1 891 . 1 1 97 97 HIS HE1 H 1 7.741 0.020 . 1 . . . . 75 . . . 7085 1 892 . 1 1 97 97 HIS C C 13 173.747 0.400 . 1 . . . . 75 . . . 7085 1 893 . 1 1 98 98 PHE N N 15 118.196 0.400 . 1 . . . . 76 . . . 7085 1 894 . 1 1 98 98 PHE H H 1 8.880 0.020 . 1 . . . . 76 . . . 7085 1 895 . 1 1 98 98 PHE CA C 13 56.600 0.400 . 1 . . . . 76 . . . 7085 1 896 . 1 1 98 98 PHE HA H 1 5.514 0.020 . 1 . . . . 76 . . . 7085 1 897 . 1 1 98 98 PHE CB C 13 41.770 0.400 . 1 . . . . 76 . . . 7085 1 898 . 1 1 98 98 PHE HB2 H 1 2.983 0.020 . 2 . . . . 76 . . . 7085 1 899 . 1 1 98 98 PHE HB3 H 1 2.906 0.020 . 2 . . . . 76 . . . 7085 1 900 . 1 1 98 98 PHE CD1 C 13 132.000 0.400 . 1 . . . . 76 . . . 7085 1 901 . 1 1 98 98 PHE HD1 H 1 7.008 0.020 . 1 . . . . 76 . . . 7085 1 902 . 1 1 98 98 PHE CE1 C 13 131.800 0.400 . 1 . . . . 76 . . . 7085 1 903 . 1 1 98 98 PHE HE1 H 1 7.145 0.020 . 1 . . . . 76 . . . 7085 1 904 . 1 1 98 98 PHE CZ C 13 129.900 0.400 . 1 . . . . 76 . . . 7085 1 905 . 1 1 98 98 PHE HZ H 1 7.369 0.020 . 1 . . . . 76 . . . 7085 1 906 . 1 1 98 98 PHE HE2 H 1 7.145 0.020 . 1 . . . . 76 . . . 7085 1 907 . 1 1 98 98 PHE HD2 H 1 7.008 0.020 . 1 . . . . 76 . . . 7085 1 908 . 1 1 98 98 PHE C C 13 174.566 0.400 . 1 . . . . 76 . . . 7085 1 909 . 1 1 99 99 ILE N N 15 123.447 0.400 . 1 . . . . 77 . . . 7085 1 910 . 1 1 99 99 ILE H H 1 9.175 0.020 . 1 . . . . 77 . . . 7085 1 911 . 1 1 99 99 ILE CA C 13 59.430 0.400 . 1 . . . . 77 . . . 7085 1 912 . 1 1 99 99 ILE HA H 1 5.339 0.020 . 1 . . . . 77 . . . 7085 1 913 . 1 1 99 99 ILE CB C 13 42.320 0.400 . 1 . . . . 77 . . . 7085 1 914 . 1 1 99 99 ILE HB H 1 1.481 0.020 . 1 . . . . 77 . . . 7085 1 915 . 1 1 99 99 ILE HG21 H 1 0.524 0.020 . 1 . . . . 77 . . . 7085 1 916 . 1 1 99 99 ILE HG22 H 1 0.524 0.020 . 1 . . . . 77 . . . 7085 1 917 . 1 1 99 99 ILE HG23 H 1 0.524 0.020 . 1 . . . . 77 . . . 7085 1 918 . 1 1 99 99 ILE CG2 C 13 16.990 0.400 . 1 . . . . 77 . . . 7085 1 919 . 1 1 99 99 ILE CG1 C 13 28.260 0.400 . 1 . . . . 77 . . . 7085 1 920 . 1 1 99 99 ILE HG12 H 1 1.477 0.020 . 2 . . . . 77 . . . 7085 1 921 . 1 1 99 99 ILE HG13 H 1 0.838 0.020 . 2 . . . . 77 . . . 7085 1 922 . 1 1 99 99 ILE HD11 H 1 0.827 0.020 . 1 . . . . 77 . . . 7085 1 923 . 1 1 99 99 ILE HD12 H 1 0.827 0.020 . 1 . . . . 77 . . . 7085 1 924 . 1 1 99 99 ILE HD13 H 1 0.827 0.020 . 1 . . . . 77 . . . 7085 1 925 . 1 1 99 99 ILE CD1 C 13 15.070 0.400 . 1 . . . . 77 . . . 7085 1 926 . 1 1 99 99 ILE C C 13 174.518 0.400 . 1 . . . . 77 . . . 7085 1 927 . 1 1 100 100 VAL N N 15 125.709 0.400 . 1 . . . . 78 . . . 7085 1 928 . 1 1 100 100 VAL H H 1 9.249 0.020 . 1 . . . . 78 . . . 7085 1 929 . 1 1 100 100 VAL CA C 13 59.480 0.400 . 1 . . . . 78 . . . 7085 1 930 . 1 1 100 100 VAL HA H 1 5.044 0.020 . 1 . . . . 78 . . . 7085 1 931 . 1 1 100 100 VAL CB C 13 33.900 0.400 . 1 . . . . 78 . . . 7085 1 932 . 1 1 100 100 VAL HB H 1 1.869 0.020 . 1 . . . . 78 . . . 7085 1 933 . 1 1 100 100 VAL HG11 H 1 0.089 0.020 . 2 . . . . 78 . . . 7085 1 934 . 1 1 100 100 VAL HG12 H 1 0.089 0.020 . 2 . . . . 78 . . . 7085 1 935 . 1 1 100 100 VAL HG13 H 1 0.089 0.020 . 2 . . . . 78 . . . 7085 1 936 . 1 1 100 100 VAL HG21 H 1 0.919 0.020 . 2 . . . . 78 . . . 7085 1 937 . 1 1 100 100 VAL HG22 H 1 0.919 0.020 . 2 . . . . 78 . . . 7085 1 938 . 1 1 100 100 VAL HG23 H 1 0.919 0.020 . 2 . . . . 78 . . . 7085 1 939 . 1 1 100 100 VAL CG1 C 13 21.540 0.400 . 1 . . . . 78 . . . 7085 1 940 . 1 1 100 100 VAL CG2 C 13 21.820 0.400 . 1 . . . . 78 . . . 7085 1 941 . 1 1 100 100 VAL C C 13 175.241 0.400 . 1 . . . . 78 . . . 7085 1 942 . 1 1 101 101 TYR N N 15 122.892 0.400 . 1 . . . . 79 . . . 7085 1 943 . 1 1 101 101 TYR H H 1 8.938 0.020 . 1 . . . . 79 . . . 7085 1 944 . 1 1 101 101 TYR CA C 13 57.040 0.400 . 1 . . . . 79 . . . 7085 1 945 . 1 1 101 101 TYR HA H 1 5.207 0.020 . 1 . . . . 79 . . . 7085 1 946 . 1 1 101 101 TYR CB C 13 42.650 0.400 . 1 . . . . 79 . . . 7085 1 947 . 1 1 101 101 TYR HB2 H 1 2.930 0.020 . 2 . . . . 79 . . . 7085 1 948 . 1 1 101 101 TYR HB3 H 1 2.778 0.020 . 2 . . . . 79 . . . 7085 1 949 . 1 1 101 101 TYR CD1 C 13 132.500 0.400 . 1 . . . . 79 . . . 7085 1 950 . 1 1 101 101 TYR HD1 H 1 7.069 0.020 . 1 . . . . 79 . . . 7085 1 951 . 1 1 101 101 TYR CE1 C 13 118.300 0.400 . 1 . . . . 79 . . . 7085 1 952 . 1 1 101 101 TYR HE1 H 1 6.498 0.020 . 1 . . . . 79 . . . 7085 1 953 . 1 1 101 101 TYR HE2 H 1 6.498 0.020 . 1 . . . . 79 . . . 7085 1 954 . 1 1 101 101 TYR HD2 H 1 7.069 0.020 . 1 . . . . 79 . . . 7085 1 955 . 1 1 101 101 TYR C C 13 175.706 0.400 . 1 . . . . 79 . . . 7085 1 956 . 1 1 102 102 PHE N N 15 120.883 0.400 . 1 . . . . 80 . . . 7085 1 957 . 1 1 102 102 PHE H H 1 8.566 0.020 . 1 . . . . 80 . . . 7085 1 958 . 1 1 102 102 PHE CA C 13 56.500 0.400 . 1 . . . . 80 . . . 7085 1 959 . 1 1 102 102 PHE HA H 1 5.822 0.020 . 1 . . . . 80 . . . 7085 1 960 . 1 1 102 102 PHE CB C 13 40.720 0.400 . 1 . . . . 80 . . . 7085 1 961 . 1 1 102 102 PHE HB2 H 1 2.365 0.020 . 2 . . . . 80 . . . 7085 1 962 . 1 1 102 102 PHE HB3 H 1 2.255 0.020 . 2 . . . . 80 . . . 7085 1 963 . 1 1 102 102 PHE CD1 C 13 130.700 0.400 . 1 . . . . 80 . . . 7085 1 964 . 1 1 102 102 PHE HD1 H 1 6.648 0.020 . 1 . . . . 80 . . . 7085 1 965 . 1 1 102 102 PHE CZ C 13 128.700 0.400 . 1 . . . . 80 . . . 7085 1 966 . 1 1 102 102 PHE HZ H 1 6.664 0.020 . 1 . . . . 80 . . . 7085 1 967 . 1 1 102 102 PHE HD2 H 1 6.648 0.020 . 1 . . . . 80 . . . 7085 1 968 . 1 1 102 102 PHE C C 13 175.208 0.400 . 1 . . . . 80 . . . 7085 1 969 . 1 1 103 103 THR N N 15 114.506 0.400 . 1 . . . . 81 . . . 7085 1 970 . 1 1 103 103 THR H H 1 9.749 0.020 . 1 . . . . 81 . . . 7085 1 971 . 1 1 103 103 THR CA C 13 57.880 0.400 . 1 . . . . 81 . . . 7085 1 972 . 1 1 103 103 THR HA H 1 5.298 0.020 . 1 . . . . 81 . . . 7085 1 973 . 1 1 103 103 THR CB C 13 69.650 0.400 . 1 . . . . 81 . . . 7085 1 974 . 1 1 103 103 THR HB H 1 4.375 0.020 . 1 . . . . 81 . . . 7085 1 975 . 1 1 103 103 THR HG21 H 1 1.253 0.020 . 1 . . . . 81 . . . 7085 1 976 . 1 1 103 103 THR HG22 H 1 1.253 0.020 . 1 . . . . 81 . . . 7085 1 977 . 1 1 103 103 THR HG23 H 1 1.253 0.020 . 1 . . . . 81 . . . 7085 1 978 . 1 1 103 103 THR CG2 C 13 23.330 0.400 . 1 . . . . 81 . . . 7085 1 979 . 1 1 104 104 PRO CD C 13 51.460 0.400 . 1 . . . . 82 . . . 7085 1 980 . 1 1 104 104 PRO CA C 13 62.370 0.400 . 1 . . . . 82 . . . 7085 1 981 . 1 1 104 104 PRO HA H 1 5.196 0.020 . 1 . . . . 82 . . . 7085 1 982 . 1 1 104 104 PRO CB C 13 32.220 0.400 . 1 . . . . 82 . . . 7085 1 983 . 1 1 104 104 PRO HB2 H 1 2.526 0.020 . 2 . . . . 82 . . . 7085 1 984 . 1 1 104 104 PRO HB3 H 1 2.157 0.020 . 2 . . . . 82 . . . 7085 1 985 . 1 1 104 104 PRO CG C 13 28.190 0.400 . 1 . . . . 82 . . . 7085 1 986 . 1 1 104 104 PRO HG2 H 1 2.423 0.020 . 2 . . . . 82 . . . 7085 1 987 . 1 1 104 104 PRO HG3 H 1 2.263 0.020 . 2 . . . . 82 . . . 7085 1 988 . 1 1 104 104 PRO HD2 H 1 4.191 0.020 . 2 . . . . 82 . . . 7085 1 989 . 1 1 104 104 PRO HD3 H 1 3.934 0.020 . 2 . . . . 82 . . . 7085 1 990 . 1 1 104 104 PRO C C 13 178.004 0.400 . 1 . . . . 82 . . . 7085 1 991 . 1 1 105 105 LYS N N 15 124.110 0.400 . 1 . . . . 83 . . . 7085 1 992 . 1 1 105 105 LYS H H 1 8.451 0.020 . 1 . . . . 83 . . . 7085 1 993 . 1 1 105 105 LYS CA C 13 57.510 0.400 . 1 . . . . 83 . . . 7085 1 994 . 1 1 105 105 LYS HA H 1 4.218 0.020 . 1 . . . . 83 . . . 7085 1 995 . 1 1 105 105 LYS CB C 13 33.170 0.400 . 1 . . . . 83 . . . 7085 1 996 . 1 1 105 105 LYS HB2 H 1 1.733 0.020 . 2 . . . . 83 . . . 7085 1 997 . 1 1 105 105 LYS HB3 H 1 1.464 0.020 . 2 . . . . 83 . . . 7085 1 998 . 1 1 105 105 LYS CG C 13 26.160 0.400 . 1 . . . . 83 . . . 7085 1 999 . 1 1 105 105 LYS HG2 H 1 1.341 0.020 . 2 . . . . 83 . . . 7085 1 1000 . 1 1 105 105 LYS HG3 H 1 1.269 0.020 . 2 . . . . 83 . . . 7085 1 1001 . 1 1 105 105 LYS CD C 13 29.630 0.400 . 1 . . . . 83 . . . 7085 1 1002 . 1 1 105 105 LYS HD2 H 1 1.589 0.020 . 1 . . . . 83 . . . 7085 1 1003 . 1 1 105 105 LYS HD3 H 1 1.589 0.020 . 1 . . . . 83 . . . 7085 1 1004 . 1 1 105 105 LYS CE C 13 41.810 0.400 . 1 . . . . 83 . . . 7085 1 1005 . 1 1 105 105 LYS HE2 H 1 2.812 0.020 . 1 . . . . 83 . . . 7085 1 1006 . 1 1 105 105 LYS HE3 H 1 2.812 0.020 . 1 . . . . 83 . . . 7085 1 1007 . 1 1 105 105 LYS C C 13 176.301 0.400 . 1 . . . . 83 . . . 7085 1 1008 . 1 1 106 106 ASN N N 15 119.109 0.400 . 1 . . . . 84 . . . 7085 1 1009 . 1 1 106 106 ASN H H 1 8.566 0.020 . 1 . . . . 84 . . . 7085 1 1010 . 1 1 106 106 ASN CA C 13 52.790 0.400 . 1 . . . . 84 . . . 7085 1 1011 . 1 1 106 106 ASN HA H 1 4.738 0.020 . 1 . . . . 84 . . . 7085 1 1012 . 1 1 106 106 ASN CB C 13 39.080 0.400 . 1 . . . . 84 . . . 7085 1 1013 . 1 1 106 106 ASN HB2 H 1 2.837 0.020 . 2 . . . . 84 . . . 7085 1 1014 . 1 1 106 106 ASN HB3 H 1 2.789 0.020 . 2 . . . . 84 . . . 7085 1 1015 . 1 1 106 106 ASN ND2 N 15 113.100 0.400 . 1 . . . . 84 . . . 7085 1 1016 . 1 1 106 106 ASN HD21 H 1 7.649 0.020 . 2 . . . . 84 . . . 7085 1 1017 . 1 1 106 106 ASN HD22 H 1 6.983 0.020 . 2 . . . . 84 . . . 7085 1 1018 . 1 1 106 106 ASN C C 13 175.080 0.400 . 1 . . . . 84 . . . 7085 1 1019 . 1 1 107 107 LYS N N 15 122.348 0.400 . 1 . . . . 85 . . . 7085 1 1020 . 1 1 107 107 LYS H H 1 8.457 0.020 . 1 . . . . 85 . . . 7085 1 1021 . 1 1 107 107 LYS CA C 13 56.920 0.400 . 1 . . . . 85 . . . 7085 1 1022 . 1 1 107 107 LYS HA H 1 4.311 0.020 . 1 . . . . 85 . . . 7085 1 1023 . 1 1 107 107 LYS CB C 13 32.990 0.400 . 1 . . . . 85 . . . 7085 1 1024 . 1 1 107 107 LYS HB2 H 1 1.838 0.020 . 2 . . . . 85 . . . 7085 1 1025 . 1 1 107 107 LYS HB3 H 1 1.718 0.020 . 2 . . . . 85 . . . 7085 1 1026 . 1 1 107 107 LYS CG C 13 24.850 0.400 . 1 . . . . 85 . . . 7085 1 1027 . 1 1 107 107 LYS HG2 H 1 1.453 0.020 . 1 . . . . 85 . . . 7085 1 1028 . 1 1 107 107 LYS HG3 H 1 1.453 0.020 . 1 . . . . 85 . . . 7085 1 1029 . 1 1 107 107 LYS C C 13 176.188 0.400 . 1 . . . . 85 . . . 7085 1 1030 . 1 1 108 108 ASN N N 15 119.907 0.400 . 1 . . . . 86 . . . 7085 1 1031 . 1 1 108 108 ASN H H 1 8.472 0.020 . 1 . . . . 86 . . . 7085 1 1032 . 1 1 108 108 ASN CA C 13 53.390 0.400 . 1 . . . . 86 . . . 7085 1 1033 . 1 1 108 108 ASN HA H 1 4.692 0.020 . 1 . . . . 86 . . . 7085 1 1034 . 1 1 108 108 ASN CB C 13 38.690 0.400 . 1 . . . . 86 . . . 7085 1 1035 . 1 1 108 108 ASN HB2 H 1 2.844 0.020 . 2 . . . . 86 . . . 7085 1 1036 . 1 1 108 108 ASN HB3 H 1 2.794 0.020 . 2 . . . . 86 . . . 7085 1 1037 . 1 1 109 109 ARG N N 15 121.825 0.400 . 1 . . . . 87 . . . 7085 1 1038 . 1 1 109 109 ARG H H 1 8.381 0.020 . 1 . . . . 87 . . . 7085 1 1039 . 1 1 109 109 ARG CA C 13 56.370 0.400 . 1 . . . . 87 . . . 7085 1 1040 . 1 1 109 109 ARG HA H 1 4.321 0.020 . 1 . . . . 87 . . . 7085 1 1041 . 1 1 109 109 ARG CB C 13 30.480 0.400 . 1 . . . . 87 . . . 7085 1 1042 . 1 1 109 109 ARG HB2 H 1 1.885 0.020 . 2 . . . . 87 . . . 7085 1 1043 . 1 1 109 109 ARG HB3 H 1 1.776 0.020 . 2 . . . . 87 . . . 7085 1 1044 . 1 1 109 109 ARG CG C 13 27.140 0.400 . 1 . . . . 87 . . . 7085 1 1045 . 1 1 109 109 ARG HG2 H 1 1.605 0.020 . 1 . . . . 87 . . . 7085 1 1046 . 1 1 109 109 ARG HG3 H 1 1.605 0.020 . 1 . . . . 87 . . . 7085 1 1047 . 1 1 109 109 ARG CD C 13 43.340 0.400 . 1 . . . . 87 . . . 7085 1 1048 . 1 1 109 109 ARG HD2 H 1 3.209 0.020 . 2 . . . . 87 . . . 7085 1 1049 . 1 1 109 109 ARG HD3 H 1 3.154 0.020 . 2 . . . . 87 . . . 7085 1 1050 . 1 1 109 109 ARG C C 13 176.156 0.400 . 1 . . . . 87 . . . 7085 1 1051 . 1 1 110 110 GLU N N 15 121.701 0.400 . 1 . . . . 88 . . . 7085 1 1052 . 1 1 110 110 GLU H H 1 8.449 0.020 . 1 . . . . 88 . . . 7085 1 1053 . 1 1 110 110 GLU CA C 13 56.920 0.400 . 1 . . . . 88 . . . 7085 1 1054 . 1 1 110 110 GLU HA H 1 4.299 0.020 . 1 . . . . 88 . . . 7085 1 1055 . 1 1 110 110 GLU CB C 13 30.160 0.400 . 1 . . . . 88 . . . 7085 1 1056 . 1 1 110 110 GLU HB2 H 1 2.065 0.020 . 1 . . . . 88 . . . 7085 1 1057 . 1 1 110 110 GLU HB3 H 1 2.065 0.020 . 1 . . . . 88 . . . 7085 1 1058 . 1 1 110 110 GLU CG C 13 36.510 0.400 . 1 . . . . 88 . . . 7085 1 1059 . 1 1 110 110 GLU HG2 H 1 2.272 0.020 . 1 . . . . 88 . . . 7085 1 1060 . 1 1 110 110 GLU HG3 H 1 2.272 0.020 . 1 . . . . 88 . . . 7085 1 1061 . 1 1 110 110 GLU C C 13 176.895 0.400 . 1 . . . . 88 . . . 7085 1 1062 . 1 1 111 111 GLY N N 15 110.171 0.400 . 1 . . . . 89 . . . 7085 1 1063 . 1 1 111 111 GLY H H 1 8.431 0.020 . 1 . . . . 89 . . . 7085 1 1064 . 1 1 111 111 GLY CA C 13 45.340 0.400 . 1 . . . . 89 . . . 7085 1 1065 . 1 1 111 111 GLY HA2 H 1 3.967 0.020 . 1 . . . . 89 . . . 7085 1 1066 . 1 1 111 111 GLY HA3 H 1 3.967 0.020 . 1 . . . . 89 . . . 7085 1 1067 . 1 1 111 111 GLY C C 13 173.907 0.400 . 1 . . . . 89 . . . 7085 1 1068 . 1 1 112 112 VAL N N 15 119.719 0.400 . 1 . . . . 90 . . . 7085 1 1069 . 1 1 112 112 VAL H H 1 7.932 0.020 . 1 . . . . 90 . . . 7085 1 1070 . 1 1 112 112 VAL CA C 13 62.250 0.400 . 1 . . . . 90 . . . 7085 1 1071 . 1 1 112 112 VAL HA H 1 4.133 0.020 . 1 . . . . 90 . . . 7085 1 1072 . 1 1 112 112 VAL CB C 13 32.680 0.400 . 1 . . . . 90 . . . 7085 1 1073 . 1 1 112 112 VAL HB H 1 2.040 0.020 . 1 . . . . 90 . . . 7085 1 1074 . 1 1 112 112 VAL HG11 H 1 0.900 0.020 . 1 . . . . 90 . . . 7085 1 1075 . 1 1 112 112 VAL HG12 H 1 0.900 0.020 . 1 . . . . 90 . . . 7085 1 1076 . 1 1 112 112 VAL HG13 H 1 0.900 0.020 . 1 . . . . 90 . . . 7085 1 1077 . 1 1 112 112 VAL HG21 H 1 0.900 0.020 . 1 . . . . 90 . . . 7085 1 1078 . 1 1 112 112 VAL HG22 H 1 0.900 0.020 . 1 . . . . 90 . . . 7085 1 1079 . 1 1 112 112 VAL HG23 H 1 0.900 0.020 . 1 . . . . 90 . . . 7085 1 1080 . 1 1 112 112 VAL CG1 C 13 20.720 0.400 . 1 . . . . 90 . . . 7085 1 1081 . 1 1 112 112 VAL C C 13 176.044 0.400 . 1 . . . . 90 . . . 7085 1 1082 . 1 1 113 113 VAL N N 15 126.427 0.400 . 1 . . . . 91 . . . 7085 1 1083 . 1 1 113 113 VAL H H 1 8.304 0.020 . 1 . . . . 91 . . . 7085 1 1084 . 1 1 113 113 VAL CA C 13 59.850 0.400 . 1 . . . . 91 . . . 7085 1 1085 . 1 1 113 113 VAL HA H 1 4.425 0.020 . 1 . . . . 91 . . . 7085 1 1086 . 1 1 113 113 VAL CB C 13 32.580 0.400 . 1 . . . . 91 . . . 7085 1 1087 . 1 1 113 113 VAL HB H 1 2.062 0.020 . 1 . . . . 91 . . . 7085 1 1088 . 1 1 113 113 VAL HG11 H 1 0.978 0.020 . 2 . . . . 91 . . . 7085 1 1089 . 1 1 113 113 VAL HG12 H 1 0.978 0.020 . 2 . . . . 91 . . . 7085 1 1090 . 1 1 113 113 VAL HG13 H 1 0.978 0.020 . 2 . . . . 91 . . . 7085 1 1091 . 1 1 113 113 VAL HG21 H 1 0.934 0.020 . 2 . . . . 91 . . . 7085 1 1092 . 1 1 113 113 VAL HG22 H 1 0.934 0.020 . 2 . . . . 91 . . . 7085 1 1093 . 1 1 113 113 VAL HG23 H 1 0.934 0.020 . 2 . . . . 91 . . . 7085 1 1094 . 1 1 113 113 VAL CG1 C 13 21.040 0.400 . 1 . . . . 91 . . . 7085 1 1095 . 1 1 113 113 VAL CG2 C 13 20.560 0.400 . 1 . . . . 91 . . . 7085 1 1096 . 1 1 114 114 PRO CD C 13 51.080 0.400 . 1 . . . . 92 . . . 7085 1 1097 . 1 1 114 114 PRO CA C 13 61.340 0.400 . 1 . . . . 92 . . . 7085 1 1098 . 1 1 114 114 PRO HA H 1 4.665 0.020 . 1 . . . . 92 . . . 7085 1 1099 . 1 1 114 114 PRO CB C 13 31.080 0.400 . 1 . . . . 92 . . . 7085 1 1100 . 1 1 114 114 PRO HB2 H 1 2.348 0.020 . 2 . . . . 92 . . . 7085 1 1101 . 1 1 114 114 PRO HB3 H 1 1.883 0.020 . 2 . . . . 92 . . . 7085 1 1102 . 1 1 114 114 PRO CG C 13 27.920 0.400 . 1 . . . . 92 . . . 7085 1 1103 . 1 1 114 114 PRO HG2 H 1 2.036 0.020 . 1 . . . . 92 . . . 7085 1 1104 . 1 1 114 114 PRO HG3 H 1 2.036 0.020 . 1 . . . . 92 . . . 7085 1 1105 . 1 1 114 114 PRO HD2 H 1 3.943 0.020 . 2 . . . . 92 . . . 7085 1 1106 . 1 1 114 114 PRO HD3 H 1 3.689 0.020 . 2 . . . . 92 . . . 7085 1 1107 . 1 1 115 115 PRO CD C 13 50.520 0.400 . 1 . . . . 93 . . . 7085 1 1108 . 1 1 115 115 PRO CA C 13 62.670 0.400 . 1 . . . . 93 . . . 7085 1 1109 . 1 1 115 115 PRO HA H 1 4.484 0.020 . 1 . . . . 93 . . . 7085 1 1110 . 1 1 115 115 PRO CB C 13 32.130 0.400 . 1 . . . . 93 . . . 7085 1 1111 . 1 1 115 115 PRO HB2 H 1 2.280 0.020 . 2 . . . . 93 . . . 7085 1 1112 . 1 1 115 115 PRO HB3 H 1 1.909 0.020 . 2 . . . . 93 . . . 7085 1 1113 . 1 1 115 115 PRO CG C 13 27.620 0.400 . 1 . . . . 93 . . . 7085 1 1114 . 1 1 115 115 PRO HG2 H 1 2.031 0.020 . 1 . . . . 93 . . . 7085 1 1115 . 1 1 115 115 PRO HG3 H 1 2.031 0.020 . 1 . . . . 93 . . . 7085 1 1116 . 1 1 115 115 PRO HD2 H 1 3.815 0.020 . 2 . . . . 93 . . . 7085 1 1117 . 1 1 115 115 PRO HD3 H 1 3.629 0.020 . 2 . . . . 93 . . . 7085 1 1118 . 1 1 115 115 PRO C C 13 176.895 0.400 . 1 . . . . 93 . . . 7085 1 1119 . 1 1 116 116 VAL N N 15 120.064 0.400 . 1 . . . . 94 . . . 7085 1 1120 . 1 1 116 116 VAL H H 1 8.149 0.020 . 1 . . . . 94 . . . 7085 1 1121 . 1 1 116 116 VAL CA C 13 62.500 0.400 . 1 . . . . 94 . . . 7085 1 1122 . 1 1 116 116 VAL HA H 1 4.092 0.020 . 1 . . . . 94 . . . 7085 1 1123 . 1 1 116 116 VAL CB C 13 32.930 0.400 . 1 . . . . 94 . . . 7085 1 1124 . 1 1 116 116 VAL HB H 1 2.058 0.020 . 1 . . . . 94 . . . 7085 1 1125 . 1 1 116 116 VAL HG11 H 1 0.949 0.020 . 2 . . . . 94 . . . 7085 1 1126 . 1 1 116 116 VAL HG12 H 1 0.949 0.020 . 2 . . . . 94 . . . 7085 1 1127 . 1 1 116 116 VAL HG13 H 1 0.949 0.020 . 2 . . . . 94 . . . 7085 1 1128 . 1 1 116 116 VAL HG21 H 1 0.970 0.020 . 2 . . . . 94 . . . 7085 1 1129 . 1 1 116 116 VAL HG22 H 1 0.970 0.020 . 2 . . . . 94 . . . 7085 1 1130 . 1 1 116 116 VAL HG23 H 1 0.970 0.020 . 2 . . . . 94 . . . 7085 1 1131 . 1 1 116 116 VAL CG1 C 13 21.370 0.400 . 1 . . . . 94 . . . 7085 1 1132 . 1 1 116 116 VAL CG2 C 13 20.630 0.400 . 1 . . . . 94 . . . 7085 1 1133 . 1 1 116 116 VAL C C 13 176.735 0.400 . 1 . . . . 94 . . . 7085 1 1134 . 1 1 117 117 GLY N N 15 112.405 0.400 . 1 . . . . 95 . . . 7085 1 1135 . 1 1 117 117 GLY H H 1 8.448 0.020 . 1 . . . . 95 . . . 7085 1 1136 . 1 1 117 117 GLY CA C 13 45.220 0.400 . 1 . . . . 95 . . . 7085 1 1137 . 1 1 117 117 GLY HA2 H 1 3.994 0.020 . 2 . . . . 95 . . . 7085 1 1138 . 1 1 117 117 GLY HA3 H 1 3.923 0.020 . 2 . . . . 95 . . . 7085 1 1139 . 1 1 117 117 GLY C C 13 173.827 0.400 . 1 . . . . 95 . . . 7085 1 1140 . 1 1 118 118 ILE N N 15 120.302 0.400 . 1 . . . . 96 . . . 7085 1 1141 . 1 1 118 118 ILE H H 1 8.030 0.020 . 1 . . . . 96 . . . 7085 1 1142 . 1 1 118 118 ILE CA C 13 61.060 0.400 . 1 . . . . 96 . . . 7085 1 1143 . 1 1 118 118 ILE HA H 1 4.282 0.020 . 1 . . . . 96 . . . 7085 1 1144 . 1 1 118 118 ILE CB C 13 38.800 0.400 . 1 . . . . 96 . . . 7085 1 1145 . 1 1 118 118 ILE HB H 1 1.895 0.020 . 1 . . . . 96 . . . 7085 1 1146 . 1 1 118 118 ILE HG21 H 1 0.915 0.020 . 1 . . . . 96 . . . 7085 1 1147 . 1 1 118 118 ILE HG22 H 1 0.915 0.020 . 1 . . . . 96 . . . 7085 1 1148 . 1 1 118 118 ILE HG23 H 1 0.915 0.020 . 1 . . . . 96 . . . 7085 1 1149 . 1 1 118 118 ILE CG2 C 13 17.670 0.400 . 1 . . . . 96 . . . 7085 1 1150 . 1 1 118 118 ILE CG1 C 13 27.180 0.400 . 1 . . . . 96 . . . 7085 1 1151 . 1 1 118 118 ILE HG12 H 1 1.447 0.020 . 2 . . . . 96 . . . 7085 1 1152 . 1 1 118 118 ILE HG13 H 1 1.192 0.020 . 2 . . . . 96 . . . 7085 1 1153 . 1 1 118 118 ILE HD11 H 1 0.858 0.020 . 1 . . . . 96 . . . 7085 1 1154 . 1 1 118 118 ILE HD12 H 1 0.858 0.020 . 1 . . . . 96 . . . 7085 1 1155 . 1 1 118 118 ILE HD13 H 1 0.858 0.020 . 1 . . . . 96 . . . 7085 1 1156 . 1 1 118 118 ILE CD1 C 13 13.020 0.400 . 1 . . . . 96 . . . 7085 1 1157 . 1 1 118 118 ILE C C 13 176.542 0.400 . 1 . . . . 96 . . . 7085 1 1158 . 1 1 119 119 THR N N 15 117.958 0.400 . 1 . . . . 97 . . . 7085 1 1159 . 1 1 119 119 THR H H 1 8.282 0.020 . 1 . . . . 97 . . . 7085 1 1160 . 1 1 119 119 THR CA C 13 61.510 0.400 . 1 . . . . 97 . . . 7085 1 1161 . 1 1 119 119 THR HA H 1 4.417 0.020 . 1 . . . . 97 . . . 7085 1 1162 . 1 1 119 119 THR CB C 13 69.960 0.400 . 1 . . . . 97 . . . 7085 1 1163 . 1 1 119 119 THR HB H 1 4.255 0.020 . 1 . . . . 97 . . . 7085 1 1164 . 1 1 119 119 THR HG21 H 1 1.183 0.020 . 1 . . . . 97 . . . 7085 1 1165 . 1 1 119 119 THR HG22 H 1 1.183 0.020 . 1 . . . . 97 . . . 7085 1 1166 . 1 1 119 119 THR HG23 H 1 1.183 0.020 . 1 . . . . 97 . . . 7085 1 1167 . 1 1 119 119 THR CG2 C 13 21.440 0.400 . 1 . . . . 97 . . . 7085 1 1168 . 1 1 119 119 THR C C 13 173.457 0.400 . 1 . . . . 97 . . . 7085 1 1169 . 1 1 120 120 ASN N N 15 126.555 0.400 . 1 . . . . 98 . . . 7085 1 1170 . 1 1 120 120 ASN H H 1 8.098 0.020 . 1 . . . . 98 . . . 7085 1 1171 . 1 1 120 120 ASN CA C 13 54.800 0.400 . 1 . . . . 98 . . . 7085 1 1172 . 1 1 120 120 ASN HA H 1 4.511 0.020 . 1 . . . . 98 . . . 7085 1 1173 . 1 1 120 120 ASN CB C 13 40.980 0.400 . 1 . . . . 98 . . . 7085 1 1174 . 1 1 120 120 ASN HB2 H 1 2.798 0.020 . 2 . . . . 98 . . . 7085 1 1175 . 1 1 120 120 ASN HB3 H 1 2.767 0.020 . 2 . . . . 98 . . . 7085 1 stop_ save_