data_4953 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4953 _Entry.Title ; Assignment of 1H, 13C and 15N resonances of the PPIase domain of the trigger factor from Mycoplasma genitalium ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-02-02 _Entry.Accession_date 2001-02-02 _Entry.Last_release_date 2001-06-29 _Entry.Original_release_date 2001-06-29 _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 Tatjana Parac . N. . 4953 2 Martin Vogtherr . . . 4953 3 Marcus Marcus . . . 4953 4 Andreas Pahl . . . 4953 5 Heinz Rueterjans . . . 4953 6 Christian Griesinger . . . 4953 7 Klaus Fiebig . M. . 4953 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4953 coupling_constants 1 4953 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 416 4953 '15N chemical shifts' 105 4953 '1H chemical shifts' 640 4953 'coupling constants' 76 4953 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 . . 2001-06-29 2001-02-02 original author . 4953 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4953 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to the Editor: Assignment of 1H, 13C and 15N resonances of the PPIase domain of the trigger factor from Mycoplasma genitalium ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 20 _Citation.Journal_issue 2 _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 193 _Citation.Page_last 194 _Citation.Year 2001 _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 Tatjana Parac . N. . 4953 1 2 Martin Vogtherr . . . 4953 1 3 Marcus Maurer . . . 4953 1 4 Andreas Pahl . . . 4953 1 5 Heinz Rueterjans . . . 4953 1 6 Christian Griesinger . . . 4953 1 7 Klaus Fiebig . M. . 4953 1 stop_ save_ save_ref-1 _Citation.Sf_category citations _Citation.Sf_framecode ref-1 _Citation.Entry_ID 4953 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Ch. Bartels, T.-H. Xia, M. Billeter, P. G?ntert and K. W?thrich (1995) The program XEASY for computer-supported NMR spectral analysis of biological macromolecules. J. Biomolecular NMR 6, 1-10 ; _Citation.Title . _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_TF _Assembly.Sf_category assembly _Assembly.Sf_framecode system_TF _Assembly.Entry_ID 4953 _Assembly.ID 1 _Assembly.Name 'trigger factor PPIase domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4953 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 'trigger factor' 1 $TF . . . native . . . . . 4953 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID TF abbreviation 4953 1 'trigger factor PPIase domain' system 4953 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID PPIase 4953 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TF _Entity.Sf_category entity _Entity.Sf_framecode TF _Entity.Entry_ID 4953 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Peptidyl-prolyl-cis/trans isomerase' _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 ; MRGSHHHHHHGSEKLAKTKS TMVDVSDKKLANGDIAIIDF TGIVDNKKLASASAQNYELT IGSNSFIKGFETGLIAMKVN QKKTLALTFPSDYHVKELQS KPVTFEVVLKAIK ; _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 113 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1HXV . "Ppiase Domain Of The Mycoplasma Genitalium Trigger Factor" . . . . . 100.00 113 100.00 100.00 1.16e-74 . . . . 4953 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Peptidyl-prolyl-cis/trans isomerase' common 4953 1 PPIase abbreviation 4953 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 4953 1 2 . ARG . 4953 1 3 . GLY . 4953 1 4 . SER . 4953 1 5 . HIS . 4953 1 6 . HIS . 4953 1 7 . HIS . 4953 1 8 . HIS . 4953 1 9 . HIS . 4953 1 10 . HIS . 4953 1 11 . GLY . 4953 1 12 . SER . 4953 1 13 . GLU . 4953 1 14 . LYS . 4953 1 15 . LEU . 4953 1 16 . ALA . 4953 1 17 . LYS . 4953 1 18 . THR . 4953 1 19 . LYS . 4953 1 20 . SER . 4953 1 21 . THR . 4953 1 22 . MET . 4953 1 23 . VAL . 4953 1 24 . ASP . 4953 1 25 . VAL . 4953 1 26 . SER . 4953 1 27 . ASP . 4953 1 28 . LYS . 4953 1 29 . LYS . 4953 1 30 . LEU . 4953 1 31 . ALA . 4953 1 32 . ASN . 4953 1 33 . GLY . 4953 1 34 . ASP . 4953 1 35 . ILE . 4953 1 36 . ALA . 4953 1 37 . ILE . 4953 1 38 . ILE . 4953 1 39 . ASP . 4953 1 40 . PHE . 4953 1 41 . THR . 4953 1 42 . GLY . 4953 1 43 . ILE . 4953 1 44 . VAL . 4953 1 45 . ASP . 4953 1 46 . ASN . 4953 1 47 . LYS . 4953 1 48 . LYS . 4953 1 49 . LEU . 4953 1 50 . ALA . 4953 1 51 . SER . 4953 1 52 . ALA . 4953 1 53 . SER . 4953 1 54 . ALA . 4953 1 55 . GLN . 4953 1 56 . ASN . 4953 1 57 . TYR . 4953 1 58 . GLU . 4953 1 59 . LEU . 4953 1 60 . THR . 4953 1 61 . ILE . 4953 1 62 . GLY . 4953 1 63 . SER . 4953 1 64 . ASN . 4953 1 65 . SER . 4953 1 66 . PHE . 4953 1 67 . ILE . 4953 1 68 . LYS . 4953 1 69 . GLY . 4953 1 70 . PHE . 4953 1 71 . GLU . 4953 1 72 . THR . 4953 1 73 . GLY . 4953 1 74 . LEU . 4953 1 75 . ILE . 4953 1 76 . ALA . 4953 1 77 . MET . 4953 1 78 . LYS . 4953 1 79 . VAL . 4953 1 80 . ASN . 4953 1 81 . GLN . 4953 1 82 . LYS . 4953 1 83 . LYS . 4953 1 84 . THR . 4953 1 85 . LEU . 4953 1 86 . ALA . 4953 1 87 . LEU . 4953 1 88 . THR . 4953 1 89 . PHE . 4953 1 90 . PRO . 4953 1 91 . SER . 4953 1 92 . ASP . 4953 1 93 . TYR . 4953 1 94 . HIS . 4953 1 95 . VAL . 4953 1 96 . LYS . 4953 1 97 . GLU . 4953 1 98 . LEU . 4953 1 99 . GLN . 4953 1 100 . SER . 4953 1 101 . LYS . 4953 1 102 . PRO . 4953 1 103 . VAL . 4953 1 104 . THR . 4953 1 105 . PHE . 4953 1 106 . GLU . 4953 1 107 . VAL . 4953 1 108 . VAL . 4953 1 109 . LEU . 4953 1 110 . LYS . 4953 1 111 . ALA . 4953 1 112 . ILE . 4953 1 113 . LYS . 4953 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 4953 1 . ARG 2 2 4953 1 . GLY 3 3 4953 1 . SER 4 4 4953 1 . HIS 5 5 4953 1 . HIS 6 6 4953 1 . HIS 7 7 4953 1 . HIS 8 8 4953 1 . HIS 9 9 4953 1 . HIS 10 10 4953 1 . GLY 11 11 4953 1 . SER 12 12 4953 1 . GLU 13 13 4953 1 . LYS 14 14 4953 1 . LEU 15 15 4953 1 . ALA 16 16 4953 1 . LYS 17 17 4953 1 . THR 18 18 4953 1 . LYS 19 19 4953 1 . SER 20 20 4953 1 . THR 21 21 4953 1 . MET 22 22 4953 1 . VAL 23 23 4953 1 . ASP 24 24 4953 1 . VAL 25 25 4953 1 . SER 26 26 4953 1 . ASP 27 27 4953 1 . LYS 28 28 4953 1 . LYS 29 29 4953 1 . LEU 30 30 4953 1 . ALA 31 31 4953 1 . ASN 32 32 4953 1 . GLY 33 33 4953 1 . ASP 34 34 4953 1 . ILE 35 35 4953 1 . ALA 36 36 4953 1 . ILE 37 37 4953 1 . ILE 38 38 4953 1 . ASP 39 39 4953 1 . PHE 40 40 4953 1 . THR 41 41 4953 1 . GLY 42 42 4953 1 . ILE 43 43 4953 1 . VAL 44 44 4953 1 . ASP 45 45 4953 1 . ASN 46 46 4953 1 . LYS 47 47 4953 1 . LYS 48 48 4953 1 . LEU 49 49 4953 1 . ALA 50 50 4953 1 . SER 51 51 4953 1 . ALA 52 52 4953 1 . SER 53 53 4953 1 . ALA 54 54 4953 1 . GLN 55 55 4953 1 . ASN 56 56 4953 1 . TYR 57 57 4953 1 . GLU 58 58 4953 1 . LEU 59 59 4953 1 . THR 60 60 4953 1 . ILE 61 61 4953 1 . GLY 62 62 4953 1 . SER 63 63 4953 1 . ASN 64 64 4953 1 . SER 65 65 4953 1 . PHE 66 66 4953 1 . ILE 67 67 4953 1 . LYS 68 68 4953 1 . GLY 69 69 4953 1 . PHE 70 70 4953 1 . GLU 71 71 4953 1 . THR 72 72 4953 1 . GLY 73 73 4953 1 . LEU 74 74 4953 1 . ILE 75 75 4953 1 . ALA 76 76 4953 1 . MET 77 77 4953 1 . LYS 78 78 4953 1 . VAL 79 79 4953 1 . ASN 80 80 4953 1 . GLN 81 81 4953 1 . LYS 82 82 4953 1 . LYS 83 83 4953 1 . THR 84 84 4953 1 . LEU 85 85 4953 1 . ALA 86 86 4953 1 . LEU 87 87 4953 1 . THR 88 88 4953 1 . PHE 89 89 4953 1 . PRO 90 90 4953 1 . SER 91 91 4953 1 . ASP 92 92 4953 1 . TYR 93 93 4953 1 . HIS 94 94 4953 1 . VAL 95 95 4953 1 . LYS 96 96 4953 1 . GLU 97 97 4953 1 . LEU 98 98 4953 1 . GLN 99 99 4953 1 . SER 100 100 4953 1 . LYS 101 101 4953 1 . PRO 102 102 4953 1 . VAL 103 103 4953 1 . THR 104 104 4953 1 . PHE 105 105 4953 1 . GLU 106 106 4953 1 . VAL 107 107 4953 1 . VAL 108 108 4953 1 . LEU 109 109 4953 1 . LYS 110 110 4953 1 . ALA 111 111 4953 1 . ILE 112 112 4953 1 . LYS 113 113 4953 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 4953 _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 $TF . 2097 organism . 'Mycoplasma genitalium' 'Mycoplasma genitalium' . . Bacteria . Mycoplasma genitalium . . . . . . . . 33530 . . . 'associated to ribosome' . . . 'tig, mg238' . . . . 4953 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 4953 _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 $TF . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4953 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4953 _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 'Peptidyl-prolyl-cis/trans isomerase' '[U-100% 15N]' . . 1 $TF . . 2.0 . . mM . . . . 4953 1 2 'sodium phosphate' . . . . . . . 50 . . mM . . . . 4953 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4953 _Sample.ID 2 _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 'Peptidyl-prolyl-cis/trans isomerase' '[U-100% 13C; U-100% 15N]' . . 1 $TF . . 2.0 . . mM . . . . 4953 2 2 'sodium phosphate' . . . . . . . 50 . . mM . . . . 4953 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 4953 _Sample.ID 3 _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 'Peptidyl-prolyl-cis/trans isomerase' . . . 1 $TF . . 2.0 . . mM . . . . 4953 3 2 'sodium phosphate' . . . . . . . 50 . . mM . . . . 4953 3 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 4953 _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 0.2 n/a 4953 1 temperature 298 1 K 4953 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 4953 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID acquisition 4953 1 processing 4953 1 stop_ save_ save_Xeasy _Software.Sf_category software _Software.Sf_framecode Xeasy _Software.Entry_ID 4953 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3.14 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 4953 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref-1 4953 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 4953 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance DRX' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4953 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance DRX' _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 4953 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'Avance DRX' . 800 . . . 4953 1 2 NMR_spectrometer_2 Bruker 'Avance DRX' . 600 . . . 4953 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 4953 _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 NOESY . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4953 1 2 TOCSY . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4953 1 3 '15N-edited NOESY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4953 1 4 '15N-edited TOCSY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4953 1 5 '13C-edited NOESY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4953 1 6 HNCO . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4953 1 7 HNCA . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4953 1 8 HNCACB . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4953 1 9 CBCA(CO)NH . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4953 1 10 HCCH-TOCSY . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4953 1 11 H(CC)(CO)NH-TOCSY . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4953 1 12 (H)CC(CO)NH-TOCSY . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4953 1 13 HNHA . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4953 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 4953 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4953 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 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_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4953 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '15N-edited NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4953 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '15N-edited 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_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4953 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '13C-edited NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4953 _NMR_spec_expt.ID 6 _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_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4953 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4953 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4953 _NMR_spec_expt.ID 9 _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_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 4953 _NMR_spec_expt.ID 10 _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_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 4953 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name H(CC)(CO)NH-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_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 4953 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name (H)CC(CO)NH-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_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 4953 _NMR_spec_expt.ID 13 _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_ #################### # 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 4953 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4953 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4953 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4953 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4953 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4953 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 12 12 SER N N 15 115.497 0.02 . 1 . . . . . . . . 4953 1 2 . 1 1 12 12 SER H H 1 8.296 0.013 . 1 . . . . . . . . 4953 1 3 . 1 1 12 12 SER CA C 13 55.669 0.02 . 1 . . . . . . . . 4953 1 4 . 1 1 12 12 SER HA H 1 4.429 0.001 . 1 . . . . . . . . 4953 1 5 . 1 1 12 12 SER CB C 13 60.726 0.02 . 1 . . . . . . . . 4953 1 6 . 1 1 12 12 SER HB2 H 1 3.801 0.002 . 1 . . . . . . . . 4953 1 7 . 1 1 12 12 SER C C 13 171.325 0.02 . 1 . . . . . . . . 4953 1 8 . 1 1 13 13 GLU N N 15 122.883 0.02 . 1 . . . . . . . . 4953 1 9 . 1 1 13 13 GLU H H 1 8.593 0.016 . 1 . . . . . . . . 4953 1 10 . 1 1 13 13 GLU CA C 13 54.130 0.02 . 1 . . . . . . . . 4953 1 11 . 1 1 13 13 GLU HA H 1 4.180 0.002 . 1 . . . . . . . . 4953 1 12 . 1 1 13 13 GLU CB C 13 26.888 0.02 . 1 . . . . . . . . 4953 1 13 . 1 1 13 13 GLU CG C 13 33.628 0.02 . 1 . . . . . . . . 4953 1 14 . 1 1 13 13 GLU C C 13 171.852 0.02 . 1 . . . . . . . . 4953 1 15 . 1 1 14 14 LYS N N 15 126.678 0.02 . 1 . . . . . . . . 4953 1 16 . 1 1 14 14 LYS H H 1 7.907 0.026 . 1 . . . . . . . . 4953 1 17 . 1 1 14 14 LYS CA C 13 54.179 0.02 . 1 . . . . . . . . 4953 1 18 . 1 1 14 14 LYS HA H 1 4.096 0.002 . 1 . . . . . . . . 4953 1 19 . 1 1 14 14 LYS CB C 13 30.912 0.02 . 1 . . . . . . . . 4953 1 20 . 1 1 14 14 LYS HB2 H 1 1.694 0.002 . 1 . . . . . . . . 4953 1 21 . 1 1 14 14 LYS HB3 H 1 1.694 0.002 . 1 . . . . . . . . 4953 1 22 . 1 1 16 16 ALA N N 15 124.374 0.02 . 1 . . . . . . . . 4953 1 23 . 1 1 16 16 ALA H H 1 8.136 0.013 . 1 . . . . . . . . 4953 1 24 . 1 1 16 16 ALA CA C 13 49.710 0.02 . 1 . . . . . . . . 4953 1 25 . 1 1 16 16 ALA HA H 1 4.214 0.013 . 1 . . . . . . . . 4953 1 26 . 1 1 16 16 ALA HB1 H 1 1.311 0.002 . 1 . . . . . . . . 4953 1 27 . 1 1 16 16 ALA HB2 H 1 1.311 0.002 . 1 . . . . . . . . 4953 1 28 . 1 1 16 16 ALA HB3 H 1 1.311 0.002 . 1 . . . . . . . . 4953 1 29 . 1 1 16 16 ALA CB C 13 16.432 0.02 . 1 . . . . . . . . 4953 1 30 . 1 1 16 16 ALA C C 13 173.980 0.02 . 1 . . . . . . . . 4953 1 31 . 1 1 17 17 LYS N N 15 125.797 0.02 . 1 . . . . . . . . 4953 1 32 . 1 1 17 17 LYS H H 1 7.775 0.002 . 1 . . . . . . . . 4953 1 33 . 1 1 17 17 LYS CA C 13 54.177 0.02 . 1 . . . . . . . . 4953 1 34 . 1 1 17 17 LYS HA H 1 4.053 0.002 . 1 . . . . . . . . 4953 1 35 . 1 1 17 17 LYS CB C 13 31.677 0.02 . 1 . . . . . . . . 4953 1 36 . 1 1 17 17 LYS CG C 13 22.346 0.02 . 1 . . . . . . . . 4953 1 37 . 1 1 17 17 LYS CD C 13 26.456 0.02 . 1 . . . . . . . . 4953 1 38 . 1 1 17 17 LYS CE C 13 39.519 0.02 . 1 . . . . . . . . 4953 1 39 . 1 1 17 17 LYS C C 13 172.386 0.02 . 1 . . . . . . . . 4953 1 40 . 1 1 18 18 THR N N 15 114.921 0.02 . 1 . . . . . . . . 4953 1 41 . 1 1 18 18 THR H H 1 8.051 0.002 . 1 . . . . . . . . 4953 1 42 . 1 1 18 18 THR CA C 13 60.120 0.02 . 1 . . . . . . . . 4953 1 43 . 1 1 18 18 THR HA H 1 4.738 0.008 . 1 . . . . . . . . 4953 1 44 . 1 1 18 18 THR CB C 13 66.766 0.02 . 1 . . . . . . . . 4953 1 45 . 1 1 18 18 THR HB H 1 1.143 0.002 . 1 . . . . . . . . 4953 1 46 . 1 1 18 18 THR HG1 H 1 4.235 0.002 . 1 . . . . . . . . 4953 1 47 . 1 1 18 18 THR CG2 C 13 19.100 0.02 . 1 . . . . . . . . 4953 1 48 . 1 1 18 18 THR C C 13 173.775 0.02 . 1 . . . . . . . . 4953 1 49 . 1 1 19 19 LYS N N 15 127.999 0.02 . 1 . . . . . . . . 4953 1 50 . 1 1 19 19 LYS H H 1 7.917 0.016 . 1 . . . . . . . . 4953 1 51 . 1 1 19 19 LYS CA C 13 54.826 0.02 . 1 . . . . . . . . 4953 1 52 . 1 1 19 19 LYS HA H 1 4.114 0.003 . 1 . . . . . . . . 4953 1 53 . 1 1 19 19 LYS CB C 13 30.912 0.02 . 1 . . . . . . . . 4953 1 54 . 1 1 19 19 LYS HB2 H 1 1.711 0.002 . 1 . . . . . . . . 4953 1 55 . 1 1 19 19 LYS C C 13 170.504 0.02 . 1 . . . . . . . . 4953 1 56 . 1 1 21 21 THR N N 15 117.056 0.02 . 1 . . . . . . . . 4953 1 57 . 1 1 21 21 THR H H 1 8.349 0.002 . 1 . . . . . . . . 4953 1 58 . 1 1 21 21 THR CA C 13 58.101 0.02 . 1 . . . . . . . . 4953 1 59 . 1 1 21 21 THR HA H 1 4.291 0.002 . 1 . . . . . . . . 4953 1 60 . 1 1 21 21 THR CB C 13 66.552 0.02 . 1 . . . . . . . . 4953 1 61 . 1 1 21 21 THR CG2 C 13 19.100 0.02 . 1 . . . . . . . . 4953 1 62 . 1 1 21 21 THR HG21 H 1 1.337 0.002 . 1 . . . . . . . . 4953 1 63 . 1 1 21 21 THR HG22 H 1 1.337 0.002 . 1 . . . . . . . . 4953 1 64 . 1 1 21 21 THR HG23 H 1 1.337 0.002 . 1 . . . . . . . . 4953 1 65 . 1 1 21 21 THR C C 13 171.635 0.02 . 1 . . . . . . . . 4953 1 66 . 1 1 22 22 MET N N 15 123.391 0.02 . 1 . . . . . . . . 4953 1 67 . 1 1 22 22 MET H H 1 8.314 0.015 . 1 . . . . . . . . 4953 1 68 . 1 1 22 22 MET CA C 13 53.548 0.02 . 1 . . . . . . . . 4953 1 69 . 1 1 22 22 MET HA H 1 4.451 0.002 . 1 . . . . . . . . 4953 1 70 . 1 1 22 22 MET CB C 13 30.093 0.02 . 1 . . . . . . . . 4953 1 71 . 1 1 22 22 MET HB2 H 1 1.765 0.002 . 1 . . . . . . . . 4953 1 72 . 1 1 22 22 MET HB3 H 1 1.765 0.002 . 1 . . . . . . . . 4953 1 73 . 1 1 22 22 MET CG C 13 29.391 0.02 . 1 . . . . . . . . 4953 1 74 . 1 1 22 22 MET HE1 H 1 1.385 0.002 . 1 . . . . . . . . 4953 1 75 . 1 1 22 22 MET HE2 H 1 1.385 0.002 . 1 . . . . . . . . 4953 1 76 . 1 1 22 22 MET HE3 H 1 1.385 0.002 . 1 . . . . . . . . 4953 1 77 . 1 1 22 22 MET C C 13 171.364 0.02 . 1 . . . . . . . . 4953 1 78 . 1 1 23 23 VAL N N 15 120.986 0.02 . 1 . . . . . . . . 4953 1 79 . 1 1 23 23 VAL H H 1 8.032 0.017 . 1 . . . . . . . . 4953 1 80 . 1 1 23 23 VAL CA C 13 59.246 0.02 . 1 . . . . . . . . 4953 1 81 . 1 1 23 23 VAL HA H 1 4.039 0.005 . 1 . . . . . . . . 4953 1 82 . 1 1 23 23 VAL CB C 13 30.281 0.02 . 1 . . . . . . . . 4953 1 83 . 1 1 23 23 VAL HB H 1 1.967 0.014 . 1 . . . . . . . . 4953 1 84 . 1 1 23 23 VAL CG1 C 13 18.391 0.02 . 1 . . . . . . . . 4953 1 85 . 1 1 23 23 VAL HG11 H 1 0.841 0.012 . 1 . . . . . . . . 4953 1 86 . 1 1 23 23 VAL HG12 H 1 0.841 0.012 . 1 . . . . . . . . 4953 1 87 . 1 1 23 23 VAL HG13 H 1 0.841 0.012 . 1 . . . . . . . . 4953 1 88 . 1 1 23 23 VAL C C 13 172.779 0.02 . 1 . . . . . . . . 4953 1 89 . 1 1 24 24 ASP N N 15 124.272 0.02 . 1 . . . . . . . . 4953 1 90 . 1 1 24 24 ASP H H 1 8.430 0.010 . 1 . . . . . . . . 4953 1 91 . 1 1 24 24 ASP CA C 13 51.392 0.02 . 1 . . . . . . . . 4953 1 92 . 1 1 24 24 ASP HA H 1 4.595 0.007 . 1 . . . . . . . . 4953 1 93 . 1 1 24 24 ASP CB C 13 38.436 0.02 . 1 . . . . . . . . 4953 1 94 . 1 1 24 24 ASP HB2 H 1 2.650 0.015 . 1 . . . . . . . . 4953 1 95 . 1 1 24 24 ASP HB3 H 1 2.521 0.013 . 1 . . . . . . . . 4953 1 96 . 1 1 24 24 ASP C C 13 172.318 0.02 . 1 . . . . . . . . 4953 1 97 . 1 1 25 25 VAL N N 15 120.342 0.02 . 1 . . . . . . . . 4953 1 98 . 1 1 25 25 VAL H H 1 8.208 0.020 . 1 . . . . . . . . 4953 1 99 . 1 1 25 25 VAL CA C 13 59.807 0.02 . 1 . . . . . . . . 4953 1 100 . 1 1 25 25 VAL HA H 1 4.111 0.007 . 1 . . . . . . . . 4953 1 101 . 1 1 25 25 VAL CB C 13 29.536 0.02 . 1 . . . . . . . . 4953 1 102 . 1 1 25 25 VAL HB H 1 2.145 0.005 . 1 . . . . . . . . 4953 1 103 . 1 1 25 25 VAL CG1 C 13 17.461 0.02 . 1 . . . . . . . . 4953 1 104 . 1 1 25 25 VAL HG11 H 1 0.876 0.005 . 1 . . . . . . . . 4953 1 105 . 1 1 25 25 VAL HG12 H 1 0.876 0.005 . 1 . . . . . . . . 4953 1 106 . 1 1 25 25 VAL HG13 H 1 0.876 0.005 . 1 . . . . . . . . 4953 1 107 . 1 1 25 25 VAL C C 13 171.707 0.02 . 1 . . . . . . . . 4953 1 108 . 1 1 26 26 SER N N 15 118.140 0.02 . 1 . . . . . . . . 4953 1 109 . 1 1 26 26 SER H H 1 8.373 0.024 . 1 . . . . . . . . 4953 1 110 . 1 1 26 26 SER CA C 13 56.902 0.02 . 1 . . . . . . . . 4953 1 111 . 1 1 26 26 SER HA H 1 4.271 0.012 . 1 . . . . . . . . 4953 1 112 . 1 1 26 26 SER CB C 13 60.724 0.02 . 1 . . . . . . . . 4953 1 113 . 1 1 26 26 SER HB2 H 1 3.815 0.002 . 1 . . . . . . . . 4953 1 114 . 1 1 26 26 SER C C 13 173.606 0.02 . 1 . . . . . . . . 4953 1 115 . 1 1 27 27 ASP N N 15 122.341 0.02 . 1 . . . . . . . . 4953 1 116 . 1 1 27 27 ASP H H 1 8.266 0.002 . 1 . . . . . . . . 4953 1 117 . 1 1 27 27 ASP CA C 13 51.080 0.02 . 1 . . . . . . . . 4953 1 118 . 1 1 27 27 ASP HA H 1 4.616 0.008 . 1 . . . . . . . . 4953 1 119 . 1 1 27 27 ASP CB C 13 38.658 0.02 . 1 . . . . . . . . 4953 1 120 . 1 1 27 27 ASP HB2 H 1 2.627 0.005 . 1 . . . . . . . . 4953 1 121 . 1 1 27 27 ASP HB3 H 1 2.474 0.011 . 1 . . . . . . . . 4953 1 122 . 1 1 27 27 ASP C C 13 171.423 0.02 . 1 . . . . . . . . 4953 1 123 . 1 1 28 28 LYS N N 15 121.494 0.02 . 1 . . . . . . . . 4953 1 124 . 1 1 28 28 LYS H H 1 7.572 0.014 . 1 . . . . . . . . 4953 1 125 . 1 1 28 28 LYS CA C 13 51.735 0.02 . 1 . . . . . . . . 4953 1 126 . 1 1 28 28 LYS HA H 1 3.912 0.219 . 1 . . . . . . . . 4953 1 127 . 1 1 28 28 LYS CB C 13 26.621 0.02 . 1 . . . . . . . . 4953 1 128 . 1 1 28 28 LYS HB2 H 1 1.624 0.040 . 1 . . . . . . . . 4953 1 129 . 1 1 28 28 LYS CG C 13 22.285 0.02 . 1 . . . . . . . . 4953 1 130 . 1 1 28 28 LYS HG2 H 1 1.301 0.008 . 1 . . . . . . . . 4953 1 131 . 1 1 28 28 LYS CD C 13 26.603 0.02 . 1 . . . . . . . . 4953 1 132 . 1 1 28 28 LYS CE C 13 39.665 0.02 . 1 . . . . . . . . 4953 1 133 . 1 1 28 28 LYS C C 13 172.177 0.02 . 1 . . . . . . . . 4953 1 134 . 1 1 29 29 LYS N N 15 121.867 0.02 . 1 . . . . . . . . 4953 1 135 . 1 1 29 29 LYS H H 1 8.193 0.027 . 1 . . . . . . . . 4953 1 136 . 1 1 29 29 LYS CA C 13 51.939 0.02 . 1 . . . . . . . . 4953 1 137 . 1 1 29 29 LYS HA H 1 4.515 0.020 . 1 . . . . . . . . 4953 1 138 . 1 1 29 29 LYS CB C 13 33.721 0.02 . 1 . . . . . . . . 4953 1 139 . 1 1 29 29 LYS HB2 H 1 1.989 0.001 . 1 . . . . . . . . 4953 1 140 . 1 1 29 29 LYS CG C 13 22.334 0.02 . 1 . . . . . . . . 4953 1 141 . 1 1 29 29 LYS HG2 H 1 0.858 0.005 . 1 . . . . . . . . 4953 1 142 . 1 1 29 29 LYS CD C 13 26.896 0.02 . 1 . . . . . . . . 4953 1 143 . 1 1 29 29 LYS CE C 13 39.519 0.02 . 1 . . . . . . . . 4953 1 144 . 1 1 29 29 LYS C C 13 169.475 0.02 . 1 . . . . . . . . 4953 1 145 . 1 1 30 30 LEU N N 15 123.290 0.02 . 1 . . . . . . . . 4953 1 146 . 1 1 30 30 LEU H H 1 8.739 0.010 . 1 . . . . . . . . 4953 1 147 . 1 1 30 30 LEU CA C 13 53.520 0.02 . 1 . . . . . . . . 4953 1 148 . 1 1 30 30 LEU HA H 1 4.093 0.008 . 1 . . . . . . . . 4953 1 149 . 1 1 30 30 LEU CB C 13 40.556 0.038 . 1 . . . . . . . . 4953 1 150 . 1 1 30 30 LEU HB2 H 1 1.648 0.012 . 1 . . . . . . . . 4953 1 151 . 1 1 30 30 LEU HB3 H 1 1.453 0.008 . 1 . . . . . . . . 4953 1 152 . 1 1 30 30 LEU CG C 13 24.108 0.02 . 1 . . . . . . . . 4953 1 153 . 1 1 30 30 LEU HG H 1 1.458 0.002 . 1 . . . . . . . . 4953 1 154 . 1 1 30 30 LEU CD1 C 13 24.063 0.02 . 1 . . . . . . . . 4953 1 155 . 1 1 30 30 LEU HD11 H 1 0.768 0.011 . 1 . . . . . . . . 4953 1 156 . 1 1 30 30 LEU HD12 H 1 0.768 0.011 . 1 . . . . . . . . 4953 1 157 . 1 1 30 30 LEU HD13 H 1 0.768 0.011 . 1 . . . . . . . . 4953 1 158 . 1 1 30 30 LEU CD2 C 13 24.331 0.02 . 1 . . . . . . . . 4953 1 159 . 1 1 30 30 LEU HD21 H 1 0.956 0.010 . 1 . . . . . . . . 4953 1 160 . 1 1 30 30 LEU HD22 H 1 0.956 0.010 . 1 . . . . . . . . 4953 1 161 . 1 1 30 30 LEU HD23 H 1 0.956 0.010 . 1 . . . . . . . . 4953 1 162 . 1 1 30 30 LEU C C 13 173.352 0.02 . 1 . . . . . . . . 4953 1 163 . 1 1 31 31 ALA N N 15 132.234 0.02 . 1 . . . . . . . . 4953 1 164 . 1 1 31 31 ALA H H 1 9.665 0.009 . 1 . . . . . . . . 4953 1 165 . 1 1 31 31 ALA CA C 13 47.413 0.02 . 1 . . . . . . . . 4953 1 166 . 1 1 31 31 ALA HA H 1 4.654 0.007 . 1 . . . . . . . . 4953 1 167 . 1 1 31 31 ALA CB C 13 20.284 0.02 . 1 . . . . . . . . 4953 1 168 . 1 1 31 31 ALA HB1 H 1 1.320 0.011 . 1 . . . . . . . . 4953 1 169 . 1 1 31 31 ALA HB2 H 1 1.320 0.011 . 1 . . . . . . . . 4953 1 170 . 1 1 31 31 ALA HB3 H 1 1.320 0.011 . 1 . . . . . . . . 4953 1 171 . 1 1 31 31 ALA C C 13 173.235 0.02 . 1 . . . . . . . . 4953 1 172 . 1 1 32 32 ASN N N 15 116.276 0.02 . 1 . . . . . . . . 4953 1 173 . 1 1 32 32 ASN H H 1 8.423 0.011 . 1 . . . . . . . . 4953 1 174 . 1 1 32 32 ASN CA C 13 52.877 0.019 . 1 . . . . . . . . 4953 1 175 . 1 1 32 32 ASN HA H 1 4.035 0.012 . 1 . . . . . . . . 4953 1 176 . 1 1 32 32 ASN CB C 13 35.852 0.011 . 1 . . . . . . . . 4953 1 177 . 1 1 32 32 ASN HB2 H 1 2.531 0.032 . 1 . . . . . . . . 4953 1 178 . 1 1 32 32 ASN HB3 H 1 2.493 0.029 . 1 . . . . . . . . 4953 1 179 . 1 1 32 32 ASN ND2 N 15 111.249 0.02 . 1 . . . . . . . . 4953 1 180 . 1 1 32 32 ASN HD21 H 1 7.428 0.020 . 1 . . . . . . . . 4953 1 181 . 1 1 32 32 ASN HD22 H 1 6.746 0.018 . 1 . . . . . . . . 4953 1 182 . 1 1 32 32 ASN C C 13 172.815 0.02 . 1 . . . . . . . . 4953 1 183 . 1 1 33 33 GLY N N 15 113.973 0.02 . 1 . . . . . . . . 4953 1 184 . 1 1 33 33 GLY H H 1 8.451 0.014 . 1 . . . . . . . . 4953 1 185 . 1 1 33 33 GLY CA C 13 42.317 0.02 . 1 . . . . . . . . 4953 1 186 . 1 1 33 33 GLY HA2 H 1 4.302 0.005 . 1 . . . . . . . . 4953 1 187 . 1 1 33 33 GLY HA3 H 1 3.472 0.013 . 1 . . . . . . . . 4953 1 188 . 1 1 33 33 GLY C C 13 173.375 0.02 . 1 . . . . . . . . 4953 1 189 . 1 1 34 34 ASP N N 15 119.631 0.02 . 1 . . . . . . . . 4953 1 190 . 1 1 34 34 ASP H H 1 7.726 0.014 . 1 . . . . . . . . 4953 1 191 . 1 1 34 34 ASP CA C 13 51.355 0.02 . 1 . . . . . . . . 4953 1 192 . 1 1 34 34 ASP HA H 1 4.585 0.006 . 1 . . . . . . . . 4953 1 193 . 1 1 34 34 ASP CB C 13 39.170 0.010 . 1 . . . . . . . . 4953 1 194 . 1 1 34 34 ASP HB2 H 1 2.901 0.008 . 1 . . . . . . . . 4953 1 195 . 1 1 34 34 ASP HB3 H 1 2.432 0.024 . 1 . . . . . . . . 4953 1 196 . 1 1 34 34 ASP C C 13 170.825 0.02 . 1 . . . . . . . . 4953 1 197 . 1 1 35 35 ILE N N 15 119.224 0.02 . 1 . . . . . . . . 4953 1 198 . 1 1 35 35 ILE H H 1 8.534 0.018 . 1 . . . . . . . . 4953 1 199 . 1 1 35 35 ILE CA C 13 58.720 0.02 . 1 . . . . . . . . 4953 1 200 . 1 1 35 35 ILE HA H 1 4.342 0.010 . 1 . . . . . . . . 4953 1 201 . 1 1 35 35 ILE CB C 13 35.724 0.02 . 1 . . . . . . . . 4953 1 202 . 1 1 35 35 ILE HB H 1 1.541 0.011 . 1 . . . . . . . . 4953 1 203 . 1 1 35 35 ILE CG2 C 13 15.456 0.02 . 1 . . . . . . . . 4953 1 204 . 1 1 35 35 ILE HG21 H 1 0.545 0.010 . 1 . . . . . . . . 4953 1 205 . 1 1 35 35 ILE HG22 H 1 0.545 0.010 . 1 . . . . . . . . 4953 1 206 . 1 1 35 35 ILE HG23 H 1 0.545 0.010 . 1 . . . . . . . . 4953 1 207 . 1 1 35 35 ILE CG1 C 13 24.886 0.02 . 1 . . . . . . . . 4953 1 208 . 1 1 35 35 ILE HG12 H 1 1.123 0.375 . 1 . . . . . . . . 4953 1 209 . 1 1 35 35 ILE HG13 H 1 1.255 0.008 . 1 . . . . . . . . 4953 1 210 . 1 1 35 35 ILE CD1 C 13 11.296 0.02 . 1 . . . . . . . . 4953 1 211 . 1 1 35 35 ILE HD11 H 1 0.728 0.012 . 1 . . . . . . . . 4953 1 212 . 1 1 35 35 ILE HD12 H 1 0.728 0.012 . 1 . . . . . . . . 4953 1 213 . 1 1 35 35 ILE HD13 H 1 0.728 0.012 . 1 . . . . . . . . 4953 1 214 . 1 1 35 35 ILE C C 13 171.388 0.02 . 1 . . . . . . . . 4953 1 215 . 1 1 36 36 ALA N N 15 129.185 0.02 . 1 . . . . . . . . 4953 1 216 . 1 1 36 36 ALA H H 1 8.974 0.014 . 1 . . . . . . . . 4953 1 217 . 1 1 36 36 ALA CA C 13 47.335 0.02 . 1 . . . . . . . . 4953 1 218 . 1 1 36 36 ALA HA H 1 4.706 0.005 . 1 . . . . . . . . 4953 1 219 . 1 1 36 36 ALA CB C 13 19.676 0.02 . 1 . . . . . . . . 4953 1 220 . 1 1 36 36 ALA HB1 H 1 1.266 0.005 . 1 . . . . . . . . 4953 1 221 . 1 1 36 36 ALA HB2 H 1 1.266 0.005 . 1 . . . . . . . . 4953 1 222 . 1 1 36 36 ALA HB3 H 1 1.266 0.005 . 1 . . . . . . . . 4953 1 223 . 1 1 36 36 ALA C C 13 171.198 0.02 . 1 . . . . . . . . 4953 1 224 . 1 1 37 37 ILE N N 15 120.850 0.02 . 1 . . . . . . . . 4953 1 225 . 1 1 37 37 ILE H H 1 8.281 0.018 . 1 . . . . . . . . 4953 1 226 . 1 1 37 37 ILE CA C 13 57.833 0.02 . 1 . . . . . . . . 4953 1 227 . 1 1 37 37 ILE HA H 1 4.913 0.020 . 1 . . . . . . . . 4953 1 228 . 1 1 37 37 ILE CB C 13 34.148 0.02 . 1 . . . . . . . . 4953 1 229 . 1 1 37 37 ILE HB H 1 1.751 0.005 . 1 . . . . . . . . 4953 1 230 . 1 1 37 37 ILE CG2 C 13 15.024 0.02 . 1 . . . . . . . . 4953 1 231 . 1 1 37 37 ILE HG21 H 1 0.606 0.007 . 1 . . . . . . . . 4953 1 232 . 1 1 37 37 ILE HG22 H 1 0.606 0.007 . 1 . . . . . . . . 4953 1 233 . 1 1 37 37 ILE HG23 H 1 0.606 0.007 . 1 . . . . . . . . 4953 1 234 . 1 1 37 37 ILE CG1 C 13 24.744 0.02 . 1 . . . . . . . . 4953 1 235 . 1 1 37 37 ILE HG12 H 1 1.262 0.013 . 1 . . . . . . . . 4953 1 236 . 1 1 37 37 ILE HG13 H 1 0.969 0.021 . 1 . . . . . . . . 4953 1 237 . 1 1 37 37 ILE HD11 H 1 0.626 0.002 . 1 . . . . . . . . 4953 1 238 . 1 1 37 37 ILE HD12 H 1 0.626 0.002 . 1 . . . . . . . . 4953 1 239 . 1 1 37 37 ILE HD13 H 1 0.626 0.002 . 1 . . . . . . . . 4953 1 240 . 1 1 37 37 ILE CD1 C 13 9.632 0.02 . 1 . . . . . . . . 4953 1 241 . 1 1 37 37 ILE C C 13 172.391 0.02 . 1 . . . . . . . . 4953 1 242 . 1 1 38 38 ILE N N 15 119.597 0.02 . 1 . . . . . . . . 4953 1 243 . 1 1 38 38 ILE H H 1 9.342 0.011 . 1 . . . . . . . . 4953 1 244 . 1 1 38 38 ILE CA C 13 56.458 0.02 . 1 . . . . . . . . 4953 1 245 . 1 1 38 38 ILE HA H 1 5.523 0.005 . 1 . . . . . . . . 4953 1 246 . 1 1 38 38 ILE CB C 13 39.948 0.02 . 1 . . . . . . . . 4953 1 247 . 1 1 38 38 ILE HB H 1 1.936 0.008 . 1 . . . . . . . . 4953 1 248 . 1 1 38 38 ILE HG21 H 1 0.820 0.002 . 1 . . . . . . . . 4953 1 249 . 1 1 38 38 ILE HG22 H 1 0.820 0.002 . 1 . . . . . . . . 4953 1 250 . 1 1 38 38 ILE HG23 H 1 0.820 0.002 . 1 . . . . . . . . 4953 1 251 . 1 1 38 38 ILE CG2 C 13 16.011 0.02 . 1 . . . . . . . . 4953 1 252 . 1 1 38 38 ILE CG1 C 13 22.390 0.02 . 1 . . . . . . . . 4953 1 253 . 1 1 38 38 ILE HG12 H 1 1.621 0.173 . 1 . . . . . . . . 4953 1 254 . 1 1 38 38 ILE HG13 H 1 1.525 0.226 . 1 . . . . . . . . 4953 1 255 . 1 1 38 38 ILE HD11 H 1 0.771 0.002 . 1 . . . . . . . . 4953 1 256 . 1 1 38 38 ILE HD12 H 1 0.771 0.002 . 1 . . . . . . . . 4953 1 257 . 1 1 38 38 ILE HD13 H 1 0.771 0.002 . 1 . . . . . . . . 4953 1 258 . 1 1 38 38 ILE CD1 C 13 13.123 0.02 . 1 . . . . . . . . 4953 1 259 . 1 1 38 38 ILE C C 13 173.353 0.02 . 1 . . . . . . . . 4953 1 260 . 1 1 39 39 ASP N N 15 118.885 0.02 . 1 . . . . . . . . 4953 1 261 . 1 1 39 39 ASP H H 1 8.444 0.010 . 1 . . . . . . . . 4953 1 262 . 1 1 39 39 ASP CA C 13 50.206 0.02 . 1 . . . . . . . . 4953 1 263 . 1 1 39 39 ASP HA H 1 5.370 0.005 . 1 . . . . . . . . 4953 1 264 . 1 1 39 39 ASP CB C 13 40.337 0.02 . 1 . . . . . . . . 4953 1 265 . 1 1 39 39 ASP HB2 H 1 2.767 0.017 . 1 . . . . . . . . 4953 1 266 . 1 1 39 39 ASP HB3 H 1 2.547 0.009 . 1 . . . . . . . . 4953 1 267 . 1 1 39 39 ASP C C 13 171.329 0.02 . 1 . . . . . . . . 4953 1 268 . 1 1 40 40 PHE N N 15 114.176 0.02 . 1 . . . . . . . . 4953 1 269 . 1 1 40 40 PHE H H 1 8.908 0.016 . 1 . . . . . . . . 4953 1 270 . 1 1 40 40 PHE CA C 13 52.875 0.02 . 1 . . . . . . . . 4953 1 271 . 1 1 40 40 PHE HA H 1 6.068 0.009 . 1 . . . . . . . . 4953 1 272 . 1 1 40 40 PHE HB2 H 1 3.157 0.010 . 1 . . . . . . . . 4953 1 273 . 1 1 40 40 PHE HB3 H 1 2.921 0.006 . 1 . . . . . . . . 4953 1 274 . 1 1 40 40 PHE CD1 C 13 129.975 0.02 . 1 . . . . . . . . 4953 1 275 . 1 1 40 40 PHE HD1 H 1 3.016 7.896 . 1 . . . . . . . . 4953 1 276 . 1 1 40 40 PHE CE1 C 13 128.270 0.02 . 1 . . . . . . . . 4953 1 277 . 1 1 40 40 PHE HE1 H 1 6.506 0.012 . 1 . . . . . . . . 4953 1 278 . 1 1 40 40 PHE CZ C 13 128.270 0.02 . 1 . . . . . . . . 4953 1 279 . 1 1 40 40 PHE HZ H 1 6.373 0.007 . 1 . . . . . . . . 4953 1 280 . 1 1 40 40 PHE C C 13 172.932 0.02 . 1 . . . . . . . . 4953 1 281 . 1 1 41 41 THR N N 15 118.241 0.02 . 1 . . . . . . . . 4953 1 282 . 1 1 41 41 THR H H 1 8.811 0.012 . 1 . . . . . . . . 4953 1 283 . 1 1 41 41 THR CA C 13 58.803 0.02 . 1 . . . . . . . . 4953 1 284 . 1 1 41 41 THR HA H 1 4.689 0.007 . 1 . . . . . . . . 4953 1 285 . 1 1 41 41 THR CB C 13 69.183 0.02 . 1 . . . . . . . . 4953 1 286 . 1 1 41 41 THR HB H 1 4.026 0.009 . 1 . . . . . . . . 4953 1 287 . 1 1 41 41 THR HG21 H 1 1.110 0.002 . 1 . . . . . . . . 4953 1 288 . 1 1 41 41 THR HG22 H 1 1.110 0.002 . 1 . . . . . . . . 4953 1 289 . 1 1 41 41 THR HG23 H 1 1.110 0.002 . 1 . . . . . . . . 4953 1 290 . 1 1 41 41 THR CG2 C 13 18.784 0.02 . 1 . . . . . . . . 4953 1 291 . 1 1 41 41 THR C C 13 171.096 0.02 . 1 . . . . . . . . 4953 1 292 . 1 1 42 42 GLY N N 15 117.027 0.02 . 1 . . . . . . . . 4953 1 293 . 1 1 42 42 GLY H H 1 8.468 0.016 . 1 . . . . . . . . 4953 1 294 . 1 1 42 42 GLY CA C 13 43.110 0.02 . 1 . . . . . . . . 4953 1 295 . 1 1 42 42 GLY HA2 H 1 3.342 0.011 . 1 . . . . . . . . 4953 1 296 . 1 1 42 42 GLY HA3 H 1 4.578 0.013 . 1 . . . . . . . . 4953 1 297 . 1 1 42 42 GLY C C 13 170.021 0.02 . 1 . . . . . . . . 4953 1 298 . 1 1 43 43 ILE N N 15 124.814 0.02 . 1 . . . . . . . . 4953 1 299 . 1 1 43 43 ILE H H 1 8.808 0.012 . 1 . . . . . . . . 4953 1 300 . 1 1 43 43 ILE CA C 13 57.888 0.02 . 1 . . . . . . . . 4953 1 301 . 1 1 43 43 ILE HA H 1 4.562 0.007 . 1 . . . . . . . . 4953 1 302 . 1 1 43 43 ILE CB C 13 36.979 0.014 . 1 . . . . . . . . 4953 1 303 . 1 1 43 43 ILE HB H 1 1.598 0.009 . 1 . . . . . . . . 4953 1 304 . 1 1 43 43 ILE CG2 C 13 14.741 0.02 . 1 . . . . . . . . 4953 1 305 . 1 1 43 43 ILE HG21 H 1 0.523 0.003 . 1 . . . . . . . . 4953 1 306 . 1 1 43 43 ILE HG22 H 1 0.523 0.003 . 1 . . . . . . . . 4953 1 307 . 1 1 43 43 ILE HG23 H 1 0.523 0.003 . 1 . . . . . . . . 4953 1 308 . 1 1 43 43 ILE CG1 C 13 25.163 0.02 . 1 . . . . . . . . 4953 1 309 . 1 1 43 43 ILE HG12 H 1 1.316 0.005 . 1 . . . . . . . . 4953 1 310 . 1 1 43 43 ILE HG13 H 1 0.614 0.002 . 1 . . . . . . . . 4953 1 311 . 1 1 43 43 ILE HD11 H 1 0.641 0.002 . 1 . . . . . . . . 4953 1 312 . 1 1 43 43 ILE HD12 H 1 0.641 0.002 . 1 . . . . . . . . 4953 1 313 . 1 1 43 43 ILE HD13 H 1 0.641 0.002 . 1 . . . . . . . . 4953 1 314 . 1 1 43 43 ILE CD1 C 13 10.803 0.02 . 1 . . . . . . . . 4953 1 315 . 1 1 43 43 ILE C C 13 168.498 0.02 . 1 . . . . . . . . 4953 1 316 . 1 1 44 44 VAL N N 15 127.491 0.02 . 1 . . . . . . . . 4953 1 317 . 1 1 44 44 VAL H H 1 8.585 0.014 . 1 . . . . . . . . 4953 1 318 . 1 1 44 44 VAL CA C 13 58.405 0.02 . 1 . . . . . . . . 4953 1 319 . 1 1 44 44 VAL HA H 1 4.290 0.005 . 1 . . . . . . . . 4953 1 320 . 1 1 44 44 VAL CB C 13 32.416 0.02 . 1 . . . . . . . . 4953 1 321 . 1 1 44 44 VAL HB H 1 1.799 0.007 . 1 . . . . . . . . 4953 1 322 . 1 1 44 44 VAL CG1 C 13 19.041 0.02 . 1 . . . . . . . . 4953 1 323 . 1 1 44 44 VAL HG11 H 1 0.866 0.002 . 1 . . . . . . . . 4953 1 324 . 1 1 44 44 VAL HG12 H 1 0.866 0.002 . 1 . . . . . . . . 4953 1 325 . 1 1 44 44 VAL HG13 H 1 0.866 0.002 . 1 . . . . . . . . 4953 1 326 . 1 1 44 44 VAL CG2 C 13 18.896 0.02 . 1 . . . . . . . . 4953 1 327 . 1 1 44 44 VAL HG21 H 1 0.859 0.019 . 1 . . . . . . . . 4953 1 328 . 1 1 44 44 VAL HG22 H 1 0.859 0.019 . 1 . . . . . . . . 4953 1 329 . 1 1 44 44 VAL HG23 H 1 0.859 0.019 . 1 . . . . . . . . 4953 1 330 . 1 1 44 44 VAL C C 13 172.724 0.001 . 1 . . . . . . . . 4953 1 331 . 1 1 45 45 ASP N N 15 128.575 0.02 . 1 . . . . . . . . 4953 1 332 . 1 1 45 45 ASP H H 1 9.578 0.013 . 1 . . . . . . . . 4953 1 333 . 1 1 45 45 ASP CA C 13 53.421 0.02 . 1 . . . . . . . . 4953 1 334 . 1 1 45 45 ASP HA H 1 4.131 0.006 . 1 . . . . . . . . 4953 1 335 . 1 1 45 45 ASP CB C 13 36.720 0.02 . 1 . . . . . . . . 4953 1 336 . 1 1 45 45 ASP HB2 H 1 2.823 0.012 . 1 . . . . . . . . 4953 1 337 . 1 1 45 45 ASP HB3 H 1 2.540 0.009 . 1 . . . . . . . . 4953 1 338 . 1 1 45 45 ASP C C 13 173.048 0.02 . 1 . . . . . . . . 4953 1 339 . 1 1 46 46 ASN N N 15 106.892 0.02 . 1 . . . . . . . . 4953 1 340 . 1 1 46 46 ASN H H 1 8.570 0.019 . 1 . . . . . . . . 4953 1 341 . 1 1 46 46 ASN CA C 13 52.641 0.02 . 1 . . . . . . . . 4953 1 342 . 1 1 46 46 ASN HA H 1 3.888 0.008 . 1 . . . . . . . . 4953 1 343 . 1 1 46 46 ASN CB C 13 35.262 0.02 . 1 . . . . . . . . 4953 1 344 . 1 1 46 46 ASN HB2 H 1 2.955 0.004 . 1 . . . . . . . . 4953 1 345 . 1 1 46 46 ASN HB3 H 1 2.816 0.011 . 1 . . . . . . . . 4953 1 346 . 1 1 46 46 ASN ND2 N 15 112.935 0.02 . 1 . . . . . . . . 4953 1 347 . 1 1 46 46 ASN HD21 H 1 7.427 0.019 . 1 . . . . . . . . 4953 1 348 . 1 1 46 46 ASN HD22 H 1 6.775 0.018 . 1 . . . . . . . . 4953 1 349 . 1 1 46 46 ASN C C 13 172.120 0.02 . 1 . . . . . . . . 4953 1 350 . 1 1 47 47 LYS N N 15 120.037 0.02 . 1 . . . . . . . . 4953 1 351 . 1 1 47 47 LYS H H 1 7.767 0.008 . 1 . . . . . . . . 4953 1 352 . 1 1 47 47 LYS CA C 13 52.377 0.02 . 1 . . . . . . . . 4953 1 353 . 1 1 47 47 LYS HA H 1 4.529 0.006 . 1 . . . . . . . . 4953 1 354 . 1 1 47 47 LYS CB C 13 32.887 0.02 . 1 . . . . . . . . 4953 1 355 . 1 1 47 47 LYS HB2 H 1 1.677 0.010 . 1 . . . . . . . . 4953 1 356 . 1 1 47 47 LYS HB3 H 1 1.340 0.009 . 1 . . . . . . . . 4953 1 357 . 1 1 47 47 LYS CG C 13 21.835 0.02 . 1 . . . . . . . . 4953 1 358 . 1 1 47 47 LYS HG2 H 1 1.524 0.002 . 1 . . . . . . . . 4953 1 359 . 1 1 47 47 LYS HG3 H 1 1.367 0.001 . 1 . . . . . . . . 4953 1 360 . 1 1 47 47 LYS CD C 13 26.550 0.02 . 1 . . . . . . . . 4953 1 361 . 1 1 47 47 LYS HD2 H 1 1.666 0.002 . 1 . . . . . . . . 4953 1 362 . 1 1 47 47 LYS CE C 13 39.584 0.02 . 1 . . . . . . . . 4953 1 363 . 1 1 47 47 LYS HE2 H 1 2.938 0.013 . 1 . . . . . . . . 4953 1 364 . 1 1 47 47 LYS C C 13 170.740 0.02 . 1 . . . . . . . . 4953 1 365 . 1 1 48 48 LYS N N 15 122.985 0.02 . 1 . . . . . . . . 4953 1 366 . 1 1 48 48 LYS H H 1 8.442 0.007 . 1 . . . . . . . . 4953 1 367 . 1 1 48 48 LYS CA C 13 54.380 0.02 . 1 . . . . . . . . 4953 1 368 . 1 1 48 48 LYS HA H 1 4.296 0.021 . 1 . . . . . . . . 4953 1 369 . 1 1 48 48 LYS CB C 13 32.373 0.02 . 1 . . . . . . . . 4953 1 370 . 1 1 48 48 LYS HB2 H 1 2.499 0.002 . 1 . . . . . . . . 4953 1 371 . 1 1 48 48 LYS HB3 H 1 2.311 0.003 . 1 . . . . . . . . 4953 1 372 . 1 1 48 48 LYS CG C 13 22.268 0.02 . 1 . . . . . . . . 4953 1 373 . 1 1 48 48 LYS HG2 H 1 1.483 0.228 . 1 . . . . . . . . 4953 1 374 . 1 1 48 48 LYS CD C 13 27.104 0.02 . 1 . . . . . . . . 4953 1 375 . 1 1 48 48 LYS HD2 H 1 1.605 0.004 . 1 . . . . . . . . 4953 1 376 . 1 1 48 48 LYS HD3 H 1 1.605 0.002 . 1 . . . . . . . . 4953 1 377 . 1 1 48 48 LYS CE C 13 39.519 0.02 . 1 . . . . . . . . 4953 1 378 . 1 1 48 48 LYS HE2 H 1 2.888 0.002 . 1 . . . . . . . . 4953 1 379 . 1 1 48 48 LYS HE3 H 1 2.888 0.002 . 1 . . . . . . . . 4953 1 380 . 1 1 48 48 LYS C C 13 171.529 0.02 . 1 . . . . . . . . 4953 1 381 . 1 1 49 49 LEU N N 15 126.906 0.02 . 1 . . . . . . . . 4953 1 382 . 1 1 49 49 LEU H H 1 8.636 0.020 . 1 . . . . . . . . 4953 1 383 . 1 1 49 49 LEU CA C 13 50.663 0.033 . 1 . . . . . . . . 4953 1 384 . 1 1 49 49 LEU HA H 1 4.698 0.010 . 1 . . . . . . . . 4953 1 385 . 1 1 49 49 LEU CB C 13 40.813 0.02 . 1 . . . . . . . . 4953 1 386 . 1 1 49 49 LEU HB2 H 1 1.587 0.003 . 1 . . . . . . . . 4953 1 387 . 1 1 49 49 LEU HB3 H 1 1.452 0.019 . 1 . . . . . . . . 4953 1 388 . 1 1 49 49 LEU HD11 H 1 0.818 0.002 . 2 . . . . . . . . 4953 1 389 . 1 1 49 49 LEU HD12 H 1 0.818 0.002 . 2 . . . . . . . . 4953 1 390 . 1 1 49 49 LEU HD13 H 1 0.818 0.002 . 2 . . . . . . . . 4953 1 391 . 1 1 49 49 LEU CD1 C 13 14.935 0.02 . 1 . . . . . . . . 4953 1 392 . 1 1 49 49 LEU CD2 C 13 14.900 0.02 . 1 . . . . . . . . 4953 1 393 . 1 1 49 49 LEU HD21 H 1 0.804 0.004 . 1 . . . . . . . . 4953 1 394 . 1 1 49 49 LEU HD22 H 1 0.804 0.004 . 1 . . . . . . . . 4953 1 395 . 1 1 49 49 LEU HD23 H 1 0.804 0.004 . 1 . . . . . . . . 4953 1 396 . 1 1 49 49 LEU C C 13 173.462 0.02 . 1 . . . . . . . . 4953 1 397 . 1 1 50 50 ALA CA C 13 53.173 0.02 . 1 . . . . . . . . 4953 1 398 . 1 1 50 50 ALA HA H 1 3.987 0.003 . 1 . . . . . . . . 4953 1 399 . 1 1 50 50 ALA CB C 13 15.324 0.02 . 1 . . . . . . . . 4953 1 400 . 1 1 50 50 ALA HB1 H 1 1.443 0.009 . 1 . . . . . . . . 4953 1 401 . 1 1 50 50 ALA HB2 H 1 1.443 0.009 . 1 . . . . . . . . 4953 1 402 . 1 1 50 50 ALA HB3 H 1 1.443 0.009 . 1 . . . . . . . . 4953 1 403 . 1 1 51 51 SER N N 15 108.600 0.02 . 1 . . . . . . . . 4953 1 404 . 1 1 51 51 SER H H 1 8.112 0.024 . 1 . . . . . . . . 4953 1 405 . 1 1 51 51 SER CA C 13 59.352 0.02 . 1 . . . . . . . . 4953 1 406 . 1 1 51 51 SER HA H 1 4.270 0.023 . 1 . . . . . . . . 4953 1 407 . 1 1 51 51 SER HB2 H 1 3.856 0.002 . 1 . . . . . . . . 4953 1 408 . 1 1 52 52 ALA N N 15 124.475 0.02 . 1 . . . . . . . . 4953 1 409 . 1 1 52 52 ALA H H 1 7.366 0.012 . 1 . . . . . . . . 4953 1 410 . 1 1 52 52 ALA CA C 13 48.029 0.02 . 1 . . . . . . . . 4953 1 411 . 1 1 52 52 ALA HA H 1 4.957 0.025 . 1 . . . . . . . . 4953 1 412 . 1 1 52 52 ALA CB C 13 17.354 0.02 . 1 . . . . . . . . 4953 1 413 . 1 1 52 52 ALA HB1 H 1 1.519 0.010 . 1 . . . . . . . . 4953 1 414 . 1 1 52 52 ALA HB2 H 1 1.519 0.010 . 1 . . . . . . . . 4953 1 415 . 1 1 52 52 ALA HB3 H 1 1.519 0.010 . 1 . . . . . . . . 4953 1 416 . 1 1 52 52 ALA C C 13 171.345 0.02 . 1 . . . . . . . . 4953 1 417 . 1 1 53 53 SER N N 15 109.636 0.02 . 1 . . . . . . . . 4953 1 418 . 1 1 53 53 SER H H 1 7.057 0.012 . 1 . . . . . . . . 4953 1 419 . 1 1 53 53 SER CA C 13 55.253 0.02 . 1 . . . . . . . . 4953 1 420 . 1 1 53 53 SER HA H 1 4.943 0.016 . 1 . . . . . . . . 4953 1 421 . 1 1 53 53 SER CB C 13 63.859 0.02 . 1 . . . . . . . . 4953 1 422 . 1 1 53 53 SER HB2 H 1 4.021 0.014 . 1 . . . . . . . . 4953 1 423 . 1 1 53 53 SER HB3 H 1 3.615 0.013 . 1 . . . . . . . . 4953 1 424 . 1 1 53 53 SER C C 13 170.351 0.02 . 1 . . . . . . . . 4953 1 425 . 1 1 54 54 ALA N N 15 121.934 0.02 . 1 . . . . . . . . 4953 1 426 . 1 1 54 54 ALA H H 1 7.967 0.018 . 1 . . . . . . . . 4953 1 427 . 1 1 54 54 ALA CA C 13 49.598 0.02 . 1 . . . . . . . . 4953 1 428 . 1 1 54 54 ALA HA H 1 4.263 0.009 . 1 . . . . . . . . 4953 1 429 . 1 1 54 54 ALA HB1 H 1 0.903 0.002 . 1 . . . . . . . . 4953 1 430 . 1 1 54 54 ALA HB2 H 1 0.903 0.002 . 1 . . . . . . . . 4953 1 431 . 1 1 54 54 ALA HB3 H 1 0.903 0.002 . 1 . . . . . . . . 4953 1 432 . 1 1 54 54 ALA CB C 13 20.492 0.02 . 1 . . . . . . . . 4953 1 433 . 1 1 54 54 ALA C C 13 168.735 0.02 . 1 . . . . . . . . 4953 1 434 . 1 1 55 55 GLN N N 15 116.480 0.02 . 1 . . . . . . . . 4953 1 435 . 1 1 55 55 GLN H H 1 8.208 0.012 . 1 . . . . . . . . 4953 1 436 . 1 1 55 55 GLN CA C 13 51.364 0.02 . 1 . . . . . . . . 4953 1 437 . 1 1 55 55 GLN HA H 1 4.861 0.008 . 1 . . . . . . . . 4953 1 438 . 1 1 55 55 GLN CB C 13 29.466 0.02 . 1 . . . . . . . . 4953 1 439 . 1 1 55 55 GLN HB2 H 1 1.848 0.019 . 1 . . . . . . . . 4953 1 440 . 1 1 55 55 GLN HB3 H 1 1.748 0.015 . 1 . . . . . . . . 4953 1 441 . 1 1 55 55 GLN CG C 13 32.033 0.02 . 1 . . . . . . . . 4953 1 442 . 1 1 55 55 GLN HG2 H 1 2.112 0.013 . 1 . . . . . . . . 4953 1 443 . 1 1 55 55 GLN NE2 N 15 111.490 0.02 . 1 . . . . . . . . 4953 1 444 . 1 1 55 55 GLN HE21 H 1 7.476 0.014 . 1 . . . . . . . . 4953 1 445 . 1 1 55 55 GLN HE22 H 1 6.668 0.025 . 1 . . . . . . . . 4953 1 446 . 1 1 55 55 GLN C C 13 172.159 0.02 . 1 . . . . . . . . 4953 1 447 . 1 1 56 56 ASN N N 15 121.494 0.02 . 1 . . . . . . . . 4953 1 448 . 1 1 56 56 ASN H H 1 9.717 0.014 . 1 . . . . . . . . 4953 1 449 . 1 1 56 56 ASN CA C 13 51.627 0.02 . 1 . . . . . . . . 4953 1 450 . 1 1 56 56 ASN HA H 1 3.818 0.005 . 1 . . . . . . . . 4953 1 451 . 1 1 56 56 ASN CB C 13 34.538 0.02 . 1 . . . . . . . . 4953 1 452 . 1 1 56 56 ASN HB2 H 1 2.758 0.008 . 1 . . . . . . . . 4953 1 453 . 1 1 56 56 ASN HB3 H 1 2.687 0.005 . 1 . . . . . . . . 4953 1 454 . 1 1 56 56 ASN ND2 N 15 114.621 0.02 . 1 . . . . . . . . 4953 1 455 . 1 1 56 56 ASN HD21 H 1 7.615 0.021 . 1 . . . . . . . . 4953 1 456 . 1 1 56 56 ASN HD22 H 1 6.894 0.021 . 1 . . . . . . . . 4953 1 457 . 1 1 56 56 ASN C C 13 172.181 0.02 . 1 . . . . . . . . 4953 1 458 . 1 1 57 57 TYR N N 15 122.443 0.02 . 1 . . . . . . . . 4953 1 459 . 1 1 57 57 TYR H H 1 9.270 0.010 . 1 . . . . . . . . 4953 1 460 . 1 1 57 57 TYR CA C 13 55.898 0.02 . 1 . . . . . . . . 4953 1 461 . 1 1 57 57 TYR HA H 1 4.197 0.005 . 1 . . . . . . . . 4953 1 462 . 1 1 57 57 TYR CB C 13 38.144 0.02 . 1 . . . . . . . . 4953 1 463 . 1 1 57 57 TYR HB2 H 1 3.074 0.010 . 1 . . . . . . . . 4953 1 464 . 1 1 57 57 TYR HB3 H 1 2.555 0.013 . 1 . . . . . . . . 4953 1 465 . 1 1 57 57 TYR CD1 C 13 130.460 0.02 . 1 . . . . . . . . 4953 1 466 . 1 1 57 57 TYR HD1 H 1 6.807 0.008 . 1 . . . . . . . . 4953 1 467 . 1 1 57 57 TYR CE1 C 13 115.900 0.02 . 1 . . . . . . . . 4953 1 468 . 1 1 57 57 TYR HE1 H 1 6.580 0.009 . 1 . . . . . . . . 4953 1 469 . 1 1 57 57 TYR HD2 H 1 6.801 0.002 . 3 . . . . . . . . 4953 1 470 . 1 1 57 57 TYR C C 13 170.349 0.02 . 1 . . . . . . . . 4953 1 471 . 1 1 58 58 GLU N N 15 127.118 0.02 . 1 . . . . . . . . 4953 1 472 . 1 1 58 58 GLU H H 1 7.676 0.019 . 1 . . . . . . . . 4953 1 473 . 1 1 58 58 GLU CA C 13 52.472 0.02 . 1 . . . . . . . . 4953 1 474 . 1 1 58 58 GLU HA H 1 4.852 0.011 . 1 . . . . . . . . 4953 1 475 . 1 1 58 58 GLU CB C 13 27.936 0.02 . 1 . . . . . . . . 4953 1 476 . 1 1 58 58 GLU HB2 H 1 1.682 0.124 . 1 . . . . . . . . 4953 1 477 . 1 1 58 58 GLU HB3 H 1 1.549 0.005 . 1 . . . . . . . . 4953 1 478 . 1 1 58 58 GLU CG C 13 33.758 0.02 . 1 . . . . . . . . 4953 1 479 . 1 1 58 58 GLU HG2 H 1 1.980 0.028 . 1 . . . . . . . . 4953 1 480 . 1 1 58 58 GLU C C 13 171.316 0.02 . 1 . . . . . . . . 4953 1 481 . 1 1 59 59 LEU N N 15 128.202 0.02 . 1 . . . . . . . . 4953 1 482 . 1 1 59 59 LEU H H 1 9.180 0.015 . 1 . . . . . . . . 4953 1 483 . 1 1 59 59 LEU CA C 13 51.002 0.02 . 1 . . . . . . . . 4953 1 484 . 1 1 59 59 LEU HA H 1 4.556 0.005 . 1 . . . . . . . . 4953 1 485 . 1 1 59 59 LEU CB C 13 43.395 0.02 . 1 . . . . . . . . 4953 1 486 . 1 1 59 59 LEU HB2 H 1 1.707 0.006 . 1 . . . . . . . . 4953 1 487 . 1 1 59 59 LEU CG C 13 24.882 0.02 . 1 . . . . . . . . 4953 1 488 . 1 1 59 59 LEU HG H 1 1.172 0.004 . 1 . . . . . . . . 4953 1 489 . 1 1 59 59 LEU HD11 H 1 0.619 0.002 . 2 . . . . . . . . 4953 1 490 . 1 1 59 59 LEU HD12 H 1 0.619 0.002 . 2 . . . . . . . . 4953 1 491 . 1 1 59 59 LEU HD13 H 1 0.619 0.002 . 2 . . . . . . . . 4953 1 492 . 1 1 59 59 LEU HD21 H 1 0.582 0.002 . 2 . . . . . . . . 4953 1 493 . 1 1 59 59 LEU HD22 H 1 0.582 0.002 . 2 . . . . . . . . 4953 1 494 . 1 1 59 59 LEU HD23 H 1 0.582 0.002 . 2 . . . . . . . . 4953 1 495 . 1 1 59 59 LEU CD1 C 13 23.900 0.02 . 1 . . . . . . . . 4953 1 496 . 1 1 59 59 LEU CD2 C 13 23.926 1.000 . 1 . . . . . . . . 4953 1 497 . 1 1 59 59 LEU C C 13 170.874 0.02 . 1 . . . . . . . . 4953 1 498 . 1 1 60 60 THR N N 15 122.714 0.02 . 1 . . . . . . . . 4953 1 499 . 1 1 60 60 THR H H 1 8.892 0.001 . 1 . . . . . . . . 4953 1 500 . 1 1 60 60 THR CA C 13 59.995 0.045 . 1 . . . . . . . . 4953 1 501 . 1 1 60 60 THR HA H 1 4.592 0.015 . 1 . . . . . . . . 4953 1 502 . 1 1 60 60 THR CB C 13 65.340 0.02 . 1 . . . . . . . . 4953 1 503 . 1 1 60 60 THR HB H 1 3.898 0.004 . 1 . . . . . . . . 4953 1 504 . 1 1 60 60 THR CG2 C 13 18.195 0.02 . 1 . . . . . . . . 4953 1 505 . 1 1 60 60 THR HG21 H 1 0.868 0.010 . 1 . . . . . . . . 4953 1 506 . 1 1 60 60 THR HG22 H 1 0.868 0.010 . 1 . . . . . . . . 4953 1 507 . 1 1 60 60 THR HG23 H 1 0.868 0.010 . 1 . . . . . . . . 4953 1 508 . 1 1 60 60 THR C C 13 171.202 0.02 . 1 . . . . . . . . 4953 1 509 . 1 1 61 61 ILE N N 15 132.099 0.02 . 1 . . . . . . . . 4953 1 510 . 1 1 61 61 ILE H H 1 9.365 0.012 . 1 . . . . . . . . 4953 1 511 . 1 1 61 61 ILE CA C 13 57.820 0.02 . 1 . . . . . . . . 4953 1 512 . 1 1 61 61 ILE HA H 1 3.614 0.010 . 1 . . . . . . . . 4953 1 513 . 1 1 61 61 ILE CB C 13 31.522 0.02 . 1 . . . . . . . . 4953 1 514 . 1 1 61 61 ILE HB H 1 2.423 0.002 . 1 . . . . . . . . 4953 1 515 . 1 1 61 61 ILE CG2 C 13 14.624 0.02 . 1 . . . . . . . . 4953 1 516 . 1 1 61 61 ILE HG21 H 1 0.771 0.015 . 1 . . . . . . . . 4953 1 517 . 1 1 61 61 ILE HG22 H 1 0.771 0.015 . 1 . . . . . . . . 4953 1 518 . 1 1 61 61 ILE HG23 H 1 0.771 0.015 . 1 . . . . . . . . 4953 1 519 . 1 1 61 61 ILE CG1 C 13 23.352 0.02 . 1 . . . . . . . . 4953 1 520 . 1 1 61 61 ILE HG12 H 1 1.802 0.007 . 1 . . . . . . . . 4953 1 521 . 1 1 61 61 ILE HG13 H 1 1.831 0.002 . 2 . . . . . . . . 4953 1 522 . 1 1 61 61 ILE HD11 H 1 0.655 0.002 . 1 . . . . . . . . 4953 1 523 . 1 1 61 61 ILE HD12 H 1 0.655 0.002 . 1 . . . . . . . . 4953 1 524 . 1 1 61 61 ILE HD13 H 1 0.655 0.002 . 1 . . . . . . . . 4953 1 525 . 1 1 61 61 ILE CD1 C 13 6.438 0.02 . 1 . . . . . . . . 4953 1 526 . 1 1 61 61 ILE C C 13 172.282 0.02 . 1 . . . . . . . . 4953 1 527 . 1 1 62 62 GLY N N 15 120.342 0.02 . 1 . . . . . . . . 4953 1 528 . 1 1 62 62 GLY H H 1 9.678 0.016 . 1 . . . . . . . . 4953 1 529 . 1 1 62 62 GLY CA C 13 42.653 0.02 . 1 . . . . . . . . 4953 1 530 . 1 1 62 62 GLY HA2 H 1 3.747 0.405 . 1 . . . . . . . . 4953 1 531 . 1 1 62 62 GLY HA3 H 1 4.574 0.031 . 1 . . . . . . . . 4953 1 532 . 1 1 62 62 GLY C C 13 173.992 0.02 . 1 . . . . . . . . 4953 1 533 . 1 1 63 63 SER N N 15 115.463 0.02 . 1 . . . . . . . . 4953 1 534 . 1 1 63 63 SER H H 1 7.897 0.014 . 1 . . . . . . . . 4953 1 535 . 1 1 63 63 SER CA C 13 56.990 0.02 . 1 . . . . . . . . 4953 1 536 . 1 1 63 63 SER HA H 1 4.184 0.005 . 1 . . . . . . . . 4953 1 537 . 1 1 63 63 SER CB C 13 62.288 0.02 . 1 . . . . . . . . 4953 1 538 . 1 1 63 63 SER HB2 H 1 3.841 0.209 . 1 . . . . . . . . 4953 1 539 . 1 1 63 63 SER HB3 H 1 3.843 0.015 . 1 . . . . . . . . 4953 1 540 . 1 1 63 63 SER C C 13 171.225 0.02 . 1 . . . . . . . . 4953 1 541 . 1 1 64 64 ASN N N 15 123.628 0.02 . 1 . . . . . . . . 4953 1 542 . 1 1 64 64 ASN H H 1 10.807 0.020 . 1 . . . . . . . . 4953 1 543 . 1 1 64 64 ASN CA C 13 51.743 0.02 . 1 . . . . . . . . 4953 1 544 . 1 1 64 64 ASN HA H 1 4.591 0.005 . 1 . . . . . . . . 4953 1 545 . 1 1 64 64 ASN CB C 13 34.304 0.02 . 1 . . . . . . . . 4953 1 546 . 1 1 64 64 ASN HB2 H 1 2.978 0.004 . 1 . . . . . . . . 4953 1 547 . 1 1 64 64 ASN HB3 H 1 2.869 0.003 . 1 . . . . . . . . 4953 1 548 . 1 1 64 64 ASN ND2 N 15 114.862 0.02 . 1 . . . . . . . . 4953 1 549 . 1 1 64 64 ASN HD21 H 1 7.560 0.019 . 1 . . . . . . . . 4953 1 550 . 1 1 64 64 ASN HD22 H 1 6.864 0.014 . 1 . . . . . . . . 4953 1 551 . 1 1 64 64 ASN C C 13 172.572 0.02 . 1 . . . . . . . . 4953 1 552 . 1 1 65 65 SER N N 15 113.126 0.02 . 1 . . . . . . . . 4953 1 553 . 1 1 65 65 SER H H 1 8.452 0.016 . 1 . . . . . . . . 4953 1 554 . 1 1 65 65 SER CA C 13 55.867 0.02 . 1 . . . . . . . . 4953 1 555 . 1 1 65 65 SER HA H 1 4.406 0.027 . 1 . . . . . . . . 4953 1 556 . 1 1 65 65 SER CB C 13 61.380 0.02 . 1 . . . . . . . . 4953 1 557 . 1 1 65 65 SER HB2 H 1 3.774 0.003 . 1 . . . . . . . . 4953 1 558 . 1 1 65 65 SER C C 13 172.600 0.02 . 1 . . . . . . . . 4953 1 559 . 1 1 66 66 PHE N N 15 122.951 0.02 . 1 . . . . . . . . 4953 1 560 . 1 1 66 66 PHE H H 1 8.144 0.019 . 1 . . . . . . . . 4953 1 561 . 1 1 66 66 PHE CA C 13 52.984 0.02 . 1 . . . . . . . . 4953 1 562 . 1 1 66 66 PHE HA H 1 4.864 0.008 . 1 . . . . . . . . 4953 1 563 . 1 1 66 66 PHE CB C 13 38.427 0.014 . 1 . . . . . . . . 4953 1 564 . 1 1 66 66 PHE HB2 H 1 2.883 0.004 . 1 . . . . . . . . 4953 1 565 . 1 1 66 66 PHE HB3 H 1 2.587 0.009 . 1 . . . . . . . . 4953 1 566 . 1 1 66 66 PHE CD1 C 13 127.300 0.02 . 1 . . . . . . . . 4953 1 567 . 1 1 66 66 PHE HD1 H 1 6.052 0.005 . 1 . . . . . . . . 4953 1 568 . 1 1 66 66 PHE CE1 C 13 128.520 0.02 . 1 . . . . . . . . 4953 1 569 . 1 1 66 66 PHE HE1 H 1 6.134 0.001 . 1 . . . . . . . . 4953 1 570 . 1 1 66 66 PHE CZ C 13 126.820 0.02 . 1 . . . . . . . . 4953 1 571 . 1 1 66 66 PHE HZ H 1 6.156 0.003 . 1 . . . . . . . . 4953 1 572 . 1 1 66 66 PHE C C 13 171.423 0.02 . 1 . . . . . . . . 4953 1 573 . 1 1 67 67 ILE N N 15 114.862 0.02 . 1 . . . . . . . . 4953 1 574 . 1 1 67 67 ILE H H 1 6.760 0.013 . 1 . . . . . . . . 4953 1 575 . 1 1 67 67 ILE CA C 13 58.961 0.02 . 1 . . . . . . . . 4953 1 576 . 1 1 67 67 ILE HA H 1 4.053 0.005 . 1 . . . . . . . . 4953 1 577 . 1 1 67 67 ILE CB C 13 37.432 0.02 . 1 . . . . . . . . 4953 1 578 . 1 1 67 67 ILE HB H 1 1.690 0.009 . 1 . . . . . . . . 4953 1 579 . 1 1 67 67 ILE HG21 H 1 0.823 0.002 . 1 . . . . . . . . 4953 1 580 . 1 1 67 67 ILE HG22 H 1 0.823 0.002 . 1 . . . . . . . . 4953 1 581 . 1 1 67 67 ILE HG23 H 1 0.823 0.002 . 1 . . . . . . . . 4953 1 582 . 1 1 67 67 ILE CG2 C 13 15.456 0.02 . 1 . . . . . . . . 4953 1 583 . 1 1 67 67 ILE CG1 C 13 22.842 0.02 . 1 . . . . . . . . 4953 1 584 . 1 1 67 67 ILE HG12 H 1 0.552 0.008 . 1 . . . . . . . . 4953 1 585 . 1 1 67 67 ILE HG13 H 1 1.028 0.005 . 1 . . . . . . . . 4953 1 586 . 1 1 67 67 ILE CD1 C 13 11.574 0.02 . 1 . . . . . . . . 4953 1 587 . 1 1 67 67 ILE HD11 H 1 0.306 0.010 . 1 . . . . . . . . 4953 1 588 . 1 1 67 67 ILE HD12 H 1 0.306 0.010 . 1 . . . . . . . . 4953 1 589 . 1 1 67 67 ILE HD13 H 1 0.306 0.010 . 1 . . . . . . . . 4953 1 590 . 1 1 68 68 LYS N N 15 126.508 0.02 . 1 . . . . . . . . 4953 1 591 . 1 1 68 68 LYS H H 1 8.804 0.002 . 1 . . . . . . . . 4953 1 592 . 1 1 68 68 LYS CA C 13 56.230 0.02 . 1 . . . . . . . . 4953 1 593 . 1 1 68 68 LYS HA H 1 3.997 0.012 . 1 . . . . . . . . 4953 1 594 . 1 1 68 68 LYS CB C 13 29.323 0.02 . 1 . . . . . . . . 4953 1 595 . 1 1 68 68 LYS HB2 H 1 1.811 0.005 . 1 . . . . . . . . 4953 1 596 . 1 1 68 68 LYS HB3 H 1 1.714 0.002 . 1 . . . . . . . . 4953 1 597 . 1 1 68 68 LYS CG C 13 22.112 0.02 . 1 . . . . . . . . 4953 1 598 . 1 1 68 68 LYS HG2 H 1 1.320 0.012 . 1 . . . . . . . . 4953 1 599 . 1 1 68 68 LYS HG3 H 1 1.453 0.005 . 1 . . . . . . . . 4953 1 600 . 1 1 68 68 LYS CD C 13 27.104 0.02 . 1 . . . . . . . . 4953 1 601 . 1 1 68 68 LYS HD2 H 1 1.569 0.005 . 1 . . . . . . . . 4953 1 602 . 1 1 68 68 LYS C C 13 173.081 0.02 . 1 . . . . . . . . 4953 1 603 . 1 1 69 69 GLY N N 15 113.024 0.02 . 1 . . . . . . . . 4953 1 604 . 1 1 69 69 GLY H H 1 8.679 0.022 . 1 . . . . . . . . 4953 1 605 . 1 1 69 69 GLY CA C 13 42.175 0.02 . 1 . . . . . . . . 4953 1 606 . 1 1 69 69 GLY HA2 H 1 4.309 0.008 . 1 . . . . . . . . 4953 1 607 . 1 1 69 69 GLY HA3 H 1 3.499 0.007 . 1 . . . . . . . . 4953 1 608 . 1 1 69 69 GLY C C 13 173.528 0.02 . 1 . . . . . . . . 4953 1 609 . 1 1 70 70 PHE N N 15 123.357 0.02 . 1 . . . . . . . . 4953 1 610 . 1 1 70 70 PHE H H 1 8.097 0.010 . 1 . . . . . . . . 4953 1 611 . 1 1 70 70 PHE CA C 13 58.727 0.02 . 1 . . . . . . . . 4953 1 612 . 1 1 70 70 PHE HA H 1 3.899 0.010 . 1 . . . . . . . . 4953 1 613 . 1 1 70 70 PHE CB C 13 37.697 0.02 . 1 . . . . . . . . 4953 1 614 . 1 1 70 70 PHE HB2 H 1 3.246 0.009 . 1 . . . . . . . . 4953 1 615 . 1 1 70 70 PHE HB3 H 1 2.399 0.010 . 1 . . . . . . . . 4953 1 616 . 1 1 70 70 PHE CD1 C 13 128.270 0.02 . 1 . . . . . . . . 4953 1 617 . 1 1 70 70 PHE HD1 H 1 6.164 0.007 . 1 . . . . . . . . 4953 1 618 . 1 1 70 70 PHE CE1 C 13 127.800 0.02 . 1 . . . . . . . . 4953 1 619 . 1 1 70 70 PHE HE1 H 1 5.650 0.010 . 1 . . . . . . . . 4953 1 620 . 1 1 70 70 PHE CZ C 13 125.850 0.02 . 1 . . . . . . . . 4953 1 621 . 1 1 70 70 PHE HZ H 1 5.645 0.002 . 1 . . . . . . . . 4953 1 622 . 1 1 70 70 PHE C C 13 172.127 0.02 . 1 . . . . . . . . 4953 1 623 . 1 1 71 71 GLU N N 15 115.362 0.02 . 1 . . . . . . . . 4953 1 624 . 1 1 71 71 GLU H H 1 8.937 0.015 . 1 . . . . . . . . 4953 1 625 . 1 1 71 71 GLU CA C 13 57.610 0.02 . 1 . . . . . . . . 4953 1 626 . 1 1 71 71 GLU HA H 1 3.605 0.008 . 1 . . . . . . . . 4953 1 627 . 1 1 71 71 GLU CB C 13 27.623 0.02 . 1 . . . . . . . . 4953 1 628 . 1 1 71 71 GLU HB2 H 1 2.131 0.009 . 1 . . . . . . . . 4953 1 629 . 1 1 71 71 GLU HB3 H 1 2.283 0.046 . 1 . . . . . . . . 4953 1 630 . 1 1 71 71 GLU CG C 13 36.533 0.02 . 1 . . . . . . . . 4953 1 631 . 1 1 71 71 GLU HG2 H 1 2.276 0.002 . 1 . . . . . . . . 4953 1 632 . 1 1 71 71 GLU HG3 H 1 2.346 0.006 . 1 . . . . . . . . 4953 1 633 . 1 1 71 71 GLU C C 13 172.791 0.02 . 1 . . . . . . . . 4953 1 634 . 1 1 72 72 THR N N 15 107.603 0.02 . 1 . . . . . . . . 4953 1 635 . 1 1 72 72 THR H H 1 7.716 0.017 . 1 . . . . . . . . 4953 1 636 . 1 1 72 72 THR CA C 13 62.281 0.02 . 1 . . . . . . . . 4953 1 637 . 1 1 72 72 THR HA H 1 3.800 0.009 . 1 . . . . . . . . 4953 1 638 . 1 1 72 72 THR CB C 13 65.376 0.02 . 1 . . . . . . . . 4953 1 639 . 1 1 72 72 THR HB H 1 3.992 0.009 . 1 . . . . . . . . 4953 1 640 . 1 1 72 72 THR CG2 C 13 19.894 0.02 . 1 . . . . . . . . 4953 1 641 . 1 1 72 72 THR HG21 H 1 1.196 0.003 . 1 . . . . . . . . 4953 1 642 . 1 1 72 72 THR HG22 H 1 1.196 0.003 . 1 . . . . . . . . 4953 1 643 . 1 1 72 72 THR HG23 H 1 1.196 0.003 . 1 . . . . . . . . 4953 1 644 . 1 1 72 72 THR C C 13 175.666 0.02 . 1 . . . . . . . . 4953 1 645 . 1 1 73 73 GLY N N 15 108.890 0.02 . 1 . . . . . . . . 4953 1 646 . 1 1 73 73 GLY H H 1 7.265 0.011 . 1 . . . . . . . . 4953 1 647 . 1 1 73 73 GLY CA C 13 43.467 0.02 . 1 . . . . . . . . 4953 1 648 . 1 1 73 73 GLY HA2 H 1 3.864 0.010 . 1 . . . . . . . . 4953 1 649 . 1 1 73 73 GLY HA3 H 1 3.473 0.005 . 1 . . . . . . . . 4953 1 650 . 1 1 73 73 GLY C C 13 174.113 0.02 . 1 . . . . . . . . 4953 1 651 . 1 1 74 74 LEU N N 15 117.394 0.02 . 1 . . . . . . . . 4953 1 652 . 1 1 74 74 LEU H H 1 7.176 0.012 . 1 . . . . . . . . 4953 1 653 . 1 1 74 74 LEU CA C 13 51.974 0.02 . 1 . . . . . . . . 4953 1 654 . 1 1 74 74 LEU HA H 1 4.150 0.004 . 1 . . . . . . . . 4953 1 655 . 1 1 74 74 LEU CB C 13 39.095 0.02 . 1 . . . . . . . . 4953 1 656 . 1 1 74 74 LEU HB2 H 1 1.453 0.012 . 1 . . . . . . . . 4953 1 657 . 1 1 74 74 LEU HB3 H 1 1.453 0.098 . 1 . . . . . . . . 4953 1 658 . 1 1 74 74 LEU CG C 13 23.686 0.02 . 1 . . . . . . . . 4953 1 659 . 1 1 74 74 LEU HG H 1 0.500 0.004 . 1 . . . . . . . . 4953 1 660 . 1 1 74 74 LEU HD11 H 1 0.381 0.002 . 2 . . . . . . . . 4953 1 661 . 1 1 74 74 LEU HD12 H 1 0.381 0.002 . 2 . . . . . . . . 4953 1 662 . 1 1 74 74 LEU HD13 H 1 0.381 0.002 . 2 . . . . . . . . 4953 1 663 . 1 1 74 74 LEU CD1 C 13 20.752 0.02 . 1 . . . . . . . . 4953 1 664 . 1 1 74 74 LEU HD21 H 1 0.378 0.016 . 1 . . . . . . . . 4953 1 665 . 1 1 74 74 LEU HD22 H 1 0.378 0.016 . 1 . . . . . . . . 4953 1 666 . 1 1 74 74 LEU HD23 H 1 0.378 0.016 . 1 . . . . . . . . 4953 1 667 . 1 1 74 74 LEU C C 13 170.132 0.02 . 1 . . . . . . . . 4953 1 668 . 1 1 75 75 ILE N N 15 116.954 0.02 . 1 . . . . . . . . 4953 1 669 . 1 1 75 75 ILE H H 1 6.674 0.019 . 1 . . . . . . . . 4953 1 670 . 1 1 75 75 ILE CA C 13 61.235 0.02 . 1 . . . . . . . . 4953 1 671 . 1 1 75 75 ILE HA H 1 3.090 0.008 . 1 . . . . . . . . 4953 1 672 . 1 1 75 75 ILE CB C 13 34.335 0.02 . 1 . . . . . . . . 4953 1 673 . 1 1 75 75 ILE HB H 1 1.741 0.026 . 1 . . . . . . . . 4953 1 674 . 1 1 75 75 ILE HG21 H 1 0.945 0.002 . 1 . . . . . . . . 4953 1 675 . 1 1 75 75 ILE HG22 H 1 0.945 0.002 . 1 . . . . . . . . 4953 1 676 . 1 1 75 75 ILE HG23 H 1 0.945 0.002 . 1 . . . . . . . . 4953 1 677 . 1 1 75 75 ILE CG2 C 13 14.711 0.008 . 1 . . . . . . . . 4953 1 678 . 1 1 75 75 ILE CG1 C 13 27.061 0.02 . 1 . . . . . . . . 4953 1 679 . 1 1 75 75 ILE HG12 H 1 0.931 0.008 . 1 . . . . . . . . 4953 1 680 . 1 1 75 75 ILE CD1 C 13 9.790 0.02 . 1 . . . . . . . . 4953 1 681 . 1 1 75 75 ILE HD11 H 1 0.745 0.007 . 1 . . . . . . . . 4953 1 682 . 1 1 75 75 ILE HD12 H 1 0.745 0.007 . 1 . . . . . . . . 4953 1 683 . 1 1 75 75 ILE HD13 H 1 0.745 0.007 . 1 . . . . . . . . 4953 1 684 . 1 1 75 75 ILE C C 13 173.352 0.02 . 1 . . . . . . . . 4953 1 685 . 1 1 76 76 ALA N N 15 122.510 0.02 . 1 . . . . . . . . 4953 1 686 . 1 1 76 76 ALA H H 1 9.089 0.019 . 1 . . . . . . . . 4953 1 687 . 1 1 76 76 ALA CA C 13 51.627 0.02 . 1 . . . . . . . . 4953 1 688 . 1 1 76 76 ALA HA H 1 3.779 0.011 . 1 . . . . . . . . 4953 1 689 . 1 1 76 76 ALA CB C 13 14.624 0.02 . 1 . . . . . . . . 4953 1 690 . 1 1 76 76 ALA HB1 H 1 1.568 0.002 . 1 . . . . . . . . 4953 1 691 . 1 1 76 76 ALA HB2 H 1 1.568 0.002 . 1 . . . . . . . . 4953 1 692 . 1 1 76 76 ALA HB3 H 1 1.568 0.002 . 1 . . . . . . . . 4953 1 693 . 1 1 76 76 ALA C C 13 173.948 0.02 . 1 . . . . . . . . 4953 1 694 . 1 1 77 77 MET N N 15 118.513 0.02 . 1 . . . . . . . . 4953 1 695 . 1 1 77 77 MET H H 1 7.846 0.011 . 1 . . . . . . . . 4953 1 696 . 1 1 77 77 MET CA C 13 54.847 0.02 . 1 . . . . . . . . 4953 1 697 . 1 1 77 77 MET HA H 1 4.178 0.004 . 1 . . . . . . . . 4953 1 698 . 1 1 77 77 MET CB C 13 27.104 0.02 . 1 . . . . . . . . 4953 1 699 . 1 1 77 77 MET HB2 H 1 1.893 0.007 . 1 . . . . . . . . 4953 1 700 . 1 1 77 77 MET HB3 H 1 1.966 0.011 . 1 . . . . . . . . 4953 1 701 . 1 1 77 77 MET CG C 13 32.471 1.013 . 1 . . . . . . . . 4953 1 702 . 1 1 77 77 MET HG2 H 1 2.175 0.009 . 1 . . . . . . . . 4953 1 703 . 1 1 77 77 MET CE C 13 22.504 0.02 . 1 . . . . . . . . 4953 1 704 . 1 1 77 77 MET HE1 H 1 1.298 0.002 . 1 . . . . . . . . 4953 1 705 . 1 1 77 77 MET HE2 H 1 1.298 0.002 . 1 . . . . . . . . 4953 1 706 . 1 1 77 77 MET HE3 H 1 1.298 0.002 . 1 . . . . . . . . 4953 1 707 . 1 1 77 77 MET C C 13 173.148 0.02 . 1 . . . . . . . . 4953 1 708 . 1 1 78 78 LYS N N 15 116.954 0.02 . 1 . . . . . . . . 4953 1 709 . 1 1 78 78 LYS H H 1 7.729 0.017 . 1 . . . . . . . . 4953 1 710 . 1 1 78 78 LYS CA C 13 51.476 0.02 . 1 . . . . . . . . 4953 1 711 . 1 1 78 78 LYS HA H 1 4.732 0.005 . 1 . . . . . . . . 4953 1 712 . 1 1 78 78 LYS CB C 13 32.799 0.02 . 1 . . . . . . . . 4953 1 713 . 1 1 78 78 LYS HB2 H 1 1.833 0.002 . 1 . . . . . . . . 4953 1 714 . 1 1 78 78 LYS HB3 H 1 1.479 0.002 . 1 . . . . . . . . 4953 1 715 . 1 1 78 78 LYS CG C 13 22.667 0.02 . 1 . . . . . . . . 4953 1 716 . 1 1 78 78 LYS HG2 H 1 1.390 0.010 . 1 . . . . . . . . 4953 1 717 . 1 1 78 78 LYS CD C 13 27.190 0.02 . 1 . . . . . . . . 4953 1 718 . 1 1 78 78 LYS CE C 13 39.584 0.02 . 1 . . . . . . . . 4953 1 719 . 1 1 78 78 LYS HE2 H 1 2.891 0.014 . 1 . . . . . . . . 4953 1 720 . 1 1 78 78 LYS C C 13 171.312 0.02 . 1 . . . . . . . . 4953 1 721 . 1 1 79 79 VAL N N 15 120.003 0.02 . 1 . . . . . . . . 4953 1 722 . 1 1 79 79 VAL H H 1 8.814 0.018 . 1 . . . . . . . . 4953 1 723 . 1 1 79 79 VAL CA C 13 63.306 0.02 . 1 . . . . . . . . 4953 1 724 . 1 1 79 79 VAL HA H 1 3.199 0.007 . 1 . . . . . . . . 4953 1 725 . 1 1 79 79 VAL CB C 13 28.768 0.02 . 1 . . . . . . . . 4953 1 726 . 1 1 79 79 VAL HB H 1 1.797 0.009 . 1 . . . . . . . . 4953 1 727 . 1 1 79 79 VAL CG1 C 13 19.062 0.02 . 1 . . . . . . . . 4953 1 728 . 1 1 79 79 VAL HG11 H 1 0.842 0.001 . 1 . . . . . . . . 4953 1 729 . 1 1 79 79 VAL HG12 H 1 0.842 0.001 . 1 . . . . . . . . 4953 1 730 . 1 1 79 79 VAL HG13 H 1 0.842 0.001 . 1 . . . . . . . . 4953 1 731 . 1 1 79 79 VAL CG2 C 13 20.431 0.020 . 1 . . . . . . . . 4953 1 732 . 1 1 79 79 VAL HG21 H 1 0.866 0.002 . 1 . . . . . . . . 4953 1 733 . 1 1 79 79 VAL HG22 H 1 0.866 0.002 . 1 . . . . . . . . 4953 1 734 . 1 1 79 79 VAL HG23 H 1 0.866 0.002 . 1 . . . . . . . . 4953 1 735 . 1 1 79 79 VAL C C 13 173.532 0.02 . 1 . . . . . . . . 4953 1 736 . 1 1 80 80 ASN N N 15 117.767 0.02 . 1 . . . . . . . . 4953 1 737 . 1 1 80 80 ASN H H 1 9.298 0.111 . 1 . . . . . . . . 4953 1 738 . 1 1 80 80 ASN CA C 13 53.008 0.02 . 1 . . . . . . . . 4953 1 739 . 1 1 80 80 ASN HA H 1 4.193 0.009 . 1 . . . . . . . . 4953 1 740 . 1 1 80 80 ASN CB C 13 34.460 0.02 . 1 . . . . . . . . 4953 1 741 . 1 1 80 80 ASN HB2 H 1 2.926 0.012 . 1 . . . . . . . . 4953 1 742 . 1 1 80 80 ASN HB3 H 1 3.286 0.010 . 1 . . . . . . . . 4953 1 743 . 1 1 80 80 ASN ND2 N 15 113.658 0.02 . 1 . . . . . . . . 4953 1 744 . 1 1 80 80 ASN HD21 H 1 7.606 0.019 . 1 . . . . . . . . 4953 1 745 . 1 1 80 80 ASN HD22 H 1 6.933 0.017 . 1 . . . . . . . . 4953 1 746 . 1 1 80 80 ASN C C 13 174.028 0.02 . 1 . . . . . . . . 4953 1 747 . 1 1 81 81 GLN N N 15 120.493 0.02 . 1 . . . . . . . . 4953 1 748 . 1 1 81 81 GLN H H 1 8.205 0.009 . 1 . . . . . . . . 4953 1 749 . 1 1 81 81 GLN CA C 13 54.083 0.02 . 1 . . . . . . . . 4953 1 750 . 1 1 81 81 GLN HA H 1 4.279 0.008 . 1 . . . . . . . . 4953 1 751 . 1 1 81 81 GLN CB C 13 27.536 0.067 . 1 . . . . . . . . 4953 1 752 . 1 1 81 81 GLN HB2 H 1 2.273 0.006 . 1 . . . . . . . . 4953 1 753 . 1 1 81 81 GLN HB3 H 1 2.075 0.007 . 1 . . . . . . . . 4953 1 754 . 1 1 81 81 GLN HG2 H 1 2.475 0.010 . 1 . . . . . . . . 4953 1 755 . 1 1 81 81 GLN HG3 H 1 2.277 0.007 . 1 . . . . . . . . 4953 1 756 . 1 1 81 81 GLN NE2 N 15 111.249 0.02 . 1 . . . . . . . . 4953 1 757 . 1 1 81 81 GLN HE21 H 1 7.763 0.015 . 1 . . . . . . . . 4953 1 758 . 1 1 81 81 GLN HE22 H 1 7.003 0.013 . 1 . . . . . . . . 4953 1 759 . 1 1 81 81 GLN C C 13 171.707 0.02 . 1 . . . . . . . . 4953 1 760 . 1 1 82 82 LYS N N 15 120.511 0.02 . 1 . . . . . . . . 4953 1 761 . 1 1 82 82 LYS H H 1 8.087 0.020 . 1 . . . . . . . . 4953 1 762 . 1 1 82 82 LYS CA C 13 51.433 0.02 . 1 . . . . . . . . 4953 1 763 . 1 1 82 82 LYS HA H 1 5.506 0.014 . 1 . . . . . . . . 4953 1 764 . 1 1 82 82 LYS CB C 13 32.920 0.006 . 1 . . . . . . . . 4953 1 765 . 1 1 82 82 LYS HB2 H 1 1.640 0.084 . 1 . . . . . . . . 4953 1 766 . 1 1 82 82 LYS HB3 H 1 1.751 0.002 . 1 . . . . . . . . 4953 1 767 . 1 1 82 82 LYS CG C 13 22.495 0.02 . 1 . . . . . . . . 4953 1 768 . 1 1 82 82 LYS HG2 H 1 1.250 0.010 . 1 . . . . . . . . 4953 1 769 . 1 1 82 82 LYS HD2 H 1 1.571 0.002 . 1 . . . . . . . . 4953 1 770 . 1 1 82 82 LYS HE2 H 1 2.798 0.007 . 1 . . . . . . . . 4953 1 771 . 1 1 83 83 LYS N N 15 125.424 0.02 . 1 . . . . . . . . 4953 1 772 . 1 1 83 83 LYS H H 1 9.115 0.021 . 1 . . . . . . . . 4953 1 773 . 1 1 83 83 LYS CA C 13 52.618 0.02 . 1 . . . . . . . . 4953 1 774 . 1 1 83 83 LYS HA H 1 4.552 0.007 . 1 . . . . . . . . 4953 1 775 . 1 1 83 83 LYS CB C 13 35.539 0.02 . 1 . . . . . . . . 4953 1 776 . 1 1 83 83 LYS HB2 H 1 1.521 0.002 . 1 . . . . . . . . 4953 1 777 . 1 1 83 83 LYS HB3 H 1 1.528 0.002 . 1 . . . . . . . . 4953 1 778 . 1 1 83 83 LYS CG C 13 23.169 0.02 . 1 . . . . . . . . 4953 1 779 . 1 1 83 83 LYS HG2 H 1 1.287 0.006 . 1 . . . . . . . . 4953 1 780 . 1 1 83 83 LYS CD C 13 26.827 0.02 . 1 . . . . . . . . 4953 1 781 . 1 1 83 83 LYS HD2 H 1 1.517 0.231 . 1 . . . . . . . . 4953 1 782 . 1 1 83 83 LYS CE C 13 39.584 0.02 . 1 . . . . . . . . 4953 1 783 . 1 1 83 83 LYS HE2 H 1 2.912 0.028 . 1 . . . . . . . . 4953 1 784 . 1 1 83 83 LYS HE3 H 1 2.870 0.002 . 1 . . . . . . . . 4953 1 785 . 1 1 83 83 LYS C C 13 173.146 0.02 . 1 . . . . . . . . 4953 1 786 . 1 1 84 84 THR N N 15 120.037 0.02 . 1 . . . . . . . . 4953 1 787 . 1 1 84 84 THR H H 1 8.380 0.008 . 1 . . . . . . . . 4953 1 788 . 1 1 84 84 THR CA C 13 58.571 0.02 . 1 . . . . . . . . 4953 1 789 . 1 1 84 84 THR HA H 1 5.346 0.007 . 1 . . . . . . . . 4953 1 790 . 1 1 84 84 THR CB C 13 67.149 0.02 . 1 . . . . . . . . 4953 1 791 . 1 1 84 84 THR HB H 1 3.836 0.007 . 1 . . . . . . . . 4953 1 792 . 1 1 84 84 THR CG2 C 13 19.257 0.02 . 1 . . . . . . . . 4953 1 793 . 1 1 84 84 THR HG21 H 1 1.032 0.014 . 1 . . . . . . . . 4953 1 794 . 1 1 84 84 THR HG22 H 1 1.032 0.014 . 1 . . . . . . . . 4953 1 795 . 1 1 84 84 THR HG23 H 1 1.032 0.014 . 1 . . . . . . . . 4953 1 796 . 1 1 84 84 THR C C 13 170.893 0.02 . 1 . . . . . . . . 4953 1 797 . 1 1 85 85 LEU N N 15 126.508 0.02 . 1 . . . . . . . . 4953 1 798 . 1 1 85 85 LEU H H 1 9.345 0.010 . 1 . . . . . . . . 4953 1 799 . 1 1 85 85 LEU CA C 13 50.647 0.02 . 1 . . . . . . . . 4953 1 800 . 1 1 85 85 LEU HA H 1 4.606 0.009 . 1 . . . . . . . . 4953 1 801 . 1 1 85 85 LEU CB C 13 42.912 0.02 . 1 . . . . . . . . 4953 1 802 . 1 1 85 85 LEU HB2 H 1 1.583 0.008 . 1 . . . . . . . . 4953 1 803 . 1 1 85 85 LEU CG C 13 24.473 0.02 . 1 . . . . . . . . 4953 1 804 . 1 1 85 85 LEU HG H 1 1.259 0.010 . 1 . . . . . . . . 4953 1 805 . 1 1 85 85 LEU CD1 C 13 21.280 0.02 . 1 . . . . . . . . 4953 1 806 . 1 1 85 85 LEU HD11 H 1 0.606 0.008 . 1 . . . . . . . . 4953 1 807 . 1 1 85 85 LEU HD12 H 1 0.606 0.008 . 1 . . . . . . . . 4953 1 808 . 1 1 85 85 LEU HD13 H 1 0.606 0.008 . 1 . . . . . . . . 4953 1 809 . 1 1 85 85 LEU CD2 C 13 23.776 0.02 . 1 . . . . . . . . 4953 1 810 . 1 1 85 85 LEU HD21 H 1 0.282 0.004 . 1 . . . . . . . . 4953 1 811 . 1 1 85 85 LEU HD22 H 1 0.282 0.004 . 1 . . . . . . . . 4953 1 812 . 1 1 85 85 LEU HD23 H 1 0.282 0.004 . 1 . . . . . . . . 4953 1 813 . 1 1 85 85 LEU C C 13 171.020 0.02 . 1 . . . . . . . . 4953 1 814 . 1 1 86 86 ALA N N 15 127.728 0.02 . 1 . . . . . . . . 4953 1 815 . 1 1 86 86 ALA H H 1 8.485 0.016 . 1 . . . . . . . . 4953 1 816 . 1 1 86 86 ALA CA C 13 48.664 0.02 . 1 . . . . . . . . 4953 1 817 . 1 1 86 86 ALA HA H 1 4.965 0.002 . 1 . . . . . . . . 4953 1 818 . 1 1 86 86 ALA CB C 13 16.066 0.02 . 1 . . . . . . . . 4953 1 819 . 1 1 86 86 ALA HB1 H 1 1.256 0.007 . 1 . . . . . . . . 4953 1 820 . 1 1 86 86 ALA HB2 H 1 1.256 0.007 . 1 . . . . . . . . 4953 1 821 . 1 1 86 86 ALA HB3 H 1 1.256 0.007 . 1 . . . . . . . . 4953 1 822 . 1 1 86 86 ALA C C 13 171.182 0.02 . 1 . . . . . . . . 4953 1 823 . 1 1 87 87 LEU N N 15 124.035 0.02 . 1 . . . . . . . . 4953 1 824 . 1 1 87 87 LEU H H 1 8.608 0.012 . 1 . . . . . . . . 4953 1 825 . 1 1 87 87 LEU CA C 13 50.133 0.02 . 1 . . . . . . . . 4953 1 826 . 1 1 87 87 LEU HA H 1 4.840 0.007 . 1 . . . . . . . . 4953 1 827 . 1 1 87 87 LEU CB C 13 43.425 0.035 . 1 . . . . . . . . 4953 1 828 . 1 1 87 87 LEU HB2 H 1 1.609 0.027 . 1 . . . . . . . . 4953 1 829 . 1 1 87 87 LEU HB3 H 1 1.350 0.016 . 1 . . . . . . . . 4953 1 830 . 1 1 87 87 LEU CG C 13 19.894 0.02 . 1 . . . . . . . . 4953 1 831 . 1 1 87 87 LEU HG H 1 0.895 0.005 . 1 . . . . . . . . 4953 1 832 . 1 1 87 87 LEU CD1 C 13 11.851 0.02 . 1 . . . . . . . . 4953 1 833 . 1 1 87 87 LEU HD11 H 1 0.303 0.011 . 1 . . . . . . . . 4953 1 834 . 1 1 87 87 LEU HD12 H 1 0.303 0.011 . 1 . . . . . . . . 4953 1 835 . 1 1 87 87 LEU HD13 H 1 0.303 0.011 . 1 . . . . . . . . 4953 1 836 . 1 1 87 87 LEU CD2 C 13 21.608 4.599 . 1 . . . . . . . . 4953 1 837 . 1 1 87 87 LEU HD21 H 1 0.743 0.004 . 1 . . . . . . . . 4953 1 838 . 1 1 87 87 LEU HD22 H 1 0.743 0.004 . 1 . . . . . . . . 4953 1 839 . 1 1 87 87 LEU HD23 H 1 0.743 0.004 . 1 . . . . . . . . 4953 1 840 . 1 1 87 87 LEU C C 13 172.921 0.02 . 1 . . . . . . . . 4953 1 841 . 1 1 88 88 THR N N 15 113.735 0.02 . 1 . . . . . . . . 4953 1 842 . 1 1 88 88 THR H H 1 7.661 0.017 . 1 . . . . . . . . 4953 1 843 . 1 1 88 88 THR CA C 13 59.134 0.02 . 1 . . . . . . . . 4953 1 844 . 1 1 88 88 THR HA H 1 4.684 0.006 . 1 . . . . . . . . 4953 1 845 . 1 1 88 88 THR CB C 13 68.899 0.02 . 1 . . . . . . . . 4953 1 846 . 1 1 88 88 THR HB H 1 3.562 0.004 . 1 . . . . . . . . 4953 1 847 . 1 1 88 88 THR CG2 C 13 18.677 0.02 . 1 . . . . . . . . 4953 1 848 . 1 1 88 88 THR HG21 H 1 0.908 0.011 . 1 . . . . . . . . 4953 1 849 . 1 1 88 88 THR HG22 H 1 0.908 0.011 . 1 . . . . . . . . 4953 1 850 . 1 1 88 88 THR HG23 H 1 0.908 0.011 . 1 . . . . . . . . 4953 1 851 . 1 1 88 88 THR C C 13 172.700 0.02 . 1 . . . . . . . . 4953 1 852 . 1 1 89 89 PHE N N 15 125.865 0.02 . 1 . . . . . . . . 4953 1 853 . 1 1 89 89 PHE H H 1 8.659 0.026 . 1 . . . . . . . . 4953 1 854 . 1 1 89 89 PHE CA C 13 56.126 0.02 . 1 . . . . . . . . 4953 1 855 . 1 1 89 89 PHE HA H 1 4.096 0.011 . 1 . . . . . . . . 4953 1 856 . 1 1 89 89 PHE CB C 13 36.413 0.02 . 1 . . . . . . . . 4953 1 857 . 1 1 89 89 PHE HB2 H 1 3.253 0.007 . 1 . . . . . . . . 4953 1 858 . 1 1 89 89 PHE HB3 H 1 2.285 0.004 . 1 . . . . . . . . 4953 1 859 . 1 1 89 89 PHE CD1 C 13 129.500 0.02 . 1 . . . . . . . . 4953 1 860 . 1 1 89 89 PHE HD1 H 1 6.489 0.012 . 1 . . . . . . . . 4953 1 861 . 1 1 89 89 PHE CE1 C 13 128.030 0.02 . 1 . . . . . . . . 4953 1 862 . 1 1 89 89 PHE HE1 H 1 6.801 0.009 . 1 . . . . . . . . 4953 1 863 . 1 1 89 89 PHE CZ C 13 125.600 0.02 . 1 . . . . . . . . 4953 1 864 . 1 1 89 89 PHE HZ H 1 6.963 0.009 . 1 . . . . . . . . 4953 1 865 . 1 1 89 89 PHE C C 13 170.968 0.02 . 1 . . . . . . . . 4953 1 866 . 1 1 90 90 PRO CD C 13 48.181 0.02 . 1 . . . . . . . . 4953 1 867 . 1 1 90 90 PRO CA C 13 60.106 0.02 . 1 . . . . . . . . 4953 1 868 . 1 1 90 90 PRO HA H 1 4.612 0.010 . 1 . . . . . . . . 4953 1 869 . 1 1 90 90 PRO CB C 13 30.432 0.02 . 1 . . . . . . . . 4953 1 870 . 1 1 90 90 PRO HB2 H 1 2.417 0.250 . 1 . . . . . . . . 4953 1 871 . 1 1 90 90 PRO HB3 H 1 2.409 0.008 . 1 . . . . . . . . 4953 1 872 . 1 1 90 90 PRO CG C 13 25.163 0.02 . 1 . . . . . . . . 4953 1 873 . 1 1 90 90 PRO HG2 H 1 2.424 0.011 . 1 . . . . . . . . 4953 1 874 . 1 1 90 90 PRO HG3 H 1 2.254 0.006 . 1 . . . . . . . . 4953 1 875 . 1 1 90 90 PRO HD2 H 1 3.604 0.009 . 1 . . . . . . . . 4953 1 876 . 1 1 90 90 PRO HD3 H 1 3.854 0.017 . 1 . . . . . . . . 4953 1 877 . 1 1 91 91 SER N N 15 118.072 0.02 . 1 . . . . . . . . 4953 1 878 . 1 1 91 91 SER H H 1 9.109 0.016 . 1 . . . . . . . . 4953 1 879 . 1 1 91 91 SER CA C 13 59.325 0.02 . 1 . . . . . . . . 4953 1 880 . 1 1 91 91 SER HA H 1 4.226 0.022 . 1 . . . . . . . . 4953 1 881 . 1 1 91 91 SER CB C 13 60.147 0.02 . 1 . . . . . . . . 4953 1 882 . 1 1 91 91 SER HB2 H 1 3.837 0.073 . 1 . . . . . . . . 4953 1 883 . 1 1 91 91 SER HB3 H 1 3.827 0.008 . 1 . . . . . . . . 4953 1 884 . 1 1 91 91 SER C C 13 175.561 0.02 . 1 . . . . . . . . 4953 1 885 . 1 1 92 92 ASP N N 15 116.581 0.02 . 1 . . . . . . . . 4953 1 886 . 1 1 92 92 ASP H H 1 7.972 0.019 . 1 . . . . . . . . 4953 1 887 . 1 1 92 92 ASP CA C 13 48.839 0.02 . 1 . . . . . . . . 4953 1 888 . 1 1 92 92 ASP HA H 1 4.649 0.022 . 1 . . . . . . . . 4953 1 889 . 1 1 92 92 ASP CB C 13 36.894 0.02 . 1 . . . . . . . . 4953 1 890 . 1 1 92 92 ASP HB2 H 1 2.921 0.006 . 1 . . . . . . . . 4953 1 891 . 1 1 92 92 ASP HB3 H 1 2.392 0.009 . 1 . . . . . . . . 4953 1 892 . 1 1 92 92 ASP C C 13 174.037 0.02 . 1 . . . . . . . . 4953 1 893 . 1 1 93 93 TYR N N 15 119.732 0.02 . 1 . . . . . . . . 4953 1 894 . 1 1 93 93 TYR H H 1 7.288 0.015 . 1 . . . . . . . . 4953 1 895 . 1 1 93 93 TYR CA C 13 57.158 0.02 . 1 . . . . . . . . 4953 1 896 . 1 1 93 93 TYR HA H 1 4.353 0.011 . 1 . . . . . . . . 4953 1 897 . 1 1 93 93 TYR CB C 13 36.566 0.02 . 1 . . . . . . . . 4953 1 898 . 1 1 93 93 TYR HB2 H 1 2.391 0.002 . 1 . . . . . . . . 4953 1 899 . 1 1 93 93 TYR HB3 H 1 3.331 0.482 . 1 . . . . . . . . 4953 1 900 . 1 1 93 93 TYR CD1 C 13 129.500 0.02 . 1 . . . . . . . . 4953 1 901 . 1 1 93 93 TYR HD1 H 1 7.045 0.008 . 1 . . . . . . . . 4953 1 902 . 1 1 93 93 TYR CE1 C 13 117.350 0.02 . 1 . . . . . . . . 4953 1 903 . 1 1 93 93 TYR HE1 H 1 6.486 0.008 . 1 . . . . . . . . 4953 1 904 . 1 1 93 93 TYR C C 13 173.439 0.02 . 1 . . . . . . . . 4953 1 905 . 1 1 94 94 HIS N N 15 120.207 0.02 . 1 . . . . . . . . 4953 1 906 . 1 1 94 94 HIS H H 1 7.089 0.024 . 1 . . . . . . . . 4953 1 907 . 1 1 94 94 HIS CA C 13 56.091 0.02 . 1 . . . . . . . . 4953 1 908 . 1 1 94 94 HIS HA H 1 4.052 0.006 . 1 . . . . . . . . 4953 1 909 . 1 1 94 94 HIS CB C 13 26.444 0.02 . 1 . . . . . . . . 4953 1 910 . 1 1 94 94 HIS HB2 H 1 2.823 0.002 . 1 . . . . . . . . 4953 1 911 . 1 1 94 94 HIS HB3 H 1 3.014 0.013 . 1 . . . . . . . . 4953 1 912 . 1 1 94 94 HIS CD2 C 13 116.140 0.02 . 1 . . . . . . . . 4953 1 913 . 1 1 94 94 HIS HD2 H 1 6.499 0.009 . 1 . . . . . . . . 4953 1 914 . 1 1 94 94 HIS C C 13 172.576 0.02 . 1 . . . . . . . . 4953 1 915 . 1 1 95 95 VAL N N 15 120.071 0.02 . 1 . . . . . . . . 4953 1 916 . 1 1 95 95 VAL H H 1 5.387 0.013 . 1 . . . . . . . . 4953 1 917 . 1 1 95 95 VAL CA C 13 58.961 0.02 . 1 . . . . . . . . 4953 1 918 . 1 1 95 95 VAL HA H 1 3.931 0.020 . 1 . . . . . . . . 4953 1 919 . 1 1 95 95 VAL CB C 13 28.340 0.02 . 1 . . . . . . . . 4953 1 920 . 1 1 95 95 VAL HB H 1 1.694 0.005 . 1 . . . . . . . . 4953 1 921 . 1 1 95 95 VAL CG1 C 13 17.070 0.02 . 1 . . . . . . . . 4953 1 922 . 1 1 95 95 VAL HG11 H 1 0.563 0.371 . 1 . . . . . . . . 4953 1 923 . 1 1 95 95 VAL HG12 H 1 0.563 0.371 . 1 . . . . . . . . 4953 1 924 . 1 1 95 95 VAL HG13 H 1 0.563 0.371 . 1 . . . . . . . . 4953 1 925 . 1 1 95 95 VAL CG2 C 13 18.887 0.02 . 1 . . . . . . . . 4953 1 926 . 1 1 95 95 VAL HG21 H 1 0.560 0.010 . 1 . . . . . . . . 4953 1 927 . 1 1 95 95 VAL HG22 H 1 0.560 0.010 . 1 . . . . . . . . 4953 1 928 . 1 1 95 95 VAL HG23 H 1 0.560 0.010 . 1 . . . . . . . . 4953 1 929 . 1 1 95 95 VAL C C 13 171.949 0.02 . 1 . . . . . . . . 4953 1 930 . 1 1 96 96 LYS N N 15 129.558 0.02 . 1 . . . . . . . . 4953 1 931 . 1 1 96 96 LYS H H 1 8.496 0.014 . 1 . . . . . . . . 4953 1 932 . 1 1 96 96 LYS CA C 13 57.511 0.02 . 1 . . . . . . . . 4953 1 933 . 1 1 96 96 LYS HA H 1 3.655 0.003 . 1 . . . . . . . . 4953 1 934 . 1 1 96 96 LYS CB C 13 29.418 0.02 . 1 . . . . . . . . 4953 1 935 . 1 1 96 96 LYS HB2 H 1 1.718 0.059 . 1 . . . . . . . . 4953 1 936 . 1 1 96 96 LYS HB3 H 1 1.719 0.002 . 1 . . . . . . . . 4953 1 937 . 1 1 96 96 LYS CG C 13 21.971 0.02 . 1 . . . . . . . . 4953 1 938 . 1 1 96 96 LYS HG2 H 1 1.329 0.001 . 1 . . . . . . . . 4953 1 939 . 1 1 96 96 LYS CD C 13 26.309 0.02 . 1 . . . . . . . . 4953 1 940 . 1 1 96 96 LYS HD2 H 1 1.310 0.002 . 1 . . . . . . . . 4953 1 941 . 1 1 96 96 LYS CE C 13 39.519 0.02 . 1 . . . . . . . . 4953 1 942 . 1 1 96 96 LYS HE2 H 1 2.906 0.002 . 1 . . . . . . . . 4953 1 943 . 1 1 96 96 LYS HE3 H 1 2.906 0.002 . 1 . . . . . . . . 4953 1 944 . 1 1 96 96 LYS C C 13 173.038 0.02 . 1 . . . . . . . . 4953 1 945 . 1 1 97 97 GLU N N 15 115.226 0.02 . 1 . . . . . . . . 4953 1 946 . 1 1 97 97 GLU H H 1 9.238 0.016 . 1 . . . . . . . . 4953 1 947 . 1 1 97 97 GLU CA C 13 56.007 0.02 . 1 . . . . . . . . 4953 1 948 . 1 1 97 97 GLU HA H 1 4.008 0.005 . 1 . . . . . . . . 4953 1 949 . 1 1 97 97 GLU CB C 13 25.662 0.02 . 1 . . . . . . . . 4953 1 950 . 1 1 97 97 GLU HB2 H 1 1.893 0.004 . 1 . . . . . . . . 4953 1 951 . 1 1 97 97 GLU HB3 H 1 1.912 0.002 . 2 . . . . . . . . 4953 1 952 . 1 1 97 97 GLU CG C 13 33.622 0.02 . 1 . . . . . . . . 4953 1 953 . 1 1 97 97 GLU HG2 H 1 2.131 0.002 . 1 . . . . . . . . 4953 1 954 . 1 1 97 97 GLU HG3 H 1 2.131 0.002 . 1 . . . . . . . . 4953 1 955 . 1 1 97 97 GLU C C 13 175.972 0.02 . 1 . . . . . . . . 4953 1 956 . 1 1 98 98 LEU N N 15 117.090 0.02 . 1 . . . . . . . . 4953 1 957 . 1 1 98 98 LEU H H 1 7.292 0.013 . 1 . . . . . . . . 4953 1 958 . 1 1 98 98 LEU CA C 13 51.018 0.02 . 1 . . . . . . . . 4953 1 959 . 1 1 98 98 LEU HA H 1 4.161 0.004 . 1 . . . . . . . . 4953 1 960 . 1 1 98 98 LEU CB C 13 40.062 0.02 . 1 . . . . . . . . 4953 1 961 . 1 1 98 98 LEU HB2 H 1 1.018 0.003 . 1 . . . . . . . . 4953 1 962 . 1 1 98 98 LEU CG C 13 19.806 0.02 . 1 . . . . . . . . 4953 1 963 . 1 1 98 98 LEU HG H 1 0.707 0.009 . 1 . . . . . . . . 4953 1 964 . 1 1 98 98 LEU HD11 H 1 0.543 0.002 . 2 . . . . . . . . 4953 1 965 . 1 1 98 98 LEU HD12 H 1 0.543 0.002 . 2 . . . . . . . . 4953 1 966 . 1 1 98 98 LEU HD13 H 1 0.543 0.002 . 2 . . . . . . . . 4953 1 967 . 1 1 98 98 LEU HD21 H 1 0.360 0.002 . 2 . . . . . . . . 4953 1 968 . 1 1 98 98 LEU HD22 H 1 0.360 0.002 . 2 . . . . . . . . 4953 1 969 . 1 1 98 98 LEU HD23 H 1 0.360 0.002 . 2 . . . . . . . . 4953 1 970 . 1 1 98 98 LEU CD1 C 13 20.151 0.02 . 1 . . . . . . . . 4953 1 971 . 1 1 98 98 LEU CD2 C 13 22.452 0.02 . 1 . . . . . . . . 4953 1 972 . 1 1 98 98 LEU C C 13 173.451 0.02 . 1 . . . . . . . . 4953 1 973 . 1 1 99 99 GLN N N 15 117.225 0.02 . 1 . . . . . . . . 4953 1 974 . 1 1 99 99 GLN H H 1 7.071 0.015 . 1 . . . . . . . . 4953 1 975 . 1 1 99 99 GLN CA C 13 55.450 0.02 . 1 . . . . . . . . 4953 1 976 . 1 1 99 99 GLN HA H 1 3.761 0.011 . 1 . . . . . . . . 4953 1 977 . 1 1 99 99 GLN CB C 13 25.112 0.02 . 1 . . . . . . . . 4953 1 978 . 1 1 99 99 GLN HB2 H 1 1.966 0.134 . 1 . . . . . . . . 4953 1 979 . 1 1 99 99 GLN HB3 H 1 1.976 0.011 . 1 . . . . . . . . 4953 1 980 . 1 1 99 99 GLN CG C 13 32.794 0.116 . 1 . . . . . . . . 4953 1 981 . 1 1 99 99 GLN HG2 H 1 2.403 0.011 . 1 . . . . . . . . 4953 1 982 . 1 1 99 99 GLN HG3 H 1 2.767 0.011 . 1 . . . . . . . . 4953 1 983 . 1 1 99 99 GLN NE2 N 15 107.154 0.02 . 1 . . . . . . . . 4953 1 984 . 1 1 99 99 GLN HE21 H 1 7.761 0.018 . 1 . . . . . . . . 4953 1 985 . 1 1 99 99 GLN HE22 H 1 6.542 0.027 . 1 . . . . . . . . 4953 1 986 . 1 1 99 99 GLN C C 13 172.729 0.02 . 1 . . . . . . . . 4953 1 987 . 1 1 100 100 SER N N 15 111.838 0.02 . 1 . . . . . . . . 4953 1 988 . 1 1 100 100 SER H H 1 6.831 0.011 . 1 . . . . . . . . 4953 1 989 . 1 1 100 100 SER CA C 13 58.005 0.02 . 1 . . . . . . . . 4953 1 990 . 1 1 100 100 SER HA H 1 4.047 0.007 . 1 . . . . . . . . 4953 1 991 . 1 1 100 100 SER HB2 H 1 4.163 0.002 . 1 . . . . . . . . 4953 1 992 . 1 1 100 100 SER C C 13 174.119 0.02 . 1 . . . . . . . . 4953 1 993 . 1 1 101 101 LYS N N 15 120.816 0.02 . 1 . . . . . . . . 4953 1 994 . 1 1 101 101 LYS H H 1 7.913 0.011 . 1 . . . . . . . . 4953 1 995 . 1 1 101 101 LYS CA C 13 50.677 0.02 . 1 . . . . . . . . 4953 1 996 . 1 1 101 101 LYS HA H 1 4.615 0.009 . 1 . . . . . . . . 4953 1 997 . 1 1 101 101 LYS CB C 13 31.819 0.02 . 1 . . . . . . . . 4953 1 998 . 1 1 101 101 LYS HB2 H 1 1.739 0.402 . 1 . . . . . . . . 4953 1 999 . 1 1 101 101 LYS HB3 H 1 1.682 0.002 . 1 . . . . . . . . 4953 1 1000 . 1 1 101 101 LYS CG C 13 18.510 0.02 . 1 . . . . . . . . 4953 1 1001 . 1 1 101 101 LYS HG2 H 1 0.892 0.010 . 1 . . . . . . . . 4953 1 1002 . 1 1 101 101 LYS C C 13 170.396 0.02 . 1 . . . . . . . . 4953 1 1003 . 1 1 102 102 PRO CD C 13 48.805 0.028 . 1 . . . . . . . . 4953 1 1004 . 1 1 102 102 PRO CA C 13 60.384 0.02 . 1 . . . . . . . . 4953 1 1005 . 1 1 102 102 PRO HA H 1 4.754 0.011 . 1 . . . . . . . . 4953 1 1006 . 1 1 102 102 PRO CB C 13 29.046 0.02 . 1 . . . . . . . . 4953 1 1007 . 1 1 102 102 PRO HB2 H 1 1.839 0.001 . 1 . . . . . . . . 4953 1 1008 . 1 1 102 102 PRO HB3 H 1 2.311 0.011 . 1 . . . . . . . . 4953 1 1009 . 1 1 102 102 PRO CG C 13 24.886 0.02 . 1 . . . . . . . . 4953 1 1010 . 1 1 102 102 PRO HG2 H 1 1.941 0.014 . 1 . . . . . . . . 4953 1 1011 . 1 1 102 102 PRO HG3 H 1 2.102 0.006 . 1 . . . . . . . . 4953 1 1012 . 1 1 102 102 PRO HD2 H 1 3.821 0.013 . 1 . . . . . . . . 4953 1 1013 . 1 1 102 102 PRO HD3 H 1 3.630 0.005 . 1 . . . . . . . . 4953 1 1014 . 1 1 103 103 VAL N N 15 121.223 0.02 . 1 . . . . . . . . 4953 1 1015 . 1 1 103 103 VAL H H 1 8.389 0.001 . 1 . . . . . . . . 4953 1 1016 . 1 1 103 103 VAL CA C 13 55.946 0.02 . 1 . . . . . . . . 4953 1 1017 . 1 1 103 103 VAL HA H 1 4.606 0.010 . 1 . . . . . . . . 4953 1 1018 . 1 1 103 103 VAL CB C 13 31.565 0.02 . 1 . . . . . . . . 4953 1 1019 . 1 1 103 103 VAL HB H 1 1.527 0.006 . 1 . . . . . . . . 4953 1 1020 . 1 1 103 103 VAL HG11 H 1 -0.264 0.002 . 2 . . . . . . . . 4953 1 1021 . 1 1 103 103 VAL HG12 H 1 -0.264 0.002 . 2 . . . . . . . . 4953 1 1022 . 1 1 103 103 VAL HG13 H 1 -0.264 0.002 . 2 . . . . . . . . 4953 1 1023 . 1 1 103 103 VAL HG21 H 1 -0.219 0.002 . 2 . . . . . . . . 4953 1 1024 . 1 1 103 103 VAL HG22 H 1 -0.219 0.002 . 2 . . . . . . . . 4953 1 1025 . 1 1 103 103 VAL HG23 H 1 -0.219 0.002 . 2 . . . . . . . . 4953 1 1026 . 1 1 103 103 VAL CG1 C 13 15.389 0.02 . 1 . . . . . . . . 4953 1 1027 . 1 1 103 103 VAL CG2 C 13 16.976 0.02 . 1 . . . . . . . . 4953 1 1028 . 1 1 103 103 VAL C C 13 172.071 0.02 . 1 . . . . . . . . 4953 1 1029 . 1 1 104 104 THR N N 15 122.477 0.02 . 1 . . . . . . . . 4953 1 1030 . 1 1 104 104 THR H H 1 8.173 0.019 . 1 . . . . . . . . 4953 1 1031 . 1 1 104 104 THR CA C 13 57.732 0.02 . 1 . . . . . . . . 4953 1 1032 . 1 1 104 104 THR HA H 1 5.003 0.008 . 1 . . . . . . . . 4953 1 1033 . 1 1 104 104 THR CB C 13 67.955 0.02 . 1 . . . . . . . . 4953 1 1034 . 1 1 104 104 THR HB H 1 3.767 0.004 . 1 . . . . . . . . 4953 1 1035 . 1 1 104 104 THR CG2 C 13 19.406 0.02 . 1 . . . . . . . . 4953 1 1036 . 1 1 104 104 THR HG21 H 1 0.980 0.002 . 1 . . . . . . . . 4953 1 1037 . 1 1 104 104 THR HG22 H 1 0.980 0.002 . 1 . . . . . . . . 4953 1 1038 . 1 1 104 104 THR HG23 H 1 0.980 0.002 . 1 . . . . . . . . 4953 1 1039 . 1 1 104 104 THR C C 13 171.743 0.02 . 1 . . . . . . . . 4953 1 1040 . 1 1 105 105 PHE N N 15 122.781 0.02 . 1 . . . . . . . . 4953 1 1041 . 1 1 105 105 PHE H H 1 9.388 0.013 . 1 . . . . . . . . 4953 1 1042 . 1 1 105 105 PHE CA C 13 53.592 0.02 . 1 . . . . . . . . 4953 1 1043 . 1 1 105 105 PHE HA H 1 5.826 0.007 . 1 . . . . . . . . 4953 1 1044 . 1 1 105 105 PHE CB C 13 39.307 0.02 . 1 . . . . . . . . 4953 1 1045 . 1 1 105 105 PHE HB2 H 1 2.684 0.005 . 1 . . . . . . . . 4953 1 1046 . 1 1 105 105 PHE HB3 H 1 2.553 0.011 . 1 . . . . . . . . 4953 1 1047 . 1 1 105 105 PHE CD1 C 13 129.200 0.02 . 1 . . . . . . . . 4953 1 1048 . 1 1 105 105 PHE HD1 H 1 6.940 0.313 . 1 . . . . . . . . 4953 1 1049 . 1 1 105 105 PHE CE1 C 13 129.500 0.02 . 1 . . . . . . . . 4953 1 1050 . 1 1 105 105 PHE HE1 H 1 7.256 0.010 . 1 . . . . . . . . 4953 1 1051 . 1 1 105 105 PHE CZ C 13 127.060 0.02 . 1 . . . . . . . . 4953 1 1052 . 1 1 105 105 PHE HZ H 1 6.849 0.003 . 1 . . . . . . . . 4953 1 1053 . 1 1 105 105 PHE HD2 H 1 6.982 0.002 . 3 . . . . . . . . 4953 1 1054 . 1 1 105 105 PHE HE2 H 1 7.248 0.002 . 3 . . . . . . . . 4953 1 1055 . 1 1 105 105 PHE C C 13 170.689 0.02 . 1 . . . . . . . . 4953 1 1056 . 1 1 106 106 GLU N N 15 122.341 0.02 . 1 . . . . . . . . 4953 1 1057 . 1 1 106 106 GLU H H 1 8.956 0.008 . 1 . . . . . . . . 4953 1 1058 . 1 1 106 106 GLU CA C 13 52.875 0.02 . 1 . . . . . . . . 4953 1 1059 . 1 1 106 106 GLU HA H 1 4.919 0.008 . 1 . . . . . . . . 4953 1 1060 . 1 1 106 106 GLU CB C 13 28.214 0.02 . 1 . . . . . . . . 4953 1 1061 . 1 1 106 106 GLU HB2 H 1 1.946 0.010 . 1 . . . . . . . . 4953 1 1062 . 1 1 106 106 GLU HB3 H 1 1.967 0.002 . 2 . . . . . . . . 4953 1 1063 . 1 1 106 106 GLU CG C 13 33.622 0.02 . 1 . . . . . . . . 4953 1 1064 . 1 1 106 106 GLU HG2 H 1 2.114 0.017 . 1 . . . . . . . . 4953 1 1065 . 1 1 106 106 GLU HG3 H 1 2.131 0.002 . 2 . . . . . . . . 4953 1 1066 . 1 1 107 107 VAL N N 15 126.678 0.02 . 1 . . . . . . . . 4953 1 1067 . 1 1 107 107 VAL H H 1 9.276 0.010 . 1 . . . . . . . . 4953 1 1068 . 1 1 107 107 VAL CA C 13 58.312 0.02 . 1 . . . . . . . . 4953 1 1069 . 1 1 107 107 VAL HA H 1 5.093 0.006 . 1 . . . . . . . . 4953 1 1070 . 1 1 107 107 VAL CB C 13 32.243 0.02 . 1 . . . . . . . . 4953 1 1071 . 1 1 107 107 VAL HB H 1 1.770 0.010 . 1 . . . . . . . . 4953 1 1072 . 1 1 107 107 VAL HG21 H 1 0.638 0.002 . 2 . . . . . . . . 4953 1 1073 . 1 1 107 107 VAL HG22 H 1 0.638 0.002 . 2 . . . . . . . . 4953 1 1074 . 1 1 107 107 VAL HG23 H 1 0.638 0.002 . 2 . . . . . . . . 4953 1 1075 . 1 1 107 107 VAL CG1 C 13 19.354 0.02 . 1 . . . . . . . . 4953 1 1076 . 1 1 107 107 VAL HG11 H 1 0.668 0.004 . 1 . . . . . . . . 4953 1 1077 . 1 1 107 107 VAL HG12 H 1 0.668 0.004 . 1 . . . . . . . . 4953 1 1078 . 1 1 107 107 VAL HG13 H 1 0.668 0.004 . 1 . . . . . . . . 4953 1 1079 . 1 1 107 107 VAL CG2 C 13 19.062 0.02 . 1 . . . . . . . . 4953 1 1080 . 1 1 107 107 VAL C C 13 173.360 0.02 . 1 . . . . . . . . 4953 1 1081 . 1 1 108 108 VAL N N 15 124.916 0.02 . 1 . . . . . . . . 4953 1 1082 . 1 1 108 108 VAL H H 1 9.052 0.015 . 1 . . . . . . . . 4953 1 1083 . 1 1 108 108 VAL CA C 13 58.082 0.02 . 1 . . . . . . . . 4953 1 1084 . 1 1 108 108 VAL HA H 1 4.876 0.007 . 1 . . . . . . . . 4953 1 1085 . 1 1 108 108 VAL CB C 13 32.923 0.02 . 1 . . . . . . . . 4953 1 1086 . 1 1 108 108 VAL HB H 1 1.924 0.011 . 1 . . . . . . . . 4953 1 1087 . 1 1 108 108 VAL CG1 C 13 18.622 0.02 . 1 . . . . . . . . 4953 1 1088 . 1 1 108 108 VAL HG11 H 1 0.837 0.025 . 1 . . . . . . . . 4953 1 1089 . 1 1 108 108 VAL HG12 H 1 0.837 0.025 . 1 . . . . . . . . 4953 1 1090 . 1 1 108 108 VAL HG13 H 1 0.837 0.025 . 1 . . . . . . . . 4953 1 1091 . 1 1 108 108 VAL HG21 H 1 0.837 0.004 . 1 . . . . . . . . 4953 1 1092 . 1 1 108 108 VAL HG22 H 1 0.837 0.004 . 1 . . . . . . . . 4953 1 1093 . 1 1 108 108 VAL HG23 H 1 0.837 0.004 . 1 . . . . . . . . 4953 1 1094 . 1 1 108 108 VAL C C 13 171.102 0.02 . 1 . . . . . . . . 4953 1 1095 . 1 1 109 109 LEU N N 15 126.745 0.02 . 1 . . . . . . . . 4953 1 1096 . 1 1 109 109 LEU H H 1 7.752 0.013 . 1 . . . . . . . . 4953 1 1097 . 1 1 109 109 LEU CA C 13 51.887 0.02 . 1 . . . . . . . . 4953 1 1098 . 1 1 109 109 LEU HA H 1 4.700 0.012 . 1 . . . . . . . . 4953 1 1099 . 1 1 109 109 LEU CB C 13 39.029 0.02 . 1 . . . . . . . . 4953 1 1100 . 1 1 109 109 LEU HB2 H 1 2.248 0.006 . 1 . . . . . . . . 4953 1 1101 . 1 1 109 109 LEU CG C 13 25.995 0.02 . 1 . . . . . . . . 4953 1 1102 . 1 1 109 109 LEU HG H 1 1.190 0.006 . 1 . . . . . . . . 4953 1 1103 . 1 1 109 109 LEU CD1 C 13 23.776 0.02 . 1 . . . . . . . . 4953 1 1104 . 1 1 109 109 LEU HD11 H 1 0.594 0.005 . 1 . . . . . . . . 4953 1 1105 . 1 1 109 109 LEU HD12 H 1 0.594 0.005 . 1 . . . . . . . . 4953 1 1106 . 1 1 109 109 LEU HD13 H 1 0.594 0.005 . 1 . . . . . . . . 4953 1 1107 . 1 1 109 109 LEU CD2 C 13 23.776 0.02 . 1 . . . . . . . . 4953 1 1108 . 1 1 109 109 LEU HD21 H 1 0.624 0.008 . 1 . . . . . . . . 4953 1 1109 . 1 1 109 109 LEU HD22 H 1 0.624 0.008 . 1 . . . . . . . . 4953 1 1110 . 1 1 109 109 LEU HD23 H 1 0.624 0.008 . 1 . . . . . . . . 4953 1 1111 . 1 1 109 109 LEU C C 13 172.386 0.02 . 1 . . . . . . . . 4953 1 1112 . 1 1 110 110 LYS N N 15 127.796 0.02 . 1 . . . . . . . . 4953 1 1113 . 1 1 110 110 LYS H H 1 9.351 0.010 . 1 . . . . . . . . 4953 1 1114 . 1 1 110 110 LYS CA C 13 53.420 0.02 . 1 . . . . . . . . 4953 1 1115 . 1 1 110 110 LYS HA H 1 4.419 0.012 . 1 . . . . . . . . 4953 1 1116 . 1 1 110 110 LYS CB C 13 29.046 0.02 . 1 . . . . . . . . 4953 1 1117 . 1 1 110 110 LYS HB2 H 1 1.514 0.002 . 1 . . . . . . . . 4953 1 1118 . 1 1 110 110 LYS HB3 H 1 1.711 0.101 . 1 . . . . . . . . 4953 1 1119 . 1 1 110 110 LYS CG C 13 20.726 0.02 . 1 . . . . . . . . 4953 1 1120 . 1 1 110 110 LYS HG2 H 1 1.326 0.007 . 1 . . . . . . . . 4953 1 1121 . 1 1 110 110 LYS HG3 H 1 1.453 0.004 . 1 . . . . . . . . 4953 1 1122 . 1 1 110 110 LYS CD C 13 24.608 0.02 . 1 . . . . . . . . 4953 1 1123 . 1 1 110 110 LYS HD3 H 1 1.581 0.002 . 1 . . . . . . . . 4953 1 1124 . 1 1 110 110 LYS CE C 13 38.344 0.02 . 1 . . . . . . . . 4953 1 1125 . 1 1 110 110 LYS HE2 H 1 2.882 0.003 . 1 . . . . . . . . 4953 1 1126 . 1 1 110 110 LYS C C 13 171.915 0.02 . 1 . . . . . . . . 4953 1 1127 . 1 1 111 111 ALA N N 15 117.394 0.02 . 1 . . . . . . . . 4953 1 1128 . 1 1 111 111 ALA H H 1 7.966 0.006 . 1 . . . . . . . . 4953 1 1129 . 1 1 111 111 ALA CA C 13 49.795 0.02 . 1 . . . . . . . . 4953 1 1130 . 1 1 111 111 ALA HA H 1 4.328 0.009 . 1 . . . . . . . . 4953 1 1131 . 1 1 111 111 ALA CB C 13 19.295 0.02 . 1 . . . . . . . . 4953 1 1132 . 1 1 111 111 ALA HB1 H 1 1.267 0.008 . 1 . . . . . . . . 4953 1 1133 . 1 1 111 111 ALA HB2 H 1 1.267 0.008 . 1 . . . . . . . . 4953 1 1134 . 1 1 111 111 ALA HB3 H 1 1.267 0.008 . 1 . . . . . . . . 4953 1 1135 . 1 1 111 111 ALA C C 13 170.441 0.02 . 1 . . . . . . . . 4953 1 1136 . 1 1 112 112 ILE N N 15 118.784 0.02 . 1 . . . . . . . . 4953 1 1137 . 1 1 112 112 ILE H H 1 8.106 0.016 . 1 . . . . . . . . 4953 1 1138 . 1 1 112 112 ILE CA C 13 57.777 0.02 . 1 . . . . . . . . 4953 1 1139 . 1 1 112 112 ILE HA H 1 4.573 0.004 . 1 . . . . . . . . 4953 1 1140 . 1 1 112 112 ILE CB C 13 38.312 0.02 . 1 . . . . . . . . 4953 1 1141 . 1 1 112 112 ILE HB H 1 1.392 0.007 . 1 . . . . . . . . 4953 1 1142 . 1 1 112 112 ILE CG2 C 13 14.795 0.02 . 1 . . . . . . . . 4953 1 1143 . 1 1 112 112 ILE HG21 H 1 0.800 0.014 . 1 . . . . . . . . 4953 1 1144 . 1 1 112 112 ILE HG22 H 1 0.800 0.014 . 1 . . . . . . . . 4953 1 1145 . 1 1 112 112 ILE HG23 H 1 0.800 0.014 . 1 . . . . . . . . 4953 1 1146 . 1 1 112 112 ILE CD1 C 13 11.296 0.02 . 1 . . . . . . . . 4953 1 1147 . 1 1 112 112 ILE HD11 H 1 0.626 0.008 . 1 . . . . . . . . 4953 1 1148 . 1 1 112 112 ILE HD12 H 1 0.626 0.008 . 1 . . . . . . . . 4953 1 1149 . 1 1 112 112 ILE HD13 H 1 0.626 0.008 . 1 . . . . . . . . 4953 1 1150 . 1 1 112 112 ILE C C 13 170.774 0.02 . 1 . . . . . . . . 4953 1 1151 . 1 1 113 113 LYS N N 15 133.589 0.02 . 1 . . . . . . . . 4953 1 1152 . 1 1 113 113 LYS H H 1 9.121 0.020 . 1 . . . . . . . . 4953 1 1153 . 1 1 113 113 LYS CA C 13 55.414 0.02 . 1 . . . . . . . . 4953 1 1154 . 1 1 113 113 LYS HA H 1 4.108 0.003 . 1 . . . . . . . . 4953 1 1155 . 1 1 113 113 LYS CB C 13 31.786 0.02 . 1 . . . . . . . . 4953 1 1156 . 1 1 113 113 LYS HB2 H 1 1.641 0.242 . 1 . . . . . . . . 4953 1 1157 . 1 1 113 113 LYS HB3 H 1 1.759 0.002 . 1 . . . . . . . . 4953 1 1158 . 1 1 113 113 LYS CG C 13 23.123 0.02 . 1 . . . . . . . . 4953 1 1159 . 1 1 113 113 LYS HG2 H 1 1.224 0.009 . 1 . . . . . . . . 4953 1 1160 . 1 1 113 113 LYS HD2 H 1 1.518 0.002 . 1 . . . . . . . . 4953 1 1161 . 1 1 113 113 LYS C C 13 172.484 0.02 . 1 . . . . . . . . 4953 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_couplings_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_couplings_1 _Coupling_constant_list.Entry_ID 4953 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $Ex-cond_1 _Coupling_constant_list.Spectrometer_frequency_1H . _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4953 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 14 14 LYS H . . . . 1 1 14 14 LYS HA . . . 6.3 . . 0.1 . . . . . . . . . . . 4953 1 2 3JHNHA . 1 1 16 16 ALA H . . . . 1 1 16 16 ALA HA . . . 3.3 . . 0.1 . . . . . . . . . . . 4953 1 3 3JHNHA . 1 1 17 17 LYS H . . . . 1 1 17 17 LYS HA . . . 5.5 . . 0.1 . . . . . . . . . . . 4953 1 4 3JHNHA . 1 1 19 19 LYS H . . . . 1 1 19 19 LYS HA . . . 5.1 . . 0.1 . . . . . . . . . . . 4953 1 5 3JHNHA . 1 1 23 23 VAL H . . . . 1 1 23 23 VAL HA . . . 6.8 . . 0.1 . . . . . . . . . . . 4953 1 6 3JHNHA . 1 1 24 24 ASP H . . . . 1 1 24 24 ASP HA . . . 5.6 . . 0.1 . . . . . . . . . . . 4953 1 7 3JHNHA . 1 1 25 25 VAL H . . . . 1 1 25 25 VAL HA . . . 6.3 . . 0.1 . . . . . . . . . . . 4953 1 8 3JHNHA . 1 1 26 26 SER H . . . . 1 1 26 26 SER HA . . . 1.3 . . 0.1 . . . . . . . . . . . 4953 1 9 3JHNHA . 1 1 27 27 ASP H . . . . 1 1 27 27 ASP HA . . . 3.1 . . 0.1 . . . . . . . . . . . 4953 1 10 3JHNHA . 1 1 28 28 LYS H . . . . 1 1 28 28 LYS HA . . . 3.7 . . 0.1 . . . . . . . . . . . 4953 1 11 3JHNHA . 1 1 29 29 LYS H . . . . 1 1 29 29 LYS HA . . . 3.2 . . 0.1 . . . . . . . . . . . 4953 1 12 3JHNHA . 1 1 31 31 ALA H . . . . 1 1 31 31 ALA HA . . . 8.3 . . 0.1 . . . . . . . . . . . 4953 1 13 3JHNHA . 1 1 33 33 GLY H . . . . 1 1 33 33 GLY HA1 . . . 1.04 . . 0.1 . . . . . . . . . . . 4953 1 14 3JHNHA . 1 1 33 33 GLY H . . . . 1 1 33 33 GLY HA2 . . . 5.95 . . 0.1 . . . . . . . . . . . 4953 1 15 3JHNHA . 1 1 34 34 ASP H . . . . 1 1 34 34 ASP HA . . . 5.4 . . 0.1 . . . . . . . . . . . 4953 1 16 3JHNHA . 1 1 35 35 ILE H . . . . 1 1 35 35 ILE HA . . . 8.2 . . 0.1 . . . . . . . . . . . 4953 1 17 3JHNHA . 1 1 36 36 ALA H . . . . 1 1 36 36 ALA HA . . . 7.8 . . 0.1 . . . . . . . . . . . 4953 1 18 3JHNHA . 1 1 37 37 ILE H . . . . 1 1 37 37 ILE HA . . . 8.1 . . 0.1 . . . . . . . . . . . 4953 1 19 3JHNHA . 1 1 38 38 ILE H . . . . 1 1 38 38 ILE HA . . . 10.1 . . 0.1 . . . . . . . . . . . 4953 1 20 3JHNHA . 1 1 39 39 ASP H . . . . 1 1 39 39 ASP HA . . . 8.8 . . 0.1 . . . . . . . . . . . 4953 1 21 3JHNHA . 1 1 40 40 PHE H . . . . 1 1 40 40 PHE HA . . . 6.2 . . 0.1 . . . . . . . . . . . 4953 1 22 3JHNHA . 1 1 41 41 THR H . . . . 1 1 41 41 THR HA . . . 8.9 . . 0.1 . . . . . . . . . . . 4953 1 23 3JHNHA . 1 1 42 42 GLY H . . . . 1 1 42 42 GLY HA1 . . . 16.5 . . 0.1 . . . . . . . . . . . 4953 1 24 3JHNHA . 1 1 42 42 GLY H . . . . 1 1 42 42 GLY HA2 . . . 4.5 . . 0.1 . . . . . . . . . . . 4953 1 25 3JHNHA . 1 1 43 43 ILE H . . . . 1 1 43 43 ILE HA . . . 8.8 . . 0.1 . . . . . . . . . . . 4953 1 26 3JHNHA . 1 1 44 44 VAL H . . . . 1 1 44 44 VAL HA . . . 8.1 . . 0.1 . . . . . . . . . . . 4953 1 27 3JHNHA . 1 1 45 45 ASP H . . . . 1 1 45 45 ASP HA . . . 3.6 . . 0.1 . . . . . . . . . . . 4953 1 28 3JHNHA . 1 1 46 46 ASN H . . . . 1 1 46 46 ASN HA . . . 6.0 . . 0.1 . . . . . . . . . . . 4953 1 29 3JHNHA . 1 1 47 47 LYS H . . . . 1 1 47 47 LYS HA . . . 8.2 . . 0.1 . . . . . . . . . . . 4953 1 30 3JHNHA . 1 1 48 48 LYS H . . . . 1 1 48 48 LYS HA . . . 3.9 . . 0.1 . . . . . . . . . . . 4953 1 31 3JHNHA . 1 1 49 49 LEU H . . . . 1 1 49 49 LEU HA . . . 8.2 . . 0.1 . . . . . . . . . . . 4953 1 32 3JHNHA . 1 1 52 52 ALA H . . . . 1 1 52 52 ALA HA . . . 9.5 . . 0.1 . . . . . . . . . . . 4953 1 33 3JHNHA . 1 1 53 53 SER H . . . . 1 1 53 53 SER HA . . . 8.5 . . 0.1 . . . . . . . . . . . 4953 1 34 3JHNHA . 1 1 54 54 ALA H . . . . 1 1 54 54 ALA HA . . . 4.6 . . 0.1 . . . . . . . . . . . 4953 1 35 3JHNHA . 1 1 55 55 GLN H . . . . 1 1 55 55 GLN HA . . . 8.7 . . 0.1 . . . . . . . . . . . 4953 1 36 3JHNHA . 1 1 57 57 TYR H . . . . 1 1 57 57 TYR HA . . . 6.6 . . 0.1 . . . . . . . . . . . 4953 1 37 3JHNHA . 1 1 58 58 GLU H . . . . 1 1 58 58 GLU HA . . . 7.3 . . 0.1 . . . . . . . . . . . 4953 1 38 3JHNHA . 1 1 59 59 LEU H . . . . 1 1 59 59 LEU HA . . . 8.0 . . 0.1 . . . . . . . . . . . 4953 1 39 3JHNHA . 1 1 60 60 THR H . . . . 1 1 60 60 THR HA . . . 5.6 . . 0.1 . . . . . . . . . . . 4953 1 40 3JHNHA . 1 1 62 62 GLY H . . . . 1 1 62 62 GLY HA1 . . . 5.0 . . 0.1 . . . . . . . . . . . 4953 1 41 3JHNHA . 1 1 62 62 GLY H . . . . 1 1 62 62 GLY HA2 . . . 8.9 . . 0.1 . . . . . . . . . . . 4953 1 42 3JHNHA . 1 1 63 63 SER H . . . . 1 1 63 63 SER HA . . . 5.8 . . 0.1 . . . . . . . . . . . 4953 1 43 3JHNHA . 1 1 65 65 SER H . . . . 1 1 65 65 SER HA . . . 6.6 . . 0.1 . . . . . . . . . . . 4953 1 44 3JHNHA . 1 1 66 66 PHE H . . . . 1 1 66 66 PHE HA . . . 7.4 . . 0.1 . . . . . . . . . . . 4953 1 45 3JHNHA . 1 1 69 69 GLY H . . . . 1 1 69 69 GLY HA1 . . . 5.1 . . 0.1 . . . . . . . . . . . 4953 1 46 3JHNHA . 1 1 69 69 GLY H . . . . 1 1 69 69 GLY HA2 . . . 7.2 . . 0.1 . . . . . . . . . . . 4953 1 47 3JHNHA . 1 1 73 73 GLY H . . . . 1 1 73 73 GLY HA1 . . . 4.4 . . 0.1 . . . . . . . . . . . 4953 1 48 3JHNHA . 1 1 73 73 GLY H . . . . 1 1 73 73 GLY HA2 . . . 3.2 . . 0.1 . . . . . . . . . . . 4953 1 49 3JHNHA . 1 1 74 74 LEU H . . . . 1 1 74 74 LEU HA . . . 6.0 . . 0.1 . . . . . . . . . . . 4953 1 50 3JHNHA . 1 1 77 77 MET H . . . . 1 1 77 77 MET HA . . . 4.1 . . 0.1 . . . . . . . . . . . 4953 1 51 3JHNHA . 1 1 78 78 LYS H . . . . 1 1 78 78 LYS HA . . . 9.0 . . 0.1 . . . . . . . . . . . 4953 1 52 3JHNHA . 1 1 80 80 ASN H . . . . 1 1 80 80 ASN HA . . . 3.6 . . 0.1 . . . . . . . . . . . 4953 1 53 3JHNHA . 1 1 81 81 GLN H . . . . 1 1 81 81 GLN HA . . . 6.4 . . 0.1 . . . . . . . . . . . 4953 1 54 3JHNHA . 1 1 82 82 LYS H . . . . 1 1 82 82 LYS HA . . . 8.0 . . 0.1 . . . . . . . . . . . 4953 1 55 3JHNHA . 1 1 83 83 LYS H . . . . 1 1 83 83 LYS HA . . . 7.5 . . 0.1 . . . . . . . . . . . 4953 1 56 3JHNHA . 1 1 84 84 THR H . . . . 1 1 84 84 THR HA . . . 8.7 . . 0.1 . . . . . . . . . . . 4953 1 57 3JHNHA . 1 1 85 85 LEU H . . . . 1 1 85 85 LEU HA . . . 8.4 . . 0.1 . . . . . . . . . . . 4953 1 58 3JHNHA . 1 1 86 86 ALA H . . . . 1 1 86 86 ALA HA . . . 8.3 . . 0.1 . . . . . . . . . . . 4953 1 59 3JHNHA . 1 1 87 87 LEU H . . . . 1 1 87 87 LEU HA . . . 9.1 . . 0.1 . . . . . . . . . . . 4953 1 60 3JHNHA . 1 1 88 88 THR H . . . . 1 1 88 88 THR HA . . . 7.6 . . 0.1 . . . . . . . . . . . 4953 1 61 3JHNHA . 1 1 89 89 PHE H . . . . 1 1 89 89 PHE HA . . . 3.1 . . 0.1 . . . . . . . . . . . 4953 1 62 3JHNHA . 1 1 95 95 VAL H . . . . 1 1 95 95 VAL HA . . . 7.3 . . 0.1 . . . . . . . . . . . 4953 1 63 3JHNHA . 1 1 98 98 LEU H . . . . 1 1 98 98 LEU HA . . . 8.3 . . 0.1 . . . . . . . . . . . 4953 1 64 3JHNHA . 1 1 100 100 SER H . . . . 1 1 100 100 SER HA . . . 3.7 . . 0.1 . . . . . . . . . . . 4953 1 65 3JHNHA . 1 1 101 101 LYS H . . . . 1 1 101 101 LYS HA . . . 4.0 . . 0.1 . . . . . . . . . . . 4953 1 66 3JHNHA . 1 1 103 103 VAL H . . . . 1 1 103 103 VAL HA . . . 7.3 . . 0.1 . . . . . . . . . . . 4953 1 67 3JHNHA . 1 1 104 104 THR H . . . . 1 1 104 104 THR HA . . . 5.3 . . 0.1 . . . . . . . . . . . 4953 1 68 3JHNHA . 1 1 105 105 PHE H . . . . 1 1 105 105 PHE HA . . . 7.5 . . 0.1 . . . . . . . . . . . 4953 1 69 3JHNHA . 1 1 106 106 GLU H . . . . 1 1 106 106 GLU HA . . . 6.0 . . 0.1 . . . . . . . . . . . 4953 1 70 3JHNHA . 1 1 107 107 VAL H . . . . 1 1 107 107 VAL HA . . . 8.7 . . 0.1 . . . . . . . . . . . 4953 1 71 3JHNHA . 1 1 108 108 VAL H . . . . 1 1 108 108 VAL HA . . . 8.7 . . 0.1 . . . . . . . . . . . 4953 1 72 3JHNHA . 1 1 109 109 LEU H . . . . 1 1 109 109 LEU HA . . . 6.6 . . 0.1 . . . . . . . . . . . 4953 1 73 3JHNHA . 1 1 110 110 LYS H . . . . 1 1 110 110 LYS HA . . . 6.2 . . 0.1 . . . . . . . . . . . 4953 1 74 3JHNHA . 1 1 111 111 ALA H . . . . 1 1 111 111 ALA HA . . . 4.7 . . 0.1 . . . . . . . . . . . 4953 1 75 3JHNHA . 1 1 112 112 ILE H . . . . 1 1 112 112 ILE HA . . . 8.6 . . 0.1 . . . . . . . . . . . 4953 1 76 3JHNHA . 1 1 113 113 LYS H . . . . 1 1 113 113 LYS HA . . . 7.3 . . 0.1 . . . . . . . . . . . 4953 1 stop_ save_