data_5524 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5524 _Entry.Title ; Resonance Assignment and Topology of a Clostridial Repetitive Oligopeptide (CROP) Region of Toxin A from Clostridium Difficile ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-09-10 _Entry.Accession_date 2002-09-13 _Entry.Last_release_date 2003-01-14 _Entry.Original_release_date 2003-01-14 _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 Mathieu Rappas . . . 5524 2 Jenson Lim . . . 5524 3 Peter Simpson . . . 5524 4 Sunil Prasannan . . . 5524 5 Neil Fairweather . . . 5524 6 Stephen Matthews . . . 5524 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5524 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 484 5524 '15N chemical shifts' 131 5524 '1H chemical shifts' 766 5524 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 . . 2003-01-14 2002-09-10 original author . 5524 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5524 _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: Resonance Assignment and Topology of a Clostridial Repetitive Oligopeptide (CROP) Region of Toxin A from Clostridium difficile ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 25 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 83 _Citation.Page_last 84 _Citation.Year 2003 _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 Mathieu Rappas . . . 5524 1 2 Jenson Lim . . . 5524 1 3 Peter Simpson . . . 5524 1 4 Sunil Prasannan . . . 5524 1 5 Neil Fairweather . . . 5524 1 6 Stephen Matthews . . . 5524 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Clostridium Difficile' 5524 1 CROPs 5524 1 'Toxin A' 5524 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_TAC5 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_TAC5 _Assembly.Entry_ID 5524 _Assembly.ID 1 _Assembly.Name 'Toxin A C-terminal fragment' _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 5524 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 'Toxin A C-terminal fragment' 1 $TAC5 . . . native . . . . . 5524 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID TAC5 abbreviation 5524 1 'Toxin A C-terminal fragment' system 5524 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Putative glycoprotein-binding region of a bacterial toxin' 5524 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TAC5 _Entity.Sf_category entity _Entity.Sf_framecode TAC5 _Entity.Entry_ID 5524 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Toxin A sub-unit' _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 ; MGANGYKTIDNKNFYFRNGL PQIGVFKGSNGFEYFAPANT DANNIEGQAIRYQNRFLHLL GKIYYFGNNSKAVTGWQTIN GKVYYFMPDTAMAAAGGLFE IDGVIYFFGVDGVKAP ; _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 116 _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 GB EQF33976 . "cell wall binding repeat family protein [Peptoclostridium difficile CD165]" . . . . . 100.00 120 100.00 100.00 2.15e-76 . . . . 5524 1 2 no GB EQI36199 . "cell wall binding repeat family protein [Clostridium difficile Y215]" . . . . . 100.00 120 100.00 100.00 2.15e-76 . . . . 5524 1 3 no REF WP_021386796 . "cell wall binding repeat family protein [Peptoclostridium difficile]" . . . . . 100.00 120 100.00 100.00 2.15e-76 . . . . 5524 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID TAC5 abbreviation 5524 1 'Toxin A sub-unit' common 5524 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 . 5524 1 2 . GLY . 5524 1 3 . ALA . 5524 1 4 . ASN . 5524 1 5 . GLY . 5524 1 6 . TYR . 5524 1 7 . LYS . 5524 1 8 . THR . 5524 1 9 . ILE . 5524 1 10 . ASP . 5524 1 11 . ASN . 5524 1 12 . LYS . 5524 1 13 . ASN . 5524 1 14 . PHE . 5524 1 15 . TYR . 5524 1 16 . PHE . 5524 1 17 . ARG . 5524 1 18 . ASN . 5524 1 19 . GLY . 5524 1 20 . LEU . 5524 1 21 . PRO . 5524 1 22 . GLN . 5524 1 23 . ILE . 5524 1 24 . GLY . 5524 1 25 . VAL . 5524 1 26 . PHE . 5524 1 27 . LYS . 5524 1 28 . GLY . 5524 1 29 . SER . 5524 1 30 . ASN . 5524 1 31 . GLY . 5524 1 32 . PHE . 5524 1 33 . GLU . 5524 1 34 . TYR . 5524 1 35 . PHE . 5524 1 36 . ALA . 5524 1 37 . PRO . 5524 1 38 . ALA . 5524 1 39 . ASN . 5524 1 40 . THR . 5524 1 41 . ASP . 5524 1 42 . ALA . 5524 1 43 . ASN . 5524 1 44 . ASN . 5524 1 45 . ILE . 5524 1 46 . GLU . 5524 1 47 . GLY . 5524 1 48 . GLN . 5524 1 49 . ALA . 5524 1 50 . ILE . 5524 1 51 . ARG . 5524 1 52 . TYR . 5524 1 53 . GLN . 5524 1 54 . ASN . 5524 1 55 . ARG . 5524 1 56 . PHE . 5524 1 57 . LEU . 5524 1 58 . HIS . 5524 1 59 . LEU . 5524 1 60 . LEU . 5524 1 61 . GLY . 5524 1 62 . LYS . 5524 1 63 . ILE . 5524 1 64 . TYR . 5524 1 65 . TYR . 5524 1 66 . PHE . 5524 1 67 . GLY . 5524 1 68 . ASN . 5524 1 69 . ASN . 5524 1 70 . SER . 5524 1 71 . LYS . 5524 1 72 . ALA . 5524 1 73 . VAL . 5524 1 74 . THR . 5524 1 75 . GLY . 5524 1 76 . TRP . 5524 1 77 . GLN . 5524 1 78 . THR . 5524 1 79 . ILE . 5524 1 80 . ASN . 5524 1 81 . GLY . 5524 1 82 . LYS . 5524 1 83 . VAL . 5524 1 84 . TYR . 5524 1 85 . TYR . 5524 1 86 . PHE . 5524 1 87 . MET . 5524 1 88 . PRO . 5524 1 89 . ASP . 5524 1 90 . THR . 5524 1 91 . ALA . 5524 1 92 . MET . 5524 1 93 . ALA . 5524 1 94 . ALA . 5524 1 95 . ALA . 5524 1 96 . GLY . 5524 1 97 . GLY . 5524 1 98 . LEU . 5524 1 99 . PHE . 5524 1 100 . GLU . 5524 1 101 . ILE . 5524 1 102 . ASP . 5524 1 103 . GLY . 5524 1 104 . VAL . 5524 1 105 . ILE . 5524 1 106 . TYR . 5524 1 107 . PHE . 5524 1 108 . PHE . 5524 1 109 . GLY . 5524 1 110 . VAL . 5524 1 111 . ASP . 5524 1 112 . GLY . 5524 1 113 . VAL . 5524 1 114 . LYS . 5524 1 115 . ALA . 5524 1 116 . PRO . 5524 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 5524 1 . GLY 2 2 5524 1 . ALA 3 3 5524 1 . ASN 4 4 5524 1 . GLY 5 5 5524 1 . TYR 6 6 5524 1 . LYS 7 7 5524 1 . THR 8 8 5524 1 . ILE 9 9 5524 1 . ASP 10 10 5524 1 . ASN 11 11 5524 1 . LYS 12 12 5524 1 . ASN 13 13 5524 1 . PHE 14 14 5524 1 . TYR 15 15 5524 1 . PHE 16 16 5524 1 . ARG 17 17 5524 1 . ASN 18 18 5524 1 . GLY 19 19 5524 1 . LEU 20 20 5524 1 . PRO 21 21 5524 1 . GLN 22 22 5524 1 . ILE 23 23 5524 1 . GLY 24 24 5524 1 . VAL 25 25 5524 1 . PHE 26 26 5524 1 . LYS 27 27 5524 1 . GLY 28 28 5524 1 . SER 29 29 5524 1 . ASN 30 30 5524 1 . GLY 31 31 5524 1 . PHE 32 32 5524 1 . GLU 33 33 5524 1 . TYR 34 34 5524 1 . PHE 35 35 5524 1 . ALA 36 36 5524 1 . PRO 37 37 5524 1 . ALA 38 38 5524 1 . ASN 39 39 5524 1 . THR 40 40 5524 1 . ASP 41 41 5524 1 . ALA 42 42 5524 1 . ASN 43 43 5524 1 . ASN 44 44 5524 1 . ILE 45 45 5524 1 . GLU 46 46 5524 1 . GLY 47 47 5524 1 . GLN 48 48 5524 1 . ALA 49 49 5524 1 . ILE 50 50 5524 1 . ARG 51 51 5524 1 . TYR 52 52 5524 1 . GLN 53 53 5524 1 . ASN 54 54 5524 1 . ARG 55 55 5524 1 . PHE 56 56 5524 1 . LEU 57 57 5524 1 . HIS 58 58 5524 1 . LEU 59 59 5524 1 . LEU 60 60 5524 1 . GLY 61 61 5524 1 . LYS 62 62 5524 1 . ILE 63 63 5524 1 . TYR 64 64 5524 1 . TYR 65 65 5524 1 . PHE 66 66 5524 1 . GLY 67 67 5524 1 . ASN 68 68 5524 1 . ASN 69 69 5524 1 . SER 70 70 5524 1 . LYS 71 71 5524 1 . ALA 72 72 5524 1 . VAL 73 73 5524 1 . THR 74 74 5524 1 . GLY 75 75 5524 1 . TRP 76 76 5524 1 . GLN 77 77 5524 1 . THR 78 78 5524 1 . ILE 79 79 5524 1 . ASN 80 80 5524 1 . GLY 81 81 5524 1 . LYS 82 82 5524 1 . VAL 83 83 5524 1 . TYR 84 84 5524 1 . TYR 85 85 5524 1 . PHE 86 86 5524 1 . MET 87 87 5524 1 . PRO 88 88 5524 1 . ASP 89 89 5524 1 . THR 90 90 5524 1 . ALA 91 91 5524 1 . MET 92 92 5524 1 . ALA 93 93 5524 1 . ALA 94 94 5524 1 . ALA 95 95 5524 1 . GLY 96 96 5524 1 . GLY 97 97 5524 1 . LEU 98 98 5524 1 . PHE 99 99 5524 1 . GLU 100 100 5524 1 . ILE 101 101 5524 1 . ASP 102 102 5524 1 . GLY 103 103 5524 1 . VAL 104 104 5524 1 . ILE 105 105 5524 1 . TYR 106 106 5524 1 . PHE 107 107 5524 1 . PHE 108 108 5524 1 . GLY 109 109 5524 1 . VAL 110 110 5524 1 . ASP 111 111 5524 1 . GLY 112 112 5524 1 . VAL 113 113 5524 1 . LYS 114 114 5524 1 . ALA 115 115 5524 1 . PRO 116 116 5524 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 5524 _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 $TAC5 . 1496 organism . 'Clostridium difficile' 'Cl. difficile' . . Eubacteria . Clostridium difficile . . . . . . . . . . . . . . . . . . . . . 5524 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 5524 _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 $TAC5 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21 . . . . . . . . . . . . plasmid . . pET28a . . . . . . 5524 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5524 _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 'Toxin A sub-unit' '[U-13C; U-15N]' . . 1 $TAC5 . . . 0.25 0.5 mM . . . . 5524 1 2 'Sodium acetate' . . . . . . . 10 . . mM . . . . 5524 1 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 5524 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.01 0.005 mM 5524 1 pH 5.5 0.1 n/a 5524 1 temperature 313 2 K 5524 1 stop_ save_ ############################ # Computer software used # ############################ save_Aurelia _Software.Sf_category software _Software.Sf_framecode Aurelia _Software.Entry_ID 5524 _Software.ID 1 _Software.Name AURELIA _Software.Version 2.8.11 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Standard "strip-based" assignment' 5524 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5524 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5524 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 500 . . . 5524 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 5524 _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 'The NOESY-HSQC used simultaneous detection of C13/N15. The spectrometer has a' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5524 1 2 cryoprobe. . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5524 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 5524 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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 5524 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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__1_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__1_1 _NMR_spec_expt.Entry_ID 5524 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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__1_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__1_2 _NMR_spec_expt.Entry_ID 5524 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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__2_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__2_1 _NMR_spec_expt.Entry_ID 5524 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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__2_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__2_2 _NMR_spec_expt.Entry_ID 5524 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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__3_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__3_1 _NMR_spec_expt.Entry_ID 5524 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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__3_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__3_2 _NMR_spec_expt.Entry_ID 5524 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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__4_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__4_1 _NMR_spec_expt.Entry_ID 5524 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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__4_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__4_2 _NMR_spec_expt.Entry_ID 5524 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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__5_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__5_1 _NMR_spec_expt.Entry_ID 5524 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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__5_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__5_2 _NMR_spec_expt.Entry_ID 5524 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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__6_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__6_1 _NMR_spec_expt.Entry_ID 5524 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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__6_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__6_2 _NMR_spec_expt.Entry_ID 5524 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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__7_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__7_1 _NMR_spec_expt.Entry_ID 5524 _NMR_spec_expt.ID 15 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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__7_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__7_2 _NMR_spec_expt.Entry_ID 5524 _NMR_spec_expt.ID 16 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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__8_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__8_1 _NMR_spec_expt.Entry_ID 5524 _NMR_spec_expt.ID 17 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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__8_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__8_2 _NMR_spec_expt.Entry_ID 5524 _NMR_spec_expt.ID 18 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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__9_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__9_1 _NMR_spec_expt.Entry_ID 5524 _NMR_spec_expt.ID 19 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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__9_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__9_2 _NMR_spec_expt.Entry_ID 5524 _NMR_spec_expt.ID 20 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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__10_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__10_1 _NMR_spec_expt.Entry_ID 5524 _NMR_spec_expt.ID 21 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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__10_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__10_2 _NMR_spec_expt.Entry_ID 5524 _NMR_spec_expt.ID 22 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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__11_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__11_1 _NMR_spec_expt.Entry_ID 5524 _NMR_spec_expt.ID 23 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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__11_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__11_2 _NMR_spec_expt.Entry_ID 5524 _NMR_spec_expt.ID 24 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Aurelia _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_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 5524 _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 . . . 1 $entry_citation . . 1 $entry_citation 5524 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5524 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5524 1 stop_ save_ save_chemical_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_2 _Chem_shift_reference.Entry_ID 5524 _Chem_shift_reference.ID 2 _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 TSP 'methyl protons' . . . . ppm 0.00 internal indirect 0.25144953000 internal . . 1 $entry_citation . . 1 $entry_citation 5524 2 H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct . internal . . 1 $entry_citation . . 1 $entry_citation 5524 2 N 15 TSP 'methyl protons' . . . . ppm 0.00 internal indirect 0.10132911800 internal . . 1 $entry_citation . . 1 $entry_citation 5524 2 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 5524 _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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_2 _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 ; Only backbone and C/H beta assignments have been uploaded. Further sidechain assignments are being checked and will be added in the near future. 86 THR C C 171.670 0.2 1 ; _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 . 5524 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET CA C 13 55.770 . . 1 . . . . . . . . 5524 1 2 . 1 1 1 1 MET HA H 1 4.270 . . 1 . . . . . . . . 5524 1 3 . 1 1 1 1 MET CB C 13 32.320 . . 1 . . . . . . . . 5524 1 4 . 1 1 1 1 MET HB3 H 1 1.880 . . 1 . . . . . . . . 5524 1 5 . 1 1 1 1 MET HB2 H 1 1.880 . . 1 . . . . . . . . 5524 1 6 . 1 1 1 1 MET C C 13 176.720 . . 1 . . . . . . . . 5524 1 7 . 1 1 2 2 GLY N N 15 109.530 . . 1 . . . . . . . . 5524 1 8 . 1 1 2 2 GLY H H 1 8.290 . . 1 . . . . . . . . 5524 1 9 . 1 1 2 2 GLY CA C 13 44.740 . . 1 . . . . . . . . 5524 1 10 . 1 1 2 2 GLY HA3 H 1 3.760 . . 2 . . . . . . . . 5524 1 11 . 1 1 2 2 GLY HA2 H 1 3.590 . . 2 . . . . . . . . 5524 1 12 . 1 1 2 2 GLY C C 13 173.650 . . 1 . . . . . . . . 5524 1 13 . 1 1 3 3 ALA N N 15 121.930 . . 1 . . . . . . . . 5524 1 14 . 1 1 3 3 ALA H H 1 7.810 . . 1 . . . . . . . . 5524 1 15 . 1 1 3 3 ALA CA C 13 52.440 . . 1 . . . . . . . . 5524 1 16 . 1 1 3 3 ALA HA H 1 4.020 . . 1 . . . . . . . . 5524 1 17 . 1 1 3 3 ALA CB C 13 19.250 . . 1 . . . . . . . . 5524 1 18 . 1 1 3 3 ALA HB1 H 1 0.830 . . 1 . . . . . . . . 5524 1 19 . 1 1 3 3 ALA HB2 H 1 0.830 . . 1 . . . . . . . . 5524 1 20 . 1 1 3 3 ALA HB3 H 1 0.830 . . 1 . . . . . . . . 5524 1 21 . 1 1 3 3 ALA C C 13 176.400 . . 1 . . . . . . . . 5524 1 22 . 1 1 4 4 ASN N N 15 117.040 . . 1 . . . . . . . . 5524 1 23 . 1 1 4 4 ASN H H 1 8.080 . . 1 . . . . . . . . 5524 1 24 . 1 1 4 4 ASN CA C 13 52.380 . . 1 . . . . . . . . 5524 1 25 . 1 1 4 4 ASN HA H 1 4.740 . . 1 . . . . . . . . 5524 1 26 . 1 1 4 4 ASN CB C 13 42.850 . . 1 . . . . . . . . 5524 1 27 . 1 1 4 4 ASN HB3 H 1 2.540 . . 1 . . . . . . . . 5524 1 28 . 1 1 4 4 ASN HB2 H 1 2.540 . . 1 . . . . . . . . 5524 1 29 . 1 1 4 4 ASN ND2 N 15 116.500 . . 1 . . . . . . . . 5524 1 30 . 1 1 4 4 ASN HD21 H 1 7.100 . . 2 . . . . . . . . 5524 1 31 . 1 1 4 4 ASN HD22 H 1 7.580 . . 2 . . . . . . . . 5524 1 32 . 1 1 4 4 ASN C C 13 175.060 . . 1 . . . . . . . . 5524 1 33 . 1 1 5 5 GLY N N 15 109.590 . . 1 . . . . . . . . 5524 1 34 . 1 1 5 5 GLY H H 1 8.710 . . 1 . . . . . . . . 5524 1 35 . 1 1 5 5 GLY CA C 13 43.380 . . 1 . . . . . . . . 5524 1 36 . 1 1 5 5 GLY HA3 H 1 4.170 . . 2 . . . . . . . . 5524 1 37 . 1 1 5 5 GLY HA2 H 1 2.860 . . 2 . . . . . . . . 5524 1 38 . 1 1 5 5 GLY C C 13 173.160 . . 1 . . . . . . . . 5524 1 39 . 1 1 6 6 TYR N N 15 121.930 . . 1 . . . . . . . . 5524 1 40 . 1 1 6 6 TYR H H 1 8.420 . . 1 . . . . . . . . 5524 1 41 . 1 1 6 6 TYR CA C 13 57.600 . . 1 . . . . . . . . 5524 1 42 . 1 1 6 6 TYR HA H 1 4.940 . . 1 . . . . . . . . 5524 1 43 . 1 1 6 6 TYR CB C 13 39.370 . . 1 . . . . . . . . 5524 1 44 . 1 1 6 6 TYR HB3 H 1 3.060 . . 2 . . . . . . . . 5524 1 45 . 1 1 6 6 TYR HB2 H 1 2.980 . . 2 . . . . . . . . 5524 1 46 . 1 1 6 6 TYR CD1 C 13 132.470 . . 1 . . . . . . . . 5524 1 47 . 1 1 6 6 TYR HD1 H 1 7.260 . . 1 . . . . . . . . 5524 1 48 . 1 1 6 6 TYR CE1 C 13 117.970 . . 1 . . . . . . . . 5524 1 49 . 1 1 6 6 TYR HE1 H 1 7.050 . . 1 . . . . . . . . 5524 1 50 . 1 1 6 6 TYR CE2 C 13 117.970 . . 1 . . . . . . . . 5524 1 51 . 1 1 6 6 TYR HE2 H 1 7.050 . . 1 . . . . . . . . 5524 1 52 . 1 1 6 6 TYR CD2 C 13 132.470 . . 1 . . . . . . . . 5524 1 53 . 1 1 6 6 TYR HD2 H 1 7.260 . . 1 . . . . . . . . 5524 1 54 . 1 1 6 6 TYR C C 13 176.430 . . 1 . . . . . . . . 5524 1 55 . 1 1 7 7 LYS N N 15 128.860 . . 1 . . . . . . . . 5524 1 56 . 1 1 7 7 LYS H H 1 8.920 . . 1 . . . . . . . . 5524 1 57 . 1 1 7 7 LYS CA C 13 54.570 . . 1 . . . . . . . . 5524 1 58 . 1 1 7 7 LYS HA H 1 4.560 . . 1 . . . . . . . . 5524 1 59 . 1 1 7 7 LYS CB C 13 36.950 . . 1 . . . . . . . . 5524 1 60 . 1 1 7 7 LYS HB3 H 1 1.570 . . 2 . . . . . . . . 5524 1 61 . 1 1 7 7 LYS HB2 H 1 1.530 . . 2 . . . . . . . . 5524 1 62 . 1 1 7 7 LYS CG C 13 23.140 . . 1 . . . . . . . . 5524 1 63 . 1 1 7 7 LYS HG3 H 1 1.180 . . 2 . . . . . . . . 5524 1 64 . 1 1 7 7 LYS HG2 H 1 0.990 . . 2 . . . . . . . . 5524 1 65 . 1 1 7 7 LYS CD C 13 27.140 . . 1 . . . . . . . . 5524 1 66 . 1 1 7 7 LYS HD3 H 1 1.390 . . 2 . . . . . . . . 5524 1 67 . 1 1 7 7 LYS HD2 H 1 1.270 . . 2 . . . . . . . . 5524 1 68 . 1 1 7 7 LYS CE C 13 40.910 . . 1 . . . . . . . . 5524 1 69 . 1 1 7 7 LYS HE3 H 1 2.500 . . 2 . . . . . . . . 5524 1 70 . 1 1 7 7 LYS HE2 H 1 2.580 . . 2 . . . . . . . . 5524 1 71 . 1 1 7 7 LYS C C 13 174.410 . . 1 . . . . . . . . 5524 1 72 . 1 1 8 8 THR N N 15 120.130 . . 1 . . . . . . . . 5524 1 73 . 1 1 8 8 THR H H 1 8.350 . . 1 . . . . . . . . 5524 1 74 . 1 1 8 8 THR CA C 13 61.310 . . 1 . . . . . . . . 5524 1 75 . 1 1 8 8 THR HA H 1 5.280 . . 1 . . . . . . . . 5524 1 76 . 1 1 8 8 THR CB C 13 69.630 . . 1 . . . . . . . . 5524 1 77 . 1 1 8 8 THR HB H 1 3.790 . . 1 . . . . . . . . 5524 1 78 . 1 1 8 8 THR CG2 C 13 20.460 . . 1 . . . . . . . . 5524 1 79 . 1 1 8 8 THR HG21 H 1 1.120 . . 1 . . . . . . . . 5524 1 80 . 1 1 8 8 THR HG22 H 1 1.120 . . 1 . . . . . . . . 5524 1 81 . 1 1 8 8 THR HG23 H 1 1.120 . . 1 . . . . . . . . 5524 1 82 . 1 1 8 8 THR C C 13 175.060 . . 1 . . . . . . . . 5524 1 83 . 1 1 9 9 ILE N N 15 128.350 . . 1 . . . . . . . . 5524 1 84 . 1 1 9 9 ILE H H 1 9.540 . . 1 . . . . . . . . 5524 1 85 . 1 1 9 9 ILE CA C 13 60.170 . . 1 . . . . . . . . 5524 1 86 . 1 1 9 9 ILE HA H 1 4.230 . . 1 . . . . . . . . 5524 1 87 . 1 1 9 9 ILE CB C 13 40.500 . . 1 . . . . . . . . 5524 1 88 . 1 1 9 9 ILE HB H 1 1.760 . . 1 . . . . . . . . 5524 1 89 . 1 1 9 9 ILE CG1 C 13 26.660 . . 2 . . . . . . . . 5524 1 90 . 1 1 9 9 ILE HG13 H 1 1.380 . . 1 . . . . . . . . 5524 1 91 . 1 1 9 9 ILE HG12 H 1 0.970 . . 1 . . . . . . . . 5524 1 92 . 1 1 9 9 ILE CD1 C 13 11.970 . . 1 . . . . . . . . 5524 1 93 . 1 1 9 9 ILE HD11 H 1 0.600 . . 1 . . . . . . . . 5524 1 94 . 1 1 9 9 ILE HD12 H 1 0.600 . . 1 . . . . . . . . 5524 1 95 . 1 1 9 9 ILE HD13 H 1 0.600 . . 1 . . . . . . . . 5524 1 96 . 1 1 9 9 ILE CG2 C 13 15.680 . . 1 . . . . . . . . 5524 1 97 . 1 1 9 9 ILE HG21 H 1 0.800 . . 1 . . . . . . . . 5524 1 98 . 1 1 9 9 ILE HG22 H 1 0.800 . . 1 . . . . . . . . 5524 1 99 . 1 1 9 9 ILE HG23 H 1 0.800 . . 1 . . . . . . . . 5524 1 100 . 1 1 9 9 ILE C C 13 176.130 . . 1 . . . . . . . . 5524 1 101 . 1 1 10 10 ASP N N 15 128.860 . . 1 . . . . . . . . 5524 1 102 . 1 1 10 10 ASP H H 1 9.300 . . 1 . . . . . . . . 5524 1 103 . 1 1 10 10 ASP CA C 13 55.630 . . 1 . . . . . . . . 5524 1 104 . 1 1 10 10 ASP HA H 1 4.220 . . 1 . . . . . . . . 5524 1 105 . 1 1 10 10 ASP CB C 13 39.140 . . 1 . . . . . . . . 5524 1 106 . 1 1 10 10 ASP HB3 H 1 2.930 . . 2 . . . . . . . . 5524 1 107 . 1 1 10 10 ASP HB2 H 1 2.600 . . 2 . . . . . . . . 5524 1 108 . 1 1 10 10 ASP C C 13 176.160 . . 1 . . . . . . . . 5524 1 109 . 1 1 11 11 ASN N N 15 109.100 . . 1 . . . . . . . . 5524 1 110 . 1 1 11 11 ASN H H 1 8.570 . . 1 . . . . . . . . 5524 1 111 . 1 1 11 11 ASN CA C 13 54.650 . . 1 . . . . . . . . 5524 1 112 . 1 1 11 11 ASN HA H 1 4.080 . . 1 . . . . . . . . 5524 1 113 . 1 1 11 11 ASN CB C 13 37.630 . . 1 . . . . . . . . 5524 1 114 . 1 1 11 11 ASN HB3 H 1 2.980 . . 1 . . . . . . . . 5524 1 115 . 1 1 11 11 ASN HB2 H 1 2.980 . . 1 . . . . . . . . 5524 1 116 . 1 1 11 11 ASN ND2 N 15 112.900 . . 1 . . . . . . . . 5524 1 117 . 1 1 11 11 ASN HD21 H 1 6.870 . . 2 . . . . . . . . 5524 1 118 . 1 1 11 11 ASN HD22 H 1 7.510 . . 2 . . . . . . . . 5524 1 119 . 1 1 11 11 ASN C C 13 173.800 . . 1 . . . . . . . . 5524 1 120 . 1 1 12 12 LYS N N 15 120.400 . . 1 . . . . . . . . 5524 1 121 . 1 1 12 12 LYS H H 1 7.910 . . 1 . . . . . . . . 5524 1 122 . 1 1 12 12 LYS CA C 13 54.800 . . 1 . . . . . . . . 5524 1 123 . 1 1 12 12 LYS HA H 1 4.400 . . 1 . . . . . . . . 5524 1 124 . 1 1 12 12 LYS CB C 13 35.670 . . 1 . . . . . . . . 5524 1 125 . 1 1 12 12 LYS HB3 H 1 2.070 . . 2 . . . . . . . . 5524 1 126 . 1 1 12 12 LYS HB2 H 1 1.320 . . 2 . . . . . . . . 5524 1 127 . 1 1 12 12 LYS CD C 13 27.920 . . 1 . . . . . . . . 5524 1 128 . 1 1 12 12 LYS HD3 H 1 1.690 . . 1 . . . . . . . . 5524 1 129 . 1 1 12 12 LYS HD2 H 1 1.690 . . 1 . . . . . . . . 5524 1 130 . 1 1 12 12 LYS CE C 13 41.690 . . 1 . . . . . . . . 5524 1 131 . 1 1 12 12 LYS HE3 H 1 3.090 . . 1 . . . . . . . . 5524 1 132 . 1 1 12 12 LYS HE2 H 1 3.090 . . 1 . . . . . . . . 5524 1 133 . 1 1 12 12 LYS C C 13 173.790 . . 1 . . . . . . . . 5524 1 134 . 1 1 13 13 ASN N N 15 119.620 . . 1 . . . . . . . . 5524 1 135 . 1 1 13 13 ASN H H 1 8.690 . . 1 . . . . . . . . 5524 1 136 . 1 1 13 13 ASN CA C 13 52.610 . . 1 . . . . . . . . 5524 1 137 . 1 1 13 13 ASN HA H 1 5.460 . . 1 . . . . . . . . 5524 1 138 . 1 1 13 13 ASN CB C 13 40.730 . . 1 . . . . . . . . 5524 1 139 . 1 1 13 13 ASN HB3 H 1 2.540 . . 1 . . . . . . . . 5524 1 140 . 1 1 13 13 ASN HB2 H 1 2.540 . . 1 . . . . . . . . 5524 1 141 . 1 1 13 13 ASN ND2 N 15 115.000 . . 1 . . . . . . . . 5524 1 142 . 1 1 13 13 ASN HD21 H 1 6.490 . . 2 . . . . . . . . 5524 1 143 . 1 1 13 13 ASN HD22 H 1 7.870 . . 2 . . . . . . . . 5524 1 144 . 1 1 13 13 ASN C C 13 173.000 . . 1 . . . . . . . . 5524 1 145 . 1 1 14 14 PHE N N 15 118.330 . . 1 . . . . . . . . 5524 1 146 . 1 1 14 14 PHE H H 1 8.660 . . 1 . . . . . . . . 5524 1 147 . 1 1 14 14 PHE CA C 13 56.620 . . 1 . . . . . . . . 5524 1 148 . 1 1 14 14 PHE HA H 1 4.940 . . 1 . . . . . . . . 5524 1 149 . 1 1 14 14 PHE CB C 13 45.500 . . 1 . . . . . . . . 5524 1 150 . 1 1 14 14 PHE HB3 H 1 2.490 . . 2 . . . . . . . . 5524 1 151 . 1 1 14 14 PHE HB2 H 1 2.300 . . 2 . . . . . . . . 5524 1 152 . 1 1 14 14 PHE CD1 C 13 129.170 . . 1 . . . . . . . . 5524 1 153 . 1 1 14 14 PHE HD1 H 1 6.680 . . 1 . . . . . . . . 5524 1 154 . 1 1 14 14 PHE CE1 C 13 129.870 . . 1 . . . . . . . . 5524 1 155 . 1 1 14 14 PHE HE1 H 1 6.880 . . 1 . . . . . . . . 5524 1 156 . 1 1 14 14 PHE CE2 C 13 129.870 . . 1 . . . . . . . . 5524 1 157 . 1 1 14 14 PHE HE2 H 1 6.880 . . 1 . . . . . . . . 5524 1 158 . 1 1 14 14 PHE CD2 C 13 129.170 . . 1 . . . . . . . . 5524 1 159 . 1 1 14 14 PHE HD2 H 1 6.680 . . 1 . . . . . . . . 5524 1 160 . 1 1 14 14 PHE C C 13 174.530 . . 1 . . . . . . . . 5524 1 161 . 1 1 15 15 TYR N N 15 124.750 . . 1 . . . . . . . . 5524 1 162 . 1 1 15 15 TYR H H 1 10.150 . . 1 . . . . . . . . 5524 1 163 . 1 1 15 15 TYR CA C 13 57.450 . . 1 . . . . . . . . 5524 1 164 . 1 1 15 15 TYR HA H 1 4.230 . . 1 . . . . . . . . 5524 1 165 . 1 1 15 15 TYR CB C 13 38.540 . . 1 . . . . . . . . 5524 1 166 . 1 1 15 15 TYR HB3 H 1 1.960 . . 2 . . . . . . . . 5524 1 167 . 1 1 15 15 TYR HB2 H 1 0.890 . . 2 . . . . . . . . 5524 1 168 . 1 1 15 15 TYR CD1 C 13 130.870 . . 1 . . . . . . . . 5524 1 169 . 1 1 15 15 TYR HD1 H 1 6.060 . . 1 . . . . . . . . 5524 1 170 . 1 1 15 15 TYR CE1 C 13 117.270 . . 1 . . . . . . . . 5524 1 171 . 1 1 15 15 TYR HE1 H 1 6.500 . . 1 . . . . . . . . 5524 1 172 . 1 1 15 15 TYR CE2 C 13 117.270 . . 1 . . . . . . . . 5524 1 173 . 1 1 15 15 TYR HE2 H 1 6.500 . . 1 . . . . . . . . 5524 1 174 . 1 1 15 15 TYR CD2 C 13 130.870 . . 1 . . . . . . . . 5524 1 175 . 1 1 15 15 TYR HD2 H 1 6.060 . . 1 . . . . . . . . 5524 1 176 . 1 1 15 15 TYR C C 13 174.580 . . 1 . . . . . . . . 5524 1 177 . 1 1 16 16 PHE N N 15 125.010 . . 1 . . . . . . . . 5524 1 178 . 1 1 16 16 PHE H H 1 8.260 . . 1 . . . . . . . . 5524 1 179 . 1 1 16 16 PHE CA C 13 57.370 . . 1 . . . . . . . . 5524 1 180 . 1 1 16 16 PHE HA H 1 4.590 . . 1 . . . . . . . . 5524 1 181 . 1 1 16 16 PHE CB C 13 41.190 . . 1 . . . . . . . . 5524 1 182 . 1 1 16 16 PHE HB3 H 1 2.570 . . 2 . . . . . . . . 5524 1 183 . 1 1 16 16 PHE HB2 H 1 2.500 . . 2 . . . . . . . . 5524 1 184 . 1 1 16 16 PHE CD1 C 13 129.370 . . 1 . . . . . . . . 5524 1 185 . 1 1 16 16 PHE HD1 H 1 6.690 . . 1 . . . . . . . . 5524 1 186 . 1 1 16 16 PHE CE1 C 13 129.770 . . 1 . . . . . . . . 5524 1 187 . 1 1 16 16 PHE HE1 H 1 6.870 . . 1 . . . . . . . . 5524 1 188 . 1 1 16 16 PHE CE2 C 13 129.770 . . 1 . . . . . . . . 5524 1 189 . 1 1 16 16 PHE HE2 H 1 6.870 . . 1 . . . . . . . . 5524 1 190 . 1 1 16 16 PHE CD2 C 13 129.370 . . 1 . . . . . . . . 5524 1 191 . 1 1 16 16 PHE HD2 H 1 6.690 . . 1 . . . . . . . . 5524 1 192 . 1 1 16 16 PHE C C 13 177.730 . . 1 . . . . . . . . 5524 1 193 . 1 1 17 17 ARG N N 15 120.380 . . 1 . . . . . . . . 5524 1 194 . 1 1 17 17 ARG H H 1 8.660 . . 1 . . . . . . . . 5524 1 195 . 1 1 17 17 ARG CA C 13 55.860 . . 1 . . . . . . . . 5524 1 196 . 1 1 17 17 ARG HA H 1 4.700 . . 1 . . . . . . . . 5524 1 197 . 1 1 17 17 ARG CB C 13 32.490 . . 1 . . . . . . . . 5524 1 198 . 1 1 17 17 ARG HB3 H 1 1.740 . . 2 . . . . . . . . 5524 1 199 . 1 1 17 17 ARG HB2 H 1 1.470 . . 2 . . . . . . . . 5524 1 200 . 1 1 17 17 ARG CG C 13 26.930 . . 1 . . . . . . . . 5524 1 201 . 1 1 17 17 ARG HG3 H 1 1.580 . . 2 . . . . . . . . 5524 1 202 . 1 1 17 17 ARG HG2 H 1 1.450 . . 2 . . . . . . . . 5524 1 203 . 1 1 17 17 ARG CD C 13 42.970 . . 1 . . . . . . . . 5524 1 204 . 1 1 17 17 ARG HD3 H 1 3.160 . . 1 . . . . . . . . 5524 1 205 . 1 1 17 17 ARG HD2 H 1 3.160 . . 1 . . . . . . . . 5524 1 206 . 1 1 17 17 ARG NE N 15 84.230 . . 1 . . . . . . . . 5524 1 207 . 1 1 17 17 ARG HE H 1 7.150 . . 1 . . . . . . . . 5524 1 208 . 1 1 17 17 ARG C C 13 176.190 . . 1 . . . . . . . . 5524 1 209 . 1 1 18 18 ASN N N 15 126.810 . . 1 . . . . . . . . 5524 1 210 . 1 1 18 18 ASN H H 1 9.410 . . 1 . . . . . . . . 5524 1 211 . 1 1 18 18 ASN CA C 13 53.820 . . 1 . . . . . . . . 5524 1 212 . 1 1 18 18 ASN HA H 1 4.200 . . 1 . . . . . . . . 5524 1 213 . 1 1 18 18 ASN CB C 13 37.320 . . 1 . . . . . . . . 5524 1 214 . 1 1 18 18 ASN HB3 H 1 3.050 . . 2 . . . . . . . . 5524 1 215 . 1 1 18 18 ASN HB2 H 1 2.750 . . 2 . . . . . . . . 5524 1 216 . 1 1 18 18 ASN ND2 N 15 112.600 . . 1 . . . . . . . . 5524 1 217 . 1 1 18 18 ASN HD21 H 1 6.900 . . 2 . . . . . . . . 5524 1 218 . 1 1 18 18 ASN HD22 H 1 7.600 . . 2 . . . . . . . . 5524 1 219 . 1 1 18 18 ASN C C 13 175.250 . . 1 . . . . . . . . 5524 1 220 . 1 1 19 19 GLY N N 15 102.140 . . 1 . . . . . . . . 5524 1 221 . 1 1 19 19 GLY H H 1 9.090 . . 1 . . . . . . . . 5524 1 222 . 1 1 19 19 GLY CA C 13 45.570 . . 1 . . . . . . . . 5524 1 223 . 1 1 19 19 GLY HA3 H 1 4.210 . . 2 . . . . . . . . 5524 1 224 . 1 1 19 19 GLY HA2 H 1 3.580 . . 2 . . . . . . . . 5524 1 225 . 1 1 19 19 GLY C C 13 173.500 . . 1 . . . . . . . . 5524 1 226 . 1 1 20 20 LEU N N 15 120.640 . . 1 . . . . . . . . 5524 1 227 . 1 1 20 20 LEU H H 1 7.750 . . 1 . . . . . . . . 5524 1 228 . 1 1 20 20 LEU CA C 13 50.860 . . 1 . . . . . . . . 5524 1 229 . 1 1 20 20 LEU HA H 1 5.000 . . 1 . . . . . . . . 5524 1 230 . 1 1 20 20 LEU CB C 13 43.300 . . 1 . . . . . . . . 5524 1 231 . 1 1 20 20 LEU HB3 H 1 1.560 . . 2 . . . . . . . . 5524 1 232 . 1 1 20 20 LEU HB2 H 1 1.390 . . 2 . . . . . . . . 5524 1 233 . 1 1 20 20 LEU CG C 13 25.670 . . 1 . . . . . . . . 5524 1 234 . 1 1 20 20 LEU HG H 1 1.560 . . 1 . . . . . . . . 5524 1 235 . 1 1 20 20 LEU CD1 C 13 21.970 . . 1 . . . . . . . . 5524 1 236 . 1 1 20 20 LEU HD11 H 1 0.860 . . 2 . . . . . . . . 5524 1 237 . 1 1 20 20 LEU HD12 H 1 0.860 . . 2 . . . . . . . . 5524 1 238 . 1 1 20 20 LEU HD13 H 1 0.860 . . 2 . . . . . . . . 5524 1 239 . 1 1 20 20 LEU CD2 C 13 23.970 . . 1 . . . . . . . . 5524 1 240 . 1 1 20 20 LEU HD21 H 1 0.920 . . 2 . . . . . . . . 5524 1 241 . 1 1 20 20 LEU HD22 H 1 0.920 . . 2 . . . . . . . . 5524 1 242 . 1 1 20 20 LEU HD23 H 1 0.920 . . 2 . . . . . . . . 5524 1 243 . 1 1 20 20 LEU C C 13 175.390 . . 1 . . . . . . . . 5524 1 244 . 1 1 21 21 PRO CA C 13 62.820 . . 1 . . . . . . . . 5524 1 245 . 1 1 21 21 PRO HA H 1 3.800 . . 1 . . . . . . . . 5524 1 246 . 1 1 21 21 PRO CB C 13 32.330 . . 1 . . . . . . . . 5524 1 247 . 1 1 21 21 PRO HB3 H 1 2.050 . . 2 . . . . . . . . 5524 1 248 . 1 1 21 21 PRO HB2 H 1 1.850 . . 2 . . . . . . . . 5524 1 249 . 1 1 21 21 PRO CG C 13 26.160 . . 1 . . . . . . . . 5524 1 250 . 1 1 21 21 PRO HG3 H 1 1.930 . . 2 . . . . . . . . 5524 1 251 . 1 1 21 21 PRO HG2 H 1 1.420 . . 2 . . . . . . . . 5524 1 252 . 1 1 21 21 PRO CD C 13 50.480 . . 1 . . . . . . . . 5524 1 253 . 1 1 21 21 PRO HD3 H 1 3.550 . . 1 . . . . . . . . 5524 1 254 . 1 1 21 21 PRO HD2 H 1 3.550 . . 1 . . . . . . . . 5524 1 255 . 1 1 21 21 PRO C C 13 176.100 . . 1 . . . . . . . . 5524 1 256 . 1 1 22 22 GLN N N 15 122.440 . . 1 . . . . . . . . 5524 1 257 . 1 1 22 22 GLN H H 1 8.690 . . 1 . . . . . . . . 5524 1 258 . 1 1 22 22 GLN CA C 13 53.140 . . 1 . . . . . . . . 5524 1 259 . 1 1 22 22 GLN HA H 1 4.430 . . 1 . . . . . . . . 5524 1 260 . 1 1 22 22 GLN CB C 13 32.110 . . 1 . . . . . . . . 5524 1 261 . 1 1 22 22 GLN HB3 H 1 2.060 . . 2 . . . . . . . . 5524 1 262 . 1 1 22 22 GLN HB2 H 1 1.640 . . 2 . . . . . . . . 5524 1 263 . 1 1 22 22 GLN NE2 N 15 116.900 . . 1 . . . . . . . . 5524 1 264 . 1 1 22 22 GLN HE21 H 1 6.940 . . 2 . . . . . . . . 5524 1 265 . 1 1 22 22 GLN HE22 H 1 7.170 . . 2 . . . . . . . . 5524 1 266 . 1 1 22 22 GLN C C 13 174.920 . . 1 . . . . . . . . 5524 1 267 . 1 1 23 23 ILE N N 15 118.840 . . 1 . . . . . . . . 5524 1 268 . 1 1 23 23 ILE H H 1 8.110 . . 1 . . . . . . . . 5524 1 269 . 1 1 23 23 ILE CA C 13 58.280 . . 1 . . . . . . . . 5524 1 270 . 1 1 23 23 ILE HA H 1 4.650 . . 1 . . . . . . . . 5524 1 271 . 1 1 23 23 ILE CB C 13 38.920 . . 1 . . . . . . . . 5524 1 272 . 1 1 23 23 ILE HB H 1 1.820 . . 1 . . . . . . . . 5524 1 273 . 1 1 23 23 ILE CG1 C 13 27.450 . . 2 . . . . . . . . 5524 1 274 . 1 1 23 23 ILE HG13 H 1 1.390 . . 1 . . . . . . . . 5524 1 275 . 1 1 23 23 ILE HG12 H 1 1.100 . . 1 . . . . . . . . 5524 1 276 . 1 1 23 23 ILE CD1 C 13 12.380 . . 1 . . . . . . . . 5524 1 277 . 1 1 23 23 ILE HD11 H 1 0.710 . . 1 . . . . . . . . 5524 1 278 . 1 1 23 23 ILE HD12 H 1 0.710 . . 1 . . . . . . . . 5524 1 279 . 1 1 23 23 ILE HD13 H 1 0.710 . . 1 . . . . . . . . 5524 1 280 . 1 1 23 23 ILE CG2 C 13 17.100 . . 1 . . . . . . . . 5524 1 281 . 1 1 23 23 ILE HG21 H 1 0.990 . . 1 . . . . . . . . 5524 1 282 . 1 1 23 23 ILE HG22 H 1 0.990 . . 1 . . . . . . . . 5524 1 283 . 1 1 23 23 ILE HG23 H 1 0.990 . . 1 . . . . . . . . 5524 1 284 . 1 1 23 23 ILE C C 13 176.890 . . 1 . . . . . . . . 5524 1 285 . 1 1 24 24 GLY N N 15 114.220 . . 1 . . . . . . . . 5524 1 286 . 1 1 24 24 GLY H H 1 9.650 . . 1 . . . . . . . . 5524 1 287 . 1 1 24 24 GLY CA C 13 43.980 . . 1 . . . . . . . . 5524 1 288 . 1 1 24 24 GLY HA3 H 1 4.150 . . 2 . . . . . . . . 5524 1 289 . 1 1 24 24 GLY HA2 H 1 3.440 . . 2 . . . . . . . . 5524 1 290 . 1 1 24 24 GLY C C 13 170.480 . . 1 . . . . . . . . 5524 1 291 . 1 1 25 25 VAL N N 15 121.410 . . 1 . . . . . . . . 5524 1 292 . 1 1 25 25 VAL H H 1 7.470 . . 1 . . . . . . . . 5524 1 293 . 1 1 25 25 VAL CA C 13 60.480 . . 1 . . . . . . . . 5524 1 294 . 1 1 25 25 VAL HA H 1 5.090 . . 1 . . . . . . . . 5524 1 295 . 1 1 25 25 VAL CB C 13 31.880 . . 1 . . . . . . . . 5524 1 296 . 1 1 25 25 VAL HB H 1 1.080 . . 1 . . . . . . . . 5524 1 297 . 1 1 25 25 VAL CG2 C 13 19.290 . . 1 . . . . . . . . 5524 1 298 . 1 1 25 25 VAL HG21 H 1 0.360 . . 2 . . . . . . . . 5524 1 299 . 1 1 25 25 VAL HG22 H 1 0.360 . . 2 . . . . . . . . 5524 1 300 . 1 1 25 25 VAL HG23 H 1 0.360 . . 2 . . . . . . . . 5524 1 301 . 1 1 25 25 VAL CG1 C 13 19.290 . . 1 . . . . . . . . 5524 1 302 . 1 1 25 25 VAL HG11 H 1 -0.290 . . 2 . . . . . . . . 5524 1 303 . 1 1 25 25 VAL HG12 H 1 -0.290 . . 2 . . . . . . . . 5524 1 304 . 1 1 25 25 VAL HG13 H 1 -0.290 . . 2 . . . . . . . . 5524 1 305 . 1 1 25 25 VAL C C 13 175.650 . . 1 . . . . . . . . 5524 1 306 . 1 1 26 26 PHE N N 15 121.930 . . 1 . . . . . . . . 5524 1 307 . 1 1 26 26 PHE H H 1 8.080 . . 1 . . . . . . . . 5524 1 308 . 1 1 26 26 PHE CA C 13 55.330 . . 1 . . . . . . . . 5524 1 309 . 1 1 26 26 PHE HA H 1 4.990 . . 1 . . . . . . . . 5524 1 310 . 1 1 26 26 PHE CB C 13 42.320 . . 1 . . . . . . . . 5524 1 311 . 1 1 26 26 PHE HB3 H 1 2.020 . . 1 . . . . . . . . 5524 1 312 . 1 1 26 26 PHE HB2 H 1 2.020 . . 1 . . . . . . . . 5524 1 313 . 1 1 26 26 PHE CD1 C 13 131.370 . . 1 . . . . . . . . 5524 1 314 . 1 1 26 26 PHE HD1 H 1 6.860 . . 1 . . . . . . . . 5524 1 315 . 1 1 26 26 PHE CD2 C 13 131.370 . . 1 . . . . . . . . 5524 1 316 . 1 1 26 26 PHE HD2 H 1 6.860 . . 1 . . . . . . . . 5524 1 317 . 1 1 26 26 PHE C C 13 174.120 . . 1 . . . . . . . . 5524 1 318 . 1 1 27 27 LYS N N 15 122.950 . . 1 . . . . . . . . 5524 1 319 . 1 1 27 27 LYS H H 1 8.770 . . 1 . . . . . . . . 5524 1 320 . 1 1 27 27 LYS CA C 13 56.160 . . 1 . . . . . . . . 5524 1 321 . 1 1 27 27 LYS HA H 1 3.680 . . 1 . . . . . . . . 5524 1 322 . 1 1 27 27 LYS CB C 13 31.880 . . 1 . . . . . . . . 5524 1 323 . 1 1 27 27 LYS HB3 H 1 1.490 . . 2 . . . . . . . . 5524 1 324 . 1 1 27 27 LYS HB2 H 1 0.630 . . 2 . . . . . . . . 5524 1 325 . 1 1 27 27 LYS CG C 13 23.770 . . 1 . . . . . . . . 5524 1 326 . 1 1 27 27 LYS HG3 H 1 0.980 . . 2 . . . . . . . . 5524 1 327 . 1 1 27 27 LYS HG2 H 1 0.250 . . 2 . . . . . . . . 5524 1 328 . 1 1 27 27 LYS CD C 13 27.970 . . 1 . . . . . . . . 5524 1 329 . 1 1 27 27 LYS HD3 H 1 1.230 . . 1 . . . . . . . . 5524 1 330 . 1 1 27 27 LYS HD2 H 1 1.230 . . 1 . . . . . . . . 5524 1 331 . 1 1 27 27 LYS CE C 13 40.910 . . 1 . . . . . . . . 5524 1 332 . 1 1 27 27 LYS HE3 H 1 2.700 . . 1 . . . . . . . . 5524 1 333 . 1 1 27 27 LYS HE2 H 1 2.700 . . 1 . . . . . . . . 5524 1 334 . 1 1 27 27 LYS C C 13 176.300 . . 1 . . . . . . . . 5524 1 335 . 1 1 28 28 GLY N N 15 114.990 . . 1 . . . . . . . . 5524 1 336 . 1 1 28 28 GLY H H 1 7.640 . . 1 . . . . . . . . 5524 1 337 . 1 1 28 28 GLY CA C 13 43.750 . . 1 . . . . . . . . 5524 1 338 . 1 1 28 28 GLY HA3 H 1 4.170 . . 2 . . . . . . . . 5524 1 339 . 1 1 28 28 GLY HA2 H 1 3.180 . . 2 . . . . . . . . 5524 1 340 . 1 1 28 28 GLY C C 13 175.150 . . 1 . . . . . . . . 5524 1 341 . 1 1 29 29 SER N N 15 114.730 . . 1 . . . . . . . . 5524 1 342 . 1 1 29 29 SER H H 1 6.260 . . 1 . . . . . . . . 5524 1 343 . 1 1 29 29 SER CA C 13 59.790 . . 1 . . . . . . . . 5524 1 344 . 1 1 29 29 SER HA H 1 4.050 . . 1 . . . . . . . . 5524 1 345 . 1 1 29 29 SER CB C 13 62.520 . . 1 . . . . . . . . 5524 1 346 . 1 1 29 29 SER HB3 H 1 3.840 . . 2 . . . . . . . . 5524 1 347 . 1 1 29 29 SER HB2 H 1 3.710 . . 2 . . . . . . . . 5524 1 348 . 1 1 29 29 SER C C 13 172.990 . . 1 . . . . . . . . 5524 1 349 . 1 1 30 30 ASN N N 15 118.590 . . 1 . . . . . . . . 5524 1 350 . 1 1 30 30 ASN H H 1 8.680 . . 1 . . . . . . . . 5524 1 351 . 1 1 30 30 ASN CA C 13 52.080 . . 1 . . . . . . . . 5524 1 352 . 1 1 30 30 ASN HA H 1 4.900 . . 1 . . . . . . . . 5524 1 353 . 1 1 30 30 ASN CB C 13 39.600 . . 1 . . . . . . . . 5524 1 354 . 1 1 30 30 ASN HB3 H 1 2.820 . . 2 . . . . . . . . 5524 1 355 . 1 1 30 30 ASN HB2 H 1 2.380 . . 2 . . . . . . . . 5524 1 356 . 1 1 30 30 ASN ND2 N 15 114.500 . . 1 . . . . . . . . 5524 1 357 . 1 1 30 30 ASN HD21 H 1 6.940 . . 2 . . . . . . . . 5524 1 358 . 1 1 30 30 ASN HD22 H 1 7.640 . . 2 . . . . . . . . 5524 1 359 . 1 1 30 30 ASN C C 13 174.530 . . 1 . . . . . . . . 5524 1 360 . 1 1 31 31 GLY N N 15 104.970 . . 1 . . . . . . . . 5524 1 361 . 1 1 31 31 GLY H H 1 7.280 . . 1 . . . . . . . . 5524 1 362 . 1 1 31 31 GLY CA C 13 43.300 . . 1 . . . . . . . . 5524 1 363 . 1 1 31 31 GLY HA3 H 1 4.430 . . 2 . . . . . . . . 5524 1 364 . 1 1 31 31 GLY HA2 H 1 3.440 . . 2 . . . . . . . . 5524 1 365 . 1 1 31 31 GLY C C 13 174.940 . . 1 . . . . . . . . 5524 1 366 . 1 1 32 32 PHE N N 15 121.670 . . 1 . . . . . . . . 5524 1 367 . 1 1 32 32 PHE H H 1 9.380 . . 1 . . . . . . . . 5524 1 368 . 1 1 32 32 PHE CA C 13 58.810 . . 1 . . . . . . . . 5524 1 369 . 1 1 32 32 PHE HA H 1 4.770 . . 1 . . . . . . . . 5524 1 370 . 1 1 32 32 PHE CB C 13 40.280 . . 1 . . . . . . . . 5524 1 371 . 1 1 32 32 PHE HB3 H 1 2.710 . . 2 . . . . . . . . 5524 1 372 . 1 1 32 32 PHE HB2 H 1 2.290 . . 2 . . . . . . . . 5524 1 373 . 1 1 32 32 PHE CD1 C 13 130.470 . . 1 . . . . . . . . 5524 1 374 . 1 1 32 32 PHE HD1 H 1 6.900 . . 1 . . . . . . . . 5524 1 375 . 1 1 32 32 PHE CE1 C 13 130.770 . . 1 . . . . . . . . 5524 1 376 . 1 1 32 32 PHE HE1 H 1 7.260 . . 1 . . . . . . . . 5524 1 377 . 1 1 32 32 PHE CE2 C 13 130.770 . . 1 . . . . . . . . 5524 1 378 . 1 1 32 32 PHE HE2 H 1 7.260 . . 1 . . . . . . . . 5524 1 379 . 1 1 32 32 PHE CD2 C 13 130.470 . . 1 . . . . . . . . 5524 1 380 . 1 1 32 32 PHE HD2 H 1 6.900 . . 1 . . . . . . . . 5524 1 381 . 1 1 32 32 PHE C C 13 175.510 . . 1 . . . . . . . . 5524 1 382 . 1 1 33 33 GLU N N 15 121.670 . . 1 . . . . . . . . 5524 1 383 . 1 1 33 33 GLU H H 1 8.270 . . 1 . . . . . . . . 5524 1 384 . 1 1 33 33 GLU CA C 13 54.570 . . 1 . . . . . . . . 5524 1 385 . 1 1 33 33 GLU HA H 1 4.790 . . 1 . . . . . . . . 5524 1 386 . 1 1 33 33 GLU CB C 13 32.860 . . 1 . . . . . . . . 5524 1 387 . 1 1 33 33 GLU HB3 H 1 1.590 . . 1 . . . . . . . . 5524 1 388 . 1 1 33 33 GLU HB2 H 1 1.590 . . 1 . . . . . . . . 5524 1 389 . 1 1 33 33 GLU C C 13 173.000 . . 1 . . . . . . . . 5524 1 390 . 1 1 34 34 TYR N N 15 119.870 . . 1 . . . . . . . . 5524 1 391 . 1 1 34 34 TYR H H 1 8.750 . . 1 . . . . . . . . 5524 1 392 . 1 1 34 34 TYR CA C 13 53.070 . . 1 . . . . . . . . 5524 1 393 . 1 1 34 34 TYR HA H 1 4.880 . . 1 . . . . . . . . 5524 1 394 . 1 1 34 34 TYR CB C 13 35.970 . . 1 . . . . . . . . 5524 1 395 . 1 1 34 34 TYR HB3 H 1 2.310 . . 2 . . . . . . . . 5524 1 396 . 1 1 34 34 TYR HB2 H 1 2.020 . . 2 . . . . . . . . 5524 1 397 . 1 1 34 34 TYR CD1 C 13 129.670 . . 1 . . . . . . . . 5524 1 398 . 1 1 34 34 TYR HD1 H 1 5.950 . . 1 . . . . . . . . 5524 1 399 . 1 1 34 34 TYR CE1 C 13 116.570 . . 1 . . . . . . . . 5524 1 400 . 1 1 34 34 TYR HE1 H 1 6.130 . . 1 . . . . . . . . 5524 1 401 . 1 1 34 34 TYR CE2 C 13 116.570 . . 1 . . . . . . . . 5524 1 402 . 1 1 34 34 TYR HE2 H 1 6.130 . . 1 . . . . . . . . 5524 1 403 . 1 1 34 34 TYR CD2 C 13 129.670 . . 1 . . . . . . . . 5524 1 404 . 1 1 34 34 TYR HD2 H 1 5.950 . . 1 . . . . . . . . 5524 1 405 . 1 1 34 34 TYR C C 13 172.970 . . 1 . . . . . . . . 5524 1 406 . 1 1 35 35 PHE N N 15 129.130 . . 1 . . . . . . . . 5524 1 407 . 1 1 35 35 PHE H H 1 8.820 . . 1 . . . . . . . . 5524 1 408 . 1 1 35 35 PHE CA C 13 57.770 . . 1 . . . . . . . . 5524 1 409 . 1 1 35 35 PHE HA H 1 3.880 . . 1 . . . . . . . . 5524 1 410 . 1 1 35 35 PHE CB C 13 36.870 . . 1 . . . . . . . . 5524 1 411 . 1 1 35 35 PHE HB3 H 1 3.400 . . 2 . . . . . . . . 5524 1 412 . 1 1 35 35 PHE HB2 H 1 3.230 . . 2 . . . . . . . . 5524 1 413 . 1 1 35 35 PHE CD1 C 13 133.270 . . 1 . . . . . . . . 5524 1 414 . 1 1 35 35 PHE HD1 H 1 7.840 . . 1 . . . . . . . . 5524 1 415 . 1 1 35 35 PHE CD2 C 13 133.270 . . 1 . . . . . . . . 5524 1 416 . 1 1 35 35 PHE HD2 H 1 7.840 . . 1 . . . . . . . . 5524 1 417 . 1 1 35 35 PHE C C 13 174.720 . . 1 . . . . . . . . 5524 1 418 . 1 1 36 36 ALA N N 15 125.270 . . 1 . . . . . . . . 5524 1 419 . 1 1 36 36 ALA H H 1 7.110 . . 1 . . . . . . . . 5524 1 420 . 1 1 36 36 ALA CA C 13 51.020 . . 1 . . . . . . . . 5524 1 421 . 1 1 36 36 ALA HA H 1 4.230 . . 1 . . . . . . . . 5524 1 422 . 1 1 36 36 ALA CB C 13 20.000 . . 1 . . . . . . . . 5524 1 423 . 1 1 36 36 ALA HB1 H 1 0.440 . . 1 . . . . . . . . 5524 1 424 . 1 1 36 36 ALA HB2 H 1 0.440 . . 1 . . . . . . . . 5524 1 425 . 1 1 36 36 ALA HB3 H 1 0.440 . . 1 . . . . . . . . 5524 1 426 . 1 1 36 36 ALA C C 13 175.630 . . 1 . . . . . . . . 5524 1 427 . 1 1 37 37 PRO CA C 13 61.910 . . 1 . . . . . . . . 5524 1 428 . 1 1 37 37 PRO HA H 1 4.290 . . 1 . . . . . . . . 5524 1 429 . 1 1 37 37 PRO CB C 13 31.880 . . 1 . . . . . . . . 5524 1 430 . 1 1 37 37 PRO HB3 H 1 2.470 . . 2 . . . . . . . . 5524 1 431 . 1 1 37 37 PRO HB2 H 1 1.630 . . 2 . . . . . . . . 5524 1 432 . 1 1 37 37 PRO CG C 13 26.930 . . 1 . . . . . . . . 5524 1 433 . 1 1 37 37 PRO HG3 H 1 2.100 . . 2 . . . . . . . . 5524 1 434 . 1 1 37 37 PRO HG2 H 1 2.000 . . 2 . . . . . . . . 5524 1 435 . 1 1 37 37 PRO CD C 13 50.330 . . 1 . . . . . . . . 5524 1 436 . 1 1 37 37 PRO HD3 H 1 3.680 . . 2 . . . . . . . . 5524 1 437 . 1 1 37 37 PRO HD2 H 1 3.500 . . 2 . . . . . . . . 5524 1 438 . 1 1 37 37 PRO C C 13 178.190 . . 1 . . . . . . . . 5524 1 439 . 1 1 38 38 ALA N N 15 127.580 . . 1 . . . . . . . . 5524 1 440 . 1 1 38 38 ALA H H 1 9.360 . . 1 . . . . . . . . 5524 1 441 . 1 1 38 38 ALA CA C 13 52.610 . . 1 . . . . . . . . 5524 1 442 . 1 1 38 38 ALA HA H 1 3.890 . . 1 . . . . . . . . 5524 1 443 . 1 1 38 38 ALA CB C 13 18.790 . . 1 . . . . . . . . 5524 1 444 . 1 1 38 38 ALA HB1 H 1 1.400 . . 1 . . . . . . . . 5524 1 445 . 1 1 38 38 ALA HB2 H 1 1.400 . . 1 . . . . . . . . 5524 1 446 . 1 1 38 38 ALA HB3 H 1 1.400 . . 1 . . . . . . . . 5524 1 447 . 1 1 38 38 ALA C C 13 177.540 . . 1 . . . . . . . . 5524 1 448 . 1 1 39 39 ASN N N 15 113.700 . . 1 . . . . . . . . 5524 1 449 . 1 1 39 39 ASN H H 1 8.720 . . 1 . . . . . . . . 5524 1 450 . 1 1 39 39 ASN CA C 13 54.650 . . 1 . . . . . . . . 5524 1 451 . 1 1 39 39 ASN HA H 1 4.030 . . 1 . . . . . . . . 5524 1 452 . 1 1 39 39 ASN CB C 13 36.490 . . 1 . . . . . . . . 5524 1 453 . 1 1 39 39 ASN HB3 H 1 3.030 . . 2 . . . . . . . . 5524 1 454 . 1 1 39 39 ASN HB2 H 1 2.870 . . 2 . . . . . . . . 5524 1 455 . 1 1 39 39 ASN ND2 N 15 111.800 . . 1 . . . . . . . . 5524 1 456 . 1 1 39 39 ASN HD21 H 1 6.790 . . 2 . . . . . . . . 5524 1 457 . 1 1 39 39 ASN HD22 H 1 7.510 . . 2 . . . . . . . . 5524 1 458 . 1 1 39 39 ASN C C 13 174.840 . . 1 . . . . . . . . 5524 1 459 . 1 1 40 40 THR N N 15 118.840 . . 1 . . . . . . . . 5524 1 460 . 1 1 40 40 THR H H 1 9.090 . . 1 . . . . . . . . 5524 1 461 . 1 1 40 40 THR CA C 13 66.150 . . 1 . . . . . . . . 5524 1 462 . 1 1 40 40 THR HA H 1 4.020 . . 1 . . . . . . . . 5524 1 463 . 1 1 40 40 THR CB C 13 67.960 . . 1 . . . . . . . . 5524 1 464 . 1 1 40 40 THR HB H 1 3.800 . . 1 . . . . . . . . 5524 1 465 . 1 1 40 40 THR CG2 C 13 20.270 . . 1 . . . . . . . . 5524 1 466 . 1 1 40 40 THR HG21 H 1 1.130 . . 1 . . . . . . . . 5524 1 467 . 1 1 40 40 THR HG22 H 1 1.130 . . 1 . . . . . . . . 5524 1 468 . 1 1 40 40 THR HG23 H 1 1.130 . . 1 . . . . . . . . 5524 1 469 . 1 1 40 40 THR C C 13 175.330 . . 1 . . . . . . . . 5524 1 470 . 1 1 41 41 ASP N N 15 120.640 . . 1 . . . . . . . . 5524 1 471 . 1 1 41 41 ASP H H 1 8.790 . . 1 . . . . . . . . 5524 1 472 . 1 1 41 41 ASP CA C 13 54.350 . . 1 . . . . . . . . 5524 1 473 . 1 1 41 41 ASP HA H 1 4.650 . . 1 . . . . . . . . 5524 1 474 . 1 1 41 41 ASP CB C 13 45.350 . . 1 . . . . . . . . 5524 1 475 . 1 1 41 41 ASP HB3 H 1 2.510 . . 2 . . . . . . . . 5524 1 476 . 1 1 41 41 ASP HB2 H 1 2.380 . . 2 . . . . . . . . 5524 1 477 . 1 1 41 41 ASP C C 13 174.690 . . 1 . . . . . . . . 5524 1 478 . 1 1 42 42 ALA N N 15 127.580 . . 1 . . . . . . . . 5524 1 479 . 1 1 42 42 ALA H H 1 8.760 . . 1 . . . . . . . . 5524 1 480 . 1 1 42 42 ALA CA C 13 52.750 . . 1 . . . . . . . . 5524 1 481 . 1 1 42 42 ALA HA H 1 3.880 . . 1 . . . . . . . . 5524 1 482 . 1 1 42 42 ALA CB C 13 16.670 . . 1 . . . . . . . . 5524 1 483 . 1 1 42 42 ALA HB1 H 1 1.290 . . 1 . . . . . . . . 5524 1 484 . 1 1 42 42 ALA HB2 H 1 1.290 . . 1 . . . . . . . . 5524 1 485 . 1 1 42 42 ALA HB3 H 1 1.290 . . 1 . . . . . . . . 5524 1 486 . 1 1 42 42 ALA C C 13 176.900 . . 1 . . . . . . . . 5524 1 487 . 1 1 43 43 ASN N N 15 112.160 . . 1 . . . . . . . . 5524 1 488 . 1 1 43 43 ASN H H 1 8.900 . . 1 . . . . . . . . 5524 1 489 . 1 1 43 43 ASN CA C 13 53.440 . . 1 . . . . . . . . 5524 1 490 . 1 1 43 43 ASN HA H 1 4.650 . . 1 . . . . . . . . 5524 1 491 . 1 1 43 43 ASN CB C 13 37.180 . . 1 . . . . . . . . 5524 1 492 . 1 1 43 43 ASN HB3 H 1 2.990 . . 2 . . . . . . . . 5524 1 493 . 1 1 43 43 ASN HB2 H 1 2.750 . . 2 . . . . . . . . 5524 1 494 . 1 1 43 43 ASN ND2 N 15 111.610 . . 1 . . . . . . . . 5524 1 495 . 1 1 43 43 ASN HD21 H 1 6.790 . . 2 . . . . . . . . 5524 1 496 . 1 1 43 43 ASN HD22 H 1 7.420 . . 2 . . . . . . . . 5524 1 497 . 1 1 43 43 ASN C C 13 175.830 . . 1 . . . . . . . . 5524 1 498 . 1 1 44 44 ASN N N 15 114.470 . . 1 . . . . . . . . 5524 1 499 . 1 1 44 44 ASN H H 1 7.760 . . 1 . . . . . . . . 5524 1 500 . 1 1 44 44 ASN CA C 13 55.410 . . 1 . . . . . . . . 5524 1 501 . 1 1 44 44 ASN HA H 1 4.330 . . 1 . . . . . . . . 5524 1 502 . 1 1 44 44 ASN CB C 13 38.230 . . 1 . . . . . . . . 5524 1 503 . 1 1 44 44 ASN HB3 H 1 2.960 . . 2 . . . . . . . . 5524 1 504 . 1 1 44 44 ASN HB2 H 1 2.250 . . 2 . . . . . . . . 5524 1 505 . 1 1 44 44 ASN ND2 N 15 119.700 . . 1 . . . . . . . . 5524 1 506 . 1 1 44 44 ASN HD21 H 1 6.800 . . 1 . . . . . . . . 5524 1 507 . 1 1 44 44 ASN HD22 H 1 6.800 . . 1 . . . . . . . . 5524 1 508 . 1 1 44 44 ASN C C 13 175.450 . . 1 . . . . . . . . 5524 1 509 . 1 1 45 45 ILE N N 15 120.130 . . 1 . . . . . . . . 5524 1 510 . 1 1 45 45 ILE H H 1 8.130 . . 1 . . . . . . . . 5524 1 511 . 1 1 45 45 ILE CA C 13 60.020 . . 1 . . . . . . . . 5524 1 512 . 1 1 45 45 ILE HA H 1 4.310 . . 1 . . . . . . . . 5524 1 513 . 1 1 45 45 ILE CB C 13 39.070 . . 1 . . . . . . . . 5524 1 514 . 1 1 45 45 ILE HB H 1 2.050 . . 1 . . . . . . . . 5524 1 515 . 1 1 45 45 ILE CG1 C 13 26.930 . . 2 . . . . . . . . 5524 1 516 . 1 1 45 45 ILE HG13 H 1 1.700 . . 1 . . . . . . . . 5524 1 517 . 1 1 45 45 ILE HG12 H 1 1.470 . . 1 . . . . . . . . 5524 1 518 . 1 1 45 45 ILE CD1 C 13 12.470 . . 1 . . . . . . . . 5524 1 519 . 1 1 45 45 ILE HD11 H 1 1.040 . . 1 . . . . . . . . 5524 1 520 . 1 1 45 45 ILE HD12 H 1 1.040 . . 1 . . . . . . . . 5524 1 521 . 1 1 45 45 ILE HD13 H 1 1.040 . . 1 . . . . . . . . 5524 1 522 . 1 1 45 45 ILE CG2 C 13 16.570 . . 1 . . . . . . . . 5524 1 523 . 1 1 45 45 ILE HG21 H 1 1.210 . . 1 . . . . . . . . 5524 1 524 . 1 1 45 45 ILE HG22 H 1 1.210 . . 1 . . . . . . . . 5524 1 525 . 1 1 45 45 ILE HG23 H 1 1.210 . . 1 . . . . . . . . 5524 1 526 . 1 1 45 45 ILE C C 13 176.810 . . 1 . . . . . . . . 5524 1 527 . 1 1 46 46 GLU N N 15 126.550 . . 1 . . . . . . . . 5524 1 528 . 1 1 46 46 GLU H H 1 8.860 . . 1 . . . . . . . . 5524 1 529 . 1 1 46 46 GLU CA C 13 58.810 . . 1 . . . . . . . . 5524 1 530 . 1 1 46 46 GLU HA H 1 3.930 . . 1 . . . . . . . . 5524 1 531 . 1 1 46 46 GLU CB C 13 29.530 . . 1 . . . . . . . . 5524 1 532 . 1 1 46 46 GLU HB3 H 1 2.140 . . 2 . . . . . . . . 5524 1 533 . 1 1 46 46 GLU HB2 H 1 1.980 . . 2 . . . . . . . . 5524 1 534 . 1 1 46 46 GLU HG3 H 1 2.130 . . 2 . . . . . . . . 5524 1 535 . 1 1 46 46 GLU HG2 H 1 1.990 . . 2 . . . . . . . . 5524 1 536 . 1 1 46 46 GLU C C 13 176.300 . . 1 . . . . . . . . 5524 1 537 . 1 1 47 47 GLY N N 15 114.990 . . 1 . . . . . . . . 5524 1 538 . 1 1 47 47 GLY H H 1 8.980 . . 1 . . . . . . . . 5524 1 539 . 1 1 47 47 GLY CA C 13 44.510 . . 1 . . . . . . . . 5524 1 540 . 1 1 47 47 GLY HA3 H 1 4.240 . . 2 . . . . . . . . 5524 1 541 . 1 1 47 47 GLY HA2 H 1 3.190 . . 2 . . . . . . . . 5524 1 542 . 1 1 47 47 GLY C C 13 173.560 . . 1 . . . . . . . . 5524 1 543 . 1 1 48 48 GLN N N 15 122.440 . . 1 . . . . . . . . 5524 1 544 . 1 1 48 48 GLN H H 1 8.150 . . 1 . . . . . . . . 5524 1 545 . 1 1 48 48 GLN CA C 13 53.880 . . 1 . . . . . . . . 5524 1 546 . 1 1 48 48 GLN HA H 1 3.790 . . 1 . . . . . . . . 5524 1 547 . 1 1 48 48 GLN CB C 13 30.670 . . 1 . . . . . . . . 5524 1 548 . 1 1 48 48 GLN HB3 H 1 1.930 . . 2 . . . . . . . . 5524 1 549 . 1 1 48 48 GLN HB2 H 1 1.750 . . 2 . . . . . . . . 5524 1 550 . 1 1 48 48 GLN CG C 13 31.570 . . 1 . . . . . . . . 5524 1 551 . 1 1 48 48 GLN HG3 H 1 2.550 . . 1 . . . . . . . . 5524 1 552 . 1 1 48 48 GLN HG2 H 1 2.550 . . 1 . . . . . . . . 5524 1 553 . 1 1 48 48 GLN NE2 N 15 111.200 . . 1 . . . . . . . . 5524 1 554 . 1 1 48 48 GLN HE21 H 1 7.040 . . 2 . . . . . . . . 5524 1 555 . 1 1 48 48 GLN HE22 H 1 7.300 . . 2 . . . . . . . . 5524 1 556 . 1 1 48 48 GLN C C 13 175.870 . . 1 . . . . . . . . 5524 1 557 . 1 1 49 49 ALA N N 15 126.550 . . 1 . . . . . . . . 5524 1 558 . 1 1 49 49 ALA H H 1 8.360 . . 1 . . . . . . . . 5524 1 559 . 1 1 49 49 ALA CA C 13 51.470 . . 1 . . . . . . . . 5524 1 560 . 1 1 49 49 ALA HA H 1 4.680 . . 1 . . . . . . . . 5524 1 561 . 1 1 49 49 ALA CB C 13 18.790 . . 1 . . . . . . . . 5524 1 562 . 1 1 49 49 ALA HB1 H 1 0.820 . . 1 . . . . . . . . 5524 1 563 . 1 1 49 49 ALA HB2 H 1 0.820 . . 1 . . . . . . . . 5524 1 564 . 1 1 49 49 ALA HB3 H 1 0.820 . . 1 . . . . . . . . 5524 1 565 . 1 1 49 49 ALA C C 13 180.520 . . 1 . . . . . . . . 5524 1 566 . 1 1 50 50 ILE N N 15 114.730 . . 1 . . . . . . . . 5524 1 567 . 1 1 50 50 ILE H H 1 7.540 . . 1 . . . . . . . . 5524 1 568 . 1 1 50 50 ILE CA C 13 59.340 . . 1 . . . . . . . . 5524 1 569 . 1 1 50 50 ILE HA H 1 4.590 . . 1 . . . . . . . . 5524 1 570 . 1 1 50 50 ILE CB C 13 42.020 . . 1 . . . . . . . . 5524 1 571 . 1 1 50 50 ILE HB H 1 1.930 . . 1 . . . . . . . . 5524 1 572 . 1 1 50 50 ILE HG12 H 1 0.980 . . 1 . . . . . . . . 5524 1 573 . 1 1 50 50 ILE CD1 C 13 14.770 . . 1 . . . . . . . . 5524 1 574 . 1 1 50 50 ILE HD11 H 1 0.520 . . 1 . . . . . . . . 5524 1 575 . 1 1 50 50 ILE HD12 H 1 0.520 . . 1 . . . . . . . . 5524 1 576 . 1 1 50 50 ILE HD13 H 1 0.520 . . 1 . . . . . . . . 5524 1 577 . 1 1 50 50 ILE CG2 C 13 16.570 . . 1 . . . . . . . . 5524 1 578 . 1 1 50 50 ILE HG21 H 1 0.730 . . 1 . . . . . . . . 5524 1 579 . 1 1 50 50 ILE HG22 H 1 0.730 . . 1 . . . . . . . . 5524 1 580 . 1 1 50 50 ILE HG23 H 1 0.730 . . 1 . . . . . . . . 5524 1 581 . 1 1 50 50 ILE C C 13 176.050 . . 1 . . . . . . . . 5524 1 582 . 1 1 51 51 ARG N N 15 121.930 . . 1 . . . . . . . . 5524 1 583 . 1 1 51 51 ARG H H 1 8.050 . . 1 . . . . . . . . 5524 1 584 . 1 1 51 51 ARG CA C 13 55.630 . . 1 . . . . . . . . 5524 1 585 . 1 1 51 51 ARG HA H 1 4.130 . . 1 . . . . . . . . 5524 1 586 . 1 1 51 51 ARG CB C 13 30.060 . . 1 . . . . . . . . 5524 1 587 . 1 1 51 51 ARG HB3 H 1 1.650 . . 1 . . . . . . . . 5524 1 588 . 1 1 51 51 ARG HB2 H 1 1.650 . . 1 . . . . . . . . 5524 1 589 . 1 1 51 51 ARG CG C 13 26.160 . . 1 . . . . . . . . 5524 1 590 . 1 1 51 51 ARG HG3 H 1 1.500 . . 2 . . . . . . . . 5524 1 591 . 1 1 51 51 ARG HG2 H 1 1.360 . . 2 . . . . . . . . 5524 1 592 . 1 1 51 51 ARG CD C 13 41.970 . . 1 . . . . . . . . 5524 1 593 . 1 1 51 51 ARG HD3 H 1 3.110 . . 1 . . . . . . . . 5524 1 594 . 1 1 51 51 ARG HD2 H 1 3.110 . . 1 . . . . . . . . 5524 1 595 . 1 1 51 51 ARG NE N 15 84.790 . . 1 . . . . . . . . 5524 1 596 . 1 1 51 51 ARG HE H 1 7.320 . . 1 . . . . . . . . 5524 1 597 . 1 1 51 51 ARG NH2 N 15 71.530 . . 2 . . . . . . . . 5524 1 598 . 1 1 51 51 ARG HH21 H 1 6.670 . . 1 . . . . . . . . 5524 1 599 . 1 1 51 51 ARG C C 13 176.170 . . 1 . . . . . . . . 5524 1 600 . 1 1 52 52 TYR N N 15 128.610 . . 1 . . . . . . . . 5524 1 601 . 1 1 52 52 TYR H H 1 8.440 . . 1 . . . . . . . . 5524 1 602 . 1 1 52 52 TYR CA C 13 60.170 . . 1 . . . . . . . . 5524 1 603 . 1 1 52 52 TYR HA H 1 3.880 . . 1 . . . . . . . . 5524 1 604 . 1 1 52 52 TYR CB C 13 37.780 . . 1 . . . . . . . . 5524 1 605 . 1 1 52 52 TYR HB3 H 1 2.520 . . 2 . . . . . . . . 5524 1 606 . 1 1 52 52 TYR HB2 H 1 2.390 . . 2 . . . . . . . . 5524 1 607 . 1 1 52 52 TYR CD1 C 13 131.770 . . 1 . . . . . . . . 5524 1 608 . 1 1 52 52 TYR HD1 H 1 6.580 . . 1 . . . . . . . . 5524 1 609 . 1 1 52 52 TYR CE1 C 13 116.970 . . 1 . . . . . . . . 5524 1 610 . 1 1 52 52 TYR HE1 H 1 6.380 . . 1 . . . . . . . . 5524 1 611 . 1 1 52 52 TYR CE2 C 13 116.970 . . 1 . . . . . . . . 5524 1 612 . 1 1 52 52 TYR HE2 H 1 6.380 . . 1 . . . . . . . . 5524 1 613 . 1 1 52 52 TYR CD2 C 13 131.770 . . 1 . . . . . . . . 5524 1 614 . 1 1 52 52 TYR HD2 H 1 6.580 . . 1 . . . . . . . . 5524 1 615 . 1 1 52 52 TYR C C 13 172.390 . . 1 . . . . . . . . 5524 1 616 . 1 1 53 53 GLN N N 15 119.870 . . 1 . . . . . . . . 5524 1 617 . 1 1 53 53 GLN H H 1 7.810 . . 1 . . . . . . . . 5524 1 618 . 1 1 53 53 GLN CA C 13 54.570 . . 1 . . . . . . . . 5524 1 619 . 1 1 53 53 GLN HA H 1 4.590 . . 1 . . . . . . . . 5524 1 620 . 1 1 53 53 GLN CB C 13 33.090 . . 1 . . . . . . . . 5524 1 621 . 1 1 53 53 GLN HB3 H 1 1.750 . . 1 . . . . . . . . 5524 1 622 . 1 1 53 53 GLN HB2 H 1 1.750 . . 1 . . . . . . . . 5524 1 623 . 1 1 53 53 GLN C C 13 175.160 . . 1 . . . . . . . . 5524 1 624 . 1 1 54 54 ASN N N 15 122.440 . . 1 . . . . . . . . 5524 1 625 . 1 1 54 54 ASN H H 1 7.250 . . 1 . . . . . . . . 5524 1 626 . 1 1 54 54 ASN CA C 13 53.820 . . 1 . . . . . . . . 5524 1 627 . 1 1 54 54 ASN HA H 1 4.400 . . 1 . . . . . . . . 5524 1 628 . 1 1 54 54 ASN CB C 13 36.720 . . 1 . . . . . . . . 5524 1 629 . 1 1 54 54 ASN HB3 H 1 2.750 . . 2 . . . . . . . . 5524 1 630 . 1 1 54 54 ASN HB2 H 1 2.630 . . 2 . . . . . . . . 5524 1 631 . 1 1 54 54 ASN ND2 N 15 114.650 . . 1 . . . . . . . . 5524 1 632 . 1 1 54 54 ASN HD21 H 1 7.280 . . 2 . . . . . . . . 5524 1 633 . 1 1 54 54 ASN HD22 H 1 7.520 . . 2 . . . . . . . . 5524 1 634 . 1 1 54 54 ASN C C 13 174.570 . . 1 . . . . . . . . 5524 1 635 . 1 1 55 55 ARG N N 15 113.960 . . 1 . . . . . . . . 5524 1 636 . 1 1 55 55 ARG H H 1 7.380 . . 1 . . . . . . . . 5524 1 637 . 1 1 55 55 ARG CA C 13 54.650 . . 1 . . . . . . . . 5524 1 638 . 1 1 55 55 ARG HA H 1 4.550 . . 1 . . . . . . . . 5524 1 639 . 1 1 55 55 ARG CB C 13 34.450 . . 1 . . . . . . . . 5524 1 640 . 1 1 55 55 ARG HB3 H 1 1.690 . . 2 . . . . . . . . 5524 1 641 . 1 1 55 55 ARG HB2 H 1 1.240 . . 2 . . . . . . . . 5524 1 642 . 1 1 55 55 ARG CG C 13 24.860 . . 1 . . . . . . . . 5524 1 643 . 1 1 55 55 ARG HG3 H 1 1.220 . . 2 . . . . . . . . 5524 1 644 . 1 1 55 55 ARG HG2 H 1 1.050 . . 2 . . . . . . . . 5524 1 645 . 1 1 55 55 ARG CD C 13 42.970 . . 1 . . . . . . . . 5524 1 646 . 1 1 55 55 ARG HD3 H 1 2.390 . . 2 . . . . . . . . 5524 1 647 . 1 1 55 55 ARG HD2 H 1 1.990 . . 2 . . . . . . . . 5524 1 648 . 1 1 55 55 ARG NE N 15 85.070 . . 1 . . . . . . . . 5524 1 649 . 1 1 55 55 ARG HE H 1 6.610 . . 1 . . . . . . . . 5524 1 650 . 1 1 55 55 ARG NH2 N 15 71.620 . . 2 . . . . . . . . 5524 1 651 . 1 1 55 55 ARG HH21 H 1 6.480 . . 1 . . . . . . . . 5524 1 652 . 1 1 55 55 ARG C C 13 175.360 . . 1 . . . . . . . . 5524 1 653 . 1 1 56 56 PHE N N 15 118.070 . . 1 . . . . . . . . 5524 1 654 . 1 1 56 56 PHE H H 1 8.680 . . 1 . . . . . . . . 5524 1 655 . 1 1 56 56 PHE CA C 13 58.430 . . 1 . . . . . . . . 5524 1 656 . 1 1 56 56 PHE HA H 1 5.270 . . 1 . . . . . . . . 5524 1 657 . 1 1 56 56 PHE CB C 13 39.640 . . 1 . . . . . . . . 5524 1 658 . 1 1 56 56 PHE HB3 H 1 3.100 . . 2 . . . . . . . . 5524 1 659 . 1 1 56 56 PHE HB2 H 1 2.860 . . 2 . . . . . . . . 5524 1 660 . 1 1 56 56 PHE CD1 C 13 131.270 . . 1 . . . . . . . . 5524 1 661 . 1 1 56 56 PHE HD1 H 1 7.510 . . 1 . . . . . . . . 5524 1 662 . 1 1 56 56 PHE HE1 H 1 6.980 . . 1 . . . . . . . . 5524 1 663 . 1 1 56 56 PHE HE2 H 1 6.980 . . 1 . . . . . . . . 5524 1 664 . 1 1 56 56 PHE CD2 C 13 131.270 . . 1 . . . . . . . . 5524 1 665 . 1 1 56 56 PHE HD2 H 1 7.510 . . 1 . . . . . . . . 5524 1 666 . 1 1 56 56 PHE C C 13 177.490 . . 1 . . . . . . . . 5524 1 667 . 1 1 57 57 LEU N N 15 125.520 . . 1 . . . . . . . . 5524 1 668 . 1 1 57 57 LEU H H 1 9.440 . . 1 . . . . . . . . 5524 1 669 . 1 1 57 57 LEU CA C 13 54.650 . . 1 . . . . . . . . 5524 1 670 . 1 1 57 57 LEU HA H 1 4.650 . . 1 . . . . . . . . 5524 1 671 . 1 1 57 57 LEU CB C 13 45.800 . . 1 . . . . . . . . 5524 1 672 . 1 1 57 57 LEU HB3 H 1 1.620 . . 2 . . . . . . . . 5524 1 673 . 1 1 57 57 LEU HB2 H 1 0.980 . . 2 . . . . . . . . 5524 1 674 . 1 1 57 57 LEU CG C 13 26.440 . . 1 . . . . . . . . 5524 1 675 . 1 1 57 57 LEU HG H 1 0.930 . . 1 . . . . . . . . 5524 1 676 . 1 1 57 57 LEU CD1 C 13 20.270 . . 1 . . . . . . . . 5524 1 677 . 1 1 57 57 LEU HD11 H 1 0.330 . . 2 . . . . . . . . 5524 1 678 . 1 1 57 57 LEU HD12 H 1 0.330 . . 2 . . . . . . . . 5524 1 679 . 1 1 57 57 LEU HD13 H 1 0.330 . . 2 . . . . . . . . 5524 1 680 . 1 1 57 57 LEU CD2 C 13 23.840 . . 1 . . . . . . . . 5524 1 681 . 1 1 57 57 LEU HD21 H 1 -0.670 . . 2 . . . . . . . . 5524 1 682 . 1 1 57 57 LEU HD22 H 1 -0.670 . . 2 . . . . . . . . 5524 1 683 . 1 1 57 57 LEU HD23 H 1 -0.670 . . 2 . . . . . . . . 5524 1 684 . 1 1 57 57 LEU C C 13 174.120 . . 1 . . . . . . . . 5524 1 685 . 1 1 58 58 HIS N N 15 126.290 . . 1 . . . . . . . . 5524 1 686 . 1 1 58 58 HIS H H 1 8.750 . . 1 . . . . . . . . 5524 1 687 . 1 1 58 58 HIS CA C 13 54.120 . . 1 . . . . . . . . 5524 1 688 . 1 1 58 58 HIS HA H 1 5.430 . . 1 . . . . . . . . 5524 1 689 . 1 1 58 58 HIS CB C 13 29.460 . . 1 . . . . . . . . 5524 1 690 . 1 1 58 58 HIS HB3 H 1 3.120 . . 1 . . . . . . . . 5524 1 691 . 1 1 58 58 HIS HB2 H 1 3.120 . . 1 . . . . . . . . 5524 1 692 . 1 1 58 58 HIS CD2 C 13 117.970 . . 1 . . . . . . . . 5524 1 693 . 1 1 58 58 HIS HD2 H 1 7.090 . . 3 . . . . . . . . 5524 1 694 . 1 1 58 58 HIS C C 13 174.330 . . 1 . . . . . . . . 5524 1 695 . 1 1 59 59 LEU N N 15 125.520 . . 1 . . . . . . . . 5524 1 696 . 1 1 59 59 LEU H H 1 8.660 . . 1 . . . . . . . . 5524 1 697 . 1 1 59 59 LEU CA C 13 53.970 . . 1 . . . . . . . . 5524 1 698 . 1 1 59 59 LEU HA H 1 4.700 . . 1 . . . . . . . . 5524 1 699 . 1 1 59 59 LEU CB C 13 44.820 . . 1 . . . . . . . . 5524 1 700 . 1 1 59 59 LEU HB3 H 1 1.680 . . 2 . . . . . . . . 5524 1 701 . 1 1 59 59 LEU HB2 H 1 1.170 . . 2 . . . . . . . . 5524 1 702 . 1 1 59 59 LEU CG C 13 26.470 . . 1 . . . . . . . . 5524 1 703 . 1 1 59 59 LEU HG H 1 1.420 . . 1 . . . . . . . . 5524 1 704 . 1 1 59 59 LEU CD1 C 13 23.320 . . 1 . . . . . . . . 5524 1 705 . 1 1 59 59 LEU HD11 H 1 0.920 . . 2 . . . . . . . . 5524 1 706 . 1 1 59 59 LEU HD12 H 1 0.920 . . 2 . . . . . . . . 5524 1 707 . 1 1 59 59 LEU HD13 H 1 0.920 . . 2 . . . . . . . . 5524 1 708 . 1 1 59 59 LEU CD2 C 13 25.370 . . 1 . . . . . . . . 5524 1 709 . 1 1 59 59 LEU HD21 H 1 0.790 . . 2 . . . . . . . . 5524 1 710 . 1 1 59 59 LEU HD22 H 1 0.790 . . 2 . . . . . . . . 5524 1 711 . 1 1 59 59 LEU HD23 H 1 0.790 . . 2 . . . . . . . . 5524 1 712 . 1 1 59 59 LEU C C 13 176.000 . . 1 . . . . . . . . 5524 1 713 . 1 1 60 60 LEU N N 15 128.350 . . 1 . . . . . . . . 5524 1 714 . 1 1 60 60 LEU H H 1 9.680 . . 1 . . . . . . . . 5524 1 715 . 1 1 60 60 LEU CA C 13 55.480 . . 1 . . . . . . . . 5524 1 716 . 1 1 60 60 LEU HA H 1 3.990 . . 1 . . . . . . . . 5524 1 717 . 1 1 60 60 LEU CB C 13 39.360 . . 1 . . . . . . . . 5524 1 718 . 1 1 60 60 LEU HB3 H 1 1.790 . . 1 . . . . . . . . 5524 1 719 . 1 1 60 60 LEU HB2 H 1 1.790 . . 1 . . . . . . . . 5524 1 720 . 1 1 60 60 LEU CG C 13 25.970 . . 1 . . . . . . . . 5524 1 721 . 1 1 60 60 LEU HG H 1 1.610 . . 1 . . . . . . . . 5524 1 722 . 1 1 60 60 LEU CD1 C 13 24.270 . . 1 . . . . . . . . 5524 1 723 . 1 1 60 60 LEU HD11 H 1 0.990 . . 2 . . . . . . . . 5524 1 724 . 1 1 60 60 LEU HD12 H 1 0.990 . . 2 . . . . . . . . 5524 1 725 . 1 1 60 60 LEU HD13 H 1 0.990 . . 2 . . . . . . . . 5524 1 726 . 1 1 60 60 LEU CD2 C 13 21.670 . . 1 . . . . . . . . 5524 1 727 . 1 1 60 60 LEU HD21 H 1 0.940 . . 2 . . . . . . . . 5524 1 728 . 1 1 60 60 LEU HD22 H 1 0.940 . . 2 . . . . . . . . 5524 1 729 . 1 1 60 60 LEU HD23 H 1 0.940 . . 2 . . . . . . . . 5524 1 730 . 1 1 60 60 LEU C C 13 177.010 . . 1 . . . . . . . . 5524 1 731 . 1 1 61 61 GLY N N 15 104.710 . . 1 . . . . . . . . 5524 1 732 . 1 1 61 61 GLY H H 1 8.590 . . 1 . . . . . . . . 5524 1 733 . 1 1 61 61 GLY CA C 13 45.190 . . 1 . . . . . . . . 5524 1 734 . 1 1 61 61 GLY HA3 H 1 4.170 . . 2 . . . . . . . . 5524 1 735 . 1 1 61 61 GLY HA2 H 1 3.640 . . 2 . . . . . . . . 5524 1 736 . 1 1 61 61 GLY C C 13 174.330 . . 1 . . . . . . . . 5524 1 737 . 1 1 62 62 LYS N N 15 120.900 . . 1 . . . . . . . . 5524 1 738 . 1 1 62 62 LYS H H 1 7.970 . . 1 . . . . . . . . 5524 1 739 . 1 1 62 62 LYS CA C 13 53.590 . . 1 . . . . . . . . 5524 1 740 . 1 1 62 62 LYS HA H 1 4.440 . . 1 . . . . . . . . 5524 1 741 . 1 1 62 62 LYS CB C 13 33.920 . . 1 . . . . . . . . 5524 1 742 . 1 1 62 62 LYS HB3 H 1 1.990 . . 2 . . . . . . . . 5524 1 743 . 1 1 62 62 LYS HB2 H 1 1.370 . . 2 . . . . . . . . 5524 1 744 . 1 1 62 62 LYS CG C 13 23.870 . . 1 . . . . . . . . 5524 1 745 . 1 1 62 62 LYS HG3 H 1 1.470 . . 1 . . . . . . . . 5524 1 746 . 1 1 62 62 LYS HG2 H 1 1.470 . . 1 . . . . . . . . 5524 1 747 . 1 1 62 62 LYS CD C 13 27.470 . . 1 . . . . . . . . 5524 1 748 . 1 1 62 62 LYS HD3 H 1 1.730 . . 1 . . . . . . . . 5524 1 749 . 1 1 62 62 LYS HD2 H 1 1.730 . . 1 . . . . . . . . 5524 1 750 . 1 1 62 62 LYS CE C 13 41.970 . . 1 . . . . . . . . 5524 1 751 . 1 1 62 62 LYS HE3 H 1 3.080 . . 1 . . . . . . . . 5524 1 752 . 1 1 62 62 LYS HE2 H 1 3.080 . . 1 . . . . . . . . 5524 1 753 . 1 1 62 62 LYS C C 13 175.270 . . 1 . . . . . . . . 5524 1 754 . 1 1 63 63 ILE N N 15 122.700 . . 1 . . . . . . . . 5524 1 755 . 1 1 63 63 ILE H H 1 8.540 . . 1 . . . . . . . . 5524 1 756 . 1 1 63 63 ILE CA C 13 60.920 . . 1 . . . . . . . . 5524 1 757 . 1 1 63 63 ILE HA H 1 4.490 . . 1 . . . . . . . . 5524 1 758 . 1 1 63 63 ILE CB C 13 40.120 . . 1 . . . . . . . . 5524 1 759 . 1 1 63 63 ILE HB H 1 1.490 . . 1 . . . . . . . . 5524 1 760 . 1 1 63 63 ILE CG1 C 13 27.450 . . 2 . . . . . . . . 5524 1 761 . 1 1 63 63 ILE HG13 H 1 1.380 . . 1 . . . . . . . . 5524 1 762 . 1 1 63 63 ILE HG12 H 1 0.440 . . 1 . . . . . . . . 5524 1 763 . 1 1 63 63 ILE CD1 C 13 12.470 . . 1 . . . . . . . . 5524 1 764 . 1 1 63 63 ILE HD11 H 1 0.610 . . 1 . . . . . . . . 5524 1 765 . 1 1 63 63 ILE HD12 H 1 0.610 . . 1 . . . . . . . . 5524 1 766 . 1 1 63 63 ILE HD13 H 1 0.610 . . 1 . . . . . . . . 5524 1 767 . 1 1 63 63 ILE CG2 C 13 16.570 . . 1 . . . . . . . . 5524 1 768 . 1 1 63 63 ILE HG21 H 1 0.790 . . 1 . . . . . . . . 5524 1 769 . 1 1 63 63 ILE HG22 H 1 0.790 . . 1 . . . . . . . . 5524 1 770 . 1 1 63 63 ILE HG23 H 1 0.790 . . 1 . . . . . . . . 5524 1 771 . 1 1 63 63 ILE C C 13 173.270 . . 1 . . . . . . . . 5524 1 772 . 1 1 64 64 TYR N N 15 122.950 . . 1 . . . . . . . . 5524 1 773 . 1 1 64 64 TYR H H 1 8.870 . . 1 . . . . . . . . 5524 1 774 . 1 1 64 64 TYR CA C 13 55.030 . . 1 . . . . . . . . 5524 1 775 . 1 1 64 64 TYR HA H 1 4.830 . . 1 . . . . . . . . 5524 1 776 . 1 1 64 64 TYR CB C 13 42.770 . . 1 . . . . . . . . 5524 1 777 . 1 1 64 64 TYR HB3 H 1 2.690 . . 2 . . . . . . . . 5524 1 778 . 1 1 64 64 TYR HB2 H 1 2.520 . . 2 . . . . . . . . 5524 1 779 . 1 1 64 64 TYR C C 13 175.130 . . 1 . . . . . . . . 5524 1 780 . 1 1 65 65 TYR N N 15 122.180 . . 1 . . . . . . . . 5524 1 781 . 1 1 65 65 TYR H H 1 9.020 . . 1 . . . . . . . . 5524 1 782 . 1 1 65 65 TYR CA C 13 58.510 . . 1 . . . . . . . . 5524 1 783 . 1 1 65 65 TYR HA H 1 4.430 . . 1 . . . . . . . . 5524 1 784 . 1 1 65 65 TYR CB C 13 40.500 . . 1 . . . . . . . . 5524 1 785 . 1 1 65 65 TYR HB3 H 1 1.770 . . 2 . . . . . . . . 5524 1 786 . 1 1 65 65 TYR HB2 H 1 1.510 . . 2 . . . . . . . . 5524 1 787 . 1 1 65 65 TYR CD1 C 13 131.170 . . 1 . . . . . . . . 5524 1 788 . 1 1 65 65 TYR HD1 H 1 5.420 . . 1 . . . . . . . . 5524 1 789 . 1 1 65 65 TYR CE1 C 13 116.170 . . 1 . . . . . . . . 5524 1 790 . 1 1 65 65 TYR HE1 H 1 6.170 . . 1 . . . . . . . . 5524 1 791 . 1 1 65 65 TYR CE2 C 13 116.170 . . 1 . . . . . . . . 5524 1 792 . 1 1 65 65 TYR HE2 H 1 6.170 . . 1 . . . . . . . . 5524 1 793 . 1 1 65 65 TYR CD2 C 13 131.170 . . 1 . . . . . . . . 5524 1 794 . 1 1 65 65 TYR HD2 H 1 5.420 . . 1 . . . . . . . . 5524 1 795 . 1 1 65 65 TYR C C 13 171.950 . . 1 . . . . . . . . 5524 1 796 . 1 1 66 66 PHE N N 15 127.580 . . 1 . . . . . . . . 5524 1 797 . 1 1 66 66 PHE H H 1 7.440 . . 1 . . . . . . . . 5524 1 798 . 1 1 66 66 PHE CA C 13 56.160 . . 1 . . . . . . . . 5524 1 799 . 1 1 66 66 PHE HA H 1 4.160 . . 1 . . . . . . . . 5524 1 800 . 1 1 66 66 PHE CB C 13 41.640 . . 1 . . . . . . . . 5524 1 801 . 1 1 66 66 PHE HB3 H 1 3.080 . . 2 . . . . . . . . 5524 1 802 . 1 1 66 66 PHE HB2 H 1 2.670 . . 2 . . . . . . . . 5524 1 803 . 1 1 66 66 PHE CD1 C 13 131.070 . . 1 . . . . . . . . 5524 1 804 . 1 1 66 66 PHE HD1 H 1 6.820 . . 1 . . . . . . . . 5524 1 805 . 1 1 66 66 PHE CE1 C 13 127.570 . . 1 . . . . . . . . 5524 1 806 . 1 1 66 66 PHE HE1 H 1 6.500 . . 1 . . . . . . . . 5524 1 807 . 1 1 66 66 PHE CE2 C 13 127.570 . . 1 . . . . . . . . 5524 1 808 . 1 1 66 66 PHE HE2 H 1 6.500 . . 1 . . . . . . . . 5524 1 809 . 1 1 66 66 PHE CD2 C 13 131.070 . . 1 . . . . . . . . 5524 1 810 . 1 1 66 66 PHE HD2 H 1 6.820 . . 1 . . . . . . . . 5524 1 811 . 1 1 66 66 PHE C C 13 175.510 . . 1 . . . . . . . . 5524 1 812 . 1 1 67 67 GLY N N 15 103.940 . . 1 . . . . . . . . 5524 1 813 . 1 1 67 67 GLY H H 1 7.520 . . 1 . . . . . . . . 5524 1 814 . 1 1 67 67 GLY CA C 13 43.370 . . 1 . . . . . . . . 5524 1 815 . 1 1 67 67 GLY HA3 H 1 4.350 . . 2 . . . . . . . . 5524 1 816 . 1 1 67 67 GLY HA2 H 1 3.830 . . 2 . . . . . . . . 5524 1 817 . 1 1 67 67 GLY C C 13 177.130 . . 1 . . . . . . . . 5524 1 818 . 1 1 68 68 ASN N N 15 119.610 . . 1 . . . . . . . . 5524 1 819 . 1 1 68 68 ASN H H 1 8.860 . . 1 . . . . . . . . 5524 1 820 . 1 1 68 68 ASN CA C 13 56.160 . . 1 . . . . . . . . 5524 1 821 . 1 1 68 68 ASN HA H 1 4.290 . . 1 . . . . . . . . 5524 1 822 . 1 1 68 68 ASN CB C 13 38.760 . . 1 . . . . . . . . 5524 1 823 . 1 1 68 68 ASN HB3 H 1 2.960 . . 2 . . . . . . . . 5524 1 824 . 1 1 68 68 ASN HB2 H 1 2.770 . . 2 . . . . . . . . 5524 1 825 . 1 1 68 68 ASN ND2 N 15 111.800 . . 1 . . . . . . . . 5524 1 826 . 1 1 68 68 ASN HD21 H 1 6.790 . . 2 . . . . . . . . 5524 1 827 . 1 1 68 68 ASN HD22 H 1 7.430 . . 2 . . . . . . . . 5524 1 828 . 1 1 68 68 ASN C C 13 175.770 . . 1 . . . . . . . . 5524 1 829 . 1 1 69 69 ASN N N 15 114.730 . . 1 . . . . . . . . 5524 1 830 . 1 1 69 69 ASN H H 1 8.160 . . 1 . . . . . . . . 5524 1 831 . 1 1 69 69 ASN CA C 13 51.390 . . 1 . . . . . . . . 5524 1 832 . 1 1 69 69 ASN HA H 1 4.770 . . 1 . . . . . . . . 5524 1 833 . 1 1 69 69 ASN CB C 13 37.020 . . 1 . . . . . . . . 5524 1 834 . 1 1 69 69 ASN HB3 H 1 3.190 . . 2 . . . . . . . . 5524 1 835 . 1 1 69 69 ASN HB2 H 1 2.820 . . 2 . . . . . . . . 5524 1 836 . 1 1 69 69 ASN ND2 N 15 111.200 . . 1 . . . . . . . . 5524 1 837 . 1 1 69 69 ASN HD21 H 1 7.040 . . 2 . . . . . . . . 5524 1 838 . 1 1 69 69 ASN HD22 H 1 7.640 . . 2 . . . . . . . . 5524 1 839 . 1 1 69 69 ASN C C 13 175.650 . . 1 . . . . . . . . 5524 1 840 . 1 1 70 70 SER N N 15 107.280 . . 1 . . . . . . . . 5524 1 841 . 1 1 70 70 SER H H 1 7.800 . . 1 . . . . . . . . 5524 1 842 . 1 1 70 70 SER CA C 13 59.560 . . 1 . . . . . . . . 5524 1 843 . 1 1 70 70 SER HA H 1 4.710 . . 1 . . . . . . . . 5524 1 844 . 1 1 70 70 SER CB C 13 59.560 . . 1 . . . . . . . . 5524 1 845 . 1 1 70 70 SER HB3 H 1 4.180 . . 2 . . . . . . . . 5524 1 846 . 1 1 70 70 SER HB2 H 1 4.050 . . 2 . . . . . . . . 5524 1 847 . 1 1 70 70 SER C C 13 172.770 . . 1 . . . . . . . . 5524 1 848 . 1 1 71 71 LYS N N 15 114.730 . . 1 . . . . . . . . 5524 1 849 . 1 1 71 71 LYS H H 1 7.150 . . 1 . . . . . . . . 5524 1 850 . 1 1 71 71 LYS CA C 13 51.240 . . 1 . . . . . . . . 5524 1 851 . 1 1 71 71 LYS HA H 1 5.460 . . 1 . . . . . . . . 5524 1 852 . 1 1 71 71 LYS CB C 13 33.010 . . 1 . . . . . . . . 5524 1 853 . 1 1 71 71 LYS HB3 H 1 1.950 . . 2 . . . . . . . . 5524 1 854 . 1 1 71 71 LYS HB2 H 1 1.600 . . 2 . . . . . . . . 5524 1 855 . 1 1 71 71 LYS CG C 13 23.270 . . 1 . . . . . . . . 5524 1 856 . 1 1 71 71 LYS HG3 H 1 1.360 . . 2 . . . . . . . . 5524 1 857 . 1 1 71 71 LYS HG2 H 1 1.190 . . 2 . . . . . . . . 5524 1 858 . 1 1 71 71 LYS CD C 13 26.970 . . 1 . . . . . . . . 5524 1 859 . 1 1 71 71 LYS HD3 H 1 1.580 . . 2 . . . . . . . . 5524 1 860 . 1 1 71 71 LYS HD2 H 1 1.230 . . 2 . . . . . . . . 5524 1 861 . 1 1 71 71 LYS CE C 13 42.460 . . 1 . . . . . . . . 5524 1 862 . 1 1 71 71 LYS HE3 H 1 2.820 . . 1 . . . . . . . . 5524 1 863 . 1 1 71 71 LYS HE2 H 1 2.820 . . 1 . . . . . . . . 5524 1 864 . 1 1 71 71 LYS C C 13 177.550 . . 1 . . . . . . . . 5524 1 865 . 1 1 72 72 ALA N N 15 127.320 . . 1 . . . . . . . . 5524 1 866 . 1 1 72 72 ALA H H 1 7.800 . . 1 . . . . . . . . 5524 1 867 . 1 1 72 72 ALA CA C 13 51.020 . . 1 . . . . . . . . 5524 1 868 . 1 1 72 72 ALA HA H 1 3.650 . . 1 . . . . . . . . 5524 1 869 . 1 1 72 72 ALA CB C 13 17.200 . . 1 . . . . . . . . 5524 1 870 . 1 1 72 72 ALA HB1 H 1 0.520 . . 1 . . . . . . . . 5524 1 871 . 1 1 72 72 ALA HB2 H 1 0.520 . . 1 . . . . . . . . 5524 1 872 . 1 1 72 72 ALA HB3 H 1 0.520 . . 1 . . . . . . . . 5524 1 873 . 1 1 72 72 ALA C C 13 178.260 . . 1 . . . . . . . . 5524 1 874 . 1 1 73 73 VAL N N 15 116.270 . . 1 . . . . . . . . 5524 1 875 . 1 1 73 73 VAL H H 1 8.160 . . 1 . . . . . . . . 5524 1 876 . 1 1 73 73 VAL CA C 13 59.940 . . 1 . . . . . . . . 5524 1 877 . 1 1 73 73 VAL HA H 1 4.210 . . 1 . . . . . . . . 5524 1 878 . 1 1 73 73 VAL CB C 13 32.260 . . 1 . . . . . . . . 5524 1 879 . 1 1 73 73 VAL HB H 1 2.000 . . 1 . . . . . . . . 5524 1 880 . 1 1 73 73 VAL CG2 C 13 22.670 . . 1 . . . . . . . . 5524 1 881 . 1 1 73 73 VAL HG21 H 1 0.820 . . 2 . . . . . . . . 5524 1 882 . 1 1 73 73 VAL HG22 H 1 0.820 . . 2 . . . . . . . . 5524 1 883 . 1 1 73 73 VAL HG23 H 1 0.820 . . 2 . . . . . . . . 5524 1 884 . 1 1 73 73 VAL CG1 C 13 19.570 . . 1 . . . . . . . . 5524 1 885 . 1 1 73 73 VAL HG11 H 1 0.310 . . 2 . . . . . . . . 5524 1 886 . 1 1 73 73 VAL HG12 H 1 0.310 . . 2 . . . . . . . . 5524 1 887 . 1 1 73 73 VAL HG13 H 1 0.310 . . 2 . . . . . . . . 5524 1 888 . 1 1 73 73 VAL C C 13 174.440 . . 1 . . . . . . . . 5524 1 889 . 1 1 74 74 THR N N 15 103.940 . . 1 . . . . . . . . 5524 1 890 . 1 1 74 74 THR H H 1 7.520 . . 1 . . . . . . . . 5524 1 891 . 1 1 74 74 THR CA C 13 59.560 . . 1 . . . . . . . . 5524 1 892 . 1 1 74 74 THR HA H 1 4.460 . . 1 . . . . . . . . 5524 1 893 . 1 1 74 74 THR CB C 13 73.180 . . 1 . . . . . . . . 5524 1 894 . 1 1 74 74 THR HB H 1 3.810 . . 1 . . . . . . . . 5524 1 895 . 1 1 74 74 THR CG2 C 13 21.240 . . 1 . . . . . . . . 5524 1 896 . 1 1 74 74 THR HG21 H 1 0.940 . . 1 . . . . . . . . 5524 1 897 . 1 1 74 74 THR HG22 H 1 0.940 . . 1 . . . . . . . . 5524 1 898 . 1 1 74 74 THR HG23 H 1 0.940 . . 1 . . . . . . . . 5524 1 899 . 1 1 74 74 THR C C 13 175.450 . . 1 . . . . . . . . 5524 1 900 . 1 1 75 75 GLY N N 15 109.590 . . 1 . . . . . . . . 5524 1 901 . 1 1 75 75 GLY H H 1 9.420 . . 1 . . . . . . . . 5524 1 902 . 1 1 75 75 GLY CA C 13 43.980 . . 1 . . . . . . . . 5524 1 903 . 1 1 75 75 GLY HA3 H 1 4.180 . . 2 . . . . . . . . 5524 1 904 . 1 1 75 75 GLY HA2 H 1 2.970 . . 2 . . . . . . . . 5524 1 905 . 1 1 75 75 GLY C C 13 174.530 . . 1 . . . . . . . . 5524 1 906 . 1 1 76 76 TRP N N 15 120.380 . . 1 . . . . . . . . 5524 1 907 . 1 1 76 76 TRP H H 1 8.290 . . 1 . . . . . . . . 5524 1 908 . 1 1 76 76 TRP CA C 13 57.300 . . 1 . . . . . . . . 5524 1 909 . 1 1 76 76 TRP HA H 1 5.330 . . 1 . . . . . . . . 5524 1 910 . 1 1 76 76 TRP CB C 13 29.760 . . 1 . . . . . . . . 5524 1 911 . 1 1 76 76 TRP HB3 H 1 3.310 . . 2 . . . . . . . . 5524 1 912 . 1 1 76 76 TRP HB2 H 1 3.160 . . 2 . . . . . . . . 5524 1 913 . 1 1 76 76 TRP CD1 C 13 127.170 . . 3 . . . . . . . . 5524 1 914 . 1 1 76 76 TRP HD1 H 1 7.620 . . 1 . . . . . . . . 5524 1 915 . 1 1 76 76 TRP NE1 N 15 130.400 . . 1 . . . . . . . . 5524 1 916 . 1 1 76 76 TRP HE1 H 1 10.500 . . 3 . . . . . . . . 5524 1 917 . 1 1 76 76 TRP CZ2 C 13 114.470 . . 3 . . . . . . . . 5524 1 918 . 1 1 76 76 TRP HZ2 H 1 6.810 . . 3 . . . . . . . . 5524 1 919 . 1 1 76 76 TRP CH2 C 13 122.570 . . 1 . . . . . . . . 5524 1 920 . 1 1 76 76 TRP HH2 H 1 5.580 . . 1 . . . . . . . . 5524 1 921 . 1 1 76 76 TRP CZ3 C 13 119.870 . . 3 . . . . . . . . 5524 1 922 . 1 1 76 76 TRP HZ3 H 1 6.570 . . 3 . . . . . . . . 5524 1 923 . 1 1 76 76 TRP CE3 C 13 120.970 . . 3 . . . . . . . . 5524 1 924 . 1 1 76 76 TRP HE3 H 1 7.780 . . 3 . . . . . . . . 5524 1 925 . 1 1 76 76 TRP C C 13 178.780 . . 1 . . . . . . . . 5524 1 926 . 1 1 77 77 GLN N N 15 121.930 . . 1 . . . . . . . . 5524 1 927 . 1 1 77 77 GLN H H 1 9.470 . . 1 . . . . . . . . 5524 1 928 . 1 1 77 77 GLN CA C 13 53.970 . . 1 . . . . . . . . 5524 1 929 . 1 1 77 77 GLN HA H 1 4.700 . . 1 . . . . . . . . 5524 1 930 . 1 1 77 77 GLN CB C 13 32.860 . . 1 . . . . . . . . 5524 1 931 . 1 1 77 77 GLN HB3 H 1 1.640 . . 2 . . . . . . . . 5524 1 932 . 1 1 77 77 GLN C C 13 174.920 . . 1 . . . . . . . . 5524 1 933 . 1 1 78 78 THR N N 15 119.610 . . 1 . . . . . . . . 5524 1 934 . 1 1 78 78 THR H H 1 8.690 . . 1 . . . . . . . . 5524 1 935 . 1 1 78 78 THR CA C 13 61.230 . . 1 . . . . . . . . 5524 1 936 . 1 1 78 78 THR HA H 1 5.400 . . 1 . . . . . . . . 5524 1 937 . 1 1 78 78 THR CB C 13 68.640 . . 1 . . . . . . . . 5524 1 938 . 1 1 78 78 THR HB H 1 4.010 . . 1 . . . . . . . . 5524 1 939 . 1 1 78 78 THR CG2 C 13 19.640 . . 1 . . . . . . . . 5524 1 940 . 1 1 78 78 THR HG21 H 1 1.010 . . 1 . . . . . . . . 5524 1 941 . 1 1 78 78 THR HG22 H 1 1.010 . . 1 . . . . . . . . 5524 1 942 . 1 1 78 78 THR HG23 H 1 1.010 . . 1 . . . . . . . . 5524 1 943 . 1 1 78 78 THR C C 13 174.940 . . 1 . . . . . . . . 5524 1 944 . 1 1 79 79 ILE N N 15 128.350 . . 1 . . . . . . . . 5524 1 945 . 1 1 79 79 ILE H H 1 9.540 . . 1 . . . . . . . . 5524 1 946 . 1 1 79 79 ILE CA C 13 60.320 . . 1 . . . . . . . . 5524 1 947 . 1 1 79 79 ILE HA H 1 4.180 . . 1 . . . . . . . . 5524 1 948 . 1 1 79 79 ILE CB C 13 40.120 . . 1 . . . . . . . . 5524 1 949 . 1 1 79 79 ILE HB H 1 1.700 . . 1 . . . . . . . . 5524 1 950 . 1 1 79 79 ILE CG1 C 13 26.420 . . 2 . . . . . . . . 5524 1 951 . 1 1 79 79 ILE HG13 H 1 1.040 . . 1 . . . . . . . . 5524 1 952 . 1 1 79 79 ILE HG12 H 1 0.260 . . 1 . . . . . . . . 5524 1 953 . 1 1 79 79 ILE CD1 C 13 12.470 . . 1 . . . . . . . . 5524 1 954 . 1 1 79 79 ILE HD11 H 1 -0.340 . . 1 . . . . . . . . 5524 1 955 . 1 1 79 79 ILE HD12 H 1 -0.340 . . 1 . . . . . . . . 5524 1 956 . 1 1 79 79 ILE HD13 H 1 -0.340 . . 1 . . . . . . . . 5524 1 957 . 1 1 79 79 ILE CG2 C 13 16.580 . . 1 . . . . . . . . 5524 1 958 . 1 1 79 79 ILE HG21 H 1 0.450 . . 1 . . . . . . . . 5524 1 959 . 1 1 79 79 ILE HG22 H 1 0.450 . . 1 . . . . . . . . 5524 1 960 . 1 1 79 79 ILE HG23 H 1 0.450 . . 1 . . . . . . . . 5524 1 961 . 1 1 79 79 ILE C C 13 176.120 . . 1 . . . . . . . . 5524 1 962 . 1 1 80 80 ASN N N 15 127.840 . . 1 . . . . . . . . 5524 1 963 . 1 1 80 80 ASN H H 1 9.580 . . 1 . . . . . . . . 5524 1 964 . 1 1 80 80 ASN CA C 13 54.040 . . 1 . . . . . . . . 5524 1 965 . 1 1 80 80 ASN HA H 1 4.390 . . 1 . . . . . . . . 5524 1 966 . 1 1 80 80 ASN CB C 13 37.320 . . 1 . . . . . . . . 5524 1 967 . 1 1 80 80 ASN HB3 H 1 3.170 . . 2 . . . . . . . . 5524 1 968 . 1 1 80 80 ASN HB2 H 1 2.880 . . 2 . . . . . . . . 5524 1 969 . 1 1 80 80 ASN ND2 N 15 112.100 . . 1 . . . . . . . . 5524 1 970 . 1 1 80 80 ASN HD21 H 1 7.040 . . 2 . . . . . . . . 5524 1 971 . 1 1 80 80 ASN HD22 H 1 7.720 . . 2 . . . . . . . . 5524 1 972 . 1 1 80 80 ASN C C 13 175.660 . . 1 . . . . . . . . 5524 1 973 . 1 1 81 81 GLY N N 15 102.140 . . 1 . . . . . . . . 5524 1 974 . 1 1 81 81 GLY H H 1 8.520 . . 1 . . . . . . . . 5524 1 975 . 1 1 81 81 GLY CA C 13 45.340 . . 1 . . . . . . . . 5524 1 976 . 1 1 81 81 GLY HA3 H 1 4.120 . . 2 . . . . . . . . 5524 1 977 . 1 1 81 81 GLY HA2 H 1 3.550 . . 2 . . . . . . . . 5524 1 978 . 1 1 81 81 GLY C C 13 173.630 . . 1 . . . . . . . . 5524 1 979 . 1 1 82 82 LYS N N 15 121.660 . . 1 . . . . . . . . 5524 1 980 . 1 1 82 82 LYS H H 1 7.760 . . 1 . . . . . . . . 5524 1 981 . 1 1 82 82 LYS CA C 13 54.570 . . 1 . . . . . . . . 5524 1 982 . 1 1 82 82 LYS HA H 1 4.570 . . 1 . . . . . . . . 5524 1 983 . 1 1 82 82 LYS CB C 13 34.910 . . 1 . . . . . . . . 5524 1 984 . 1 1 82 82 LYS HB3 H 1 1.640 . . 2 . . . . . . . . 5524 1 985 . 1 1 82 82 LYS CG C 13 22.870 . . 1 . . . . . . . . 5524 1 986 . 1 1 82 82 LYS HG3 H 1 1.170 . . 2 . . . . . . . . 5524 1 987 . 1 1 82 82 LYS HG2 H 1 0.990 . . 2 . . . . . . . . 5524 1 988 . 1 1 82 82 LYS CD C 13 26.770 . . 1 . . . . . . . . 5524 1 989 . 1 1 82 82 LYS HD3 H 1 1.390 . . 2 . . . . . . . . 5524 1 990 . 1 1 82 82 LYS HD2 H 1 1.270 . . 2 . . . . . . . . 5524 1 991 . 1 1 82 82 LYS CE C 13 41.470 . . 1 . . . . . . . . 5524 1 992 . 1 1 82 82 LYS HE3 H 1 2.580 . . 2 . . . . . . . . 5524 1 993 . 1 1 82 82 LYS HE2 H 1 2.510 . . 2 . . . . . . . . 5524 1 994 . 1 1 82 82 LYS C C 13 173.620 . . 1 . . . . . . . . 5524 1 995 . 1 1 83 83 VAL N N 15 122.700 . . 1 . . . . . . . . 5524 1 996 . 1 1 83 83 VAL H H 1 8.290 . . 1 . . . . . . . . 5524 1 997 . 1 1 83 83 VAL CA C 13 62.820 . . 1 . . . . . . . . 5524 1 998 . 1 1 83 83 VAL HA H 1 4.770 . . 1 . . . . . . . . 5524 1 999 . 1 1 83 83 VAL CB C 13 32.330 . . 1 . . . . . . . . 5524 1 1000 . 1 1 83 83 VAL HB H 1 1.900 . . 1 . . . . . . . . 5524 1 1001 . 1 1 83 83 VAL CG2 C 13 21.770 . . 1 . . . . . . . . 5524 1 1002 . 1 1 83 83 VAL HG21 H 1 1.110 . . 2 . . . . . . . . 5524 1 1003 . 1 1 83 83 VAL HG22 H 1 1.110 . . 2 . . . . . . . . 5524 1 1004 . 1 1 83 83 VAL HG23 H 1 1.110 . . 2 . . . . . . . . 5524 1 1005 . 1 1 83 83 VAL CG1 C 13 20.770 . . 1 . . . . . . . . 5524 1 1006 . 1 1 83 83 VAL HG11 H 1 0.940 . . 2 . . . . . . . . 5524 1 1007 . 1 1 83 83 VAL HG12 H 1 0.940 . . 2 . . . . . . . . 5524 1 1008 . 1 1 83 83 VAL HG13 H 1 0.940 . . 2 . . . . . . . . 5524 1 1009 . 1 1 83 83 VAL C C 13 173.090 . . 1 . . . . . . . . 5524 1 1010 . 1 1 84 84 TYR N N 15 124.800 . . 1 . . . . . . . . 5524 1 1011 . 1 1 84 84 TYR H H 1 9.030 . . 1 . . . . . . . . 5524 1 1012 . 1 1 84 84 TYR CA C 13 55.550 . . 1 . . . . . . . . 5524 1 1013 . 1 1 84 84 TYR HA H 1 4.780 . . 1 . . . . . . . . 5524 1 1014 . 1 1 84 84 TYR CB C 13 44.820 . . 1 . . . . . . . . 5524 1 1015 . 1 1 84 84 TYR HB3 H 1 2.330 . . 2 . . . . . . . . 5524 1 1016 . 1 1 84 84 TYR HB2 H 1 2.130 . . 2 . . . . . . . . 5524 1 1017 . 1 1 84 84 TYR HD1 H 1 6.930 . . 1 . . . . . . . . 5524 1 1018 . 1 1 84 84 TYR HD2 H 1 6.930 . . 1 . . . . . . . . 5524 1 1019 . 1 1 84 84 TYR C C 13 174.940 . . 1 . . . . . . . . 5524 1 1020 . 1 1 85 85 TYR N N 15 121.410 . . 1 . . . . . . . . 5524 1 1021 . 1 1 85 85 TYR H H 1 9.770 . . 1 . . . . . . . . 5524 1 1022 . 1 1 85 85 TYR CA C 13 57.750 . . 1 . . . . . . . . 5524 1 1023 . 1 1 85 85 TYR HA H 1 4.170 . . 1 . . . . . . . . 5524 1 1024 . 1 1 85 85 TYR CB C 13 40.950 . . 1 . . . . . . . . 5524 1 1025 . 1 1 85 85 TYR HB3 H 1 1.580 . . 2 . . . . . . . . 5524 1 1026 . 1 1 85 85 TYR HB2 H 1 1.330 . . 2 . . . . . . . . 5524 1 1027 . 1 1 85 85 TYR CD1 C 13 131.570 . . 1 . . . . . . . . 5524 1 1028 . 1 1 85 85 TYR HD1 H 1 5.430 . . 1 . . . . . . . . 5524 1 1029 . 1 1 85 85 TYR CE1 C 13 116.570 . . 1 . . . . . . . . 5524 1 1030 . 1 1 85 85 TYR HE1 H 1 6.360 . . 1 . . . . . . . . 5524 1 1031 . 1 1 85 85 TYR CE2 C 13 116.570 . . 1 . . . . . . . . 5524 1 1032 . 1 1 85 85 TYR HE2 H 1 6.360 . . 1 . . . . . . . . 5524 1 1033 . 1 1 85 85 TYR CD2 C 13 131.570 . . 1 . . . . . . . . 5524 1 1034 . 1 1 85 85 TYR HD2 H 1 5.430 . . 1 . . . . . . . . 5524 1 1035 . 1 1 85 85 TYR C C 13 172.470 . . 1 . . . . . . . . 5524 1 1036 . 1 1 86 86 PHE N N 15 125.270 . . 1 . . . . . . . . 5524 1 1037 . 1 1 86 86 PHE H H 1 7.240 . . 1 . . . . . . . . 5524 1 1038 . 1 1 86 86 PHE CA C 13 55.480 . . 1 . . . . . . . . 5524 1 1039 . 1 1 86 86 PHE HA H 1 4.090 . . 1 . . . . . . . . 5524 1 1040 . 1 1 86 86 PHE CB C 13 40.200 . . 1 . . . . . . . . 5524 1 1041 . 1 1 86 86 PHE HB3 H 1 2.490 . . 2 . . . . . . . . 5524 1 1042 . 1 1 86 86 PHE HB2 H 1 2.260 . . 2 . . . . . . . . 5524 1 1043 . 1 1 86 86 PHE HD1 H 1 7.030 . . 1 . . . . . . . . 5524 1 1044 . 1 1 86 86 PHE HD2 H 1 7.030 . . 1 . . . . . . . . 5524 1 1045 . 1 1 86 86 PHE C C 13 175.770 . . 1 . . . . . . . . 5524 1 1046 . 1 1 87 87 MET N N 15 125.330 . . 1 . . . . . . . . 5524 1 1047 . 1 1 87 87 MET H H 1 8.630 . . 1 . . . . . . . . 5524 1 1048 . 1 1 87 87 MET CA C 13 53.390 . . 1 . . . . . . . . 5524 1 1049 . 1 1 87 87 MET HA H 1 4.100 . . 1 . . . . . . . . 5524 1 1050 . 1 1 87 87 MET CB C 13 31.060 . . 1 . . . . . . . . 5524 1 1051 . 1 1 87 87 MET HB3 H 1 2.170 . . 1 . . . . . . . . 5524 1 1052 . 1 1 87 87 MET HB2 H 1 2.170 . . 1 . . . . . . . . 5524 1 1053 . 1 1 87 87 MET CG C 13 32.170 . . 1 . . . . . . . . 5524 1 1054 . 1 1 87 87 MET HG3 H 1 2.750 . . 2 . . . . . . . . 5524 1 1055 . 1 1 87 87 MET HG2 H 1 2.550 . . 2 . . . . . . . . 5524 1 1056 . 1 1 87 87 MET CE C 13 17.870 . . 1 . . . . . . . . 5524 1 1057 . 1 1 87 87 MET HE1 H 1 2.040 . . 1 . . . . . . . . 5524 1 1058 . 1 1 87 87 MET HE2 H 1 2.040 . . 1 . . . . . . . . 5524 1 1059 . 1 1 87 87 MET HE3 H 1 2.040 . . 1 . . . . . . . . 5524 1 1060 . 1 1 87 87 MET C C 13 177.200 . . 1 . . . . . . . . 5524 1 1061 . 1 1 88 88 PRO CA C 13 64.860 . . 1 . . . . . . . . 5524 1 1062 . 1 1 88 88 PRO HA H 1 4.080 . . 1 . . . . . . . . 5524 1 1063 . 1 1 88 88 PRO CB C 13 31.800 . . 1 . . . . . . . . 5524 1 1064 . 1 1 88 88 PRO HB3 H 1 2.330 . . 2 . . . . . . . . 5524 1 1065 . 1 1 88 88 PRO HB2 H 1 2.040 . . 2 . . . . . . . . 5524 1 1066 . 1 1 88 88 PRO CG C 13 27.190 . . 1 . . . . . . . . 5524 1 1067 . 1 1 88 88 PRO HG3 H 1 2.180 . . 2 . . . . . . . . 5524 1 1068 . 1 1 88 88 PRO HG2 H 1 1.940 . . 2 . . . . . . . . 5524 1 1069 . 1 1 88 88 PRO CD C 13 50.740 . . 1 . . . . . . . . 5524 1 1070 . 1 1 88 88 PRO HD3 H 1 3.860 . . 2 . . . . . . . . 5524 1 1071 . 1 1 88 88 PRO HD2 H 1 3.820 . . 2 . . . . . . . . 5524 1 1072 . 1 1 88 88 PRO C C 13 176.930 . . 1 . . . . . . . . 5524 1 1073 . 1 1 89 89 ASP N N 15 111.390 . . 1 . . . . . . . . 5524 1 1074 . 1 1 89 89 ASP H H 1 8.750 . . 1 . . . . . . . . 5524 1 1075 . 1 1 89 89 ASP CA C 13 55.100 . . 1 . . . . . . . . 5524 1 1076 . 1 1 89 89 ASP HA H 1 4.720 . . 1 . . . . . . . . 5524 1 1077 . 1 1 89 89 ASP CB C 13 40.050 . . 1 . . . . . . . . 5524 1 1078 . 1 1 89 89 ASP HB3 H 1 2.850 . . 2 . . . . . . . . 5524 1 1079 . 1 1 89 89 ASP HB2 H 1 2.780 . . 2 . . . . . . . . 5524 1 1080 . 1 1 89 89 ASP C C 13 178.050 . . 1 . . . . . . . . 5524 1 1081 . 1 1 90 90 THR N N 15 107.540 . . 1 . . . . . . . . 5524 1 1082 . 1 1 90 90 THR H H 1 7.020 . . 1 . . . . . . . . 5524 1 1083 . 1 1 90 90 THR CA C 13 61.150 . . 1 . . . . . . . . 5524 1 1084 . 1 1 90 90 THR HA H 1 4.560 . . 1 . . . . . . . . 5524 1 1085 . 1 1 90 90 THR CB C 13 71.670 . . 1 . . . . . . . . 5524 1 1086 . 1 1 90 90 THR HB H 1 4.320 . . 1 . . . . . . . . 5524 1 1087 . 1 1 90 90 THR CG2 C 13 20.720 . . 1 . . . . . . . . 5524 1 1088 . 1 1 90 90 THR HG21 H 1 1.220 . . 1 . . . . . . . . 5524 1 1089 . 1 1 90 90 THR HG22 H 1 1.220 . . 1 . . . . . . . . 5524 1 1090 . 1 1 90 90 THR HG23 H 1 1.220 . . 1 . . . . . . . . 5524 1 1091 . 1 1 90 90 THR C C 13 174.420 . . 1 . . . . . . . . 5524 1 1092 . 1 1 91 91 ALA N N 15 119.870 . . 1 . . . . . . . . 5524 1 1093 . 1 1 91 91 ALA H H 1 8.350 . . 1 . . . . . . . . 5524 1 1094 . 1 1 91 91 ALA CA C 13 53.970 . . 1 . . . . . . . . 5524 1 1095 . 1 1 91 91 ALA HA H 1 3.340 . . 1 . . . . . . . . 5524 1 1096 . 1 1 91 91 ALA CB C 13 15.310 . . 1 . . . . . . . . 5524 1 1097 . 1 1 91 91 ALA HB1 H 1 0.410 . . 1 . . . . . . . . 5524 1 1098 . 1 1 91 91 ALA HB2 H 1 0.410 . . 1 . . . . . . . . 5524 1 1099 . 1 1 91 91 ALA HB3 H 1 0.410 . . 1 . . . . . . . . 5524 1 1100 . 1 1 91 91 ALA C C 13 174.390 . . 1 . . . . . . . . 5524 1 1101 . 1 1 92 92 MET N N 15 116.530 . . 1 . . . . . . . . 5524 1 1102 . 1 1 92 92 MET H H 1 7.220 . . 1 . . . . . . . . 5524 1 1103 . 1 1 92 92 MET CA C 13 54.720 . . 1 . . . . . . . . 5524 1 1104 . 1 1 92 92 MET HA H 1 3.850 . . 1 . . . . . . . . 5524 1 1105 . 1 1 92 92 MET CB C 13 33.390 . . 1 . . . . . . . . 5524 1 1106 . 1 1 92 92 MET HB3 H 1 1.590 . . 1 . . . . . . . . 5524 1 1107 . 1 1 92 92 MET HB2 H 1 1.590 . . 1 . . . . . . . . 5524 1 1108 . 1 1 92 92 MET CG C 13 30.870 . . 1 . . . . . . . . 5524 1 1109 . 1 1 92 92 MET HG3 H 1 2.220 . . 2 . . . . . . . . 5524 1 1110 . 1 1 92 92 MET HG2 H 1 2.170 . . 2 . . . . . . . . 5524 1 1111 . 1 1 92 92 MET CE C 13 17.270 . . 1 . . . . . . . . 5524 1 1112 . 1 1 92 92 MET HE1 H 1 2.190 . . 1 . . . . . . . . 5524 1 1113 . 1 1 92 92 MET HE2 H 1 2.190 . . 1 . . . . . . . . 5524 1 1114 . 1 1 92 92 MET HE3 H 1 2.190 . . 1 . . . . . . . . 5524 1 1115 . 1 1 92 92 MET C C 13 176.770 . . 1 . . . . . . . . 5524 1 1116 . 1 1 93 93 ALA N N 15 125.270 . . 1 . . . . . . . . 5524 1 1117 . 1 1 93 93 ALA H H 1 9.090 . . 1 . . . . . . . . 5524 1 1118 . 1 1 93 93 ALA CA C 13 51.700 . . 1 . . . . . . . . 5524 1 1119 . 1 1 93 93 ALA HA H 1 3.810 . . 1 . . . . . . . . 5524 1 1120 . 1 1 93 93 ALA CB C 13 16.980 . . 1 . . . . . . . . 5524 1 1121 . 1 1 93 93 ALA HB1 H 1 1.000 . . 1 . . . . . . . . 5524 1 1122 . 1 1 93 93 ALA HB2 H 1 1.000 . . 1 . . . . . . . . 5524 1 1123 . 1 1 93 93 ALA HB3 H 1 1.000 . . 1 . . . . . . . . 5524 1 1124 . 1 1 93 93 ALA C C 13 179.900 . . 1 . . . . . . . . 5524 1 1125 . 1 1 94 94 ALA N N 15 126.810 . . 1 . . . . . . . . 5524 1 1126 . 1 1 94 94 ALA H H 1 8.370 . . 1 . . . . . . . . 5524 1 1127 . 1 1 94 94 ALA CA C 13 52.000 . . 1 . . . . . . . . 5524 1 1128 . 1 1 94 94 ALA HA H 1 3.010 . . 1 . . . . . . . . 5524 1 1129 . 1 1 94 94 ALA CB C 13 15.240 . . 1 . . . . . . . . 5524 1 1130 . 1 1 94 94 ALA HB1 H 1 -0.730 . . 1 . . . . . . . . 5524 1 1131 . 1 1 94 94 ALA HB2 H 1 -0.730 . . 1 . . . . . . . . 5524 1 1132 . 1 1 94 94 ALA HB3 H 1 -0.730 . . 1 . . . . . . . . 5524 1 1133 . 1 1 94 94 ALA C C 13 175.250 . . 1 . . . . . . . . 5524 1 1134 . 1 1 95 95 ALA N N 15 122.180 . . 1 . . . . . . . . 5524 1 1135 . 1 1 95 95 ALA H H 1 6.770 . . 1 . . . . . . . . 5524 1 1136 . 1 1 95 95 ALA CA C 13 51.850 . . 1 . . . . . . . . 5524 1 1137 . 1 1 95 95 ALA HA H 1 4.350 . . 1 . . . . . . . . 5524 1 1138 . 1 1 95 95 ALA CB C 13 21.060 . . 1 . . . . . . . . 5524 1 1139 . 1 1 95 95 ALA HB1 H 1 1.060 . . 1 . . . . . . . . 5524 1 1140 . 1 1 95 95 ALA HB2 H 1 1.060 . . 1 . . . . . . . . 5524 1 1141 . 1 1 95 95 ALA HB3 H 1 1.060 . . 1 . . . . . . . . 5524 1 1142 . 1 1 95 95 ALA C C 13 176.810 . . 1 . . . . . . . . 5524 1 1143 . 1 1 96 96 GLY N N 15 109.850 . . 1 . . . . . . . . 5524 1 1144 . 1 1 96 96 GLY H H 1 7.300 . . 1 . . . . . . . . 5524 1 1145 . 1 1 96 96 GLY CA C 13 46.330 . . 1 . . . . . . . . 5524 1 1146 . 1 1 96 96 GLY HA3 H 1 4.070 . . 2 . . . . . . . . 5524 1 1147 . 1 1 96 96 GLY HA2 H 1 3.640 . . 2 . . . . . . . . 5524 1 1148 . 1 1 96 96 GLY C C 13 174.740 . . 1 . . . . . . . . 5524 1 1149 . 1 1 97 97 GLY N N 15 106.770 . . 1 . . . . . . . . 5524 1 1150 . 1 1 97 97 GLY H H 1 8.210 . . 1 . . . . . . . . 5524 1 1151 . 1 1 97 97 GLY CA C 13 44.890 . . 1 . . . . . . . . 5524 1 1152 . 1 1 97 97 GLY HA3 H 1 4.300 . . 2 . . . . . . . . 5524 1 1153 . 1 1 97 97 GLY HA2 H 1 3.710 . . 2 . . . . . . . . 5524 1 1154 . 1 1 97 97 GLY C C 13 171.440 . . 1 . . . . . . . . 5524 1 1155 . 1 1 98 98 LEU N N 15 121.410 . . 1 . . . . . . . . 5524 1 1156 . 1 1 98 98 LEU H H 1 8.130 . . 1 . . . . . . . . 5524 1 1157 . 1 1 98 98 LEU CA C 13 53.820 . . 1 . . . . . . . . 5524 1 1158 . 1 1 98 98 LEU HA H 1 5.330 . . 1 . . . . . . . . 5524 1 1159 . 1 1 98 98 LEU CB C 13 42.770 . . 1 . . . . . . . . 5524 1 1160 . 1 1 98 98 LEU HB3 H 1 1.690 . . 2 . . . . . . . . 5524 1 1161 . 1 1 98 98 LEU HB2 H 1 1.200 . . 2 . . . . . . . . 5524 1 1162 . 1 1 98 98 LEU CG C 13 25.410 . . 1 . . . . . . . . 5524 1 1163 . 1 1 98 98 LEU HG H 1 1.720 . . 1 . . . . . . . . 5524 1 1164 . 1 1 98 98 LEU CD1 C 13 22.320 . . 1 . . . . . . . . 5524 1 1165 . 1 1 98 98 LEU HD11 H 1 0.870 . . 2 . . . . . . . . 5524 1 1166 . 1 1 98 98 LEU HD12 H 1 0.870 . . 2 . . . . . . . . 5524 1 1167 . 1 1 98 98 LEU HD13 H 1 0.870 . . 2 . . . . . . . . 5524 1 1168 . 1 1 98 98 LEU CD2 C 13 24.370 . . 1 . . . . . . . . 5524 1 1169 . 1 1 98 98 LEU HD21 H 1 0.860 . . 2 . . . . . . . . 5524 1 1170 . 1 1 98 98 LEU HD22 H 1 0.860 . . 2 . . . . . . . . 5524 1 1171 . 1 1 98 98 LEU HD23 H 1 0.860 . . 2 . . . . . . . . 5524 1 1172 . 1 1 98 98 LEU C C 13 177.930 . . 1 . . . . . . . . 5524 1 1173 . 1 1 99 99 PHE N N 15 121.930 . . 1 . . . . . . . . 5524 1 1174 . 1 1 99 99 PHE H H 1 9.520 . . 1 . . . . . . . . 5524 1 1175 . 1 1 99 99 PHE CA C 13 56.990 . . 1 . . . . . . . . 5524 1 1176 . 1 1 99 99 PHE HA H 1 4.600 . . 1 . . . . . . . . 5524 1 1177 . 1 1 99 99 PHE CB C 13 42.770 . . 1 . . . . . . . . 5524 1 1178 . 1 1 99 99 PHE HB3 H 1 2.850 . . 2 . . . . . . . . 5524 1 1179 . 1 1 99 99 PHE HB2 H 1 2.780 . . 2 . . . . . . . . 5524 1 1180 . 1 1 99 99 PHE C C 13 173.910 . . 1 . . . . . . . . 5524 1 1181 . 1 1 100 100 GLU N N 15 124.500 . . 1 . . . . . . . . 5524 1 1182 . 1 1 100 100 GLU H H 1 8.770 . . 1 . . . . . . . . 5524 1 1183 . 1 1 100 100 GLU CA C 13 54.720 . . 1 . . . . . . . . 5524 1 1184 . 1 1 100 100 GLU HA H 1 4.960 . . 1 . . . . . . . . 5524 1 1185 . 1 1 100 100 GLU CB C 13 29.910 . . 1 . . . . . . . . 5524 1 1186 . 1 1 100 100 GLU HB3 H 1 2.060 . . 2 . . . . . . . . 5524 1 1187 . 1 1 100 100 GLU HB2 H 1 1.720 . . 2 . . . . . . . . 5524 1 1188 . 1 1 100 100 GLU CG C 13 34.670 . . 1 . . . . . . . . 5524 1 1189 . 1 1 100 100 GLU HG3 H 1 2.070 . . 2 . . . . . . . . 5524 1 1190 . 1 1 100 100 GLU HG2 H 1 1.880 . . 2 . . . . . . . . 5524 1 1191 . 1 1 100 100 GLU C C 13 175.840 . . 1 . . . . . . . . 5524 1 1192 . 1 1 101 101 ILE N N 15 129.380 . . 1 . . . . . . . . 5524 1 1193 . 1 1 101 101 ILE H H 1 9.420 . . 1 . . . . . . . . 5524 1 1194 . 1 1 101 101 ILE CA C 13 60.320 . . 1 . . . . . . . . 5524 1 1195 . 1 1 101 101 ILE HA H 1 4.220 . . 1 . . . . . . . . 5524 1 1196 . 1 1 101 101 ILE CB C 13 40.430 . . 1 . . . . . . . . 5524 1 1197 . 1 1 101 101 ILE HB H 1 1.860 . . 1 . . . . . . . . 5524 1 1198 . 1 1 101 101 ILE CG1 C 13 26.470 . . 2 . . . . . . . . 5524 1 1199 . 1 1 101 101 ILE HG13 H 1 1.150 . . 1 . . . . . . . . 5524 1 1200 . 1 1 101 101 ILE HG12 H 1 0.380 . . 1 . . . . . . . . 5524 1 1201 . 1 1 101 101 ILE CD1 C 13 13.470 . . 1 . . . . . . . . 5524 1 1202 . 1 1 101 101 ILE HD11 H 1 -0.090 . . 1 . . . . . . . . 5524 1 1203 . 1 1 101 101 ILE HD12 H 1 -0.090 . . 1 . . . . . . . . 5524 1 1204 . 1 1 101 101 ILE HD13 H 1 -0.090 . . 1 . . . . . . . . 5524 1 1205 . 1 1 101 101 ILE CG2 C 13 16.070 . . 1 . . . . . . . . 5524 1 1206 . 1 1 101 101 ILE HG21 H 1 0.310 . . 1 . . . . . . . . 5524 1 1207 . 1 1 101 101 ILE HG22 H 1 0.310 . . 1 . . . . . . . . 5524 1 1208 . 1 1 101 101 ILE HG23 H 1 0.310 . . 1 . . . . . . . . 5524 1 1209 . 1 1 101 101 ILE C C 13 176.410 . . 1 . . . . . . . . 5524 1 1210 . 1 1 102 102 ASP N N 15 128.840 . . 1 . . . . . . . . 5524 1 1211 . 1 1 102 102 ASP H H 1 9.440 . . 1 . . . . . . . . 5524 1 1212 . 1 1 102 102 ASP CA C 13 54.950 . . 1 . . . . . . . . 5524 1 1213 . 1 1 102 102 ASP HA H 1 4.360 . . 1 . . . . . . . . 5524 1 1214 . 1 1 102 102 ASP CB C 13 39.970 . . 1 . . . . . . . . 5524 1 1215 . 1 1 102 102 ASP HB3 H 1 3.070 . . 2 . . . . . . . . 5524 1 1216 . 1 1 102 102 ASP HB2 H 1 2.870 . . 2 . . . . . . . . 5524 1 1217 . 1 1 102 102 ASP C C 13 176.390 . . 1 . . . . . . . . 5524 1 1218 . 1 1 103 103 GLY N N 15 102.400 . . 1 . . . . . . . . 5524 1 1219 . 1 1 103 103 GLY H H 1 8.570 . . 1 . . . . . . . . 5524 1 1220 . 1 1 103 103 GLY CA C 13 45.350 . . 1 . . . . . . . . 5524 1 1221 . 1 1 103 103 GLY HA3 H 1 4.140 . . 2 . . . . . . . . 5524 1 1222 . 1 1 103 103 GLY HA2 H 1 3.690 . . 2 . . . . . . . . 5524 1 1223 . 1 1 103 103 GLY C C 13 173.910 . . 1 . . . . . . . . 5524 1 1224 . 1 1 104 104 VAL N N 15 122.710 . . 1 . . . . . . . . 5524 1 1225 . 1 1 104 104 VAL H H 1 7.700 . . 1 . . . . . . . . 5524 1 1226 . 1 1 104 104 VAL CA C 13 60.770 . . 1 . . . . . . . . 5524 1 1227 . 1 1 104 104 VAL HA H 1 4.110 . . 1 . . . . . . . . 5524 1 1228 . 1 1 104 104 VAL CB C 13 34.370 . . 1 . . . . . . . . 5524 1 1229 . 1 1 104 104 VAL HB H 1 1.880 . . 1 . . . . . . . . 5524 1 1230 . 1 1 104 104 VAL CG2 C 13 20.170 . . 1 . . . . . . . . 5524 1 1231 . 1 1 104 104 VAL HG21 H 1 0.880 . . 2 . . . . . . . . 5524 1 1232 . 1 1 104 104 VAL HG22 H 1 0.880 . . 2 . . . . . . . . 5524 1 1233 . 1 1 104 104 VAL HG23 H 1 0.880 . . 2 . . . . . . . . 5524 1 1234 . 1 1 104 104 VAL CG1 C 13 19.670 . . 1 . . . . . . . . 5524 1 1235 . 1 1 104 104 VAL HG11 H 1 0.340 . . 2 . . . . . . . . 5524 1 1236 . 1 1 104 104 VAL HG12 H 1 0.340 . . 2 . . . . . . . . 5524 1 1237 . 1 1 104 104 VAL HG13 H 1 0.340 . . 2 . . . . . . . . 5524 1 1238 . 1 1 104 104 VAL C C 13 173.390 . . 1 . . . . . . . . 5524 1 1239 . 1 1 105 105 ILE N N 15 125.210 . . 1 . . . . . . . . 5524 1 1240 . 1 1 105 105 ILE H H 1 7.990 . . 1 . . . . . . . . 5524 1 1241 . 1 1 105 105 ILE CA C 13 60.470 . . 1 . . . . . . . . 5524 1 1242 . 1 1 105 105 ILE HA H 1 4.520 . . 1 . . . . . . . . 5524 1 1243 . 1 1 105 105 ILE CB C 13 37.470 . . 1 . . . . . . . . 5524 1 1244 . 1 1 105 105 ILE HB H 1 1.490 . . 1 . . . . . . . . 5524 1 1245 . 1 1 105 105 ILE CG1 C 13 27.470 . . 2 . . . . . . . . 5524 1 1246 . 1 1 105 105 ILE HG13 H 1 1.370 . . 1 . . . . . . . . 5524 1 1247 . 1 1 105 105 ILE HG12 H 1 0.960 . . 1 . . . . . . . . 5524 1 1248 . 1 1 105 105 ILE CD1 C 13 10.870 . . 1 . . . . . . . . 5524 1 1249 . 1 1 105 105 ILE HD11 H 1 0.600 . . 1 . . . . . . . . 5524 1 1250 . 1 1 105 105 ILE HD12 H 1 0.600 . . 1 . . . . . . . . 5524 1 1251 . 1 1 105 105 ILE HD13 H 1 0.600 . . 1 . . . . . . . . 5524 1 1252 . 1 1 105 105 ILE CG2 C 13 18.170 . . 1 . . . . . . . . 5524 1 1253 . 1 1 105 105 ILE HG21 H 1 0.730 . . 1 . . . . . . . . 5524 1 1254 . 1 1 105 105 ILE HG22 H 1 0.730 . . 1 . . . . . . . . 5524 1 1255 . 1 1 105 105 ILE HG23 H 1 0.730 . . 1 . . . . . . . . 5524 1 1256 . 1 1 105 105 ILE C C 13 175.460 . . 1 . . . . . . . . 5524 1 1257 . 1 1 106 106 TYR N N 15 126.290 . . 1 . . . . . . . . 5524 1 1258 . 1 1 106 106 TYR H H 1 9.010 . . 1 . . . . . . . . 5524 1 1259 . 1 1 106 106 TYR CA C 13 56.310 . . 1 . . . . . . . . 5524 1 1260 . 1 1 106 106 TYR HA H 1 4.700 . . 1 . . . . . . . . 5524 1 1261 . 1 1 106 106 TYR CB C 13 43.380 . . 1 . . . . . . . . 5524 1 1262 . 1 1 106 106 TYR HB3 H 1 2.840 . . 1 . . . . . . . . 5524 1 1263 . 1 1 106 106 TYR HB2 H 1 2.840 . . 1 . . . . . . . . 5524 1 1264 . 1 1 106 106 TYR CD1 C 13 133.270 . . 1 . . . . . . . . 5524 1 1265 . 1 1 106 106 TYR HD1 H 1 7.210 . . 1 . . . . . . . . 5524 1 1266 . 1 1 106 106 TYR CE1 C 13 117.470 . . 1 . . . . . . . . 5524 1 1267 . 1 1 106 106 TYR HE1 H 1 6.980 . . 1 . . . . . . . . 5524 1 1268 . 1 1 106 106 TYR CE2 C 13 117.470 . . 1 . . . . . . . . 5524 1 1269 . 1 1 106 106 TYR HE2 H 1 6.980 . . 1 . . . . . . . . 5524 1 1270 . 1 1 106 106 TYR CD2 C 13 133.270 . . 1 . . . . . . . . 5524 1 1271 . 1 1 106 106 TYR HD2 H 1 7.210 . . 1 . . . . . . . . 5524 1 1272 . 1 1 106 106 TYR C C 13 173.670 . . 1 . . . . . . . . 5524 1 1273 . 1 1 107 107 PHE N N 15 121.160 . . 1 . . . . . . . . 5524 1 1274 . 1 1 107 107 PHE H H 1 8.820 . . 1 . . . . . . . . 5524 1 1275 . 1 1 107 107 PHE CA C 13 57.220 . . 1 . . . . . . . . 5524 1 1276 . 1 1 107 107 PHE HA H 1 4.990 . . 1 . . . . . . . . 5524 1 1277 . 1 1 107 107 PHE CB C 13 40.500 . . 1 . . . . . . . . 5524 1 1278 . 1 1 107 107 PHE HB3 H 1 3.220 . . 2 . . . . . . . . 5524 1 1279 . 1 1 107 107 PHE HB2 H 1 2.850 . . 2 . . . . . . . . 5524 1 1280 . 1 1 107 107 PHE CD1 C 13 130.770 . . 1 . . . . . . . . 5524 1 1281 . 1 1 107 107 PHE HD1 H 1 7.140 . . 1 . . . . . . . . 5524 1 1282 . 1 1 107 107 PHE HE1 H 1 7.280 . . 1 . . . . . . . . 5524 1 1283 . 1 1 107 107 PHE HE2 H 1 7.280 . . 1 . . . . . . . . 5524 1 1284 . 1 1 107 107 PHE CD2 C 13 130.770 . . 1 . . . . . . . . 5524 1 1285 . 1 1 107 107 PHE HD2 H 1 7.140 . . 1 . . . . . . . . 5524 1 1286 . 1 1 107 107 PHE C C 13 173.410 . . 1 . . . . . . . . 5524 1 1287 . 1 1 108 108 PHE N N 15 123.470 . . 1 . . . . . . . . 5524 1 1288 . 1 1 108 108 PHE H H 1 7.990 . . 1 . . . . . . . . 5524 1 1289 . 1 1 108 108 PHE CA C 13 56.100 . . 1 . . . . . . . . 5524 1 1290 . 1 1 108 108 PHE HA H 1 4.670 . . 1 . . . . . . . . 5524 1 1291 . 1 1 108 108 PHE CB C 13 42.240 . . 1 . . . . . . . . 5524 1 1292 . 1 1 108 108 PHE HB3 H 1 2.640 . . 2 . . . . . . . . 5524 1 1293 . 1 1 108 108 PHE HB2 H 1 2.360 . . 2 . . . . . . . . 5524 1 1294 . 1 1 108 108 PHE C C 13 176.520 . . 1 . . . . . . . . 5524 1 1295 . 1 1 109 109 GLY N N 15 106.500 . . 1 . . . . . . . . 5524 1 1296 . 1 1 109 109 GLY H H 1 8.540 . . 1 . . . . . . . . 5524 1 1297 . 1 1 109 109 GLY CA C 13 44.210 . . 1 . . . . . . . . 5524 1 1298 . 1 1 109 109 GLY HA3 H 1 4.230 . . 1 . . . . . . . . 5524 1 1299 . 1 1 109 109 GLY HA2 H 1 4.230 . . 1 . . . . . . . . 5524 1 1300 . 1 1 109 109 GLY C C 13 177.700 . . 1 . . . . . . . . 5524 1 1301 . 1 1 110 110 VAL N N 15 119.870 . . 1 . . . . . . . . 5524 1 1302 . 1 1 110 110 VAL H H 1 8.980 . . 1 . . . . . . . . 5524 1 1303 . 1 1 110 110 VAL CA C 13 64.940 . . 1 . . . . . . . . 5524 1 1304 . 1 1 110 110 VAL HA H 1 3.740 . . 1 . . . . . . . . 5524 1 1305 . 1 1 110 110 VAL CB C 13 31.270 . . 1 . . . . . . . . 5524 1 1306 . 1 1 110 110 VAL HB H 1 2.250 . . 1 . . . . . . . . 5524 1 1307 . 1 1 110 110 VAL CG2 C 13 19.770 . . 1 . . . . . . . . 5524 1 1308 . 1 1 110 110 VAL HG21 H 1 1.060 . . 2 . . . . . . . . 5524 1 1309 . 1 1 110 110 VAL HG22 H 1 1.060 . . 2 . . . . . . . . 5524 1 1310 . 1 1 110 110 VAL HG23 H 1 1.060 . . 2 . . . . . . . . 5524 1 1311 . 1 1 110 110 VAL CG1 C 13 18.970 . . 1 . . . . . . . . 5524 1 1312 . 1 1 110 110 VAL HG11 H 1 1.040 . . 2 . . . . . . . . 5524 1 1313 . 1 1 110 110 VAL HG12 H 1 1.040 . . 2 . . . . . . . . 5524 1 1314 . 1 1 110 110 VAL HG13 H 1 1.040 . . 2 . . . . . . . . 5524 1 1315 . 1 1 110 110 VAL C C 13 175.190 . . 1 . . . . . . . . 5524 1 1316 . 1 1 111 111 ASP N N 15 117.300 . . 1 . . . . . . . . 5524 1 1317 . 1 1 111 111 ASP H H 1 8.240 . . 1 . . . . . . . . 5524 1 1318 . 1 1 111 111 ASP CA C 13 52.000 . . 1 . . . . . . . . 5524 1 1319 . 1 1 111 111 ASP HA H 1 4.360 . . 1 . . . . . . . . 5524 1 1320 . 1 1 111 111 ASP CB C 13 39.900 . . 1 . . . . . . . . 5524 1 1321 . 1 1 111 111 ASP HB3 H 1 2.990 . . 2 . . . . . . . . 5524 1 1322 . 1 1 111 111 ASP HB2 H 1 2.570 . . 2 . . . . . . . . 5524 1 1323 . 1 1 111 111 ASP C C 13 176.090 . . 1 . . . . . . . . 5524 1 1324 . 1 1 112 112 GLY N N 15 106.250 . . 1 . . . . . . . . 5524 1 1325 . 1 1 112 112 GLY H H 1 7.920 . . 1 . . . . . . . . 5524 1 1326 . 1 1 112 112 GLY CA C 13 43.910 . . 1 . . . . . . . . 5524 1 1327 . 1 1 112 112 GLY HA3 H 1 4.040 . . 1 . . . . . . . . 5524 1 1328 . 1 1 112 112 GLY HA2 H 1 4.040 . . 1 . . . . . . . . 5524 1 1329 . 1 1 112 112 GLY C C 13 172.590 . . 1 . . . . . . . . 5524 1 1330 . 1 1 113 113 VAL N N 15 118.840 . . 1 . . . . . . . . 5524 1 1331 . 1 1 113 113 VAL H H 1 7.170 . . 1 . . . . . . . . 5524 1 1332 . 1 1 113 113 VAL CA C 13 62.900 . . 1 . . . . . . . . 5524 1 1333 . 1 1 113 113 VAL HA H 1 3.430 . . 1 . . . . . . . . 5524 1 1334 . 1 1 113 113 VAL CB C 13 31.350 . . 1 . . . . . . . . 5524 1 1335 . 1 1 113 113 VAL HB H 1 1.920 . . 1 . . . . . . . . 5524 1 1336 . 1 1 113 113 VAL CG2 C 13 22.270 . . 1 . . . . . . . . 5524 1 1337 . 1 1 113 113 VAL HG21 H 1 0.550 . . 2 . . . . . . . . 5524 1 1338 . 1 1 113 113 VAL HG22 H 1 0.550 . . 2 . . . . . . . . 5524 1 1339 . 1 1 113 113 VAL HG23 H 1 0.550 . . 2 . . . . . . . . 5524 1 1340 . 1 1 113 113 VAL CG1 C 13 20.730 . . 1 . . . . . . . . 5524 1 1341 . 1 1 113 113 VAL HG11 H 1 0.840 . . 2 . . . . . . . . 5524 1 1342 . 1 1 113 113 VAL HG12 H 1 0.840 . . 2 . . . . . . . . 5524 1 1343 . 1 1 113 113 VAL HG13 H 1 0.840 . . 2 . . . . . . . . 5524 1 1344 . 1 1 113 113 VAL C C 13 178.540 . . 1 . . . . . . . . 5524 1 1345 . 1 1 114 114 LYS N N 15 133.500 . . 1 . . . . . . . . 5524 1 1346 . 1 1 114 114 LYS H H 1 9.210 . . 1 . . . . . . . . 5524 1 1347 . 1 1 114 114 LYS CA C 13 56.770 . . 1 . . . . . . . . 5524 1 1348 . 1 1 114 114 LYS HA H 1 3.770 . . 1 . . . . . . . . 5524 1 1349 . 1 1 114 114 LYS CB C 13 31.730 . . 1 . . . . . . . . 5524 1 1350 . 1 1 114 114 LYS HB3 H 1 1.490 . . 1 . . . . . . . . 5524 1 1351 . 1 1 114 114 LYS HB2 H 1 1.490 . . 1 . . . . . . . . 5524 1 1352 . 1 1 114 114 LYS CG C 13 21.270 . . 1 . . . . . . . . 5524 1 1353 . 1 1 114 114 LYS HG3 H 1 1.490 . . 2 . . . . . . . . 5524 1 1354 . 1 1 114 114 LYS HG2 H 1 0.760 . . 2 . . . . . . . . 5524 1 1355 . 1 1 114 114 LYS CD C 13 27.970 . . 1 . . . . . . . . 5524 1 1356 . 1 1 114 114 LYS HD3 H 1 1.590 . . 2 . . . . . . . . 5524 1 1357 . 1 1 114 114 LYS HD2 H 1 1.290 . . 2 . . . . . . . . 5524 1 1358 . 1 1 114 114 LYS CE C 13 40.370 . . 1 . . . . . . . . 5524 1 1359 . 1 1 114 114 LYS HE3 H 1 2.800 . . 2 . . . . . . . . 5524 1 1360 . 1 1 114 114 LYS HE2 H 1 2.690 . . 2 . . . . . . . . 5524 1 1361 . 1 1 114 114 LYS C C 13 176.180 . . 1 . . . . . . . . 5524 1 1362 . 1 1 115 115 ALA N N 15 133.000 . . 1 . . . . . . . . 5524 1 1363 . 1 1 115 115 ALA H H 1 8.690 . . 1 . . . . . . . . 5524 1 1364 . 1 1 115 115 ALA CA C 13 50.490 . . 1 . . . . . . . . 5524 1 1365 . 1 1 115 115 ALA HA H 1 4.600 . . 1 . . . . . . . . 5524 1 1366 . 1 1 115 115 ALA CB C 13 18.570 . . 1 . . . . . . . . 5524 1 1367 . 1 1 115 115 ALA HB1 H 1 1.510 . . 1 . . . . . . . . 5524 1 1368 . 1 1 115 115 ALA HB2 H 1 1.510 . . 1 . . . . . . . . 5524 1 1369 . 1 1 115 115 ALA HB3 H 1 1.510 . . 1 . . . . . . . . 5524 1 1370 . 1 1 115 115 ALA C C 13 175.160 . . 1 . . . . . . . . 5524 1 1371 . 1 1 116 116 PRO CA C 13 64.720 . . 1 . . . . . . . . 5524 1 1372 . 1 1 116 116 PRO HA H 1 4.130 . . 1 . . . . . . . . 5524 1 1373 . 1 1 116 116 PRO CB C 13 31.070 . . 1 . . . . . . . . 5524 1 1374 . 1 1 116 116 PRO HB3 H 1 2.240 . . 2 . . . . . . . . 5524 1 1375 . 1 1 116 116 PRO HB2 H 1 1.870 . . 2 . . . . . . . . 5524 1 1376 . 1 1 116 116 PRO CG C 13 26.370 . . 1 . . . . . . . . 5524 1 1377 . 1 1 116 116 PRO HG3 H 1 2.020 . . 2 . . . . . . . . 5524 1 1378 . 1 1 116 116 PRO HG2 H 1 1.950 . . 2 . . . . . . . . 5524 1 1379 . 1 1 116 116 PRO CD C 13 50.170 . . 1 . . . . . . . . 5524 1 1380 . 1 1 116 116 PRO HD3 H 1 3.860 . . 2 . . . . . . . . 5524 1 1381 . 1 1 116 116 PRO HD2 H 1 3.630 . . 2 . . . . . . . . 5524 1 stop_ save_