data_6324 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6324 _Entry.Title ; Solution structure of the hypothetical protein Tm0979 from Thermotoga maritima ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-09-24 _Entry.Accession_date 2004-09-24 _Entry.Last_release_date 2004-12-22 _Entry.Original_release_date 2004-12-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 J. Gaspar . A. . 6324 2 C. Liu . . . 6324 3 K. Vassall . A. . 6324 4 P. Stathopulos . B. . 6324 5 G. Meglei . . . 6324 6 R. Stephen . . . 6324 7 A. Pineda-Lucena . . . 6324 8 B. Wu . . . 6324 9 A. Yee . . . 6324 10 C. Arrowsmith . H. . 6324 11 E. Meiering . M. . 6324 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6324 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 594 6324 '13C chemical shifts' 281 6324 '15N chemical shifts' 87 6324 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 . . 2004-12-22 2004-09-24 original author . 6324 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6324 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15608123 _Citation.Full_citation . _Citation.Title ; A novel member of the YchN-like fold: solution structure of the hypothetical protein Tm0979 from Thermotoga maritima ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 216 _Citation.Page_last 223 _Citation.Year 2005 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Gaspar . A. . 6324 1 2 C. Liu . . . 6324 1 3 K. Vassall . A. . 6324 1 4 G. Meglei . . . 6324 1 5 R. Stephen . . . 6324 1 6 P. Stathopulos . B. . 6324 1 7 A. Pineda-Lucena . . . 6324 1 8 B. Wu . . . 6324 1 9 A. Yee . . . 6324 1 10 C. Arrowsmith . H. . 6324 1 11 E. Meiering . M. . 6324 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'structural genomics' 6324 1 'hypothetical protein' 6324 1 'beta-alpha protein' 6324 1 dimer 6324 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_TM0979 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_TM0979 _Assembly.Entry_ID 6324 _Assembly.ID 1 _Assembly.Name 'hypothetical protein TM0979' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 6324 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 'VPR protein chain A' 1 $TM0979 . . . native . . 1 . . 6324 1 2 'VPR protein chain B' 1 $TM0979 . . . native . . 1 . . 6324 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1X9A . . . . . . 6324 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'hypothetical protein TM0979' system 6324 1 'hypothetical protein TM0979' abbreviation 6324 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TM0979 _Entity.Sf_category entity _Entity.Sf_framecode TM0979 _Entity.Entry_ID 6324 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'hypothetical protein TM0979' _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 ; MGSSHHHHHHSSGLVPRGSH MALVLVKYGTDHPVEKLKIR SAKAEDKIVLIQNGVFWALE ELETPAKVYAIKDDFLARGY SEEDSKVPLITYSEFIDLLE GEEKFIG ; _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 107 _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 6010 . tm0979 . . . . . 81.31 87 100.00 100.00 3.64e-54 . . . . 6324 1 2 no PDB 1RHX . "High-Resolution Nmr Structure Of A Putative Sulfur Transferase (Tm0979) From Thermotoga Maritima" . . . . . 81.31 87 100.00 100.00 3.64e-54 . . . . 6324 1 3 no PDB 1X9A . "Solution Nmr Structure Of Protein Tm0979 From Thermotoga Maritima. Ontario Center For Structural Proteomics Target Tm0979_1_87;" . . . . . 100.00 107 100.00 100.00 3.19e-70 . . . . 6324 1 4 no GB AAD36058 . "conserved hypothetical protein [Thermotoga maritima MSB8]" . . . . . 81.31 87 100.00 100.00 3.64e-54 . . . . 6324 1 5 no GB AAZ04321 . "ACR [Thermotoga sp. RQ2]" . . . . . 81.31 87 97.70 97.70 8.55e-53 . . . . 6324 1 6 no GB ABQ47763 . "DsrH family protein [Thermotoga petrophila RKU-1]" . . . . . 81.31 87 97.70 97.70 8.55e-53 . . . . 6324 1 7 no GB ACB10146 . "DsrH family protein [Thermotoga sp. RQ2]" . . . . . 81.31 87 97.70 97.70 8.55e-53 . . . . 6324 1 8 no GB ACM23775 . "DsrH family protein [Thermotoga neapolitana DSM 4359]" . . . . . 81.31 87 100.00 100.00 3.64e-54 . . . . 6324 1 9 no REF NP_228787 . "hypothetical protein TM0979 [Thermotoga maritima MSB8]" . . . . . 81.31 87 100.00 100.00 3.64e-54 . . . . 6324 1 10 no REF WP_004080586 . "MULTISPECIES: DsrH family protein [Thermotoga]" . . . . . 81.31 87 100.00 100.00 3.64e-54 . . . . 6324 1 11 no REF WP_011944167 . "MULTISPECIES: DsrH family protein [Thermotoga]" . . . . . 81.31 87 97.70 97.70 8.55e-53 . . . . 6324 1 12 no REF YP_001245339 . "DsrH family protein [Thermotoga petrophila RKU-1]" . . . . . 81.31 87 97.70 97.70 8.55e-53 . . . . 6324 1 13 no REF YP_001739829 . "DsrH family protein [Thermotoga sp. RQ2]" . . . . . 81.31 87 97.70 97.70 8.55e-53 . . . . 6324 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'hypothetical protein TM0979' common 6324 1 'hypothetical protein TM0979' abbreviation 6324 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 -20 MET . 6324 1 2 -19 GLY . 6324 1 3 -18 SER . 6324 1 4 -17 SER . 6324 1 5 -16 HIS . 6324 1 6 -15 HIS . 6324 1 7 -14 HIS . 6324 1 8 -13 HIS . 6324 1 9 -12 HIS . 6324 1 10 -11 HIS . 6324 1 11 -10 SER . 6324 1 12 -9 SER . 6324 1 13 -8 GLY . 6324 1 14 -7 LEU . 6324 1 15 -6 VAL . 6324 1 16 -5 PRO . 6324 1 17 -4 ARG . 6324 1 18 -3 GLY . 6324 1 19 -2 SER . 6324 1 20 -1 HIS . 6324 1 21 1 MET . 6324 1 22 2 ALA . 6324 1 23 3 LEU . 6324 1 24 4 VAL . 6324 1 25 5 LEU . 6324 1 26 6 VAL . 6324 1 27 7 LYS . 6324 1 28 8 TYR . 6324 1 29 9 GLY . 6324 1 30 10 THR . 6324 1 31 11 ASP . 6324 1 32 12 HIS . 6324 1 33 13 PRO . 6324 1 34 14 VAL . 6324 1 35 15 GLU . 6324 1 36 16 LYS . 6324 1 37 17 LEU . 6324 1 38 18 LYS . 6324 1 39 19 ILE . 6324 1 40 20 ARG . 6324 1 41 21 SER . 6324 1 42 22 ALA . 6324 1 43 23 LYS . 6324 1 44 24 ALA . 6324 1 45 25 GLU . 6324 1 46 26 ASP . 6324 1 47 27 LYS . 6324 1 48 28 ILE . 6324 1 49 29 VAL . 6324 1 50 30 LEU . 6324 1 51 31 ILE . 6324 1 52 32 GLN . 6324 1 53 33 ASN . 6324 1 54 34 GLY . 6324 1 55 35 VAL . 6324 1 56 36 PHE . 6324 1 57 37 TRP . 6324 1 58 38 ALA . 6324 1 59 39 LEU . 6324 1 60 40 GLU . 6324 1 61 41 GLU . 6324 1 62 42 LEU . 6324 1 63 43 GLU . 6324 1 64 44 THR . 6324 1 65 45 PRO . 6324 1 66 46 ALA . 6324 1 67 47 LYS . 6324 1 68 48 VAL . 6324 1 69 49 TYR . 6324 1 70 50 ALA . 6324 1 71 51 ILE . 6324 1 72 52 LYS . 6324 1 73 53 ASP . 6324 1 74 54 ASP . 6324 1 75 55 PHE . 6324 1 76 56 LEU . 6324 1 77 57 ALA . 6324 1 78 58 ARG . 6324 1 79 59 GLY . 6324 1 80 60 TYR . 6324 1 81 61 SER . 6324 1 82 62 GLU . 6324 1 83 63 GLU . 6324 1 84 64 ASP . 6324 1 85 65 SER . 6324 1 86 66 LYS . 6324 1 87 67 VAL . 6324 1 88 68 PRO . 6324 1 89 69 LEU . 6324 1 90 70 ILE . 6324 1 91 71 THR . 6324 1 92 72 TYR . 6324 1 93 73 SER . 6324 1 94 74 GLU . 6324 1 95 75 PHE . 6324 1 96 76 ILE . 6324 1 97 77 ASP . 6324 1 98 78 LEU . 6324 1 99 79 LEU . 6324 1 100 80 GLU . 6324 1 101 81 GLY . 6324 1 102 82 GLU . 6324 1 103 83 GLU . 6324 1 104 84 LYS . 6324 1 105 85 PHE . 6324 1 106 86 ILE . 6324 1 107 87 GLY . 6324 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 6324 1 . GLY 2 2 6324 1 . SER 3 3 6324 1 . SER 4 4 6324 1 . HIS 5 5 6324 1 . HIS 6 6 6324 1 . HIS 7 7 6324 1 . HIS 8 8 6324 1 . HIS 9 9 6324 1 . HIS 10 10 6324 1 . SER 11 11 6324 1 . SER 12 12 6324 1 . GLY 13 13 6324 1 . LEU 14 14 6324 1 . VAL 15 15 6324 1 . PRO 16 16 6324 1 . ARG 17 17 6324 1 . GLY 18 18 6324 1 . SER 19 19 6324 1 . HIS 20 20 6324 1 . MET 21 21 6324 1 . ALA 22 22 6324 1 . LEU 23 23 6324 1 . VAL 24 24 6324 1 . LEU 25 25 6324 1 . VAL 26 26 6324 1 . LYS 27 27 6324 1 . TYR 28 28 6324 1 . GLY 29 29 6324 1 . THR 30 30 6324 1 . ASP 31 31 6324 1 . HIS 32 32 6324 1 . PRO 33 33 6324 1 . VAL 34 34 6324 1 . GLU 35 35 6324 1 . LYS 36 36 6324 1 . LEU 37 37 6324 1 . LYS 38 38 6324 1 . ILE 39 39 6324 1 . ARG 40 40 6324 1 . SER 41 41 6324 1 . ALA 42 42 6324 1 . LYS 43 43 6324 1 . ALA 44 44 6324 1 . GLU 45 45 6324 1 . ASP 46 46 6324 1 . LYS 47 47 6324 1 . ILE 48 48 6324 1 . VAL 49 49 6324 1 . LEU 50 50 6324 1 . ILE 51 51 6324 1 . GLN 52 52 6324 1 . ASN 53 53 6324 1 . GLY 54 54 6324 1 . VAL 55 55 6324 1 . PHE 56 56 6324 1 . TRP 57 57 6324 1 . ALA 58 58 6324 1 . LEU 59 59 6324 1 . GLU 60 60 6324 1 . GLU 61 61 6324 1 . LEU 62 62 6324 1 . GLU 63 63 6324 1 . THR 64 64 6324 1 . PRO 65 65 6324 1 . ALA 66 66 6324 1 . LYS 67 67 6324 1 . VAL 68 68 6324 1 . TYR 69 69 6324 1 . ALA 70 70 6324 1 . ILE 71 71 6324 1 . LYS 72 72 6324 1 . ASP 73 73 6324 1 . ASP 74 74 6324 1 . PHE 75 75 6324 1 . LEU 76 76 6324 1 . ALA 77 77 6324 1 . ARG 78 78 6324 1 . GLY 79 79 6324 1 . TYR 80 80 6324 1 . SER 81 81 6324 1 . GLU 82 82 6324 1 . GLU 83 83 6324 1 . ASP 84 84 6324 1 . SER 85 85 6324 1 . LYS 86 86 6324 1 . VAL 87 87 6324 1 . PRO 88 88 6324 1 . LEU 89 89 6324 1 . ILE 90 90 6324 1 . THR 91 91 6324 1 . TYR 92 92 6324 1 . SER 93 93 6324 1 . GLU 94 94 6324 1 . PHE 95 95 6324 1 . ILE 96 96 6324 1 . ASP 97 97 6324 1 . LEU 98 98 6324 1 . LEU 99 99 6324 1 . GLU 100 100 6324 1 . GLY 101 101 6324 1 . GLU 102 102 6324 1 . GLU 103 103 6324 1 . LYS 104 104 6324 1 . PHE 105 105 6324 1 . ILE 106 106 6324 1 . GLY 107 107 6324 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 6324 _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 $TM0979 . 2336 . . 'Thermotoga maritima' 'Thermotoga maritima' . . . Bacteria Thermotoga maritima . . . . . . . . . . . . . . . . . . . . . 6324 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 6324 _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 $TM0979 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 6324 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6324 _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 TM0979' '[U-15N; U-13C]' . . 1 $TM0979 . . 1 . . mM . . . . 6324 1 2 'sodium phosphate' . . . . . . . 25 . . mM . . . . 6324 1 3 NaCl . . . . . . . 450 . . mM . . . . 6324 1 4 'sodium azide' . . . . . . . 0.01 . . % . . . . 6324 1 5 D2O . . . . . . . 5 . . % . . . . 6324 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6324 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . na 6324 1 temperature 300 . K 6324 1 pressure 1 . atm 6324 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 6324 _Software.ID 1 _Software.Name DYANA _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6324 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6324 _Software.ID 2 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6324 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6324 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6324 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker AVANCE . 600 . . . 6324 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 6324 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6324 1 2 '13C CT HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6324 1 3 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6324 1 4 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6324 1 5 CBCANH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6324 1 6 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6324 1 7 CC(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6324 1 8 HCCH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6324 1 9 HCC-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6324 1 10 '3D 15N and 13C TS H-CN-H NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6324 1 11 'isotope-filtered 3D 13C HMQC-NOESY in D2O' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6324 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 6324 _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 6324 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '13C CT 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_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6324 _NMR_spec_expt.ID 3 _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_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6324 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name CBCA(CO)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_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6324 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name CBCANH _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 6324 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _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 6324 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name CC(CO)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 6324 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HCCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 6324 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HCC-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 6324 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '3D 15N and 13C TS H-CN-H NOESY-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_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 6324 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name 'isotope-filtered 3D 13C HMQC-NOESY in D2O' _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 6324 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 6324 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 6324 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 6324 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6324 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '15N HSQC' 1 $sample_1 . 6324 1 2 '13C CT HSQC' 1 $sample_1 . 6324 1 3 HNCO 1 $sample_1 . 6324 1 4 CBCA(CO)NH 1 $sample_1 . 6324 1 5 CBCANH 1 $sample_1 . 6324 1 6 HNHA 1 $sample_1 . 6324 1 7 CC(CO)NH 1 $sample_1 . 6324 1 8 HCCH-TOCSY 1 $sample_1 . 6324 1 9 HCC-TOCSY 1 $sample_1 . 6324 1 10 '3D 15N and 13C TS H-CN-H NOESY-HSQC' 1 $sample_1 . 6324 1 11 'isotope-filtered 3D 13C HMQC-NOESY in D2O' 1 $sample_1 . 6324 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 21 21 MET N N 15 119.563 0.25 . 1 . . . . . . . . 6324 1 2 . 1 1 21 21 MET H H 1 8.255 0.02 . 1 . . . . . . . . 6324 1 3 . 1 1 21 21 MET CA C 13 55.368 0.25 . 1 . . . . . . . . 6324 1 4 . 1 1 21 21 MET HA H 1 4.294 0.02 . 1 . . . . . . . . 6324 1 5 . 1 1 21 21 MET CB C 13 33.079 0.25 . 1 . . . . . . . . 6324 1 6 . 1 1 21 21 MET HB3 H 1 1.972 0.02 . 2 . . . . . . . . 6324 1 7 . 1 1 21 21 MET HB2 H 1 1.934 0.02 . 2 . . . . . . . . 6324 1 8 . 1 1 21 21 MET CG C 13 31.595 0.25 . 1 . . . . . . . . 6324 1 9 . 1 1 21 21 MET HG2 H 1 2.377 0.02 . 2 . . . . . . . . 6324 1 10 . 1 1 21 21 MET HG3 H 1 2.482 0.02 . 2 . . . . . . . . 6324 1 11 . 1 1 22 22 ALA N N 15 126.928 0.25 . 1 . . . . . . . . 6324 1 12 . 1 1 22 22 ALA H H 1 8.587 0.02 . 1 . . . . . . . . 6324 1 13 . 1 1 22 22 ALA CA C 13 51.532 0.25 . 1 . . . . . . . . 6324 1 14 . 1 1 22 22 ALA HA H 1 4.453 0.02 . 1 . . . . . . . . 6324 1 15 . 1 1 22 22 ALA HB1 H 1 1.269 0.02 . 1 . . . . . . . . 6324 1 16 . 1 1 22 22 ALA HB2 H 1 1.269 0.02 . 1 . . . . . . . . 6324 1 17 . 1 1 22 22 ALA HB3 H 1 1.269 0.02 . 1 . . . . . . . . 6324 1 18 . 1 1 22 22 ALA CB C 13 19.569 0.25 . 1 . . . . . . . . 6324 1 19 . 1 1 23 23 LEU N N 15 121.469 0.25 . 1 . . . . . . . . 6324 1 20 . 1 1 23 23 LEU H H 1 7.794 0.02 . 1 . . . . . . . . 6324 1 21 . 1 1 23 23 LEU CA C 13 53.789 0.25 . 1 . . . . . . . . 6324 1 22 . 1 1 23 23 LEU HA H 1 4.834 0.02 . 1 . . . . . . . . 6324 1 23 . 1 1 23 23 LEU CB C 13 43.475 0.25 . 1 . . . . . . . . 6324 1 24 . 1 1 23 23 LEU HB2 H 1 1.288 0.02 . 2 . . . . . . . . 6324 1 25 . 1 1 23 23 LEU HB3 H 1 1.480 0.02 . 2 . . . . . . . . 6324 1 26 . 1 1 23 23 LEU CG C 13 26.713 0.25 . 1 . . . . . . . . 6324 1 27 . 1 1 23 23 LEU HG H 1 1.401 0.02 . 1 . . . . . . . . 6324 1 28 . 1 1 23 23 LEU HD11 H 1 0.657 0.02 . 1 . . . . . . . . 6324 1 29 . 1 1 23 23 LEU HD12 H 1 0.657 0.02 . 1 . . . . . . . . 6324 1 30 . 1 1 23 23 LEU HD13 H 1 0.657 0.02 . 1 . . . . . . . . 6324 1 31 . 1 1 23 23 LEU CD1 C 13 25.013 0.25 . 1 . . . . . . . . 6324 1 32 . 1 1 24 24 VAL N N 15 127.297 0.25 . 1 . . . . . . . . 6324 1 33 . 1 1 24 24 VAL H H 1 8.900 0.02 . 1 . . . . . . . . 6324 1 34 . 1 1 24 24 VAL CA C 13 61.149 0.25 . 1 . . . . . . . . 6324 1 35 . 1 1 24 24 VAL HA H 1 4.036 0.02 . 1 . . . . . . . . 6324 1 36 . 1 1 24 24 VAL CB C 13 33.076 0.25 . 1 . . . . . . . . 6324 1 37 . 1 1 24 24 VAL HB H 1 1.904 0.02 . 1 . . . . . . . . 6324 1 38 . 1 1 24 24 VAL HG11 H 1 0.636 0.02 . 2 . . . . . . . . 6324 1 39 . 1 1 24 24 VAL HG12 H 1 0.636 0.02 . 2 . . . . . . . . 6324 1 40 . 1 1 24 24 VAL HG13 H 1 0.636 0.02 . 2 . . . . . . . . 6324 1 41 . 1 1 24 24 VAL HG21 H 1 0.731 0.02 . 2 . . . . . . . . 6324 1 42 . 1 1 24 24 VAL HG22 H 1 0.731 0.02 . 2 . . . . . . . . 6324 1 43 . 1 1 24 24 VAL HG23 H 1 0.731 0.02 . 2 . . . . . . . . 6324 1 44 . 1 1 24 24 VAL CG1 C 13 20.570 0.25 . 1 . . . . . . . . 6324 1 45 . 1 1 24 24 VAL CG2 C 13 19.955 0.25 . 1 . . . . . . . . 6324 1 46 . 1 1 25 25 LEU N N 15 127.316 0.25 . 1 . . . . . . . . 6324 1 47 . 1 1 25 25 LEU H H 1 8.599 0.02 . 1 . . . . . . . . 6324 1 48 . 1 1 25 25 LEU CA C 13 53.084 0.25 . 1 . . . . . . . . 6324 1 49 . 1 1 25 25 LEU HA H 1 4.969 0.02 . 1 . . . . . . . . 6324 1 50 . 1 1 25 25 LEU CB C 13 42.377 0.25 . 1 . . . . . . . . 6324 1 51 . 1 1 25 25 LEU HB2 H 1 1.015 0.02 . 2 . . . . . . . . 6324 1 52 . 1 1 25 25 LEU HB3 H 1 1.651 0.02 . 2 . . . . . . . . 6324 1 53 . 1 1 25 25 LEU CG C 13 26.909 0.25 . 1 . . . . . . . . 6324 1 54 . 1 1 25 25 LEU HG H 1 1.498 0.02 . 1 . . . . . . . . 6324 1 55 . 1 1 25 25 LEU HD11 H 1 0.760 0.02 . 2 . . . . . . . . 6324 1 56 . 1 1 25 25 LEU HD12 H 1 0.760 0.02 . 2 . . . . . . . . 6324 1 57 . 1 1 25 25 LEU HD13 H 1 0.760 0.02 . 2 . . . . . . . . 6324 1 58 . 1 1 25 25 LEU HD21 H 1 0.739 0.02 . 2 . . . . . . . . 6324 1 59 . 1 1 25 25 LEU HD22 H 1 0.739 0.02 . 2 . . . . . . . . 6324 1 60 . 1 1 25 25 LEU HD23 H 1 0.739 0.02 . 2 . . . . . . . . 6324 1 61 . 1 1 25 25 LEU CD1 C 13 25.556 0.25 . 1 . . . . . . . . 6324 1 62 . 1 1 25 25 LEU CD2 C 13 24.093 0.25 . 1 . . . . . . . . 6324 1 63 . 1 1 26 26 VAL N N 15 126.991 0.25 . 1 . . . . . . . . 6324 1 64 . 1 1 26 26 VAL H H 1 8.413 0.02 . 1 . . . . . . . . 6324 1 65 . 1 1 26 26 VAL CA C 13 61.204 0.25 . 1 . . . . . . . . 6324 1 66 . 1 1 26 26 VAL HA H 1 4.199 0.02 . 1 . . . . . . . . 6324 1 67 . 1 1 26 26 VAL CB C 13 33.498 0.25 . 1 . . . . . . . . 6324 1 68 . 1 1 26 26 VAL HB H 1 1.854 0.02 . 1 . . . . . . . . 6324 1 69 . 1 1 26 26 VAL HG11 H 1 0.519 0.02 . 2 . . . . . . . . 6324 1 70 . 1 1 26 26 VAL HG12 H 1 0.519 0.02 . 2 . . . . . . . . 6324 1 71 . 1 1 26 26 VAL HG13 H 1 0.519 0.02 . 2 . . . . . . . . 6324 1 72 . 1 1 26 26 VAL HG21 H 1 0.960 0.02 . 2 . . . . . . . . 6324 1 73 . 1 1 26 26 VAL HG22 H 1 0.960 0.02 . 2 . . . . . . . . 6324 1 74 . 1 1 26 26 VAL HG23 H 1 0.960 0.02 . 2 . . . . . . . . 6324 1 75 . 1 1 26 26 VAL CG1 C 13 20.142 0.25 . 1 . . . . . . . . 6324 1 76 . 1 1 26 26 VAL CG2 C 13 21.038 0.25 . 1 . . . . . . . . 6324 1 77 . 1 1 27 27 LYS N N 15 125.455 0.25 . 1 . . . . . . . . 6324 1 78 . 1 1 27 27 LYS H H 1 8.700 0.02 . 1 . . . . . . . . 6324 1 79 . 1 1 27 27 LYS CA C 13 54.636 0.25 . 1 . . . . . . . . 6324 1 80 . 1 1 27 27 LYS HA H 1 5.125 0.02 . 1 . . . . . . . . 6324 1 81 . 1 1 27 27 LYS CB C 13 34.542 0.25 . 1 . . . . . . . . 6324 1 82 . 1 1 27 27 LYS HB2 H 1 1.041 0.02 . 2 . . . . . . . . 6324 1 83 . 1 1 27 27 LYS HB3 H 1 1.300 0.02 . 2 . . . . . . . . 6324 1 84 . 1 1 27 27 LYS CG C 13 23.330 0.25 . 1 . . . . . . . . 6324 1 85 . 1 1 27 27 LYS HG2 H 1 0.340 0.02 . 2 . . . . . . . . 6324 1 86 . 1 1 27 27 LYS HG3 H 1 0.856 0.02 . 2 . . . . . . . . 6324 1 87 . 1 1 27 27 LYS CD C 13 29.407 0.25 . 1 . . . . . . . . 6324 1 88 . 1 1 27 27 LYS HD2 H 1 1.288 0.02 . 1 . . . . . . . . 6324 1 89 . 1 1 27 27 LYS CE C 13 41.229 0.25 . 1 . . . . . . . . 6324 1 90 . 1 1 27 27 LYS HE2 H 1 2.618 0.02 . 1 . . . . . . . . 6324 1 91 . 1 1 28 28 TYR N N 15 119.102 0.25 . 1 . . . . . . . . 6324 1 92 . 1 1 28 28 TYR H H 1 7.543 0.02 . 1 . . . . . . . . 6324 1 93 . 1 1 28 28 TYR CA C 13 55.489 0.25 . 1 . . . . . . . . 6324 1 94 . 1 1 28 28 TYR HA H 1 4.796 0.02 . 1 . . . . . . . . 6324 1 95 . 1 1 28 28 TYR CB C 13 40.955 0.25 . 1 . . . . . . . . 6324 1 96 . 1 1 28 28 TYR HB2 H 1 2.617 0.02 . 1 . . . . . . . . 6324 1 97 . 1 1 28 28 TYR HD1 H 1 7.099 0.02 . 1 . . . . . . . . 6324 1 98 . 1 1 28 28 TYR HE1 H 1 6.842 0.02 . 1 . . . . . . . . 6324 1 99 . 1 1 29 29 GLY N N 15 106.595 0.25 . 1 . . . . . . . . 6324 1 100 . 1 1 29 29 GLY H H 1 8.694 0.02 . 1 . . . . . . . . 6324 1 101 . 1 1 29 29 GLY CA C 13 44.416 0.25 . 1 . . . . . . . . 6324 1 102 . 1 1 29 29 GLY HA2 H 1 3.805 0.02 . 2 . . . . . . . . 6324 1 103 . 1 1 29 29 GLY HA3 H 1 4.157 0.02 . 2 . . . . . . . . 6324 1 104 . 1 1 30 30 THR N N 15 106.729 0.25 . 1 . . . . . . . . 6324 1 105 . 1 1 30 30 THR H H 1 7.220 0.02 . 1 . . . . . . . . 6324 1 106 . 1 1 30 30 THR CA C 13 62.263 0.25 . 1 . . . . . . . . 6324 1 107 . 1 1 30 30 THR HA H 1 3.252 0.02 . 1 . . . . . . . . 6324 1 108 . 1 1 30 30 THR CB C 13 67.046 0.25 . 1 . . . . . . . . 6324 1 109 . 1 1 30 30 THR HB H 1 3.619 0.02 . 1 . . . . . . . . 6324 1 110 . 1 1 30 30 THR HG21 H 1 -0.211 0.02 . 1 . . . . . . . . 6324 1 111 . 1 1 30 30 THR HG22 H 1 -0.211 0.02 . 1 . . . . . . . . 6324 1 112 . 1 1 30 30 THR HG23 H 1 -0.211 0.02 . 1 . . . . . . . . 6324 1 113 . 1 1 30 30 THR CG2 C 13 19.951 0.25 . 1 . . . . . . . . 6324 1 114 . 1 1 31 31 ASP N N 15 118.859 0.25 . 1 . . . . . . . . 6324 1 115 . 1 1 31 31 ASP H H 1 8.431 0.02 . 1 . . . . . . . . 6324 1 116 . 1 1 31 31 ASP CA C 13 52.850 0.25 . 1 . . . . . . . . 6324 1 117 . 1 1 31 31 ASP HA H 1 4.443 0.02 . 1 . . . . . . . . 6324 1 118 . 1 1 31 31 ASP CB C 13 38.853 0.25 . 1 . . . . . . . . 6324 1 119 . 1 1 31 31 ASP HB2 H 1 2.534 0.02 . 2 . . . . . . . . 6324 1 120 . 1 1 31 31 ASP HB3 H 1 2.762 0.02 . 2 . . . . . . . . 6324 1 121 . 1 1 32 32 HIS N N 15 121.519 0.25 . 1 . . . . . . . . 6324 1 122 . 1 1 32 32 HIS H H 1 8.121 0.02 . 1 . . . . . . . . 6324 1 123 . 1 1 32 32 HIS CA C 13 54.070 0.25 . 1 . . . . . . . . 6324 1 124 . 1 1 32 32 HIS HA H 1 4.954 0.02 . 1 . . . . . . . . 6324 1 125 . 1 1 32 32 HIS CB C 13 30.095 0.25 . 1 . . . . . . . . 6324 1 126 . 1 1 32 32 HIS HB2 H 1 3.291 0.02 . 2 . . . . . . . . 6324 1 127 . 1 1 32 32 HIS HB3 H 1 3.383 0.02 . 2 . . . . . . . . 6324 1 128 . 1 1 33 33 PRO CA C 13 64.740 0.25 . 1 . . . . . . . . 6324 1 129 . 1 1 33 33 PRO HA H 1 4.364 0.02 . 1 . . . . . . . . 6324 1 130 . 1 1 33 33 PRO CB C 13 31.873 0.25 . 1 . . . . . . . . 6324 1 131 . 1 1 33 33 PRO HB2 H 1 1.980 0.02 . 2 . . . . . . . . 6324 1 132 . 1 1 33 33 PRO HB3 H 1 2.419 0.02 . 2 . . . . . . . . 6324 1 133 . 1 1 33 33 PRO CG C 13 26.972 0.25 . 1 . . . . . . . . 6324 1 134 . 1 1 33 33 PRO HG2 H 1 1.961 0.02 . 1 . . . . . . . . 6324 1 135 . 1 1 33 33 PRO CD C 13 50.733 0.25 . 1 . . . . . . . . 6324 1 136 . 1 1 33 33 PRO HD2 H 1 3.590 0.02 . 1 . . . . . . . . 6324 1 137 . 1 1 34 34 VAL N N 15 119.487 0.25 . 1 . . . . . . . . 6324 1 138 . 1 1 34 34 VAL H H 1 8.392 0.02 . 1 . . . . . . . . 6324 1 139 . 1 1 34 34 VAL CA C 13 64.803 0.25 . 1 . . . . . . . . 6324 1 140 . 1 1 34 34 VAL HA H 1 3.840 0.02 . 1 . . . . . . . . 6324 1 141 . 1 1 34 34 VAL CB C 13 31.142 0.25 . 1 . . . . . . . . 6324 1 142 . 1 1 34 34 VAL HB H 1 2.198 0.02 . 1 . . . . . . . . 6324 1 143 . 1 1 34 34 VAL HG11 H 1 0.934 0.02 . 2 . . . . . . . . 6324 1 144 . 1 1 34 34 VAL HG12 H 1 0.934 0.02 . 2 . . . . . . . . 6324 1 145 . 1 1 34 34 VAL HG13 H 1 0.934 0.02 . 2 . . . . . . . . 6324 1 146 . 1 1 34 34 VAL HG21 H 1 1.008 0.02 . 2 . . . . . . . . 6324 1 147 . 1 1 34 34 VAL HG22 H 1 1.008 0.02 . 2 . . . . . . . . 6324 1 148 . 1 1 34 34 VAL HG23 H 1 1.008 0.02 . 2 . . . . . . . . 6324 1 149 . 1 1 34 34 VAL CG1 C 13 20.860 0.25 . 1 . . . . . . . . 6324 1 150 . 1 1 34 34 VAL CG2 C 13 21.964 0.25 . 1 . . . . . . . . 6324 1 151 . 1 1 35 35 GLU N N 15 119.816 0.25 . 1 . . . . . . . . 6324 1 152 . 1 1 35 35 GLU H H 1 8.114 0.02 . 1 . . . . . . . . 6324 1 153 . 1 1 35 35 GLU CA C 13 57.201 0.25 . 1 . . . . . . . . 6324 1 154 . 1 1 35 35 GLU HA H 1 4.512 0.02 . 1 . . . . . . . . 6324 1 155 . 1 1 35 35 GLU CB C 13 28.393 0.25 . 1 . . . . . . . . 6324 1 156 . 1 1 35 35 GLU HB2 H 1 1.912 0.02 . 2 . . . . . . . . 6324 1 157 . 1 1 35 35 GLU HB3 H 1 1.999 0.02 . 2 . . . . . . . . 6324 1 158 . 1 1 35 35 GLU CG C 13 35.388 0.25 . 1 . . . . . . . . 6324 1 159 . 1 1 35 35 GLU HG2 H 1 2.625 0.02 . 2 . . . . . . . . 6324 1 160 . 1 1 35 35 GLU HG3 H 1 2.751 0.02 . 2 . . . . . . . . 6324 1 161 . 1 1 36 36 LYS N N 15 116.985 0.25 . 1 . . . . . . . . 6324 1 162 . 1 1 36 36 LYS H H 1 7.063 0.02 . 1 . . . . . . . . 6324 1 163 . 1 1 36 36 LYS CA C 13 58.940 0.25 . 1 . . . . . . . . 6324 1 164 . 1 1 36 36 LYS HA H 1 3.180 0.02 . 1 . . . . . . . . 6324 1 165 . 1 1 36 36 LYS CB C 13 32.114 0.25 . 1 . . . . . . . . 6324 1 166 . 1 1 36 36 LYS HB2 H 1 1.730 0.02 . 2 . . . . . . . . 6324 1 167 . 1 1 36 36 LYS HB3 H 1 1.768 0.02 . 2 . . . . . . . . 6324 1 168 . 1 1 36 36 LYS CG C 13 25.176 0.25 . 1 . . . . . . . . 6324 1 169 . 1 1 36 36 LYS HG2 H 1 1.212 0.02 . 2 . . . . . . . . 6324 1 170 . 1 1 36 36 LYS HG3 H 1 1.280 0.02 . 2 . . . . . . . . 6324 1 171 . 1 1 36 36 LYS CD C 13 29.178 0.25 . 1 . . . . . . . . 6324 1 172 . 1 1 36 36 LYS HD2 H 1 1.739 0.02 . 1 . . . . . . . . 6324 1 173 . 1 1 36 36 LYS CE C 13 41.834 0.25 . 1 . . . . . . . . 6324 1 174 . 1 1 36 36 LYS HE2 H 1 2.971 0.02 . 1 . . . . . . . . 6324 1 175 . 1 1 36 36 LYS HZ1 H 1 6.910 0.02 . 1 . . . . . . . . 6324 1 176 . 1 1 36 36 LYS HZ2 H 1 6.910 0.02 . 1 . . . . . . . . 6324 1 177 . 1 1 36 36 LYS HZ3 H 1 6.910 0.02 . 1 . . . . . . . . 6324 1 178 . 1 1 37 37 LEU N N 15 118.417 0.25 . 1 . . . . . . . . 6324 1 179 . 1 1 37 37 LEU H H 1 7.082 0.02 . 1 . . . . . . . . 6324 1 180 . 1 1 37 37 LEU CA C 13 57.115 0.25 . 1 . . . . . . . . 6324 1 181 . 1 1 37 37 LEU HA H 1 3.930 0.02 . 1 . . . . . . . . 6324 1 182 . 1 1 37 37 LEU CB C 13 40.750 0.25 . 1 . . . . . . . . 6324 1 183 . 1 1 37 37 LEU HB2 H 1 1.662 0.02 . 2 . . . . . . . . 6324 1 184 . 1 1 37 37 LEU HB3 H 1 1.715 0.02 . 2 . . . . . . . . 6324 1 185 . 1 1 37 37 LEU CG C 13 26.877 0.25 . 1 . . . . . . . . 6324 1 186 . 1 1 37 37 LEU HG H 1 1.566 0.02 . 1 . . . . . . . . 6324 1 187 . 1 1 37 37 LEU HD11 H 1 0.838 0.02 . 2 . . . . . . . . 6324 1 188 . 1 1 37 37 LEU HD12 H 1 0.838 0.02 . 2 . . . . . . . . 6324 1 189 . 1 1 37 37 LEU HD13 H 1 0.838 0.02 . 2 . . . . . . . . 6324 1 190 . 1 1 37 37 LEU HD21 H 1 0.776 0.02 . 2 . . . . . . . . 6324 1 191 . 1 1 37 37 LEU HD22 H 1 0.776 0.02 . 2 . . . . . . . . 6324 1 192 . 1 1 37 37 LEU HD23 H 1 0.776 0.02 . 2 . . . . . . . . 6324 1 193 . 1 1 37 37 LEU CD1 C 13 24.172 0.25 . 1 . . . . . . . . 6324 1 194 . 1 1 37 37 LEU CD2 C 13 23.518 0.25 . 1 . . . . . . . . 6324 1 195 . 1 1 38 38 LYS N N 15 121.973 0.25 . 1 . . . . . . . . 6324 1 196 . 1 1 38 38 LYS H H 1 7.759 0.02 . 1 . . . . . . . . 6324 1 197 . 1 1 38 38 LYS CA C 13 58.944 0.25 . 1 . . . . . . . . 6324 1 198 . 1 1 38 38 LYS HA H 1 3.693 0.02 . 1 . . . . . . . . 6324 1 199 . 1 1 38 38 LYS CB C 13 31.979 0.25 . 1 . . . . . . . . 6324 1 200 . 1 1 38 38 LYS HB2 H 1 1.586 0.02 . 2 . . . . . . . . 6324 1 201 . 1 1 38 38 LYS HB3 H 1 1.783 0.02 . 2 . . . . . . . . 6324 1 202 . 1 1 38 38 LYS CG C 13 24.268 0.25 . 1 . . . . . . . . 6324 1 203 . 1 1 38 38 LYS HG2 H 1 1.201 0.02 . 2 . . . . . . . . 6324 1 204 . 1 1 38 38 LYS HG3 H 1 1.437 0.02 . 2 . . . . . . . . 6324 1 205 . 1 1 38 38 LYS CD C 13 29.705 0.25 . 1 . . . . . . . . 6324 1 206 . 1 1 38 38 LYS HD2 H 1 1.597 0.02 . 1 . . . . . . . . 6324 1 207 . 1 1 38 38 LYS CE C 13 40.941 0.25 . 1 . . . . . . . . 6324 1 208 . 1 1 38 38 LYS HE2 H 1 2.722 0.02 . 1 . . . . . . . . 6324 1 209 . 1 1 39 39 ILE N N 15 118.274 0.25 . 1 . . . . . . . . 6324 1 210 . 1 1 39 39 ILE H H 1 7.565 0.02 . 1 . . . . . . . . 6324 1 211 . 1 1 39 39 ILE CA C 13 64.568 0.25 . 1 . . . . . . . . 6324 1 212 . 1 1 39 39 ILE HA H 1 3.290 0.02 . 1 . . . . . . . . 6324 1 213 . 1 1 39 39 ILE CB C 13 37.945 0.25 . 1 . . . . . . . . 6324 1 214 . 1 1 39 39 ILE HB H 1 1.445 0.02 . 1 . . . . . . . . 6324 1 215 . 1 1 39 39 ILE HG21 H 1 0.566 0.02 . 1 . . . . . . . . 6324 1 216 . 1 1 39 39 ILE HG22 H 1 0.566 0.02 . 1 . . . . . . . . 6324 1 217 . 1 1 39 39 ILE HG23 H 1 0.566 0.02 . 1 . . . . . . . . 6324 1 218 . 1 1 39 39 ILE CG2 C 13 16.778 0.25 . 1 . . . . . . . . 6324 1 219 . 1 1 39 39 ILE CG1 C 13 28.943 0.25 . 1 . . . . . . . . 6324 1 220 . 1 1 39 39 ILE HG12 H 1 0.403 0.02 . 2 . . . . . . . . 6324 1 221 . 1 1 39 39 ILE HG13 H 1 1.396 0.02 . 2 . . . . . . . . 6324 1 222 . 1 1 39 39 ILE HD11 H 1 -0.184 0.02 . 1 . . . . . . . . 6324 1 223 . 1 1 39 39 ILE HD12 H 1 -0.184 0.02 . 1 . . . . . . . . 6324 1 224 . 1 1 39 39 ILE HD13 H 1 -0.184 0.02 . 1 . . . . . . . . 6324 1 225 . 1 1 39 39 ILE CD1 C 13 11.940 0.25 . 1 . . . . . . . . 6324 1 226 . 1 1 40 40 ARG N N 15 118.442 0.25 . 1 . . . . . . . . 6324 1 227 . 1 1 40 40 ARG H H 1 8.036 0.02 . 1 . . . . . . . . 6324 1 228 . 1 1 40 40 ARG CA C 13 58.252 0.25 . 1 . . . . . . . . 6324 1 229 . 1 1 40 40 ARG HA H 1 4.126 0.02 . 1 . . . . . . . . 6324 1 230 . 1 1 40 40 ARG CB C 13 30.250 0.25 . 1 . . . . . . . . 6324 1 231 . 1 1 40 40 ARG HB2 H 1 1.835 0.02 . 1 . . . . . . . . 6324 1 232 . 1 1 40 40 ARG CG C 13 27.265 0.25 . 1 . . . . . . . . 6324 1 233 . 1 1 40 40 ARG HG2 H 1 1.704 0.02 . 1 . . . . . . . . 6324 1 234 . 1 1 40 40 ARG CD C 13 43.240 0.25 . 1 . . . . . . . . 6324 1 235 . 1 1 40 40 ARG HD2 H 1 3.075 0.02 . 2 . . . . . . . . 6324 1 236 . 1 1 40 40 ARG HD3 H 1 3.144 0.02 . 2 . . . . . . . . 6324 1 237 . 1 1 41 41 SER N N 15 110.946 0.25 . 1 . . . . . . . . 6324 1 238 . 1 1 41 41 SER H H 1 7.543 0.02 . 1 . . . . . . . . 6324 1 239 . 1 1 41 41 SER CA C 13 58.210 0.25 . 1 . . . . . . . . 6324 1 240 . 1 1 41 41 SER HA H 1 4.355 0.02 . 1 . . . . . . . . 6324 1 241 . 1 1 41 41 SER CB C 13 63.440 0.25 . 1 . . . . . . . . 6324 1 242 . 1 1 41 41 SER HB2 H 1 3.848 0.02 . 1 . . . . . . . . 6324 1 243 . 1 1 42 42 ALA N N 15 125.459 0.25 . 1 . . . . . . . . 6324 1 244 . 1 1 42 42 ALA H H 1 6.842 0.02 . 1 . . . . . . . . 6324 1 245 . 1 1 42 42 ALA CA C 13 52.018 0.25 . 1 . . . . . . . . 6324 1 246 . 1 1 42 42 ALA HA H 1 4.124 0.02 . 1 . . . . . . . . 6324 1 247 . 1 1 42 42 ALA HB1 H 1 1.330 0.02 . 1 . . . . . . . . 6324 1 248 . 1 1 42 42 ALA HB2 H 1 1.330 0.02 . 1 . . . . . . . . 6324 1 249 . 1 1 42 42 ALA HB3 H 1 1.330 0.02 . 1 . . . . . . . . 6324 1 250 . 1 1 42 42 ALA CB C 13 19.577 0.25 . 1 . . . . . . . . 6324 1 251 . 1 1 43 43 LYS N N 15 119.804 0.25 . 1 . . . . . . . . 6324 1 252 . 1 1 43 43 LYS H H 1 8.910 0.02 . 1 . . . . . . . . 6324 1 253 . 1 1 43 43 LYS CA C 13 54.080 0.25 . 1 . . . . . . . . 6324 1 254 . 1 1 43 43 LYS HA H 1 4.351 0.02 . 1 . . . . . . . . 6324 1 255 . 1 1 43 43 LYS CB C 13 33.696 0.25 . 1 . . . . . . . . 6324 1 256 . 1 1 43 43 LYS HB3 H 1 1.945 0.02 . 2 . . . . . . . . 6324 1 257 . 1 1 43 43 LYS HB2 H 1 1.574 0.02 . 2 . . . . . . . . 6324 1 258 . 1 1 43 43 LYS CG C 13 24.490 0.25 . 1 . . . . . . . . 6324 1 259 . 1 1 43 43 LYS HG2 H 1 1.432 0.02 . 1 . . . . . . . . 6324 1 260 . 1 1 43 43 LYS CD C 13 28.178 0.25 . 1 . . . . . . . . 6324 1 261 . 1 1 43 43 LYS HD2 H 1 1.615 0.02 . 1 . . . . . . . . 6324 1 262 . 1 1 43 43 LYS CE C 13 41.770 0.25 . 1 . . . . . . . . 6324 1 263 . 1 1 43 43 LYS HE2 H 1 2.943 0.02 . 1 . . . . . . . . 6324 1 264 . 1 1 43 43 LYS HZ1 H 1 7.702 0.02 . 1 . . . . . . . . 6324 1 265 . 1 1 43 43 LYS HZ2 H 1 7.702 0.02 . 1 . . . . . . . . 6324 1 266 . 1 1 43 43 LYS HZ3 H 1 7.702 0.02 . 1 . . . . . . . . 6324 1 267 . 1 1 44 44 ALA N N 15 121.305 0.25 . 1 . . . . . . . . 6324 1 268 . 1 1 44 44 ALA H H 1 8.481 0.02 . 1 . . . . . . . . 6324 1 269 . 1 1 44 44 ALA CA C 13 54.186 0.25 . 1 . . . . . . . . 6324 1 270 . 1 1 44 44 ALA HA H 1 3.672 0.02 . 1 . . . . . . . . 6324 1 271 . 1 1 44 44 ALA HB1 H 1 1.293 0.02 . 1 . . . . . . . . 6324 1 272 . 1 1 44 44 ALA HB2 H 1 1.293 0.02 . 1 . . . . . . . . 6324 1 273 . 1 1 44 44 ALA HB3 H 1 1.293 0.02 . 1 . . . . . . . . 6324 1 274 . 1 1 44 44 ALA CB C 13 18.064 0.25 . 1 . . . . . . . . 6324 1 275 . 1 1 45 45 GLU N N 15 112.311 0.25 . 1 . . . . . . . . 6324 1 276 . 1 1 45 45 GLU H H 1 8.151 0.02 . 1 . . . . . . . . 6324 1 277 . 1 1 45 45 GLU CA C 13 56.533 0.25 . 1 . . . . . . . . 6324 1 278 . 1 1 45 45 GLU HA H 1 4.145 0.02 . 1 . . . . . . . . 6324 1 279 . 1 1 45 45 GLU CB C 13 28.687 0.25 . 1 . . . . . . . . 6324 1 280 . 1 1 45 45 GLU HB2 H 1 1.914 0.02 . 2 . . . . . . . . 6324 1 281 . 1 1 45 45 GLU HB3 H 1 2.046 0.02 . 2 . . . . . . . . 6324 1 282 . 1 1 45 45 GLU CG C 13 36.091 0.25 . 1 . . . . . . . . 6324 1 283 . 1 1 45 45 GLU HG2 H 1 2.124 0.02 . 2 . . . . . . . . 6324 1 284 . 1 1 45 45 GLU HG3 H 1 2.205 0.02 . 2 . . . . . . . . 6324 1 285 . 1 1 46 46 ASP N N 15 121.304 0.25 . 1 . . . . . . . . 6324 1 286 . 1 1 46 46 ASP H H 1 7.698 0.02 . 1 . . . . . . . . 6324 1 287 . 1 1 46 46 ASP CA C 13 54.496 0.25 . 1 . . . . . . . . 6324 1 288 . 1 1 46 46 ASP HA H 1 4.800 0.02 . 1 . . . . . . . . 6324 1 289 . 1 1 46 46 ASP CB C 13 41.600 0.25 . 1 . . . . . . . . 6324 1 290 . 1 1 46 46 ASP HB2 H 1 2.337 0.02 . 2 . . . . . . . . 6324 1 291 . 1 1 46 46 ASP HB3 H 1 2.945 0.02 . 2 . . . . . . . . 6324 1 292 . 1 1 47 47 LYS N N 15 118.928 0.25 . 1 . . . . . . . . 6324 1 293 . 1 1 47 47 LYS H H 1 8.316 0.02 . 1 . . . . . . . . 6324 1 294 . 1 1 47 47 LYS CA C 13 54.493 0.25 . 1 . . . . . . . . 6324 1 295 . 1 1 47 47 LYS HA H 1 5.071 0.02 . 1 . . . . . . . . 6324 1 296 . 1 1 47 47 LYS CB C 13 34.817 0.25 . 1 . . . . . . . . 6324 1 297 . 1 1 47 47 LYS HB2 H 1 1.461 0.02 . 2 . . . . . . . . 6324 1 298 . 1 1 47 47 LYS HB3 H 1 1.721 0.02 . 2 . . . . . . . . 6324 1 299 . 1 1 47 47 LYS CG C 13 25.427 0.25 . 1 . . . . . . . . 6324 1 300 . 1 1 47 47 LYS HG2 H 1 1.412 0.02 . 2 . . . . . . . . 6324 1 301 . 1 1 47 47 LYS HG3 H 1 1.508 0.02 . 2 . . . . . . . . 6324 1 302 . 1 1 47 47 LYS CD C 13 29.555 0.25 . 1 . . . . . . . . 6324 1 303 . 1 1 47 47 LYS HD2 H 1 1.515 0.02 . 2 . . . . . . . . 6324 1 304 . 1 1 47 47 LYS HD3 H 1 1.595 0.02 . 2 . . . . . . . . 6324 1 305 . 1 1 47 47 LYS CE C 13 41.977 0.25 . 1 . . . . . . . . 6324 1 306 . 1 1 47 47 LYS HE2 H 1 2.928 0.02 . 1 . . . . . . . . 6324 1 307 . 1 1 48 48 ILE N N 15 123.981 0.25 . 1 . . . . . . . . 6324 1 308 . 1 1 48 48 ILE H H 1 9.041 0.02 . 1 . . . . . . . . 6324 1 309 . 1 1 48 48 ILE CA C 13 58.690 0.25 . 1 . . . . . . . . 6324 1 310 . 1 1 48 48 ILE HA H 1 4.904 0.02 . 1 . . . . . . . . 6324 1 311 . 1 1 48 48 ILE CB C 13 38.892 0.25 . 1 . . . . . . . . 6324 1 312 . 1 1 48 48 ILE HB H 1 1.680 0.02 . 1 . . . . . . . . 6324 1 313 . 1 1 48 48 ILE HG21 H 1 0.561 0.02 . 1 . . . . . . . . 6324 1 314 . 1 1 48 48 ILE HG22 H 1 0.561 0.02 . 1 . . . . . . . . 6324 1 315 . 1 1 48 48 ILE HG23 H 1 0.561 0.02 . 1 . . . . . . . . 6324 1 316 . 1 1 48 48 ILE CG2 C 13 17.461 0.25 . 1 . . . . . . . . 6324 1 317 . 1 1 48 48 ILE CG1 C 13 26.671 0.25 . 1 . . . . . . . . 6324 1 318 . 1 1 48 48 ILE HG12 H 1 0.676 0.02 . 2 . . . . . . . . 6324 1 319 . 1 1 48 48 ILE HG13 H 1 1.266 0.02 . 2 . . . . . . . . 6324 1 320 . 1 1 48 48 ILE HD11 H 1 0.599 0.02 . 1 . . . . . . . . 6324 1 321 . 1 1 48 48 ILE HD12 H 1 0.599 0.02 . 1 . . . . . . . . 6324 1 322 . 1 1 48 48 ILE HD13 H 1 0.599 0.02 . 1 . . . . . . . . 6324 1 323 . 1 1 48 48 ILE CD1 C 13 14.913 0.25 . 1 . . . . . . . . 6324 1 324 . 1 1 49 49 VAL N N 15 125.890 0.25 . 1 . . . . . . . . 6324 1 325 . 1 1 49 49 VAL H H 1 8.875 0.02 . 1 . . . . . . . . 6324 1 326 . 1 1 49 49 VAL CA C 13 59.902 0.25 . 1 . . . . . . . . 6324 1 327 . 1 1 49 49 VAL HA H 1 4.651 0.02 . 1 . . . . . . . . 6324 1 328 . 1 1 49 49 VAL CB C 13 33.126 0.25 . 1 . . . . . . . . 6324 1 329 . 1 1 49 49 VAL HB H 1 1.725 0.02 . 1 . . . . . . . . 6324 1 330 . 1 1 49 49 VAL HG11 H 1 0.406 0.02 . 2 . . . . . . . . 6324 1 331 . 1 1 49 49 VAL HG12 H 1 0.406 0.02 . 2 . . . . . . . . 6324 1 332 . 1 1 49 49 VAL HG13 H 1 0.406 0.02 . 2 . . . . . . . . 6324 1 333 . 1 1 49 49 VAL HG21 H 1 0.703 0.02 . 2 . . . . . . . . 6324 1 334 . 1 1 49 49 VAL HG22 H 1 0.703 0.02 . 2 . . . . . . . . 6324 1 335 . 1 1 49 49 VAL HG23 H 1 0.703 0.02 . 2 . . . . . . . . 6324 1 336 . 1 1 49 49 VAL CG1 C 13 20.890 0.25 . 1 . . . . . . . . 6324 1 337 . 1 1 49 49 VAL CG2 C 13 21.347 0.25 . 1 . . . . . . . . 6324 1 338 . 1 1 50 50 LEU N N 15 127.077 0.25 . 1 . . . . . . . . 6324 1 339 . 1 1 50 50 LEU H H 1 9.008 0.02 . 1 . . . . . . . . 6324 1 340 . 1 1 50 50 LEU CA C 13 52.536 0.25 . 1 . . . . . . . . 6324 1 341 . 1 1 50 50 LEU HA H 1 4.680 0.02 . 1 . . . . . . . . 6324 1 342 . 1 1 50 50 LEU CB C 13 39.825 0.25 . 1 . . . . . . . . 6324 1 343 . 1 1 50 50 LEU HB2 H 1 0.964 0.02 . 2 . . . . . . . . 6324 1 344 . 1 1 50 50 LEU HB3 H 1 1.652 0.02 . 2 . . . . . . . . 6324 1 345 . 1 1 50 50 LEU CG C 13 25.854 0.25 . 1 . . . . . . . . 6324 1 346 . 1 1 50 50 LEU HG H 1 1.687 0.02 . 1 . . . . . . . . 6324 1 347 . 1 1 50 50 LEU HD11 H 1 0.659 0.02 . 2 . . . . . . . . 6324 1 348 . 1 1 50 50 LEU HD12 H 1 0.659 0.02 . 2 . . . . . . . . 6324 1 349 . 1 1 50 50 LEU HD13 H 1 0.659 0.02 . 2 . . . . . . . . 6324 1 350 . 1 1 50 50 LEU HD21 H 1 0.587 0.02 . 2 . . . . . . . . 6324 1 351 . 1 1 50 50 LEU HD22 H 1 0.587 0.02 . 2 . . . . . . . . 6324 1 352 . 1 1 50 50 LEU HD23 H 1 0.587 0.02 . 2 . . . . . . . . 6324 1 353 . 1 1 50 50 LEU CD1 C 13 26.079 0.25 . 1 . . . . . . . . 6324 1 354 . 1 1 50 50 LEU CD2 C 13 21.455 0.25 . 1 . . . . . . . . 6324 1 355 . 1 1 51 51 ILE N N 15 119.844 0.25 . 1 . . . . . . . . 6324 1 356 . 1 1 51 51 ILE H H 1 8.551 0.02 . 1 . . . . . . . . 6324 1 357 . 1 1 51 51 ILE CA C 13 58.272 0.25 . 1 . . . . . . . . 6324 1 358 . 1 1 51 51 ILE HA H 1 4.335 0.02 . 1 . . . . . . . . 6324 1 359 . 1 1 51 51 ILE CB C 13 42.303 0.25 . 1 . . . . . . . . 6324 1 360 . 1 1 51 51 ILE HB H 1 1.418 0.02 . 1 . . . . . . . . 6324 1 361 . 1 1 51 51 ILE HG21 H 1 0.565 0.02 . 1 . . . . . . . . 6324 1 362 . 1 1 51 51 ILE HG22 H 1 0.565 0.02 . 1 . . . . . . . . 6324 1 363 . 1 1 51 51 ILE HG23 H 1 0.565 0.02 . 1 . . . . . . . . 6324 1 364 . 1 1 51 51 ILE CG2 C 13 16.530 0.25 . 1 . . . . . . . . 6324 1 365 . 1 1 51 51 ILE CG1 C 13 27.455 0.25 . 1 . . . . . . . . 6324 1 366 . 1 1 51 51 ILE HG12 H 1 0.748 0.02 . 2 . . . . . . . . 6324 1 367 . 1 1 51 51 ILE HG13 H 1 1.244 0.02 . 2 . . . . . . . . 6324 1 368 . 1 1 51 51 ILE HD11 H 1 0.566 0.02 . 1 . . . . . . . . 6324 1 369 . 1 1 51 51 ILE HD12 H 1 0.566 0.02 . 1 . . . . . . . . 6324 1 370 . 1 1 51 51 ILE HD13 H 1 0.566 0.02 . 1 . . . . . . . . 6324 1 371 . 1 1 51 51 ILE CD1 C 13 14.890 0.25 . 1 . . . . . . . . 6324 1 372 . 1 1 52 52 GLN N N 15 121.955 0.25 . 1 . . . . . . . . 6324 1 373 . 1 1 52 52 GLN H H 1 9.711 0.02 . 1 . . . . . . . . 6324 1 374 . 1 1 52 52 GLN CA C 13 56.904 0.25 . 1 . . . . . . . . 6324 1 375 . 1 1 52 52 GLN HA H 1 3.237 0.02 . 1 . . . . . . . . 6324 1 376 . 1 1 52 52 GLN CB C 13 25.280 0.25 . 1 . . . . . . . . 6324 1 377 . 1 1 52 52 GLN HB2 H 1 2.042 0.02 . 2 . . . . . . . . 6324 1 378 . 1 1 52 52 GLN HB3 H 1 2.235 0.02 . 2 . . . . . . . . 6324 1 379 . 1 1 52 52 GLN CG C 13 33.741 0.25 . 1 . . . . . . . . 6324 1 380 . 1 1 52 52 GLN HG2 H 1 2.202 0.02 . 2 . . . . . . . . 6324 1 381 . 1 1 52 52 GLN HG3 H 1 2.373 0.02 . 2 . . . . . . . . 6324 1 382 . 1 1 52 52 GLN NE2 N 15 111.440 0.25 . 1 . . . . . . . . 6324 1 383 . 1 1 52 52 GLN HE21 H 1 6.932 0.02 . 2 . . . . . . . . 6324 1 384 . 1 1 52 52 GLN HE22 H 1 7.535 0.02 . 2 . . . . . . . . 6324 1 385 . 1 1 53 53 ASN N N 15 119.175 0.25 . 1 . . . . . . . . 6324 1 386 . 1 1 53 53 ASN H H 1 7.374 0.02 . 1 . . . . . . . . 6324 1 387 . 1 1 53 53 ASN CA C 13 54.849 0.25 . 1 . . . . . . . . 6324 1 388 . 1 1 53 53 ASN HA H 1 4.320 0.02 . 1 . . . . . . . . 6324 1 389 . 1 1 53 53 ASN CB C 13 37.381 0.25 . 1 . . . . . . . . 6324 1 390 . 1 1 53 53 ASN HB2 H 1 3.036 0.02 . 2 . . . . . . . . 6324 1 391 . 1 1 53 53 ASN HB3 H 1 3.211 0.02 . 2 . . . . . . . . 6324 1 392 . 1 1 53 53 ASN ND2 N 15 114.909 0.25 . 1 . . . . . . . . 6324 1 393 . 1 1 53 53 ASN HD21 H 1 7.287 0.02 . 2 . . . . . . . . 6324 1 394 . 1 1 53 53 ASN HD22 H 1 7.977 0.02 . 2 . . . . . . . . 6324 1 395 . 1 1 54 54 GLY N N 15 110.484 0.25 . 1 . . . . . . . . 6324 1 396 . 1 1 54 54 GLY H H 1 8.790 0.02 . 1 . . . . . . . . 6324 1 397 . 1 1 54 54 GLY CA C 13 46.053 0.25 . 1 . . . . . . . . 6324 1 398 . 1 1 54 54 GLY HA2 H 1 3.902 0.02 . 2 . . . . . . . . 6324 1 399 . 1 1 54 54 GLY HA3 H 1 4.123 0.02 . 2 . . . . . . . . 6324 1 400 . 1 1 55 55 VAL N N 15 110.408 0.25 . 1 . . . . . . . . 6324 1 401 . 1 1 55 55 VAL H H 1 7.314 0.02 . 1 . . . . . . . . 6324 1 402 . 1 1 55 55 VAL CA C 13 63.828 0.25 . 1 . . . . . . . . 6324 1 403 . 1 1 55 55 VAL HA H 1 3.846 0.02 . 1 . . . . . . . . 6324 1 404 . 1 1 55 55 VAL CB C 13 30.170 0.25 . 1 . . . . . . . . 6324 1 405 . 1 1 55 55 VAL HB H 1 2.290 0.02 . 1 . . . . . . . . 6324 1 406 . 1 1 55 55 VAL HG11 H 1 0.642 0.02 . 2 . . . . . . . . 6324 1 407 . 1 1 55 55 VAL HG12 H 1 0.642 0.02 . 2 . . . . . . . . 6324 1 408 . 1 1 55 55 VAL HG13 H 1 0.642 0.02 . 2 . . . . . . . . 6324 1 409 . 1 1 55 55 VAL HG21 H 1 0.935 0.02 . 2 . . . . . . . . 6324 1 410 . 1 1 55 55 VAL HG22 H 1 0.935 0.02 . 2 . . . . . . . . 6324 1 411 . 1 1 55 55 VAL HG23 H 1 0.935 0.02 . 2 . . . . . . . . 6324 1 412 . 1 1 55 55 VAL CG1 C 13 17.412 0.25 . 1 . . . . . . . . 6324 1 413 . 1 1 55 55 VAL CG2 C 13 20.508 0.25 . 1 . . . . . . . . 6324 1 414 . 1 1 56 56 PHE N N 15 119.850 0.25 . 1 . . . . . . . . 6324 1 415 . 1 1 56 56 PHE H H 1 7.577 0.02 . 1 . . . . . . . . 6324 1 416 . 1 1 56 56 PHE CA C 13 61.393 0.25 . 1 . . . . . . . . 6324 1 417 . 1 1 56 56 PHE HA H 1 4.199 0.02 . 1 . . . . . . . . 6324 1 418 . 1 1 56 56 PHE CB C 13 38.224 0.25 . 1 . . . . . . . . 6324 1 419 . 1 1 56 56 PHE HB3 H 1 3.066 0.02 . 2 . . . . . . . . 6324 1 420 . 1 1 56 56 PHE HB2 H 1 2.630 0.02 . 2 . . . . . . . . 6324 1 421 . 1 1 56 56 PHE HD1 H 1 7.379 0.02 . 1 . . . . . . . . 6324 1 422 . 1 1 56 56 PHE HE1 H 1 7.658 0.02 . 1 . . . . . . . . 6324 1 423 . 1 1 57 57 TRP N N 15 118.779 0.25 . 1 . . . . . . . . 6324 1 424 . 1 1 57 57 TRP H H 1 8.042 0.02 . 1 . . . . . . . . 6324 1 425 . 1 1 57 57 TRP CA C 13 59.157 0.25 . 1 . . . . . . . . 6324 1 426 . 1 1 57 57 TRP HA H 1 4.109 0.02 . 1 . . . . . . . . 6324 1 427 . 1 1 57 57 TRP CB C 13 28.006 0.25 . 1 . . . . . . . . 6324 1 428 . 1 1 57 57 TRP HB2 H 1 3.268 0.02 . 1 . . . . . . . . 6324 1 429 . 1 1 57 57 TRP NE1 N 15 128.011 0.25 . 1 . . . . . . . . 6324 1 430 . 1 1 57 57 TRP HD1 H 1 8.071 0.02 . 1 . . . . . . . . 6324 1 431 . 1 1 57 57 TRP HE3 H 1 7.581 0.02 . 1 . . . . . . . . 6324 1 432 . 1 1 57 57 TRP HE1 H 1 9.463 0.02 . 1 . . . . . . . . 6324 1 433 . 1 1 57 57 TRP HZ2 H 1 7.443 0.02 . 1 . . . . . . . . 6324 1 434 . 1 1 58 58 ALA N N 15 119.321 0.25 . 1 . . . . . . . . 6324 1 435 . 1 1 58 58 ALA H H 1 7.706 0.02 . 1 . . . . . . . . 6324 1 436 . 1 1 58 58 ALA CA C 13 52.850 0.25 . 1 . . . . . . . . 6324 1 437 . 1 1 58 58 ALA HA H 1 3.864 0.02 . 1 . . . . . . . . 6324 1 438 . 1 1 58 58 ALA HB1 H 1 1.149 0.02 . 1 . . . . . . . . 6324 1 439 . 1 1 58 58 ALA HB2 H 1 1.149 0.02 . 1 . . . . . . . . 6324 1 440 . 1 1 58 58 ALA HB3 H 1 1.149 0.02 . 1 . . . . . . . . 6324 1 441 . 1 1 58 58 ALA CB C 13 18.208 0.25 . 1 . . . . . . . . 6324 1 442 . 1 1 59 59 LEU N N 15 114.193 0.25 . 1 . . . . . . . . 6324 1 443 . 1 1 59 59 LEU H H 1 6.755 0.02 . 1 . . . . . . . . 6324 1 444 . 1 1 59 59 LEU CA C 13 54.457 0.25 . 1 . . . . . . . . 6324 1 445 . 1 1 59 59 LEU HA H 1 4.315 0.02 . 1 . . . . . . . . 6324 1 446 . 1 1 59 59 LEU CB C 13 42.115 0.25 . 1 . . . . . . . . 6324 1 447 . 1 1 59 59 LEU HB2 H 1 1.683 0.02 . 2 . . . . . . . . 6324 1 448 . 1 1 59 59 LEU HB3 H 1 1.711 0.02 . 2 . . . . . . . . 6324 1 449 . 1 1 59 59 LEU CG C 13 27.472 0.25 . 1 . . . . . . . . 6324 1 450 . 1 1 59 59 LEU HG H 1 1.408 0.02 . 1 . . . . . . . . 6324 1 451 . 1 1 59 59 LEU HD11 H 1 0.459 0.02 . 2 . . . . . . . . 6324 1 452 . 1 1 59 59 LEU HD12 H 1 0.459 0.02 . 2 . . . . . . . . 6324 1 453 . 1 1 59 59 LEU HD13 H 1 0.459 0.02 . 2 . . . . . . . . 6324 1 454 . 1 1 59 59 LEU HD21 H 1 0.619 0.02 . 2 . . . . . . . . 6324 1 455 . 1 1 59 59 LEU HD22 H 1 0.619 0.02 . 2 . . . . . . . . 6324 1 456 . 1 1 59 59 LEU HD23 H 1 0.619 0.02 . 2 . . . . . . . . 6324 1 457 . 1 1 59 59 LEU CD1 C 13 23.071 0.25 . 1 . . . . . . . . 6324 1 458 . 1 1 59 59 LEU CD2 C 13 24.794 0.25 . 1 . . . . . . . . 6324 1 459 . 1 1 60 60 GLU N N 15 118.199 0.25 . 1 . . . . . . . . 6324 1 460 . 1 1 60 60 GLU H H 1 7.368 0.02 . 1 . . . . . . . . 6324 1 461 . 1 1 60 60 GLU CA C 13 53.686 0.25 . 1 . . . . . . . . 6324 1 462 . 1 1 60 60 GLU HA H 1 4.368 0.02 . 1 . . . . . . . . 6324 1 463 . 1 1 60 60 GLU CB C 13 31.815 0.25 . 1 . . . . . . . . 6324 1 464 . 1 1 60 60 GLU HB2 H 1 2.063 0.02 . 1 . . . . . . . . 6324 1 465 . 1 1 60 60 GLU CG C 13 35.699 0.25 . 1 . . . . . . . . 6324 1 466 . 1 1 60 60 GLU HG2 H 1 2.096 0.02 . 2 . . . . . . . . 6324 1 467 . 1 1 60 60 GLU HG3 H 1 2.173 0.02 . 2 . . . . . . . . 6324 1 468 . 1 1 61 61 GLU N N 15 119.822 0.25 . 1 . . . . . . . . 6324 1 469 . 1 1 61 61 GLU H H 1 8.475 0.02 . 1 . . . . . . . . 6324 1 470 . 1 1 61 61 GLU CA C 13 55.551 0.25 . 1 . . . . . . . . 6324 1 471 . 1 1 61 61 GLU HA H 1 4.184 0.02 . 1 . . . . . . . . 6324 1 472 . 1 1 61 61 GLU CB C 13 28.583 0.25 . 1 . . . . . . . . 6324 1 473 . 1 1 61 61 GLU HB3 H 1 1.903 0.02 . 2 . . . . . . . . 6324 1 474 . 1 1 61 61 GLU HB2 H 1 1.821 0.02 . 2 . . . . . . . . 6324 1 475 . 1 1 61 61 GLU CG C 13 35.792 0.25 . 1 . . . . . . . . 6324 1 476 . 1 1 61 61 GLU HG2 H 1 2.132 0.02 . 2 . . . . . . . . 6324 1 477 . 1 1 61 61 GLU HG3 H 1 2.174 0.02 . 2 . . . . . . . . 6324 1 478 . 1 1 62 62 LEU N N 15 127.071 0.25 . 1 . . . . . . . . 6324 1 479 . 1 1 62 62 LEU H H 1 8.354 0.02 . 1 . . . . . . . . 6324 1 480 . 1 1 62 62 LEU CA C 13 54.075 0.25 . 1 . . . . . . . . 6324 1 481 . 1 1 62 62 LEU HA H 1 4.324 0.02 . 1 . . . . . . . . 6324 1 482 . 1 1 62 62 LEU CB C 13 42.708 0.25 . 1 . . . . . . . . 6324 1 483 . 1 1 62 62 LEU HB2 H 1 0.969 0.02 . 2 . . . . . . . . 6324 1 484 . 1 1 62 62 LEU HB3 H 1 1.656 0.02 . 2 . . . . . . . . 6324 1 485 . 1 1 62 62 LEU CG C 13 26.040 0.25 . 1 . . . . . . . . 6324 1 486 . 1 1 62 62 LEU HG H 1 1.742 0.02 . 1 . . . . . . . . 6324 1 487 . 1 1 62 62 LEU HD11 H 1 0.740 0.02 . 2 . . . . . . . . 6324 1 488 . 1 1 62 62 LEU HD12 H 1 0.740 0.02 . 2 . . . . . . . . 6324 1 489 . 1 1 62 62 LEU HD13 H 1 0.740 0.02 . 2 . . . . . . . . 6324 1 490 . 1 1 62 62 LEU HD21 H 1 0.930 0.02 . 2 . . . . . . . . 6324 1 491 . 1 1 62 62 LEU HD22 H 1 0.930 0.02 . 2 . . . . . . . . 6324 1 492 . 1 1 62 62 LEU HD23 H 1 0.930 0.02 . 2 . . . . . . . . 6324 1 493 . 1 1 62 62 LEU CD1 C 13 25.718 0.25 . 1 . . . . . . . . 6324 1 494 . 1 1 62 62 LEU CD2 C 13 23.387 0.25 . 1 . . . . . . . . 6324 1 495 . 1 1 63 63 GLU N N 15 123.794 0.25 . 1 . . . . . . . . 6324 1 496 . 1 1 63 63 GLU H H 1 8.509 0.02 . 1 . . . . . . . . 6324 1 497 . 1 1 63 63 GLU CA C 13 54.994 0.25 . 1 . . . . . . . . 6324 1 498 . 1 1 63 63 GLU HA H 1 4.214 0.02 . 1 . . . . . . . . 6324 1 499 . 1 1 63 63 GLU CB C 13 28.768 0.25 . 1 . . . . . . . . 6324 1 500 . 1 1 63 63 GLU HB2 H 1 1.809 0.02 . 2 . . . . . . . . 6324 1 501 . 1 1 63 63 GLU HB3 H 1 1.906 0.02 . 2 . . . . . . . . 6324 1 502 . 1 1 63 63 GLU CG C 13 35.868 0.25 . 1 . . . . . . . . 6324 1 503 . 1 1 63 63 GLU HG2 H 1 2.049 0.02 . 1 . . . . . . . . 6324 1 504 . 1 1 64 64 THR N N 15 118.650 0.25 . 1 . . . . . . . . 6324 1 505 . 1 1 64 64 THR H H 1 7.531 0.02 . 1 . . . . . . . . 6324 1 506 . 1 1 64 64 THR CA C 13 56.903 0.25 . 1 . . . . . . . . 6324 1 507 . 1 1 64 64 THR HA H 1 4.870 0.02 . 1 . . . . . . . . 6324 1 508 . 1 1 64 64 THR CB C 13 68.700 0.25 . 1 . . . . . . . . 6324 1 509 . 1 1 64 64 THR HB H 1 3.973 0.02 . 1 . . . . . . . . 6324 1 510 . 1 1 64 64 THR HG21 H 1 0.733 0.02 . 1 . . . . . . . . 6324 1 511 . 1 1 64 64 THR HG22 H 1 0.733 0.02 . 1 . . . . . . . . 6324 1 512 . 1 1 64 64 THR HG23 H 1 0.733 0.02 . 1 . . . . . . . . 6324 1 513 . 1 1 64 64 THR HG1 H 1 5.070 0.02 . 1 . . . . . . . . 6324 1 514 . 1 1 64 64 THR CG2 C 13 18.634 0.25 . 1 . . . . . . . . 6324 1 515 . 1 1 65 65 PRO CA C 13 62.141 0.25 . 1 . . . . . . . . 6324 1 516 . 1 1 65 65 PRO HA H 1 4.560 0.02 . 1 . . . . . . . . 6324 1 517 . 1 1 65 65 PRO CB C 13 31.945 0.25 . 1 . . . . . . . . 6324 1 518 . 1 1 65 65 PRO HB2 H 1 1.610 0.02 . 2 . . . . . . . . 6324 1 519 . 1 1 65 65 PRO HB3 H 1 2.141 0.02 . 2 . . . . . . . . 6324 1 520 . 1 1 65 65 PRO CG C 13 26.515 0.25 . 1 . . . . . . . . 6324 1 521 . 1 1 65 65 PRO HG2 H 1 1.636 0.02 . 2 . . . . . . . . 6324 1 522 . 1 1 65 65 PRO HG3 H 1 1.944 0.02 . 2 . . . . . . . . 6324 1 523 . 1 1 65 65 PRO CD C 13 51.209 0.25 . 1 . . . . . . . . 6324 1 524 . 1 1 65 65 PRO HD2 H 1 3.611 0.02 . 2 . . . . . . . . 6324 1 525 . 1 1 65 65 PRO HD3 H 1 3.886 0.02 . 2 . . . . . . . . 6324 1 526 . 1 1 66 66 ALA N N 15 123.570 0.25 . 1 . . . . . . . . 6324 1 527 . 1 1 66 66 ALA H H 1 7.265 0.02 . 1 . . . . . . . . 6324 1 528 . 1 1 66 66 ALA CA C 13 51.627 0.25 . 1 . . . . . . . . 6324 1 529 . 1 1 66 66 ALA HA H 1 4.233 0.02 . 1 . . . . . . . . 6324 1 530 . 1 1 66 66 ALA HB1 H 1 1.100 0.02 . 1 . . . . . . . . 6324 1 531 . 1 1 66 66 ALA HB2 H 1 1.100 0.02 . 1 . . . . . . . . 6324 1 532 . 1 1 66 66 ALA HB3 H 1 1.100 0.02 . 1 . . . . . . . . 6324 1 533 . 1 1 66 66 ALA CB C 13 20.240 0.25 . 1 . . . . . . . . 6324 1 534 . 1 1 67 67 LYS N N 15 118.483 0.25 . 1 . . . . . . . . 6324 1 535 . 1 1 67 67 LYS H H 1 7.279 0.02 . 1 . . . . . . . . 6324 1 536 . 1 1 67 67 LYS CA C 13 55.762 0.25 . 1 . . . . . . . . 6324 1 537 . 1 1 67 67 LYS HA H 1 4.022 0.02 . 1 . . . . . . . . 6324 1 538 . 1 1 67 67 LYS CB C 13 33.084 0.25 . 1 . . . . . . . . 6324 1 539 . 1 1 67 67 LYS HB2 H 1 1.582 0.02 . 2 . . . . . . . . 6324 1 540 . 1 1 67 67 LYS HB3 H 1 1.680 0.02 . 2 . . . . . . . . 6324 1 541 . 1 1 67 67 LYS CG C 13 24.830 0.25 . 1 . . . . . . . . 6324 1 542 . 1 1 67 67 LYS HG2 H 1 1.401 0.02 . 2 . . . . . . . . 6324 1 543 . 1 1 67 67 LYS HG3 H 1 1.453 0.02 . 2 . . . . . . . . 6324 1 544 . 1 1 67 67 LYS CD C 13 28.570 0.25 . 1 . . . . . . . . 6324 1 545 . 1 1 67 67 LYS HD2 H 1 1.529 0.02 . 2 . . . . . . . . 6324 1 546 . 1 1 67 67 LYS HD3 H 1 1.637 0.02 . 2 . . . . . . . . 6324 1 547 . 1 1 67 67 LYS CE C 13 42.080 0.25 . 1 . . . . . . . . 6324 1 548 . 1 1 67 67 LYS HE2 H 1 2.903 0.02 . 1 . . . . . . . . 6324 1 549 . 1 1 68 68 VAL N N 15 121.883 0.25 . 1 . . . . . . . . 6324 1 550 . 1 1 68 68 VAL H H 1 7.117 0.02 . 1 . . . . . . . . 6324 1 551 . 1 1 68 68 VAL CA C 13 59.142 0.25 . 1 . . . . . . . . 6324 1 552 . 1 1 68 68 VAL HA H 1 4.793 0.02 . 1 . . . . . . . . 6324 1 553 . 1 1 68 68 VAL CB C 13 33.268 0.25 . 1 . . . . . . . . 6324 1 554 . 1 1 68 68 VAL HB H 1 1.525 0.02 . 1 . . . . . . . . 6324 1 555 . 1 1 68 68 VAL HG11 H 1 0.575 0.02 . 1 . . . . . . . . 6324 1 556 . 1 1 68 68 VAL HG12 H 1 0.575 0.02 . 1 . . . . . . . . 6324 1 557 . 1 1 68 68 VAL HG13 H 1 0.575 0.02 . 1 . . . . . . . . 6324 1 558 . 1 1 68 68 VAL CG1 C 13 21.389 0.25 . 1 . . . . . . . . 6324 1 559 . 1 1 69 69 TYR N N 15 122.849 0.25 . 1 . . . . . . . . 6324 1 560 . 1 1 69 69 TYR H H 1 8.690 0.02 . 1 . . . . . . . . 6324 1 561 . 1 1 69 69 TYR CA C 13 54.830 0.25 . 1 . . . . . . . . 6324 1 562 . 1 1 69 69 TYR HA H 1 4.914 0.02 . 1 . . . . . . . . 6324 1 563 . 1 1 69 69 TYR CB C 13 42.833 0.25 . 1 . . . . . . . . 6324 1 564 . 1 1 69 69 TYR HB3 H 1 2.749 0.02 . 2 . . . . . . . . 6324 1 565 . 1 1 69 69 TYR HB2 H 1 2.342 0.02 . 2 . . . . . . . . 6324 1 566 . 1 1 69 69 TYR HD1 H 1 6.913 0.02 . 1 . . . . . . . . 6324 1 567 . 1 1 69 69 TYR HE1 H 1 6.655 0.02 . 1 . . . . . . . . 6324 1 568 . 1 1 70 70 ALA N N 15 120.912 0.25 . 1 . . . . . . . . 6324 1 569 . 1 1 70 70 ALA H H 1 8.526 0.02 . 1 . . . . . . . . 6324 1 570 . 1 1 70 70 ALA CA C 13 49.010 0.25 . 1 . . . . . . . . 6324 1 571 . 1 1 70 70 ALA HA H 1 5.244 0.02 . 1 . . . . . . . . 6324 1 572 . 1 1 70 70 ALA HB1 H 1 0.872 0.02 . 1 . . . . . . . . 6324 1 573 . 1 1 70 70 ALA HB2 H 1 0.872 0.02 . 1 . . . . . . . . 6324 1 574 . 1 1 70 70 ALA HB3 H 1 0.872 0.02 . 1 . . . . . . . . 6324 1 575 . 1 1 70 70 ALA CB C 13 21.272 0.25 . 1 . . . . . . . . 6324 1 576 . 1 1 71 71 ILE N N 15 120.946 0.25 . 1 . . . . . . . . 6324 1 577 . 1 1 71 71 ILE H H 1 7.631 0.02 . 1 . . . . . . . . 6324 1 578 . 1 1 71 71 ILE CA C 13 58.457 0.25 . 1 . . . . . . . . 6324 1 579 . 1 1 71 71 ILE HA H 1 4.002 0.02 . 1 . . . . . . . . 6324 1 580 . 1 1 71 71 ILE CB C 13 34.770 0.25 . 1 . . . . . . . . 6324 1 581 . 1 1 71 71 ILE HB H 1 1.901 0.02 . 1 . . . . . . . . 6324 1 582 . 1 1 71 71 ILE HG21 H 1 0.352 0.02 . 1 . . . . . . . . 6324 1 583 . 1 1 71 71 ILE HG22 H 1 0.352 0.02 . 1 . . . . . . . . 6324 1 584 . 1 1 71 71 ILE HG23 H 1 0.352 0.02 . 1 . . . . . . . . 6324 1 585 . 1 1 71 71 ILE CG2 C 13 16.968 0.25 . 1 . . . . . . . . 6324 1 586 . 1 1 71 71 ILE CG1 C 13 25.955 0.25 . 1 . . . . . . . . 6324 1 587 . 1 1 71 71 ILE HG12 H 1 0.885 0.02 . 2 . . . . . . . . 6324 1 588 . 1 1 71 71 ILE HG13 H 1 1.265 0.02 . 2 . . . . . . . . 6324 1 589 . 1 1 71 71 ILE HD11 H 1 -0.097 0.02 . 1 . . . . . . . . 6324 1 590 . 1 1 71 71 ILE HD12 H 1 -0.097 0.02 . 1 . . . . . . . . 6324 1 591 . 1 1 71 71 ILE HD13 H 1 -0.097 0.02 . 1 . . . . . . . . 6324 1 592 . 1 1 71 71 ILE CD1 C 13 7.599 0.25 . 1 . . . . . . . . 6324 1 593 . 1 1 72 72 LYS N N 15 132.708 0.25 . 1 . . . . . . . . 6324 1 594 . 1 1 72 72 LYS H H 1 9.293 0.02 . 1 . . . . . . . . 6324 1 595 . 1 1 72 72 LYS CA C 13 60.246 0.25 . 1 . . . . . . . . 6324 1 596 . 1 1 72 72 LYS HA H 1 3.641 0.02 . 1 . . . . . . . . 6324 1 597 . 1 1 72 72 LYS CB C 13 32.705 0.25 . 1 . . . . . . . . 6324 1 598 . 1 1 72 72 LYS HB2 H 1 1.632 0.02 . 1 . . . . . . . . 6324 1 599 . 1 1 72 72 LYS CG C 13 24.643 0.25 . 1 . . . . . . . . 6324 1 600 . 1 1 72 72 LYS HG2 H 1 1.399 0.02 . 1 . . . . . . . . 6324 1 601 . 1 1 72 72 LYS CD C 13 29.279 0.25 . 1 . . . . . . . . 6324 1 602 . 1 1 72 72 LYS HD2 H 1 1.517 0.02 . 2 . . . . . . . . 6324 1 603 . 1 1 72 72 LYS HD3 H 1 1.591 0.02 . 2 . . . . . . . . 6324 1 604 . 1 1 72 72 LYS CE C 13 41.600 0.25 . 1 . . . . . . . . 6324 1 605 . 1 1 72 72 LYS HE2 H 1 2.737 0.02 . 1 . . . . . . . . 6324 1 606 . 1 1 73 73 ASP N N 15 115.719 0.25 . 1 . . . . . . . . 6324 1 607 . 1 1 73 73 ASP H H 1 8.974 0.02 . 1 . . . . . . . . 6324 1 608 . 1 1 73 73 ASP CA C 13 56.913 0.25 . 1 . . . . . . . . 6324 1 609 . 1 1 73 73 ASP HA H 1 4.141 0.02 . 1 . . . . . . . . 6324 1 610 . 1 1 73 73 ASP CB C 13 39.643 0.25 . 1 . . . . . . . . 6324 1 611 . 1 1 73 73 ASP HB2 H 1 2.298 0.02 . 2 . . . . . . . . 6324 1 612 . 1 1 73 73 ASP HB3 H 1 2.628 0.02 . 2 . . . . . . . . 6324 1 613 . 1 1 74 74 ASP N N 15 117.458 0.25 . 1 . . . . . . . . 6324 1 614 . 1 1 74 74 ASP H H 1 6.516 0.02 . 1 . . . . . . . . 6324 1 615 . 1 1 74 74 ASP CA C 13 56.137 0.25 . 1 . . . . . . . . 6324 1 616 . 1 1 74 74 ASP HA H 1 4.269 0.02 . 1 . . . . . . . . 6324 1 617 . 1 1 74 74 ASP CB C 13 40.589 0.25 . 1 . . . . . . . . 6324 1 618 . 1 1 74 74 ASP HB2 H 1 2.515 0.02 . 1 . . . . . . . . 6324 1 619 . 1 1 75 75 PHE N N 15 124.048 0.25 . 1 . . . . . . . . 6324 1 620 . 1 1 75 75 PHE H H 1 7.771 0.02 . 1 . . . . . . . . 6324 1 621 . 1 1 75 75 PHE CA C 13 61.756 0.25 . 1 . . . . . . . . 6324 1 622 . 1 1 75 75 PHE HA H 1 4.019 0.02 . 1 . . . . . . . . 6324 1 623 . 1 1 75 75 PHE CB C 13 40.311 0.25 . 1 . . . . . . . . 6324 1 624 . 1 1 75 75 PHE HB2 H 1 2.627 0.02 . 2 . . . . . . . . 6324 1 625 . 1 1 75 75 PHE HB3 H 1 3.011 0.02 . 2 . . . . . . . . 6324 1 626 . 1 1 75 75 PHE HD1 H 1 6.792 0.02 . 1 . . . . . . . . 6324 1 627 . 1 1 75 75 PHE HE1 H 1 7.127 0.02 . 1 . . . . . . . . 6324 1 628 . 1 1 75 75 PHE HZ H 1 6.540 0.02 . 1 . . . . . . . . 6324 1 629 . 1 1 76 76 LEU N N 15 117.640 0.25 . 1 . . . . . . . . 6324 1 630 . 1 1 76 76 LEU H H 1 8.445 0.02 . 1 . . . . . . . . 6324 1 631 . 1 1 76 76 LEU CA C 13 56.744 0.25 . 1 . . . . . . . . 6324 1 632 . 1 1 76 76 LEU HA H 1 4.242 0.02 . 1 . . . . . . . . 6324 1 633 . 1 1 76 76 LEU CB C 13 40.193 0.25 . 1 . . . . . . . . 6324 1 634 . 1 1 76 76 LEU HB2 H 1 1.561 0.02 . 2 . . . . . . . . 6324 1 635 . 1 1 76 76 LEU HB3 H 1 1.659 0.02 . 2 . . . . . . . . 6324 1 636 . 1 1 76 76 LEU CG C 13 27.635 0.25 . 1 . . . . . . . . 6324 1 637 . 1 1 76 76 LEU HG H 1 1.957 0.02 . 1 . . . . . . . . 6324 1 638 . 1 1 76 76 LEU HD11 H 1 0.869 0.02 . 2 . . . . . . . . 6324 1 639 . 1 1 76 76 LEU HD12 H 1 0.869 0.02 . 2 . . . . . . . . 6324 1 640 . 1 1 76 76 LEU HD13 H 1 0.869 0.02 . 2 . . . . . . . . 6324 1 641 . 1 1 76 76 LEU HD21 H 1 0.867 0.02 . 2 . . . . . . . . 6324 1 642 . 1 1 76 76 LEU HD22 H 1 0.867 0.02 . 2 . . . . . . . . 6324 1 643 . 1 1 76 76 LEU HD23 H 1 0.867 0.02 . 2 . . . . . . . . 6324 1 644 . 1 1 76 76 LEU CD1 C 13 25.132 0.25 . 1 . . . . . . . . 6324 1 645 . 1 1 76 76 LEU CD2 C 13 22.644 0.25 . 1 . . . . . . . . 6324 1 646 . 1 1 77 77 ALA N N 15 120.861 0.25 . 1 . . . . . . . . 6324 1 647 . 1 1 77 77 ALA H H 1 7.771 0.02 . 1 . . . . . . . . 6324 1 648 . 1 1 77 77 ALA CA C 13 53.893 0.25 . 1 . . . . . . . . 6324 1 649 . 1 1 77 77 ALA HA H 1 4.094 0.02 . 1 . . . . . . . . 6324 1 650 . 1 1 77 77 ALA HB1 H 1 1.460 0.02 . 1 . . . . . . . . 6324 1 651 . 1 1 77 77 ALA HB2 H 1 1.460 0.02 . 1 . . . . . . . . 6324 1 652 . 1 1 77 77 ALA HB3 H 1 1.460 0.02 . 1 . . . . . . . . 6324 1 653 . 1 1 77 77 ALA CB C 13 18.267 0.25 . 1 . . . . . . . . 6324 1 654 . 1 1 78 78 ARG N N 15 115.370 0.25 . 1 . . . . . . . . 6324 1 655 . 1 1 78 78 ARG H H 1 6.751 0.02 . 1 . . . . . . . . 6324 1 656 . 1 1 78 78 ARG CA C 13 55.570 0.25 . 1 . . . . . . . . 6324 1 657 . 1 1 78 78 ARG HA H 1 4.094 0.02 . 1 . . . . . . . . 6324 1 658 . 1 1 78 78 ARG HB2 H 1 1.081 0.02 . 1 . . . . . . . . 6324 1 659 . 1 1 78 78 ARG HG2 H 1 2.113 0.02 . 1 . . . . . . . . 6324 1 660 . 1 1 78 78 ARG CD C 13 42.314 0.25 . 1 . . . . . . . . 6324 1 661 . 1 1 78 78 ARG HD2 H 1 2.144 0.02 . 2 . . . . . . . . 6324 1 662 . 1 1 78 78 ARG HD3 H 1 2.644 0.02 . 2 . . . . . . . . 6324 1 663 . 1 1 79 79 GLY N N 15 105.354 0.25 . 1 . . . . . . . . 6324 1 664 . 1 1 79 79 GLY H H 1 7.465 0.02 . 1 . . . . . . . . 6324 1 665 . 1 1 79 79 GLY CA C 13 45.064 0.25 . 1 . . . . . . . . 6324 1 666 . 1 1 79 79 GLY HA2 H 1 3.433 0.02 . 2 . . . . . . . . 6324 1 667 . 1 1 79 79 GLY HA3 H 1 3.755 0.02 . 2 . . . . . . . . 6324 1 668 . 1 1 80 80 TYR N N 15 118.629 0.25 . 1 . . . . . . . . 6324 1 669 . 1 1 80 80 TYR H H 1 6.166 0.02 . 1 . . . . . . . . 6324 1 670 . 1 1 80 80 TYR CA C 13 57.239 0.25 . 1 . . . . . . . . 6324 1 671 . 1 1 80 80 TYR HA H 1 4.216 0.02 . 1 . . . . . . . . 6324 1 672 . 1 1 80 80 TYR CB C 13 40.206 0.25 . 1 . . . . . . . . 6324 1 673 . 1 1 80 80 TYR HB2 H 1 2.671 0.02 . 1 . . . . . . . . 6324 1 674 . 1 1 80 80 TYR HD1 H 1 6.370 0.02 . 1 . . . . . . . . 6324 1 675 . 1 1 80 80 TYR HE1 H 1 6.610 0.02 . 1 . . . . . . . . 6324 1 676 . 1 1 81 81 SER N N 15 115.083 0.25 . 1 . . . . . . . . 6324 1 677 . 1 1 81 81 SER H H 1 8.965 0.02 . 1 . . . . . . . . 6324 1 678 . 1 1 81 81 SER CA C 13 56.330 0.25 . 1 . . . . . . . . 6324 1 679 . 1 1 81 81 SER HA H 1 4.716 0.02 . 1 . . . . . . . . 6324 1 680 . 1 1 81 81 SER CB C 13 64.770 0.25 . 1 . . . . . . . . 6324 1 681 . 1 1 81 81 SER HB2 H 1 3.802 0.02 . 2 . . . . . . . . 6324 1 682 . 1 1 81 81 SER HB3 H 1 3.850 0.02 . 2 . . . . . . . . 6324 1 683 . 1 1 81 81 SER HG H 1 6.338 0.02 . 1 . . . . . . . . 6324 1 684 . 1 1 82 82 GLU N N 15 123.795 0.25 . 1 . . . . . . . . 6324 1 685 . 1 1 82 82 GLU H H 1 9.419 0.02 . 1 . . . . . . . . 6324 1 686 . 1 1 82 82 GLU CA C 13 60.707 0.25 . 1 . . . . . . . . 6324 1 687 . 1 1 82 82 GLU HA H 1 3.789 0.02 . 1 . . . . . . . . 6324 1 688 . 1 1 82 82 GLU CB C 13 28.943 0.25 . 1 . . . . . . . . 6324 1 689 . 1 1 82 82 GLU HB2 H 1 1.989 0.02 . 1 . . . . . . . . 6324 1 690 . 1 1 82 82 GLU CG C 13 36.917 0.25 . 1 . . . . . . . . 6324 1 691 . 1 1 82 82 GLU HG2 H 1 2.209 0.02 . 2 . . . . . . . . 6324 1 692 . 1 1 82 82 GLU HG3 H 1 2.290 0.02 . 2 . . . . . . . . 6324 1 693 . 1 1 83 83 GLU N N 15 116.324 0.25 . 1 . . . . . . . . 6324 1 694 . 1 1 83 83 GLU H H 1 8.850 0.02 . 1 . . . . . . . . 6324 1 695 . 1 1 83 83 GLU CA C 13 57.836 0.25 . 1 . . . . . . . . 6324 1 696 . 1 1 83 83 GLU HA H 1 4.054 0.02 . 1 . . . . . . . . 6324 1 697 . 1 1 83 83 GLU CB C 13 28.146 0.25 . 1 . . . . . . . . 6324 1 698 . 1 1 83 83 GLU HB2 H 1 1.925 0.02 . 2 . . . . . . . . 6324 1 699 . 1 1 83 83 GLU HB3 H 1 1.980 0.02 . 2 . . . . . . . . 6324 1 700 . 1 1 83 83 GLU CG C 13 35.944 0.25 . 1 . . . . . . . . 6324 1 701 . 1 1 83 83 GLU HG2 H 1 2.219 0.02 . 1 . . . . . . . . 6324 1 702 . 1 1 84 84 ASP N N 15 117.899 0.25 . 1 . . . . . . . . 6324 1 703 . 1 1 84 84 ASP H H 1 7.947 0.02 . 1 . . . . . . . . 6324 1 704 . 1 1 84 84 ASP CA C 13 55.093 0.25 . 1 . . . . . . . . 6324 1 705 . 1 1 84 84 ASP HA H 1 4.501 0.02 . 1 . . . . . . . . 6324 1 706 . 1 1 84 84 ASP CB C 13 41.703 0.25 . 1 . . . . . . . . 6324 1 707 . 1 1 84 84 ASP HB2 H 1 2.749 0.02 . 2 . . . . . . . . 6324 1 708 . 1 1 84 84 ASP HB3 H 1 3.075 0.02 . 2 . . . . . . . . 6324 1 709 . 1 1 85 85 SER N N 15 109.973 0.25 . 1 . . . . . . . . 6324 1 710 . 1 1 85 85 SER H H 1 7.091 0.02 . 1 . . . . . . . . 6324 1 711 . 1 1 85 85 SER CA C 13 57.464 0.25 . 1 . . . . . . . . 6324 1 712 . 1 1 85 85 SER HA H 1 3.795 0.02 . 1 . . . . . . . . 6324 1 713 . 1 1 85 85 SER CB C 13 62.529 0.25 . 1 . . . . . . . . 6324 1 714 . 1 1 85 85 SER HB2 H 1 2.915 0.02 . 2 . . . . . . . . 6324 1 715 . 1 1 85 85 SER HB3 H 1 3.589 0.02 . 2 . . . . . . . . 6324 1 716 . 1 1 85 85 SER HG H 1 5.428 0.02 . 1 . . . . . . . . 6324 1 717 . 1 1 86 86 LYS N N 15 126.365 0.25 . 1 . . . . . . . . 6324 1 718 . 1 1 86 86 LYS H H 1 8.847 0.02 . 1 . . . . . . . . 6324 1 719 . 1 1 86 86 LYS CA C 13 55.759 0.25 . 1 . . . . . . . . 6324 1 720 . 1 1 86 86 LYS HA H 1 4.266 0.02 . 1 . . . . . . . . 6324 1 721 . 1 1 86 86 LYS CB C 13 31.766 0.25 . 1 . . . . . . . . 6324 1 722 . 1 1 86 86 LYS HB3 H 1 1.871 0.02 . 2 . . . . . . . . 6324 1 723 . 1 1 86 86 LYS HB2 H 1 1.683 0.02 . 2 . . . . . . . . 6324 1 724 . 1 1 86 86 LYS CG C 13 28.005 0.25 . 1 . . . . . . . . 6324 1 725 . 1 1 86 86 LYS HG2 H 1 1.366 0.02 . 2 . . . . . . . . 6324 1 726 . 1 1 86 86 LYS HG3 H 1 1.426 0.02 . 2 . . . . . . . . 6324 1 727 . 1 1 86 86 LYS CD C 13 25.479 0.25 . 1 . . . . . . . . 6324 1 728 . 1 1 86 86 LYS HD2 H 1 1.268 0.02 . 1 . . . . . . . . 6324 1 729 . 1 1 86 86 LYS CE C 13 42.268 0.25 . 1 . . . . . . . . 6324 1 730 . 1 1 86 86 LYS HE2 H 1 2.837 0.02 . 1 . . . . . . . . 6324 1 731 . 1 1 87 87 VAL N N 15 111.609 0.25 . 1 . . . . . . . . 6324 1 732 . 1 1 87 87 VAL H H 1 7.791 0.02 . 1 . . . . . . . . 6324 1 733 . 1 1 87 87 VAL CA C 13 57.030 0.25 . 1 . . . . . . . . 6324 1 734 . 1 1 87 87 VAL HA H 1 4.696 0.02 . 1 . . . . . . . . 6324 1 735 . 1 1 87 87 VAL CB C 13 31.398 0.25 . 1 . . . . . . . . 6324 1 736 . 1 1 87 87 VAL HB H 1 2.050 0.02 . 1 . . . . . . . . 6324 1 737 . 1 1 87 87 VAL HG11 H 1 0.586 0.02 . 2 . . . . . . . . 6324 1 738 . 1 1 87 87 VAL HG12 H 1 0.586 0.02 . 2 . . . . . . . . 6324 1 739 . 1 1 87 87 VAL HG13 H 1 0.586 0.02 . 2 . . . . . . . . 6324 1 740 . 1 1 87 87 VAL HG21 H 1 0.367 0.02 . 2 . . . . . . . . 6324 1 741 . 1 1 87 87 VAL HG22 H 1 0.367 0.02 . 2 . . . . . . . . 6324 1 742 . 1 1 87 87 VAL HG23 H 1 0.367 0.02 . 2 . . . . . . . . 6324 1 743 . 1 1 87 87 VAL CG1 C 13 20.997 0.25 . 1 . . . . . . . . 6324 1 744 . 1 1 87 87 VAL CG2 C 13 18.655 0.25 . 1 . . . . . . . . 6324 1 745 . 1 1 88 88 PRO CA C 13 63.142 0.25 . 1 . . . . . . . . 6324 1 746 . 1 1 88 88 PRO HA H 1 4.169 0.02 . 1 . . . . . . . . 6324 1 747 . 1 1 88 88 PRO CB C 13 31.906 0.25 . 1 . . . . . . . . 6324 1 748 . 1 1 88 88 PRO HB2 H 1 1.835 0.02 . 2 . . . . . . . . 6324 1 749 . 1 1 88 88 PRO HB3 H 1 2.294 0.02 . 2 . . . . . . . . 6324 1 750 . 1 1 88 88 PRO CG C 13 27.595 0.25 . 1 . . . . . . . . 6324 1 751 . 1 1 88 88 PRO HG2 H 1 1.769 0.02 . 2 . . . . . . . . 6324 1 752 . 1 1 88 88 PRO HG3 H 1 1.977 0.02 . 2 . . . . . . . . 6324 1 753 . 1 1 88 88 PRO CD C 13 50.150 0.25 . 1 . . . . . . . . 6324 1 754 . 1 1 88 88 PRO HD2 H 1 3.541 0.02 . 2 . . . . . . . . 6324 1 755 . 1 1 88 88 PRO HD3 H 1 3.898 0.02 . 2 . . . . . . . . 6324 1 756 . 1 1 89 89 LEU N N 15 122.166 0.25 . 1 . . . . . . . . 6324 1 757 . 1 1 89 89 LEU H H 1 8.263 0.02 . 1 . . . . . . . . 6324 1 758 . 1 1 89 89 LEU CA C 13 51.826 0.25 . 1 . . . . . . . . 6324 1 759 . 1 1 89 89 LEU HA H 1 5.255 0.02 . 1 . . . . . . . . 6324 1 760 . 1 1 89 89 LEU CB C 13 43.112 0.25 . 1 . . . . . . . . 6324 1 761 . 1 1 89 89 LEU HB2 H 1 0.764 0.02 . 2 . . . . . . . . 6324 1 762 . 1 1 89 89 LEU HB3 H 1 1.879 0.02 . 2 . . . . . . . . 6324 1 763 . 1 1 89 89 LEU CG C 13 26.918 0.25 . 1 . . . . . . . . 6324 1 764 . 1 1 89 89 LEU HD11 H 1 0.872 0.02 . 2 . . . . . . . . 6324 1 765 . 1 1 89 89 LEU HD12 H 1 0.872 0.02 . 2 . . . . . . . . 6324 1 766 . 1 1 89 89 LEU HD13 H 1 0.872 0.02 . 2 . . . . . . . . 6324 1 767 . 1 1 89 89 LEU HG H 1 1.652 0.02 . 1 . . . . . . . . 6324 1 768 . 1 1 89 89 LEU HD21 H 1 0.230 0.02 . 2 . . . . . . . . 6324 1 769 . 1 1 89 89 LEU HD22 H 1 0.230 0.02 . 2 . . . . . . . . 6324 1 770 . 1 1 89 89 LEU HD23 H 1 0.230 0.02 . 2 . . . . . . . . 6324 1 771 . 1 1 89 89 LEU CD1 C 13 25.767 0.25 . 1 . . . . . . . . 6324 1 772 . 1 1 89 89 LEU CD2 C 13 23.136 0.25 . 1 . . . . . . . . 6324 1 773 . 1 1 90 90 ILE N N 15 116.191 0.25 . 1 . . . . . . . . 6324 1 774 . 1 1 90 90 ILE H H 1 8.795 0.02 . 1 . . . . . . . . 6324 1 775 . 1 1 90 90 ILE CA C 13 58.192 0.25 . 1 . . . . . . . . 6324 1 776 . 1 1 90 90 ILE HA H 1 5.007 0.02 . 1 . . . . . . . . 6324 1 777 . 1 1 90 90 ILE CB C 13 41.316 0.25 . 1 . . . . . . . . 6324 1 778 . 1 1 90 90 ILE HB H 1 1.915 0.02 . 1 . . . . . . . . 6324 1 779 . 1 1 90 90 ILE HG21 H 1 0.674 0.02 . 1 . . . . . . . . 6324 1 780 . 1 1 90 90 ILE HG22 H 1 0.674 0.02 . 1 . . . . . . . . 6324 1 781 . 1 1 90 90 ILE HG23 H 1 0.674 0.02 . 1 . . . . . . . . 6324 1 782 . 1 1 90 90 ILE CG2 C 13 17.632 0.25 . 1 . . . . . . . . 6324 1 783 . 1 1 90 90 ILE CG1 C 13 24.645 0.25 . 1 . . . . . . . . 6324 1 784 . 1 1 90 90 ILE HG12 H 1 1.286 0.02 . 1 . . . . . . . . 6324 1 785 . 1 1 90 90 ILE HD11 H 1 0.384 0.02 . 1 . . . . . . . . 6324 1 786 . 1 1 90 90 ILE HD12 H 1 0.384 0.02 . 1 . . . . . . . . 6324 1 787 . 1 1 90 90 ILE HD13 H 1 0.384 0.02 . 1 . . . . . . . . 6324 1 788 . 1 1 90 90 ILE CD1 C 13 13.638 0.25 . 1 . . . . . . . . 6324 1 789 . 1 1 91 91 THR N N 15 114.429 0.25 . 1 . . . . . . . . 6324 1 790 . 1 1 91 91 THR H H 1 9.078 0.02 . 1 . . . . . . . . 6324 1 791 . 1 1 91 91 THR CA C 13 59.881 0.25 . 1 . . . . . . . . 6324 1 792 . 1 1 91 91 THR HA H 1 4.435 0.02 . 1 . . . . . . . . 6324 1 793 . 1 1 91 91 THR CB C 13 70.553 0.25 . 1 . . . . . . . . 6324 1 794 . 1 1 91 91 THR HB H 1 4.782 0.02 . 1 . . . . . . . . 6324 1 795 . 1 1 91 91 THR HG21 H 1 1.252 0.02 . 1 . . . . . . . . 6324 1 796 . 1 1 91 91 THR HG22 H 1 1.252 0.02 . 1 . . . . . . . . 6324 1 797 . 1 1 91 91 THR HG23 H 1 1.252 0.02 . 1 . . . . . . . . 6324 1 798 . 1 1 91 91 THR CG2 C 13 21.705 0.25 . 1 . . . . . . . . 6324 1 799 . 1 1 92 92 TYR N N 15 119.186 0.25 . 1 . . . . . . . . 6324 1 800 . 1 1 92 92 TYR H H 1 8.701 0.02 . 1 . . . . . . . . 6324 1 801 . 1 1 92 92 TYR HA H 1 4.792 0.02 . 1 . . . . . . . . 6324 1 802 . 1 1 92 92 TYR CB C 13 34.205 0.25 . 1 . . . . . . . . 6324 1 803 . 1 1 92 92 TYR HB2 H 1 2.178 0.02 . 1 . . . . . . . . 6324 1 804 . 1 1 92 92 TYR HB3 H 1 2.178 0.02 . 1 . . . . . . . . 6324 1 805 . 1 1 92 92 TYR HD1 H 1 6.952 0.02 . 1 . . . . . . . . 6324 1 806 . 1 1 93 93 SER N N 15 113.311 0.25 . 1 . . . . . . . . 6324 1 807 . 1 1 93 93 SER H H 1 8.113 0.02 . 1 . . . . . . . . 6324 1 808 . 1 1 93 93 SER CA C 13 61.727 0.25 . 1 . . . . . . . . 6324 1 809 . 1 1 93 93 SER HA H 1 3.987 0.02 . 1 . . . . . . . . 6324 1 810 . 1 1 93 93 SER CB C 13 61.888 0.25 . 1 . . . . . . . . 6324 1 811 . 1 1 93 93 SER HB2 H 1 3.797 0.02 . 1 . . . . . . . . 6324 1 812 . 1 1 94 94 GLU N N 15 122.361 0.25 . 1 . . . . . . . . 6324 1 813 . 1 1 94 94 GLU H H 1 7.431 0.02 . 1 . . . . . . . . 6324 1 814 . 1 1 94 94 GLU CA C 13 58.316 0.25 . 1 . . . . . . . . 6324 1 815 . 1 1 94 94 GLU HA H 1 3.931 0.02 . 1 . . . . . . . . 6324 1 816 . 1 1 94 94 GLU CB C 13 30.080 0.25 . 1 . . . . . . . . 6324 1 817 . 1 1 94 94 GLU HB2 H 1 2.292 0.02 . 2 . . . . . . . . 6324 1 818 . 1 1 94 94 GLU HB3 H 1 1.713 0.02 . 2 . . . . . . . . 6324 1 819 . 1 1 94 94 GLU CG C 13 37.553 0.25 . 1 . . . . . . . . 6324 1 820 . 1 1 94 94 GLU HG2 H 1 2.174 0.02 . 2 . . . . . . . . 6324 1 821 . 1 1 94 94 GLU HG3 H 1 2.220 0.02 . 2 . . . . . . . . 6324 1 822 . 1 1 95 95 PHE N N 15 121.327 0.25 . 1 . . . . . . . . 6324 1 823 . 1 1 95 95 PHE H H 1 8.306 0.02 . 1 . . . . . . . . 6324 1 824 . 1 1 95 95 PHE CA C 13 59.518 0.25 . 1 . . . . . . . . 6324 1 825 . 1 1 95 95 PHE HA H 1 3.942 0.02 . 1 . . . . . . . . 6324 1 826 . 1 1 95 95 PHE CB C 13 37.969 0.25 . 1 . . . . . . . . 6324 1 827 . 1 1 95 95 PHE HB2 H 1 2.799 0.02 . 2 . . . . . . . . 6324 1 828 . 1 1 95 95 PHE HB3 H 1 3.457 0.02 . 2 . . . . . . . . 6324 1 829 . 1 1 95 95 PHE HD1 H 1 7.100 0.02 . 1 . . . . . . . . 6324 1 830 . 1 1 95 95 PHE HE1 H 1 6.844 0.02 . 1 . . . . . . . . 6324 1 831 . 1 1 95 95 PHE HZ H 1 6.952 0.02 . 1 . . . . . . . . 6324 1 832 . 1 1 96 96 ILE N N 15 119.153 0.25 . 1 . . . . . . . . 6324 1 833 . 1 1 96 96 ILE H H 1 7.939 0.02 . 1 . . . . . . . . 6324 1 834 . 1 1 96 96 ILE CA C 13 63.396 0.25 . 1 . . . . . . . . 6324 1 835 . 1 1 96 96 ILE HA H 1 3.230 0.02 . 1 . . . . . . . . 6324 1 836 . 1 1 96 96 ILE CB C 13 35.618 0.25 . 1 . . . . . . . . 6324 1 837 . 1 1 96 96 ILE HB H 1 1.970 0.02 . 1 . . . . . . . . 6324 1 838 . 1 1 96 96 ILE HG21 H 1 0.701 0.02 . 1 . . . . . . . . 6324 1 839 . 1 1 96 96 ILE HG22 H 1 0.701 0.02 . 1 . . . . . . . . 6324 1 840 . 1 1 96 96 ILE HG23 H 1 0.701 0.02 . 1 . . . . . . . . 6324 1 841 . 1 1 96 96 ILE CG2 C 13 17.899 0.25 . 1 . . . . . . . . 6324 1 842 . 1 1 96 96 ILE CG1 C 13 28.327 0.25 . 1 . . . . . . . . 6324 1 843 . 1 1 96 96 ILE HG12 H 1 1.341 0.02 . 2 . . . . . . . . 6324 1 844 . 1 1 96 96 ILE HG13 H 1 1.544 0.02 . 2 . . . . . . . . 6324 1 845 . 1 1 96 96 ILE HD11 H 1 0.568 0.02 . 1 . . . . . . . . 6324 1 846 . 1 1 96 96 ILE HD12 H 1 0.568 0.02 . 1 . . . . . . . . 6324 1 847 . 1 1 96 96 ILE HD13 H 1 0.568 0.02 . 1 . . . . . . . . 6324 1 848 . 1 1 96 96 ILE CD1 C 13 11.507 0.25 . 1 . . . . . . . . 6324 1 849 . 1 1 97 97 ASP N N 15 119.414 0.25 . 1 . . . . . . . . 6324 1 850 . 1 1 97 97 ASP H H 1 7.333 0.02 . 1 . . . . . . . . 6324 1 851 . 1 1 97 97 ASP CA C 13 57.009 0.25 . 1 . . . . . . . . 6324 1 852 . 1 1 97 97 ASP HA H 1 4.207 0.02 . 1 . . . . . . . . 6324 1 853 . 1 1 97 97 ASP CB C 13 39.879 0.25 . 1 . . . . . . . . 6324 1 854 . 1 1 97 97 ASP HB2 H 1 2.446 0.02 . 2 . . . . . . . . 6324 1 855 . 1 1 97 97 ASP HB3 H 1 2.665 0.02 . 2 . . . . . . . . 6324 1 856 . 1 1 98 98 LEU N N 15 120.545 0.25 . 1 . . . . . . . . 6324 1 857 . 1 1 98 98 LEU H H 1 7.583 0.02 . 1 . . . . . . . . 6324 1 858 . 1 1 98 98 LEU CA C 13 56.834 0.25 . 1 . . . . . . . . 6324 1 859 . 1 1 98 98 LEU HA H 1 3.861 0.02 . 1 . . . . . . . . 6324 1 860 . 1 1 98 98 LEU CB C 13 41.600 0.25 . 1 . . . . . . . . 6324 1 861 . 1 1 98 98 LEU HB2 H 1 1.187 0.02 . 2 . . . . . . . . 6324 1 862 . 1 1 98 98 LEU HB3 H 1 1.613 0.02 . 2 . . . . . . . . 6324 1 863 . 1 1 98 98 LEU CG C 13 25.905 0.25 . 1 . . . . . . . . 6324 1 864 . 1 1 98 98 LEU HG H 1 1.452 0.02 . 1 . . . . . . . . 6324 1 865 . 1 1 98 98 LEU HD11 H 1 0.192 0.02 . 2 . . . . . . . . 6324 1 866 . 1 1 98 98 LEU HD12 H 1 0.192 0.02 . 2 . . . . . . . . 6324 1 867 . 1 1 98 98 LEU HD13 H 1 0.192 0.02 . 2 . . . . . . . . 6324 1 868 . 1 1 98 98 LEU HD21 H 1 0.387 0.02 . 2 . . . . . . . . 6324 1 869 . 1 1 98 98 LEU HD22 H 1 0.387 0.02 . 2 . . . . . . . . 6324 1 870 . 1 1 98 98 LEU HD23 H 1 0.387 0.02 . 2 . . . . . . . . 6324 1 871 . 1 1 98 98 LEU CD1 C 13 25.018 0.25 . 1 . . . . . . . . 6324 1 872 . 1 1 98 98 LEU CD2 C 13 23.518 0.25 . 1 . . . . . . . . 6324 1 873 . 1 1 99 99 LEU N N 15 119.462 0.25 . 1 . . . . . . . . 6324 1 874 . 1 1 99 99 LEU H H 1 7.635 0.02 . 1 . . . . . . . . 6324 1 875 . 1 1 99 99 LEU CA C 13 56.365 0.25 . 1 . . . . . . . . 6324 1 876 . 1 1 99 99 LEU HA H 1 3.710 0.02 . 1 . . . . . . . . 6324 1 877 . 1 1 99 99 LEU CB C 13 41.365 0.25 . 1 . . . . . . . . 6324 1 878 . 1 1 99 99 LEU HB3 H 1 1.503 0.02 . 2 . . . . . . . . 6324 1 879 . 1 1 99 99 LEU HB2 H 1 1.257 0.02 . 2 . . . . . . . . 6324 1 880 . 1 1 99 99 LEU CG C 13 25.849 0.25 . 1 . . . . . . . . 6324 1 881 . 1 1 99 99 LEU HG H 1 1.256 0.02 . 1 . . . . . . . . 6324 1 882 . 1 1 99 99 LEU HD11 H 1 0.494 0.02 . 2 . . . . . . . . 6324 1 883 . 1 1 99 99 LEU HD12 H 1 0.494 0.02 . 2 . . . . . . . . 6324 1 884 . 1 1 99 99 LEU HD13 H 1 0.494 0.02 . 2 . . . . . . . . 6324 1 885 . 1 1 99 99 LEU HD21 H 1 0.493 0.02 . 2 . . . . . . . . 6324 1 886 . 1 1 99 99 LEU HD22 H 1 0.493 0.02 . 2 . . . . . . . . 6324 1 887 . 1 1 99 99 LEU HD23 H 1 0.493 0.02 . 2 . . . . . . . . 6324 1 888 . 1 1 99 99 LEU CD1 C 13 25.214 0.25 . 1 . . . . . . . . 6324 1 889 . 1 1 99 99 LEU CD2 C 13 23.705 0.25 . 1 . . . . . . . . 6324 1 890 . 1 1 100 100 GLU N N 15 117.415 0.25 . 1 . . . . . . . . 6324 1 891 . 1 1 100 100 GLU H H 1 7.857 0.02 . 1 . . . . . . . . 6324 1 892 . 1 1 100 100 GLU CA C 13 57.051 0.25 . 1 . . . . . . . . 6324 1 893 . 1 1 100 100 GLU HA H 1 4.059 0.02 . 1 . . . . . . . . 6324 1 894 . 1 1 100 100 GLU CB C 13 30.075 0.25 . 1 . . . . . . . . 6324 1 895 . 1 1 100 100 GLU HB2 H 1 1.916 0.02 . 2 . . . . . . . . 6324 1 896 . 1 1 100 100 GLU HB3 H 1 2.022 0.02 . 2 . . . . . . . . 6324 1 897 . 1 1 100 100 GLU CG C 13 36.419 0.25 . 1 . . . . . . . . 6324 1 898 . 1 1 100 100 GLU HG2 H 1 2.046 0.02 . 2 . . . . . . . . 6324 1 899 . 1 1 100 100 GLU HG3 H 1 2.232 0.02 . 2 . . . . . . . . 6324 1 900 . 1 1 101 101 GLY N N 15 107.699 0.25 . 1 . . . . . . . . 6324 1 901 . 1 1 101 101 GLY H H 1 7.859 0.02 . 1 . . . . . . . . 6324 1 902 . 1 1 101 101 GLY CA C 13 45.446 0.25 . 1 . . . . . . . . 6324 1 903 . 1 1 101 101 GLY HA3 H 1 3.906 0.02 . 2 . . . . . . . . 6324 1 904 . 1 1 101 101 GLY HA2 H 1 3.845 0.02 . 2 . . . . . . . . 6324 1 905 . 1 1 102 102 GLU N N 15 120.291 0.25 . 1 . . . . . . . . 6324 1 906 . 1 1 102 102 GLU H H 1 8.010 0.02 . 1 . . . . . . . . 6324 1 907 . 1 1 102 102 GLU CA C 13 55.741 0.25 . 1 . . . . . . . . 6324 1 908 . 1 1 102 102 GLU HA H 1 4.225 0.02 . 1 . . . . . . . . 6324 1 909 . 1 1 102 102 GLU CB C 13 30.084 0.25 . 1 . . . . . . . . 6324 1 910 . 1 1 102 102 GLU HB2 H 1 1.795 0.02 . 2 . . . . . . . . 6324 1 911 . 1 1 102 102 GLU HB3 H 1 1.991 0.02 . 2 . . . . . . . . 6324 1 912 . 1 1 102 102 GLU CG C 13 35.878 0.25 . 1 . . . . . . . . 6324 1 913 . 1 1 102 102 GLU HG2 H 1 2.134 0.02 . 1 . . . . . . . . 6324 1 914 . 1 1 103 103 GLU N N 15 121.940 0.25 . 1 . . . . . . . . 6324 1 915 . 1 1 103 103 GLU H H 1 8.428 0.02 . 1 . . . . . . . . 6324 1 916 . 1 1 103 103 GLU CA C 13 56.397 0.25 . 1 . . . . . . . . 6324 1 917 . 1 1 103 103 GLU HA H 1 4.126 0.02 . 1 . . . . . . . . 6324 1 918 . 1 1 103 103 GLU CB C 13 29.646 0.25 . 1 . . . . . . . . 6324 1 919 . 1 1 103 103 GLU HB2 H 1 1.800 0.02 . 2 . . . . . . . . 6324 1 920 . 1 1 103 103 GLU HB3 H 1 1.872 0.02 . 2 . . . . . . . . 6324 1 921 . 1 1 104 104 LYS N N 15 121.619 0.25 . 1 . . . . . . . . 6324 1 922 . 1 1 104 104 LYS H H 1 8.154 0.02 . 1 . . . . . . . . 6324 1 923 . 1 1 104 104 LYS CA C 13 55.573 0.25 . 1 . . . . . . . . 6324 1 924 . 1 1 104 104 LYS HA H 1 4.219 0.02 . 1 . . . . . . . . 6324 1 925 . 1 1 104 104 LYS CB C 13 32.743 0.25 . 1 . . . . . . . . 6324 1 926 . 1 1 104 104 LYS HB2 H 1 1.588 0.02 . 1 . . . . . . . . 6324 1 927 . 1 1 104 104 LYS CG C 13 24.268 0.25 . 1 . . . . . . . . 6324 1 928 . 1 1 104 104 LYS HG2 H 1 1.209 0.02 . 1 . . . . . . . . 6324 1 929 . 1 1 104 104 LYS CD C 13 28.474 0.25 . 1 . . . . . . . . 6324 1 930 . 1 1 104 104 LYS HD2 H 1 1.518 0.02 . 1 . . . . . . . . 6324 1 931 . 1 1 104 104 LYS CE C 13 41.720 0.25 . 1 . . . . . . . . 6324 1 932 . 1 1 104 104 LYS HE2 H 1 2.843 0.02 . 1 . . . . . . . . 6324 1 933 . 1 1 105 105 PHE N N 15 121.543 0.25 . 1 . . . . . . . . 6324 1 934 . 1 1 105 105 PHE H H 1 8.157 0.02 . 1 . . . . . . . . 6324 1 935 . 1 1 105 105 PHE CA C 13 57.290 0.25 . 1 . . . . . . . . 6324 1 936 . 1 1 105 105 PHE HA H 1 4.621 0.02 . 1 . . . . . . . . 6324 1 937 . 1 1 105 105 PHE CB C 13 39.260 0.25 . 1 . . . . . . . . 6324 1 938 . 1 1 105 105 PHE HB2 H 1 2.945 0.02 . 2 . . . . . . . . 6324 1 939 . 1 1 105 105 PHE HB3 H 1 3.005 0.02 . 2 . . . . . . . . 6324 1 940 . 1 1 105 105 PHE HD1 H 1 6.987 0.02 . 1 . . . . . . . . 6324 1 941 . 1 1 105 105 PHE HE1 H 1 7.243 0.02 . 1 . . . . . . . . 6324 1 942 . 1 1 106 106 ILE N N 15 123.184 0.25 . 1 . . . . . . . . 6324 1 943 . 1 1 106 106 ILE H H 1 7.926 0.02 . 1 . . . . . . . . 6324 1 944 . 1 1 106 106 ILE CA C 13 60.369 0.25 . 1 . . . . . . . . 6324 1 945 . 1 1 106 106 ILE HA H 1 4.120 0.02 . 1 . . . . . . . . 6324 1 946 . 1 1 106 106 ILE CB C 13 38.602 0.25 . 1 . . . . . . . . 6324 1 947 . 1 1 106 106 ILE HB H 1 1.740 0.02 . 1 . . . . . . . . 6324 1 948 . 1 1 106 106 ILE HG21 H 1 0.770 0.02 . 1 . . . . . . . . 6324 1 949 . 1 1 106 106 ILE HG22 H 1 0.770 0.02 . 1 . . . . . . . . 6324 1 950 . 1 1 106 106 ILE HG23 H 1 0.770 0.02 . 1 . . . . . . . . 6324 1 951 . 1 1 106 106 ILE CG2 C 13 17.342 0.25 . 1 . . . . . . . . 6324 1 952 . 1 1 106 106 ILE CG1 C 13 26.702 0.25 . 1 . . . . . . . . 6324 1 953 . 1 1 106 106 ILE HG12 H 1 1.007 0.02 . 2 . . . . . . . . 6324 1 954 . 1 1 106 106 ILE HG13 H 1 1.291 0.02 . 2 . . . . . . . . 6324 1 955 . 1 1 106 106 ILE HD11 H 1 0.696 0.02 . 1 . . . . . . . . 6324 1 956 . 1 1 106 106 ILE HD12 H 1 0.696 0.02 . 1 . . . . . . . . 6324 1 957 . 1 1 106 106 ILE HD13 H 1 0.696 0.02 . 1 . . . . . . . . 6324 1 958 . 1 1 106 106 ILE CD1 C 13 12.826 0.25 . 1 . . . . . . . . 6324 1 959 . 1 1 107 107 GLY N N 15 118.517 0.25 . 1 . . . . . . . . 6324 1 960 . 1 1 107 107 GLY H H 1 7.553 0.02 . 1 . . . . . . . . 6324 1 961 . 1 1 107 107 GLY CA C 13 45.830 0.25 . 1 . . . . . . . . 6324 1 962 . 1 1 107 107 GLY HA3 H 1 3.612 0.02 . 1 . . . . . . . . 6324 1 stop_ save_