data_7102 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7102 _Entry.Title ; High-resolution structural and thermodynamic analysis of extreme stabilization of human procarboxypeptidase by computational protein design ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-05-05 _Entry.Accession_date 2006-05-09 _Entry.Last_release_date 2007-04-16 _Entry.Original_release_date 2007-04-16 _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 S. Reichow . . . 7102 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7102 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 234 7102 '15N chemical shifts' 73 7102 '1H chemical shifts' 542 7102 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 . . 2007-04-16 2006-05-05 original author . 7102 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2GJF 'BMRB Entry Tracking System' 7102 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7102 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17196978 _Citation.Full_citation . _Citation.Title 'High-resolution structural and thermodynamic analysis of extreme stabilization of human procarboxypeptidase by computational protein design' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 366 _Citation.Journal_issue 4 _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 1209 _Citation.Page_last 1221 _Citation.Year 2007 _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 G. Dantas . . . 7102 1 2 C. Corrent . . . 7102 1 3 S. Reichow . L. . 7102 1 4 J. Havranek . J. . 7102 1 5 Z. Eletr . M. . 7102 1 6 N. Isern . G. . 7102 1 7 B. Kuhlman . . . 7102 1 8 G. Varani . . . 7102 1 9 E. Merritt . A. . 7102 1 10 D. Baker . . . 7102 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'designed protein' 7102 1 procarboxypeptidase 7102 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_AYE _Assembly.Sf_category assembly _Assembly.Sf_framecode system_AYE _Assembly.Entry_ID 7102 _Assembly.ID 1 _Assembly.Name 'Designed Protein AYE' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 7102 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 'DESIGNED PROTEIN AYE, chain 1' 1 $AYE . . . native . . 1 . . 7102 1 2 'DESIGNED PROTEIN AYE, chain 2' 1 $AYE . . . native . . 1 . . 7102 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 2GJF . . . . . . 7102 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Designed Protein AYE' abbreviation 7102 1 'Designed Protein AYE' system 7102 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AYE _Entity.Sf_category entity _Entity.Sf_framecode AYE _Entity.Entry_ID 7102 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Designed Protein AYE' _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 ; HHHHHHGSKTIFVIVPTNEE QVAFLEALAKQDELNFDWQN PPTEPGQPVVILIPSDMVEW FLEMLKAKGIPFTVYVEE ; _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 78 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1VJQ . "Designed Protein Based On Backbone Conformation Of Procarboxypeptidase-a (1aye) With Sidechains Chosen For Maximal Predicted St" . . . . . 89.74 79 97.14 97.14 1.35e-39 . . . . 7102 1 2 no PDB 2GJF . "Nmr Structure Of The Computationally Designed Procarboxypeptidase-A (1aye) Domain" . . . . . 100.00 78 100.00 100.00 1.63e-48 . . . . 7102 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Designed Protein AYE' abbreviation 7102 1 'Designed Protein AYE' common 7102 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 -5 HIS . 7102 1 2 -4 HIS . 7102 1 3 -3 HIS . 7102 1 4 -2 HIS . 7102 1 5 -1 HIS . 7102 1 6 0 HIS . 7102 1 7 1 GLY . 7102 1 8 2 SER . 7102 1 9 3 LYS . 7102 1 10 4 THR . 7102 1 11 5 ILE . 7102 1 12 6 PHE . 7102 1 13 7 VAL . 7102 1 14 8 ILE . 7102 1 15 9 VAL . 7102 1 16 10 PRO . 7102 1 17 11 THR . 7102 1 18 12 ASN . 7102 1 19 13 GLU . 7102 1 20 14 GLU . 7102 1 21 15 GLN . 7102 1 22 16 VAL . 7102 1 23 17 ALA . 7102 1 24 18 PHE . 7102 1 25 19 LEU . 7102 1 26 20 GLU . 7102 1 27 21 ALA . 7102 1 28 22 LEU . 7102 1 29 23 ALA . 7102 1 30 24 LYS . 7102 1 31 25 GLN . 7102 1 32 26 ASP . 7102 1 33 27 GLU . 7102 1 34 28 LEU . 7102 1 35 29 ASN . 7102 1 36 30 PHE . 7102 1 37 31 ASP . 7102 1 38 32 TRP . 7102 1 39 33 GLN . 7102 1 40 34 ASN . 7102 1 41 35 PRO . 7102 1 42 36 PRO . 7102 1 43 37 THR . 7102 1 44 38 GLU . 7102 1 45 39 PRO . 7102 1 46 40 GLY . 7102 1 47 41 GLN . 7102 1 48 42 PRO . 7102 1 49 43 VAL . 7102 1 50 44 VAL . 7102 1 51 45 ILE . 7102 1 52 46 LEU . 7102 1 53 47 ILE . 7102 1 54 48 PRO . 7102 1 55 49 SER . 7102 1 56 50 ASP . 7102 1 57 51 MET . 7102 1 58 52 VAL . 7102 1 59 53 GLU . 7102 1 60 54 TRP . 7102 1 61 55 PHE . 7102 1 62 56 LEU . 7102 1 63 57 GLU . 7102 1 64 58 MET . 7102 1 65 59 LEU . 7102 1 66 60 LYS . 7102 1 67 61 ALA . 7102 1 68 62 LYS . 7102 1 69 63 GLY . 7102 1 70 64 ILE . 7102 1 71 65 PRO . 7102 1 72 66 PHE . 7102 1 73 67 THR . 7102 1 74 68 VAL . 7102 1 75 69 TYR . 7102 1 76 70 VAL . 7102 1 77 71 GLU . 7102 1 78 72 GLU . 7102 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 . HIS 1 1 7102 1 . HIS 2 2 7102 1 . HIS 3 3 7102 1 . HIS 4 4 7102 1 . HIS 5 5 7102 1 . HIS 6 6 7102 1 . GLY 7 7 7102 1 . SER 8 8 7102 1 . LYS 9 9 7102 1 . THR 10 10 7102 1 . ILE 11 11 7102 1 . PHE 12 12 7102 1 . VAL 13 13 7102 1 . ILE 14 14 7102 1 . VAL 15 15 7102 1 . PRO 16 16 7102 1 . THR 17 17 7102 1 . ASN 18 18 7102 1 . GLU 19 19 7102 1 . GLU 20 20 7102 1 . GLN 21 21 7102 1 . VAL 22 22 7102 1 . ALA 23 23 7102 1 . PHE 24 24 7102 1 . LEU 25 25 7102 1 . GLU 26 26 7102 1 . ALA 27 27 7102 1 . LEU 28 28 7102 1 . ALA 29 29 7102 1 . LYS 30 30 7102 1 . GLN 31 31 7102 1 . ASP 32 32 7102 1 . GLU 33 33 7102 1 . LEU 34 34 7102 1 . ASN 35 35 7102 1 . PHE 36 36 7102 1 . ASP 37 37 7102 1 . TRP 38 38 7102 1 . GLN 39 39 7102 1 . ASN 40 40 7102 1 . PRO 41 41 7102 1 . PRO 42 42 7102 1 . THR 43 43 7102 1 . GLU 44 44 7102 1 . PRO 45 45 7102 1 . GLY 46 46 7102 1 . GLN 47 47 7102 1 . PRO 48 48 7102 1 . VAL 49 49 7102 1 . VAL 50 50 7102 1 . ILE 51 51 7102 1 . LEU 52 52 7102 1 . ILE 53 53 7102 1 . PRO 54 54 7102 1 . SER 55 55 7102 1 . ASP 56 56 7102 1 . MET 57 57 7102 1 . VAL 58 58 7102 1 . GLU 59 59 7102 1 . TRP 60 60 7102 1 . PHE 61 61 7102 1 . LEU 62 62 7102 1 . GLU 63 63 7102 1 . MET 64 64 7102 1 . LEU 65 65 7102 1 . LYS 66 66 7102 1 . ALA 67 67 7102 1 . LYS 68 68 7102 1 . GLY 69 69 7102 1 . ILE 70 70 7102 1 . PRO 71 71 7102 1 . PHE 72 72 7102 1 . THR 73 73 7102 1 . VAL 74 74 7102 1 . TYR 75 75 7102 1 . VAL 76 76 7102 1 . GLU 77 77 7102 1 . GLU 78 78 7102 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 7102 _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 $AYE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 'DE NOVO PROTEIN.' . . 7102 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 7102 _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 $AYE . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 7102 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7102 _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 'Designed Protein AYE' . . . 1 $AYE . . 1 . . mM . . . . 7102 1 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 7102 1 3 KCl . . . . . . . 100 . . mM . . . . 7102 1 4 H2O . . . . . . . 90 . . % . . . . 7102 1 5 D2O . . . . . . . 10 . . % . . . . 7102 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 7102 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Designed Protein AYE' . . . 1 $AYE . . 1 . . mM . . . . 7102 2 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 7102 2 3 KCl . . . . . . . 100 . . mM . . . . 7102 2 4 D2O . . . . . . . 100 . . % . . . . 7102 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 7102 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Designed Protein AYE' [U-15N] . . 1 $AYE . . 1 . . mM . . . . 7102 3 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 7102 3 3 KCl . . . . . . . 100 . . mM . . . . 7102 3 4 H2O . . . . . . . 90 . . % . . . . 7102 3 5 D2O . . . . . . . 10 . . % . . . . 7102 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 7102 _Sample.ID 4 _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 'Designed Protein AYE' '[U-13C; U-15N]' . . 1 $AYE . . 1 . . mM . . . . 7102 4 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 7102 4 3 KCl . . . . . . . 100 . . mM . . . . 7102 4 4 H2O . . . . . . . 90 . . % . . . . 7102 4 5 D2O . . . . . . . 10 . . % . . . . 7102 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 7102 _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' 150 . mM 7102 1 pH 7.0 . pH 7102 1 pressure 1 . atm 7102 1 temperature 298 . K 7102 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 7102 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details 'P.Guntert et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 7102 1 'structure solution' 7102 1 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 7102 _Software.ID 2 _Software.Name TALOS _Software.Version . _Software.Details 'G. Cornilescu et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7102 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 7102 _Software.ID 3 _Software.Name NMRPipe _Software.Version 2.3 _Software.Details 'F. Delaglio et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 7102 3 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 7102 _Software.ID 4 _Software.Name SPARKY _Software.Version 3.112 _Software.Details 'T. Goddard and D. Kneller' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7102 4 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 7102 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 7102 _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 Varian INOVA . 600 . . . 7102 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 7102 _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 '2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7102 1 2 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7102 1 3 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7102 1 4 '3D 13C-filtered NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7102 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 7102 _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 7102 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 external direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 7102 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 7102 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 7102 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 7102 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 7 7 GLY N N 15 112.360 0.400 . 1 . . . . 1 . . . 7102 1 2 . 1 1 7 7 GLY H H 1 8.750 0.020 . 1 . . . . 1 . . . 7102 1 3 . 1 1 7 7 GLY CA C 13 45.420 0.400 . 1 . . . . 1 . . . 7102 1 4 . 1 1 7 7 GLY HA2 H 1 4.050 0.020 . 1 . . . . 1 . . . 7102 1 5 . 1 1 7 7 GLY HA3 H 1 4.050 0.020 . 1 . . . . 1 . . . 7102 1 6 . 1 1 8 8 SER N N 15 116.930 0.400 . 1 . . . . 2 . . . 7102 1 7 . 1 1 8 8 SER H H 1 8.400 0.020 . 1 . . . . 2 . . . 7102 1 8 . 1 1 8 8 SER CA C 13 60.230 0.400 . 1 . . . . 2 . . . 7102 1 9 . 1 1 8 8 SER HA H 1 4.430 0.020 . 1 . . . . 2 . . . 7102 1 10 . 1 1 8 8 SER CB C 13 63.710 0.400 . 1 . . . . 2 . . . 7102 1 11 . 1 1 8 8 SER HB2 H 1 4.040 0.020 . 2 . . . . 2 . . . 7102 1 12 . 1 1 8 8 SER HB3 H 1 3.920 0.020 . 2 . . . . 2 . . . 7102 1 13 . 1 1 9 9 LYS N N 15 122.860 0.400 . 1 . . . . 3 . . . 7102 1 14 . 1 1 9 9 LYS H H 1 8.590 0.020 . 1 . . . . 3 . . . 7102 1 15 . 1 1 9 9 LYS CA C 13 54.640 0.400 . 1 . . . . 3 . . . 7102 1 16 . 1 1 9 9 LYS HA H 1 5.340 0.020 . 1 . . . . 3 . . . 7102 1 17 . 1 1 9 9 LYS CB C 13 35.580 0.400 . 1 . . . . 3 . . . 7102 1 18 . 1 1 9 9 LYS HB2 H 1 1.880 0.020 . 2 . . . . 3 . . . 7102 1 19 . 1 1 9 9 LYS HB3 H 1 1.570 0.020 . 2 . . . . 3 . . . 7102 1 20 . 1 1 9 9 LYS CG C 13 25.220 0.400 . 1 . . . . 3 . . . 7102 1 21 . 1 1 9 9 LYS HG2 H 1 1.430 0.020 . 2 . . . . 3 . . . 7102 1 22 . 1 1 9 9 LYS HG3 H 1 1.380 0.020 . 2 . . . . 3 . . . 7102 1 23 . 1 1 9 9 LYS CD C 13 29.500 0.400 . 1 . . . . 3 . . . 7102 1 24 . 1 1 9 9 LYS HD2 H 1 1.600 0.020 . 2 . . . . 3 . . . 7102 1 25 . 1 1 9 9 LYS HD3 H 1 1.410 0.020 . 2 . . . . 3 . . . 7102 1 26 . 1 1 9 9 LYS CE C 13 42.230 0.400 . 1 . . . . 3 . . . 7102 1 27 . 1 1 9 9 LYS HE2 H 1 2.920 0.020 . 1 . . . . 3 . . . 7102 1 28 . 1 1 9 9 LYS HE3 H 1 2.920 0.020 . 1 . . . . 3 . . . 7102 1 29 . 1 1 10 10 THR N N 15 118.520 0.400 . 1 . . . . 4 . . . 7102 1 30 . 1 1 10 10 THR H H 1 9.160 0.020 . 1 . . . . 4 . . . 7102 1 31 . 1 1 10 10 THR CA C 13 62.810 0.400 . 1 . . . . 4 . . . 7102 1 32 . 1 1 10 10 THR HA H 1 4.670 0.020 . 1 . . . . 4 . . . 7102 1 33 . 1 1 10 10 THR CB C 13 72.620 0.400 . 1 . . . . 4 . . . 7102 1 34 . 1 1 10 10 THR HB H 1 3.640 0.020 . 1 . . . . 4 . . . 7102 1 35 . 1 1 10 10 THR HG21 H 1 1.230 0.020 . 1 . . . . 4 . . . 7102 1 36 . 1 1 10 10 THR HG22 H 1 1.230 0.020 . 1 . . . . 4 . . . 7102 1 37 . 1 1 10 10 THR HG23 H 1 1.230 0.020 . 1 . . . . 4 . . . 7102 1 38 . 1 1 10 10 THR CG2 C 13 22.540 0.400 . 1 . . . . 4 . . . 7102 1 39 . 1 1 11 11 ILE N N 15 125.800 0.400 . 1 . . . . 5 . . . 7102 1 40 . 1 1 11 11 ILE H H 1 8.920 0.020 . 1 . . . . 5 . . . 7102 1 41 . 1 1 11 11 ILE CA C 13 60.850 0.400 . 1 . . . . 5 . . . 7102 1 42 . 1 1 11 11 ILE HA H 1 4.950 0.020 . 1 . . . . 5 . . . 7102 1 43 . 1 1 11 11 ILE CB C 13 39.450 0.400 . 1 . . . . 5 . . . 7102 1 44 . 1 1 11 11 ILE HB H 1 1.510 0.020 . 1 . . . . 5 . . . 7102 1 45 . 1 1 11 11 ILE HG21 H 1 0.470 0.020 . 1 . . . . 5 . . . 7102 1 46 . 1 1 11 11 ILE HG22 H 1 0.470 0.020 . 1 . . . . 5 . . . 7102 1 47 . 1 1 11 11 ILE HG23 H 1 0.470 0.020 . 1 . . . . 5 . . . 7102 1 48 . 1 1 11 11 ILE CG2 C 13 17.290 0.400 . 1 . . . . 5 . . . 7102 1 49 . 1 1 11 11 ILE CG1 C 13 28.390 0.400 . 1 . . . . 5 . . . 7102 1 50 . 1 1 11 11 ILE HG12 H 1 0.880 0.020 . 2 . . . . 5 . . . 7102 1 51 . 1 1 11 11 ILE HG13 H 1 0.380 0.020 . 2 . . . . 5 . . . 7102 1 52 . 1 1 11 11 ILE HD11 H 1 -0.340 0.020 . 1 . . . . 5 . . . 7102 1 53 . 1 1 11 11 ILE HD12 H 1 -0.340 0.020 . 1 . . . . 5 . . . 7102 1 54 . 1 1 11 11 ILE HD13 H 1 -0.340 0.020 . 1 . . . . 5 . . . 7102 1 55 . 1 1 11 11 ILE CD1 C 13 12.800 0.400 . 1 . . . . 5 . . . 7102 1 56 . 1 1 12 12 PHE N N 15 126.250 0.400 . 1 . . . . 6 . . . 7102 1 57 . 1 1 12 12 PHE H H 1 9.150 0.020 . 1 . . . . 6 . . . 7102 1 58 . 1 1 12 12 PHE CA C 13 56.640 0.400 . 1 . . . . 6 . . . 7102 1 59 . 1 1 12 12 PHE HA H 1 5.250 0.020 . 1 . . . . 6 . . . 7102 1 60 . 1 1 12 12 PHE CB C 13 42.150 0.400 . 1 . . . . 6 . . . 7102 1 61 . 1 1 12 12 PHE HB2 H 1 2.910 0.020 . 2 . . . . 6 . . . 7102 1 62 . 1 1 12 12 PHE HB3 H 1 2.550 0.020 . 2 . . . . 6 . . . 7102 1 63 . 1 1 12 12 PHE HD1 H 1 6.830 0.020 . 1 . . . . 6 . . . 7102 1 64 . 1 1 12 12 PHE HE1 H 1 6.730 0.020 . 1 . . . . 6 . . . 7102 1 65 . 1 1 12 12 PHE HZ H 1 7.220 0.020 . 1 . . . . 6 . . . 7102 1 66 . 1 1 12 12 PHE HE2 H 1 6.730 0.020 . 1 . . . . 6 . . . 7102 1 67 . 1 1 12 12 PHE HD2 H 1 6.830 0.020 . 1 . . . . 6 . . . 7102 1 68 . 1 1 13 13 VAL N N 15 122.080 0.400 . 1 . . . . 7 . . . 7102 1 69 . 1 1 13 13 VAL H H 1 8.960 0.020 . 1 . . . . 7 . . . 7102 1 70 . 1 1 13 13 VAL CA C 13 62.000 0.400 . 1 . . . . 7 . . . 7102 1 71 . 1 1 13 13 VAL HA H 1 4.860 0.020 . 1 . . . . 7 . . . 7102 1 72 . 1 1 13 13 VAL CB C 13 32.150 0.400 . 1 . . . . 7 . . . 7102 1 73 . 1 1 13 13 VAL HB H 1 2.180 0.020 . 1 . . . . 7 . . . 7102 1 74 . 1 1 13 13 VAL HG11 H 1 0.780 0.020 . 2 . . . . 7 . . . 7102 1 75 . 1 1 13 13 VAL HG12 H 1 0.780 0.020 . 2 . . . . 7 . . . 7102 1 76 . 1 1 13 13 VAL HG13 H 1 0.780 0.020 . 2 . . . . 7 . . . 7102 1 77 . 1 1 13 13 VAL HG21 H 1 0.770 0.020 . 2 . . . . 7 . . . 7102 1 78 . 1 1 13 13 VAL HG22 H 1 0.770 0.020 . 2 . . . . 7 . . . 7102 1 79 . 1 1 13 13 VAL HG23 H 1 0.770 0.020 . 2 . . . . 7 . . . 7102 1 80 . 1 1 13 13 VAL CG1 C 13 21.330 0.400 . 1 . . . . 7 . . . 7102 1 81 . 1 1 13 13 VAL CG2 C 13 21.860 0.400 . 1 . . . . 7 . . . 7102 1 82 . 1 1 14 14 ILE N N 15 130.960 0.400 . 1 . . . . 8 . . . 7102 1 83 . 1 1 14 14 ILE H H 1 9.750 0.020 . 1 . . . . 8 . . . 7102 1 84 . 1 1 14 14 ILE CA C 13 60.290 0.400 . 1 . . . . 8 . . . 7102 1 85 . 1 1 14 14 ILE HA H 1 4.830 0.020 . 1 . . . . 8 . . . 7102 1 86 . 1 1 14 14 ILE CB C 13 41.640 0.400 . 1 . . . . 8 . . . 7102 1 87 . 1 1 14 14 ILE HB H 1 1.810 0.020 . 1 . . . . 8 . . . 7102 1 88 . 1 1 14 14 ILE HG21 H 1 1.070 0.020 . 1 . . . . 8 . . . 7102 1 89 . 1 1 14 14 ILE HG22 H 1 1.070 0.020 . 1 . . . . 8 . . . 7102 1 90 . 1 1 14 14 ILE HG23 H 1 1.070 0.020 . 1 . . . . 8 . . . 7102 1 91 . 1 1 14 14 ILE CG2 C 13 19.810 0.400 . 1 . . . . 8 . . . 7102 1 92 . 1 1 14 14 ILE CG1 C 13 28.170 0.400 . 1 . . . . 8 . . . 7102 1 93 . 1 1 14 14 ILE HG12 H 1 1.740 0.020 . 2 . . . . 8 . . . 7102 1 94 . 1 1 14 14 ILE HG13 H 1 1.110 0.020 . 2 . . . . 8 . . . 7102 1 95 . 1 1 14 14 ILE HD11 H 1 0.900 0.020 . 1 . . . . 8 . . . 7102 1 96 . 1 1 14 14 ILE HD12 H 1 0.900 0.020 . 1 . . . . 8 . . . 7102 1 97 . 1 1 14 14 ILE HD13 H 1 0.900 0.020 . 1 . . . . 8 . . . 7102 1 98 . 1 1 14 14 ILE CD1 C 13 16.260 0.400 . 1 . . . . 8 . . . 7102 1 99 . 1 1 15 15 VAL N N 15 125.890 0.400 . 1 . . . . 9 . . . 7102 1 100 . 1 1 15 15 VAL H H 1 8.140 0.020 . 1 . . . . 9 . . . 7102 1 101 . 1 1 15 15 VAL CA C 13 58.660 0.400 . 1 . . . . 9 . . . 7102 1 102 . 1 1 15 15 VAL HA H 1 4.770 0.020 . 1 . . . . 9 . . . 7102 1 103 . 1 1 15 15 VAL CB C 13 32.110 0.400 . 1 . . . . 9 . . . 7102 1 104 . 1 1 15 15 VAL HB H 1 2.050 0.020 . 1 . . . . 9 . . . 7102 1 105 . 1 1 15 15 VAL HG11 H 1 0.730 0.020 . 2 . . . . 9 . . . 7102 1 106 . 1 1 15 15 VAL HG12 H 1 0.730 0.020 . 2 . . . . 9 . . . 7102 1 107 . 1 1 15 15 VAL HG13 H 1 0.730 0.020 . 2 . . . . 9 . . . 7102 1 108 . 1 1 15 15 VAL HG21 H 1 0.590 0.020 . 2 . . . . 9 . . . 7102 1 109 . 1 1 15 15 VAL HG22 H 1 0.590 0.020 . 2 . . . . 9 . . . 7102 1 110 . 1 1 15 15 VAL HG23 H 1 0.590 0.020 . 2 . . . . 9 . . . 7102 1 111 . 1 1 15 15 VAL CG1 C 13 20.070 0.400 . 1 . . . . 9 . . . 7102 1 112 . 1 1 15 15 VAL CG2 C 13 21.820 0.400 . 1 . . . . 9 . . . 7102 1 113 . 1 1 16 16 PRO CD C 13 50.630 0.400 . 1 . . . . 10 . . . 7102 1 114 . 1 1 16 16 PRO CA C 13 62.200 0.400 . 1 . . . . 10 . . . 7102 1 115 . 1 1 16 16 PRO HA H 1 4.810 0.020 . 1 . . . . 10 . . . 7102 1 116 . 1 1 16 16 PRO CB C 13 32.890 0.400 . 1 . . . . 10 . . . 7102 1 117 . 1 1 16 16 PRO HB2 H 1 2.110 0.020 . 1 . . . . 10 . . . 7102 1 118 . 1 1 16 16 PRO HB3 H 1 2.110 0.020 . 1 . . . . 10 . . . 7102 1 119 . 1 1 16 16 PRO CG C 13 28.650 0.400 . 1 . . . . 10 . . . 7102 1 120 . 1 1 16 16 PRO HG2 H 1 2.330 0.020 . 2 . . . . 10 . . . 7102 1 121 . 1 1 16 16 PRO HG3 H 1 1.990 0.020 . 2 . . . . 10 . . . 7102 1 122 . 1 1 16 16 PRO HD2 H 1 4.340 0.020 . 2 . . . . 10 . . . 7102 1 123 . 1 1 16 16 PRO HD3 H 1 3.470 0.020 . 2 . . . . 10 . . . 7102 1 124 . 1 1 17 17 THR N N 15 113.250 0.400 . 1 . . . . 11 . . . 7102 1 125 . 1 1 17 17 THR H H 1 9.190 0.020 . 1 . . . . 11 . . . 7102 1 126 . 1 1 17 17 THR CA C 13 62.640 0.400 . 1 . . . . 11 . . . 7102 1 127 . 1 1 17 17 THR HA H 1 4.380 0.020 . 1 . . . . 11 . . . 7102 1 128 . 1 1 17 17 THR CB C 13 70.000 0.400 . 1 . . . . 11 . . . 7102 1 129 . 1 1 17 17 THR HB H 1 4.330 0.020 . 1 . . . . 11 . . . 7102 1 130 . 1 1 17 17 THR HG21 H 1 1.370 0.020 . 1 . . . . 11 . . . 7102 1 131 . 1 1 17 17 THR HG22 H 1 1.370 0.020 . 1 . . . . 11 . . . 7102 1 132 . 1 1 17 17 THR HG23 H 1 1.370 0.020 . 1 . . . . 11 . . . 7102 1 133 . 1 1 17 17 THR CG2 C 13 22.200 0.400 . 1 . . . . 11 . . . 7102 1 134 . 1 1 18 18 ASN N N 15 114.780 0.400 . 1 . . . . 12 . . . 7102 1 135 . 1 1 18 18 ASN H H 1 7.380 0.020 . 1 . . . . 12 . . . 7102 1 136 . 1 1 18 18 ASN CA C 13 51.950 0.400 . 1 . . . . 12 . . . 7102 1 137 . 1 1 18 18 ASN HA H 1 4.790 0.020 . 1 . . . . 12 . . . 7102 1 138 . 1 1 18 18 ASN CB C 13 39.920 0.400 . 1 . . . . 12 . . . 7102 1 139 . 1 1 18 18 ASN HB2 H 1 3.290 0.020 . 2 . . . . 12 . . . 7102 1 140 . 1 1 18 18 ASN HB3 H 1 3.110 0.020 . 2 . . . . 12 . . . 7102 1 141 . 1 1 18 18 ASN ND2 N 15 111.770 0.400 . 1 . . . . 12 . . . 7102 1 142 . 1 1 18 18 ASN HD21 H 1 7.380 0.020 . 2 . . . . 12 . . . 7102 1 143 . 1 1 18 18 ASN HD22 H 1 7.010 0.020 . 2 . . . . 12 . . . 7102 1 144 . 1 1 19 19 GLU N N 15 119.410 0.400 . 1 . . . . 13 . . . 7102 1 145 . 1 1 19 19 GLU H H 1 9.400 0.020 . 1 . . . . 13 . . . 7102 1 146 . 1 1 19 19 GLU CA C 13 60.320 0.400 . 1 . . . . 13 . . . 7102 1 147 . 1 1 19 19 GLU HA H 1 3.980 0.020 . 1 . . . . 13 . . . 7102 1 148 . 1 1 19 19 GLU CB C 13 28.980 0.400 . 1 . . . . 13 . . . 7102 1 149 . 1 1 19 19 GLU HB2 H 1 2.140 0.020 . 1 . . . . 13 . . . 7102 1 150 . 1 1 19 19 GLU HB3 H 1 2.140 0.020 . 1 . . . . 13 . . . 7102 1 151 . 1 1 19 19 GLU CG C 13 36.870 0.400 . 1 . . . . 13 . . . 7102 1 152 . 1 1 19 19 GLU HG2 H 1 2.470 0.020 . 2 . . . . 13 . . . 7102 1 153 . 1 1 19 19 GLU HG3 H 1 2.410 0.020 . 2 . . . . 13 . . . 7102 1 154 . 1 1 20 20 GLU N N 15 123.430 0.400 . 1 . . . . 14 . . . 7102 1 155 . 1 1 20 20 GLU H H 1 8.560 0.020 . 1 . . . . 14 . . . 7102 1 156 . 1 1 20 20 GLU CA C 13 59.620 0.400 . 1 . . . . 14 . . . 7102 1 157 . 1 1 20 20 GLU HA H 1 4.210 0.020 . 1 . . . . 14 . . . 7102 1 158 . 1 1 20 20 GLU CB C 13 28.770 0.400 . 1 . . . . 14 . . . 7102 1 159 . 1 1 20 20 GLU HB2 H 1 2.150 0.020 . 1 . . . . 14 . . . 7102 1 160 . 1 1 20 20 GLU HB3 H 1 2.150 0.020 . 1 . . . . 14 . . . 7102 1 161 . 1 1 20 20 GLU CG C 13 36.420 0.400 . 1 . . . . 14 . . . 7102 1 162 . 1 1 20 20 GLU HG2 H 1 2.360 0.020 . 1 . . . . 14 . . . 7102 1 163 . 1 1 20 20 GLU HG3 H 1 2.360 0.020 . 1 . . . . 14 . . . 7102 1 164 . 1 1 21 21 GLN N N 15 120.280 0.400 . 1 . . . . 15 . . . 7102 1 165 . 1 1 21 21 GLN H H 1 8.610 0.020 . 1 . . . . 15 . . . 7102 1 166 . 1 1 21 21 GLN CA C 13 59.550 0.400 . 1 . . . . 15 . . . 7102 1 167 . 1 1 21 21 GLN HA H 1 4.190 0.020 . 1 . . . . 15 . . . 7102 1 168 . 1 1 21 21 GLN CB C 13 28.950 0.400 . 1 . . . . 15 . . . 7102 1 169 . 1 1 21 21 GLN HB2 H 1 2.200 0.020 . 1 . . . . 15 . . . 7102 1 170 . 1 1 21 21 GLN HB3 H 1 2.200 0.020 . 1 . . . . 15 . . . 7102 1 171 . 1 1 21 21 GLN CG C 13 34.620 0.400 . 1 . . . . 15 . . . 7102 1 172 . 1 1 21 21 GLN HG2 H 1 3.240 0.020 . 2 . . . . 15 . . . 7102 1 173 . 1 1 21 21 GLN HG3 H 1 2.220 0.020 . 2 . . . . 15 . . . 7102 1 174 . 1 1 21 21 GLN NE2 N 15 108.730 0.400 . 1 . . . . 15 . . . 7102 1 175 . 1 1 21 21 GLN HE21 H 1 7.150 0.020 . 2 . . . . 15 . . . 7102 1 176 . 1 1 21 21 GLN HE22 H 1 6.350 0.020 . 2 . . . . 15 . . . 7102 1 177 . 1 1 22 22 VAL N N 15 119.680 0.400 . 1 . . . . 16 . . . 7102 1 178 . 1 1 22 22 VAL H H 1 7.840 0.020 . 1 . . . . 16 . . . 7102 1 179 . 1 1 22 22 VAL CA C 13 68.080 0.400 . 1 . . . . 16 . . . 7102 1 180 . 1 1 22 22 VAL HA H 1 3.480 0.020 . 1 . . . . 16 . . . 7102 1 181 . 1 1 22 22 VAL CB C 13 31.450 0.400 . 1 . . . . 16 . . . 7102 1 182 . 1 1 22 22 VAL HB H 1 2.270 0.020 . 1 . . . . 16 . . . 7102 1 183 . 1 1 22 22 VAL HG11 H 1 0.850 0.020 . 2 . . . . 16 . . . 7102 1 184 . 1 1 22 22 VAL HG12 H 1 0.850 0.020 . 2 . . . . 16 . . . 7102 1 185 . 1 1 22 22 VAL HG13 H 1 0.850 0.020 . 2 . . . . 16 . . . 7102 1 186 . 1 1 22 22 VAL HG21 H 1 0.840 0.020 . 2 . . . . 16 . . . 7102 1 187 . 1 1 22 22 VAL HG22 H 1 0.840 0.020 . 2 . . . . 16 . . . 7102 1 188 . 1 1 22 22 VAL HG23 H 1 0.840 0.020 . 2 . . . . 16 . . . 7102 1 189 . 1 1 22 22 VAL CG1 C 13 22.270 0.400 . 1 . . . . 16 . . . 7102 1 190 . 1 1 22 22 VAL CG2 C 13 21.390 0.400 . 1 . . . . 16 . . . 7102 1 191 . 1 1 23 23 ALA N N 15 121.160 0.400 . 1 . . . . 17 . . . 7102 1 192 . 1 1 23 23 ALA H H 1 8.290 0.020 . 1 . . . . 17 . . . 7102 1 193 . 1 1 23 23 ALA CA C 13 55.010 0.400 . 1 . . . . 17 . . . 7102 1 194 . 1 1 23 23 ALA HA H 1 4.330 0.020 . 1 . . . . 17 . . . 7102 1 195 . 1 1 23 23 ALA HB1 H 1 1.600 0.020 . 1 . . . . 17 . . . 7102 1 196 . 1 1 23 23 ALA HB2 H 1 1.600 0.020 . 1 . . . . 17 . . . 7102 1 197 . 1 1 23 23 ALA HB3 H 1 1.600 0.020 . 1 . . . . 17 . . . 7102 1 198 . 1 1 23 23 ALA CB C 13 17.770 0.400 . 1 . . . . 17 . . . 7102 1 199 . 1 1 24 24 PHE N N 15 120.570 0.400 . 1 . . . . 18 . . . 7102 1 200 . 1 1 24 24 PHE H H 1 8.160 0.020 . 1 . . . . 18 . . . 7102 1 201 . 1 1 24 24 PHE CA C 13 61.030 0.400 . 1 . . . . 18 . . . 7102 1 202 . 1 1 24 24 PHE HA H 1 4.430 0.020 . 1 . . . . 18 . . . 7102 1 203 . 1 1 24 24 PHE CB C 13 39.050 0.400 . 1 . . . . 18 . . . 7102 1 204 . 1 1 24 24 PHE HB2 H 1 3.490 0.020 . 2 . . . . 18 . . . 7102 1 205 . 1 1 24 24 PHE HB3 H 1 3.320 0.020 . 2 . . . . 18 . . . 7102 1 206 . 1 1 24 24 PHE HD1 H 1 7.270 0.020 . 1 . . . . 18 . . . 7102 1 207 . 1 1 24 24 PHE HE1 H 1 7.290 0.020 . 1 . . . . 18 . . . 7102 1 208 . 1 1 24 24 PHE HE2 H 1 7.290 0.020 . 1 . . . . 18 . . . 7102 1 209 . 1 1 24 24 PHE HD2 H 1 7.270 0.020 . 1 . . . . 18 . . . 7102 1 210 . 1 1 25 25 LEU N N 15 119.410 0.400 . 1 . . . . 19 . . . 7102 1 211 . 1 1 25 25 LEU H H 1 7.910 0.020 . 1 . . . . 19 . . . 7102 1 212 . 1 1 25 25 LEU CA C 13 57.720 0.400 . 1 . . . . 19 . . . 7102 1 213 . 1 1 25 25 LEU HA H 1 4.140 0.020 . 1 . . . . 19 . . . 7102 1 214 . 1 1 25 25 LEU CB C 13 42.340 0.400 . 1 . . . . 19 . . . 7102 1 215 . 1 1 25 25 LEU HB2 H 1 1.710 0.020 . 1 . . . . 19 . . . 7102 1 216 . 1 1 25 25 LEU HB3 H 1 1.710 0.020 . 1 . . . . 19 . . . 7102 1 217 . 1 1 25 25 LEU CG C 13 26.960 0.400 . 1 . . . . 19 . . . 7102 1 218 . 1 1 25 25 LEU HG H 1 2.470 0.020 . 1 . . . . 19 . . . 7102 1 219 . 1 1 25 25 LEU HD11 H 1 1.220 0.020 . 2 . . . . 19 . . . 7102 1 220 . 1 1 25 25 LEU HD12 H 1 1.220 0.020 . 2 . . . . 19 . . . 7102 1 221 . 1 1 25 25 LEU HD13 H 1 1.220 0.020 . 2 . . . . 19 . . . 7102 1 222 . 1 1 25 25 LEU HD21 H 1 1.140 0.020 . 2 . . . . 19 . . . 7102 1 223 . 1 1 25 25 LEU HD22 H 1 1.140 0.020 . 2 . . . . 19 . . . 7102 1 224 . 1 1 25 25 LEU HD23 H 1 1.140 0.020 . 2 . . . . 19 . . . 7102 1 225 . 1 1 25 25 LEU CD1 C 13 22.140 0.400 . 1 . . . . 19 . . . 7102 1 226 . 1 1 25 25 LEU CD2 C 13 27.040 0.400 . 1 . . . . 19 . . . 7102 1 227 . 1 1 26 26 GLU N N 15 119.530 0.400 . 1 . . . . 20 . . . 7102 1 228 . 1 1 26 26 GLU H H 1 8.880 0.020 . 1 . . . . 20 . . . 7102 1 229 . 1 1 26 26 GLU CA C 13 59.710 0.400 . 1 . . . . 20 . . . 7102 1 230 . 1 1 26 26 GLU HA H 1 3.610 0.020 . 1 . . . . 20 . . . 7102 1 231 . 1 1 26 26 GLU CB C 13 29.780 0.400 . 1 . . . . 20 . . . 7102 1 232 . 1 1 26 26 GLU HB2 H 1 2.190 0.020 . 2 . . . . 20 . . . 7102 1 233 . 1 1 26 26 GLU HB3 H 1 1.950 0.020 . 2 . . . . 20 . . . 7102 1 234 . 1 1 26 26 GLU CG C 13 36.940 0.400 . 1 . . . . 20 . . . 7102 1 235 . 1 1 26 26 GLU HG2 H 1 2.390 0.020 . 2 . . . . 20 . . . 7102 1 236 . 1 1 26 26 GLU HG3 H 1 2.030 0.020 . 2 . . . . 20 . . . 7102 1 237 . 1 1 27 27 ALA N N 15 120.370 0.400 . 1 . . . . 21 . . . 7102 1 238 . 1 1 27 27 ALA H H 1 7.670 0.020 . 1 . . . . 21 . . . 7102 1 239 . 1 1 27 27 ALA CA C 13 54.840 0.400 . 1 . . . . 21 . . . 7102 1 240 . 1 1 27 27 ALA HA H 1 4.060 0.020 . 1 . . . . 21 . . . 7102 1 241 . 1 1 27 27 ALA HB1 H 1 1.460 0.020 . 1 . . . . 21 . . . 7102 1 242 . 1 1 27 27 ALA HB2 H 1 1.460 0.020 . 1 . . . . 21 . . . 7102 1 243 . 1 1 27 27 ALA HB3 H 1 1.460 0.020 . 1 . . . . 21 . . . 7102 1 244 . 1 1 27 27 ALA CB C 13 17.530 0.400 . 1 . . . . 21 . . . 7102 1 245 . 1 1 28 28 LEU N N 15 121.520 0.400 . 1 . . . . 22 . . . 7102 1 246 . 1 1 28 28 LEU H H 1 7.720 0.020 . 1 . . . . 22 . . . 7102 1 247 . 1 1 28 28 LEU CA C 13 57.530 0.400 . 1 . . . . 22 . . . 7102 1 248 . 1 1 28 28 LEU HA H 1 4.080 0.020 . 1 . . . . 22 . . . 7102 1 249 . 1 1 28 28 LEU CB C 13 42.390 0.400 . 1 . . . . 22 . . . 7102 1 250 . 1 1 28 28 LEU HB2 H 1 1.860 0.020 . 2 . . . . 22 . . . 7102 1 251 . 1 1 28 28 LEU HB3 H 1 1.720 0.020 . 2 . . . . 22 . . . 7102 1 252 . 1 1 28 28 LEU CG C 13 26.620 0.400 . 1 . . . . 22 . . . 7102 1 253 . 1 1 28 28 LEU HG H 1 1.740 0.020 . 1 . . . . 22 . . . 7102 1 254 . 1 1 28 28 LEU HD11 H 1 1.070 0.020 . 2 . . . . 22 . . . 7102 1 255 . 1 1 28 28 LEU HD12 H 1 1.070 0.020 . 2 . . . . 22 . . . 7102 1 256 . 1 1 28 28 LEU HD13 H 1 1.070 0.020 . 2 . . . . 22 . . . 7102 1 257 . 1 1 28 28 LEU HD21 H 1 0.990 0.020 . 2 . . . . 22 . . . 7102 1 258 . 1 1 28 28 LEU HD22 H 1 0.990 0.020 . 2 . . . . 22 . . . 7102 1 259 . 1 1 28 28 LEU HD23 H 1 0.990 0.020 . 2 . . . . 22 . . . 7102 1 260 . 1 1 28 28 LEU CD1 C 13 25.260 0.400 . 1 . . . . 22 . . . 7102 1 261 . 1 1 28 28 LEU CD2 C 13 25.490 0.400 . 1 . . . . 22 . . . 7102 1 262 . 1 1 29 29 ALA N N 15 121.620 0.400 . 1 . . . . 23 . . . 7102 1 263 . 1 1 29 29 ALA H H 1 8.000 0.020 . 1 . . . . 23 . . . 7102 1 264 . 1 1 29 29 ALA CA C 13 53.920 0.400 . 1 . . . . 23 . . . 7102 1 265 . 1 1 29 29 ALA HA H 1 3.490 0.020 . 1 . . . . 23 . . . 7102 1 266 . 1 1 29 29 ALA HB1 H 1 0.140 0.020 . 1 . . . . 23 . . . 7102 1 267 . 1 1 29 29 ALA HB2 H 1 0.140 0.020 . 1 . . . . 23 . . . 7102 1 268 . 1 1 29 29 ALA HB3 H 1 0.140 0.020 . 1 . . . . 23 . . . 7102 1 269 . 1 1 29 29 ALA CB C 13 15.580 0.400 . 1 . . . . 23 . . . 7102 1 270 . 1 1 30 30 LYS N N 15 114.900 0.400 . 1 . . . . 24 . . . 7102 1 271 . 1 1 30 30 LYS H H 1 7.020 0.020 . 1 . . . . 24 . . . 7102 1 272 . 1 1 30 30 LYS CA C 13 56.110 0.400 . 1 . . . . 24 . . . 7102 1 273 . 1 1 30 30 LYS HA H 1 4.250 0.020 . 1 . . . . 24 . . . 7102 1 274 . 1 1 30 30 LYS CB C 13 32.660 0.400 . 1 . . . . 24 . . . 7102 1 275 . 1 1 30 30 LYS HB2 H 1 2.030 0.020 . 2 . . . . 24 . . . 7102 1 276 . 1 1 30 30 LYS HB3 H 1 1.770 0.020 . 2 . . . . 24 . . . 7102 1 277 . 1 1 30 30 LYS CG C 13 25.030 0.400 . 1 . . . . 24 . . . 7102 1 278 . 1 1 30 30 LYS HG2 H 1 1.610 0.020 . 2 . . . . 24 . . . 7102 1 279 . 1 1 30 30 LYS HG3 H 1 1.430 0.020 . 2 . . . . 24 . . . 7102 1 280 . 1 1 30 30 LYS CD C 13 29.000 0.400 . 1 . . . . 24 . . . 7102 1 281 . 1 1 30 30 LYS HD2 H 1 1.650 0.020 . 1 . . . . 24 . . . 7102 1 282 . 1 1 30 30 LYS HD3 H 1 1.650 0.020 . 1 . . . . 24 . . . 7102 1 283 . 1 1 30 30 LYS CE C 13 42.190 0.400 . 1 . . . . 24 . . . 7102 1 284 . 1 1 30 30 LYS HE2 H 1 2.930 0.020 . 1 . . . . 24 . . . 7102 1 285 . 1 1 30 30 LYS HE3 H 1 2.930 0.020 . 1 . . . . 24 . . . 7102 1 286 . 1 1 31 31 GLN N N 15 119.990 0.400 . 1 . . . . 25 . . . 7102 1 287 . 1 1 31 31 GLN H H 1 7.610 0.020 . 1 . . . . 25 . . . 7102 1 288 . 1 1 31 31 GLN CA C 13 55.320 0.400 . 1 . . . . 25 . . . 7102 1 289 . 1 1 31 31 GLN HA H 1 4.510 0.020 . 1 . . . . 25 . . . 7102 1 290 . 1 1 31 31 GLN CB C 13 26.980 0.400 . 1 . . . . 25 . . . 7102 1 291 . 1 1 31 31 GLN HB2 H 1 2.330 0.020 . 2 . . . . 25 . . . 7102 1 292 . 1 1 31 31 GLN HB3 H 1 2.060 0.020 . 2 . . . . 25 . . . 7102 1 293 . 1 1 31 31 GLN CG C 13 34.100 0.400 . 1 . . . . 25 . . . 7102 1 294 . 1 1 31 31 GLN HG2 H 1 2.460 0.020 . 2 . . . . 25 . . . 7102 1 295 . 1 1 31 31 GLN HG3 H 1 2.360 0.020 . 2 . . . . 25 . . . 7102 1 296 . 1 1 31 31 GLN NE2 N 15 109.470 0.400 . 1 . . . . 25 . . . 7102 1 297 . 1 1 31 31 GLN HE21 H 1 7.320 0.020 . 2 . . . . 25 . . . 7102 1 298 . 1 1 31 31 GLN HE22 H 1 6.620 0.020 . 2 . . . . 25 . . . 7102 1 299 . 1 1 32 32 ASP N N 15 125.970 0.400 . 1 . . . . 26 . . . 7102 1 300 . 1 1 32 32 ASP H H 1 8.230 0.020 . 1 . . . . 26 . . . 7102 1 301 . 1 1 32 32 ASP CA C 13 56.800 0.400 . 1 . . . . 26 . . . 7102 1 302 . 1 1 32 32 ASP HA H 1 4.380 0.020 . 1 . . . . 26 . . . 7102 1 303 . 1 1 32 32 ASP CB C 13 40.900 0.400 . 1 . . . . 26 . . . 7102 1 304 . 1 1 32 32 ASP HB2 H 1 2.700 0.020 . 1 . . . . 26 . . . 7102 1 305 . 1 1 32 32 ASP HB3 H 1 2.700 0.020 . 1 . . . . 26 . . . 7102 1 306 . 1 1 33 33 GLU N N 15 119.040 0.400 . 1 . . . . 27 . . . 7102 1 307 . 1 1 33 33 GLU H H 1 9.770 0.020 . 1 . . . . 27 . . . 7102 1 308 . 1 1 33 33 GLU CA C 13 57.800 0.400 . 1 . . . . 27 . . . 7102 1 309 . 1 1 33 33 GLU HA H 1 4.170 0.020 . 1 . . . . 27 . . . 7102 1 310 . 1 1 33 33 GLU CB C 13 28.190 0.400 . 1 . . . . 27 . . . 7102 1 311 . 1 1 33 33 GLU HB2 H 1 2.050 0.020 . 2 . . . . 27 . . . 7102 1 312 . 1 1 33 33 GLU HB3 H 1 1.980 0.020 . 2 . . . . 27 . . . 7102 1 313 . 1 1 33 33 GLU CG C 13 35.640 0.400 . 1 . . . . 27 . . . 7102 1 314 . 1 1 33 33 GLU HG2 H 1 2.310 0.020 . 2 . . . . 27 . . . 7102 1 315 . 1 1 33 33 GLU HG3 H 1 2.050 0.020 . 2 . . . . 27 . . . 7102 1 316 . 1 1 34 34 LEU N N 15 118.970 0.400 . 1 . . . . 28 . . . 7102 1 317 . 1 1 34 34 LEU H H 1 7.180 0.020 . 1 . . . . 28 . . . 7102 1 318 . 1 1 34 34 LEU CA C 13 55.660 0.400 . 1 . . . . 28 . . . 7102 1 319 . 1 1 34 34 LEU HA H 1 3.820 0.020 . 1 . . . . 28 . . . 7102 1 320 . 1 1 34 34 LEU CB C 13 40.140 0.400 . 1 . . . . 28 . . . 7102 1 321 . 1 1 34 34 LEU HB2 H 1 1.170 0.020 . 2 . . . . 28 . . . 7102 1 322 . 1 1 34 34 LEU HB3 H 1 0.380 0.020 . 2 . . . . 28 . . . 7102 1 323 . 1 1 34 34 LEU CG C 13 26.220 0.400 . 1 . . . . 28 . . . 7102 1 324 . 1 1 34 34 LEU HG H 1 1.330 0.020 . 1 . . . . 28 . . . 7102 1 325 . 1 1 34 34 LEU HD11 H 1 0.560 0.020 . 2 . . . . 28 . . . 7102 1 326 . 1 1 34 34 LEU HD12 H 1 0.560 0.020 . 2 . . . . 28 . . . 7102 1 327 . 1 1 34 34 LEU HD13 H 1 0.560 0.020 . 2 . . . . 28 . . . 7102 1 328 . 1 1 34 34 LEU HD21 H 1 0.330 0.020 . 2 . . . . 28 . . . 7102 1 329 . 1 1 34 34 LEU HD22 H 1 0.330 0.020 . 2 . . . . 28 . . . 7102 1 330 . 1 1 34 34 LEU HD23 H 1 0.330 0.020 . 2 . . . . 28 . . . 7102 1 331 . 1 1 34 34 LEU CD1 C 13 25.730 0.400 . 1 . . . . 28 . . . 7102 1 332 . 1 1 34 34 LEU CD2 C 13 21.950 0.400 . 1 . . . . 28 . . . 7102 1 333 . 1 1 35 35 ASN N N 15 111.350 0.400 . 1 . . . . 29 . . . 7102 1 334 . 1 1 35 35 ASN H H 1 7.820 0.020 . 1 . . . . 29 . . . 7102 1 335 . 1 1 35 35 ASN CA C 13 54.130 0.400 . 1 . . . . 29 . . . 7102 1 336 . 1 1 35 35 ASN HA H 1 4.460 0.020 . 1 . . . . 29 . . . 7102 1 337 . 1 1 35 35 ASN CB C 13 36.990 0.400 . 1 . . . . 29 . . . 7102 1 338 . 1 1 35 35 ASN HB2 H 1 3.080 0.020 . 2 . . . . 29 . . . 7102 1 339 . 1 1 35 35 ASN HB3 H 1 2.850 0.020 . 2 . . . . 29 . . . 7102 1 340 . 1 1 35 35 ASN ND2 N 15 112.690 0.400 . 1 . . . . 29 . . . 7102 1 341 . 1 1 35 35 ASN HD21 H 1 7.490 0.020 . 2 . . . . 29 . . . 7102 1 342 . 1 1 35 35 ASN HD22 H 1 6.740 0.020 . 2 . . . . 29 . . . 7102 1 343 . 1 1 36 36 PHE N N 15 118.260 0.400 . 1 . . . . 30 . . . 7102 1 344 . 1 1 36 36 PHE H H 1 8.070 0.020 . 1 . . . . 30 . . . 7102 1 345 . 1 1 36 36 PHE CA C 13 54.430 0.400 . 1 . . . . 30 . . . 7102 1 346 . 1 1 36 36 PHE HA H 1 4.680 0.020 . 1 . . . . 30 . . . 7102 1 347 . 1 1 36 36 PHE CB C 13 38.300 0.400 . 1 . . . . 30 . . . 7102 1 348 . 1 1 36 36 PHE HB2 H 1 3.360 0.020 . 2 . . . . 30 . . . 7102 1 349 . 1 1 36 36 PHE HB3 H 1 2.310 0.020 . 2 . . . . 30 . . . 7102 1 350 . 1 1 36 36 PHE HD1 H 1 6.740 0.020 . 1 . . . . 30 . . . 7102 1 351 . 1 1 36 36 PHE HE1 H 1 6.630 0.020 . 1 . . . . 30 . . . 7102 1 352 . 1 1 36 36 PHE HE2 H 1 6.630 0.020 . 1 . . . . 30 . . . 7102 1 353 . 1 1 36 36 PHE HD2 H 1 6.740 0.020 . 1 . . . . 30 . . . 7102 1 354 . 1 1 37 37 ASP N N 15 121.960 0.400 . 1 . . . . 31 . . . 7102 1 355 . 1 1 37 37 ASP H H 1 8.450 0.020 . 1 . . . . 31 . . . 7102 1 356 . 1 1 37 37 ASP CA C 13 52.870 0.400 . 1 . . . . 31 . . . 7102 1 357 . 1 1 37 37 ASP HA H 1 5.160 0.020 . 1 . . . . 31 . . . 7102 1 358 . 1 1 37 37 ASP CB C 13 41.640 0.400 . 1 . . . . 31 . . . 7102 1 359 . 1 1 37 37 ASP HB2 H 1 2.910 0.020 . 2 . . . . 31 . . . 7102 1 360 . 1 1 37 37 ASP HB3 H 1 2.620 0.020 . 2 . . . . 31 . . . 7102 1 361 . 1 1 38 38 TRP N N 15 128.880 0.400 . 1 . . . . 32 . . . 7102 1 362 . 1 1 38 38 TRP H H 1 9.210 0.020 . 1 . . . . 32 . . . 7102 1 363 . 1 1 38 38 TRP CA C 13 57.300 0.400 . 1 . . . . 32 . . . 7102 1 364 . 1 1 38 38 TRP HA H 1 4.340 0.020 . 1 . . . . 32 . . . 7102 1 365 . 1 1 38 38 TRP CB C 13 26.800 0.400 . 1 . . . . 32 . . . 7102 1 366 . 1 1 38 38 TRP HB2 H 1 3.240 0.020 . 2 . . . . 32 . . . 7102 1 367 . 1 1 38 38 TRP HB3 H 1 3.100 0.020 . 2 . . . . 32 . . . 7102 1 368 . 1 1 38 38 TRP HD1 H 1 7.490 0.020 . 1 . . . . 32 . . . 7102 1 369 . 1 1 38 38 TRP HE3 H 1 7.700 0.020 . 1 . . . . 32 . . . 7102 1 370 . 1 1 38 38 TRP HZ3 H 1 6.890 0.020 . 1 . . . . 32 . . . 7102 1 371 . 1 1 38 38 TRP HZ2 H 1 7.090 0.020 . 1 . . . . 32 . . . 7102 1 372 . 1 1 38 38 TRP HH2 H 1 7.230 0.020 . 1 . . . . 32 . . . 7102 1 373 . 1 1 39 39 GLN N N 15 125.160 0.400 . 1 . . . . 33 . . . 7102 1 374 . 1 1 39 39 GLN H H 1 8.920 0.020 . 1 . . . . 33 . . . 7102 1 375 . 1 1 39 39 GLN CA C 13 56.770 0.400 . 1 . . . . 33 . . . 7102 1 376 . 1 1 39 39 GLN HA H 1 4.170 0.020 . 1 . . . . 33 . . . 7102 1 377 . 1 1 39 39 GLN CB C 13 28.580 0.400 . 1 . . . . 33 . . . 7102 1 378 . 1 1 39 39 GLN HB2 H 1 2.150 0.020 . 2 . . . . 33 . . . 7102 1 379 . 1 1 39 39 GLN HB3 H 1 1.980 0.020 . 2 . . . . 33 . . . 7102 1 380 . 1 1 39 39 GLN CG C 13 34.580 0.400 . 1 . . . . 33 . . . 7102 1 381 . 1 1 39 39 GLN HG2 H 1 2.140 0.020 . 2 . . . . 33 . . . 7102 1 382 . 1 1 39 39 GLN HG3 H 1 1.970 0.020 . 2 . . . . 33 . . . 7102 1 383 . 1 1 39 39 GLN NE2 N 15 112.230 0.400 . 1 . . . . 33 . . . 7102 1 384 . 1 1 39 39 GLN HE21 H 1 6.750 0.020 . 2 . . . . 33 . . . 7102 1 385 . 1 1 39 39 GLN HE22 H 1 6.460 0.020 . 2 . . . . 33 . . . 7102 1 386 . 1 1 40 40 ASN N N 15 115.260 0.400 . 1 . . . . 34 . . . 7102 1 387 . 1 1 40 40 ASN H H 1 8.080 0.020 . 1 . . . . 34 . . . 7102 1 388 . 1 1 40 40 ASN CA C 13 51.240 0.400 . 1 . . . . 34 . . . 7102 1 389 . 1 1 40 40 ASN HA H 1 5.170 0.020 . 1 . . . . 34 . . . 7102 1 390 . 1 1 40 40 ASN CB C 13 39.580 0.400 . 1 . . . . 34 . . . 7102 1 391 . 1 1 40 40 ASN HB2 H 1 2.990 0.020 . 2 . . . . 34 . . . 7102 1 392 . 1 1 40 40 ASN HB3 H 1 2.870 0.020 . 2 . . . . 34 . . . 7102 1 393 . 1 1 40 40 ASN ND2 N 15 113.740 0.400 . 1 . . . . 34 . . . 7102 1 394 . 1 1 40 40 ASN HD21 H 1 7.420 0.020 . 2 . . . . 34 . . . 7102 1 395 . 1 1 40 40 ASN HD22 H 1 7.280 0.020 . 2 . . . . 34 . . . 7102 1 396 . 1 1 41 41 PRO CD C 13 50.280 0.400 . 1 . . . . 35 . . . 7102 1 397 . 1 1 41 41 PRO HA H 1 4.980 0.020 . 1 . . . . 35 . . . 7102 1 398 . 1 1 41 41 PRO CB C 13 30.760 0.400 . 1 . . . . 35 . . . 7102 1 399 . 1 1 41 41 PRO HB2 H 1 2.230 0.020 . 2 . . . . 35 . . . 7102 1 400 . 1 1 41 41 PRO HB3 H 1 1.970 0.020 . 2 . . . . 35 . . . 7102 1 401 . 1 1 41 41 PRO CG C 13 26.630 0.400 . 1 . . . . 35 . . . 7102 1 402 . 1 1 41 41 PRO HG2 H 1 2.090 0.020 . 2 . . . . 35 . . . 7102 1 403 . 1 1 41 41 PRO HG3 H 1 1.980 0.020 . 2 . . . . 35 . . . 7102 1 404 . 1 1 41 41 PRO HD2 H 1 3.900 0.020 . 2 . . . . 35 . . . 7102 1 405 . 1 1 41 41 PRO HD3 H 1 3.750 0.020 . 2 . . . . 35 . . . 7102 1 406 . 1 1 42 42 PRO CD C 13 49.650 0.400 . 1 . . . . 36 . . . 7102 1 407 . 1 1 42 42 PRO CA C 13 62.890 0.400 . 1 . . . . 36 . . . 7102 1 408 . 1 1 42 42 PRO HA H 1 4.500 0.020 . 1 . . . . 36 . . . 7102 1 409 . 1 1 42 42 PRO CB C 13 31.880 0.400 . 1 . . . . 36 . . . 7102 1 410 . 1 1 42 42 PRO HB2 H 1 2.200 0.020 . 2 . . . . 36 . . . 7102 1 411 . 1 1 42 42 PRO HB3 H 1 2.020 0.020 . 2 . . . . 36 . . . 7102 1 412 . 1 1 42 42 PRO CG C 13 28.460 0.400 . 1 . . . . 36 . . . 7102 1 413 . 1 1 42 42 PRO HG2 H 1 1.970 0.020 . 2 . . . . 36 . . . 7102 1 414 . 1 1 42 42 PRO HG3 H 1 1.840 0.020 . 2 . . . . 36 . . . 7102 1 415 . 1 1 42 42 PRO HD2 H 1 3.740 0.020 . 2 . . . . 36 . . . 7102 1 416 . 1 1 42 42 PRO HD3 H 1 3.610 0.020 . 2 . . . . 36 . . . 7102 1 417 . 1 1 43 43 THR N N 15 114.690 0.400 . 1 . . . . 37 . . . 7102 1 418 . 1 1 43 43 THR H H 1 9.050 0.020 . 1 . . . . 37 . . . 7102 1 419 . 1 1 43 43 THR CA C 13 60.960 0.400 . 1 . . . . 37 . . . 7102 1 420 . 1 1 43 43 THR HA H 1 4.460 0.020 . 1 . . . . 37 . . . 7102 1 421 . 1 1 43 43 THR CB C 13 70.690 0.400 . 1 . . . . 37 . . . 7102 1 422 . 1 1 43 43 THR HB H 1 4.250 0.020 . 1 . . . . 37 . . . 7102 1 423 . 1 1 43 43 THR HG21 H 1 1.220 0.020 . 1 . . . . 37 . . . 7102 1 424 . 1 1 43 43 THR HG22 H 1 1.220 0.020 . 1 . . . . 37 . . . 7102 1 425 . 1 1 43 43 THR HG23 H 1 1.220 0.020 . 1 . . . . 37 . . . 7102 1 426 . 1 1 43 43 THR CG2 C 13 22.080 0.400 . 1 . . . . 37 . . . 7102 1 427 . 1 1 44 44 GLU N N 15 119.420 0.400 . 1 . . . . 38 . . . 7102 1 428 . 1 1 44 44 GLU H H 1 8.220 0.020 . 1 . . . . 38 . . . 7102 1 429 . 1 1 44 44 GLU CA C 13 53.250 0.400 . 1 . . . . 38 . . . 7102 1 430 . 1 1 44 44 GLU HA H 1 5.050 0.020 . 1 . . . . 38 . . . 7102 1 431 . 1 1 44 44 GLU CB C 13 31.550 0.400 . 1 . . . . 38 . . . 7102 1 432 . 1 1 44 44 GLU HB2 H 1 2.190 0.020 . 2 . . . . 38 . . . 7102 1 433 . 1 1 44 44 GLU HB3 H 1 1.840 0.020 . 2 . . . . 38 . . . 7102 1 434 . 1 1 44 44 GLU CG C 13 35.490 0.400 . 1 . . . . 38 . . . 7102 1 435 . 1 1 44 44 GLU HG2 H 1 2.240 0.020 . 1 . . . . 38 . . . 7102 1 436 . 1 1 44 44 GLU HG3 H 1 2.240 0.020 . 1 . . . . 38 . . . 7102 1 437 . 1 1 45 45 PRO CD C 13 50.970 0.400 . 1 . . . . 39 . . . 7102 1 438 . 1 1 45 45 PRO CA C 13 63.660 0.400 . 1 . . . . 39 . . . 7102 1 439 . 1 1 45 45 PRO HA H 1 3.920 0.020 . 1 . . . . 39 . . . 7102 1 440 . 1 1 45 45 PRO CB C 13 31.060 0.400 . 1 . . . . 39 . . . 7102 1 441 . 1 1 45 45 PRO HB2 H 1 1.890 0.020 . 2 . . . . 39 . . . 7102 1 442 . 1 1 45 45 PRO HB3 H 1 1.820 0.020 . 2 . . . . 39 . . . 7102 1 443 . 1 1 45 45 PRO CG C 13 27.810 0.400 . 1 . . . . 39 . . . 7102 1 444 . 1 1 45 45 PRO HG2 H 1 2.240 0.020 . 2 . . . . 39 . . . 7102 1 445 . 1 1 45 45 PRO HG3 H 1 1.410 0.020 . 2 . . . . 39 . . . 7102 1 446 . 1 1 45 45 PRO HD2 H 1 3.980 0.020 . 2 . . . . 39 . . . 7102 1 447 . 1 1 45 45 PRO HD3 H 1 3.750 0.020 . 2 . . . . 39 . . . 7102 1 448 . 1 1 46 46 GLY N N 15 110.360 0.400 . 1 . . . . 40 . . . 7102 1 449 . 1 1 46 46 GLY H H 1 9.150 0.020 . 1 . . . . 40 . . . 7102 1 450 . 1 1 46 46 GLY CA C 13 45.280 0.400 . 1 . . . . 40 . . . 7102 1 451 . 1 1 46 46 GLY HA2 H 1 3.500 0.020 . 2 . . . . 40 . . . 7102 1 452 . 1 1 46 46 GLY HA3 H 1 4.240 0.020 . 2 . . . . 40 . . . 7102 1 453 . 1 1 47 47 GLN N N 15 119.630 0.400 . 1 . . . . 41 . . . 7102 1 454 . 1 1 47 47 GLN H H 1 7.380 0.020 . 1 . . . . 41 . . . 7102 1 455 . 1 1 47 47 GLN CA C 13 51.450 0.400 . 1 . . . . 41 . . . 7102 1 456 . 1 1 47 47 GLN HA H 1 4.990 0.020 . 1 . . . . 41 . . . 7102 1 457 . 1 1 47 47 GLN CB C 13 28.990 0.400 . 1 . . . . 41 . . . 7102 1 458 . 1 1 47 47 GLN HB2 H 1 2.170 0.020 . 2 . . . . 41 . . . 7102 1 459 . 1 1 47 47 GLN HB3 H 1 2.100 0.020 . 2 . . . . 41 . . . 7102 1 460 . 1 1 47 47 GLN CG C 13 33.140 0.400 . 1 . . . . 41 . . . 7102 1 461 . 1 1 47 47 GLN HG2 H 1 2.460 0.020 . 2 . . . . 41 . . . 7102 1 462 . 1 1 47 47 GLN HG3 H 1 2.280 0.020 . 2 . . . . 41 . . . 7102 1 463 . 1 1 47 47 GLN NE2 N 15 113.040 0.400 . 1 . . . . 41 . . . 7102 1 464 . 1 1 47 47 GLN HE21 H 1 7.670 0.020 . 2 . . . . 41 . . . 7102 1 465 . 1 1 47 47 GLN HE22 H 1 6.910 0.020 . 2 . . . . 41 . . . 7102 1 466 . 1 1 48 48 PRO CD C 13 50.960 0.400 . 1 . . . . 42 . . . 7102 1 467 . 1 1 48 48 PRO CA C 13 62.810 0.400 . 1 . . . . 42 . . . 7102 1 468 . 1 1 48 48 PRO HA H 1 4.830 0.020 . 1 . . . . 42 . . . 7102 1 469 . 1 1 48 48 PRO CB C 13 32.770 0.400 . 1 . . . . 42 . . . 7102 1 470 . 1 1 48 48 PRO HB2 H 1 2.010 0.020 . 2 . . . . 42 . . . 7102 1 471 . 1 1 48 48 PRO HB3 H 1 1.760 0.020 . 2 . . . . 42 . . . 7102 1 472 . 1 1 48 48 PRO CG C 13 27.570 0.400 . 1 . . . . 42 . . . 7102 1 473 . 1 1 48 48 PRO HG2 H 1 2.120 0.020 . 2 . . . . 42 . . . 7102 1 474 . 1 1 48 48 PRO HG3 H 1 1.900 0.020 . 2 . . . . 42 . . . 7102 1 475 . 1 1 48 48 PRO HD2 H 1 3.990 0.020 . 2 . . . . 42 . . . 7102 1 476 . 1 1 48 48 PRO HD3 H 1 3.770 0.020 . 2 . . . . 42 . . . 7102 1 477 . 1 1 49 49 VAL N N 15 123.620 0.400 . 1 . . . . 43 . . . 7102 1 478 . 1 1 49 49 VAL H H 1 9.530 0.020 . 1 . . . . 43 . . . 7102 1 479 . 1 1 49 49 VAL CA C 13 61.160 0.400 . 1 . . . . 43 . . . 7102 1 480 . 1 1 49 49 VAL HA H 1 4.460 0.020 . 1 . . . . 43 . . . 7102 1 481 . 1 1 49 49 VAL CB C 13 34.680 0.400 . 1 . . . . 43 . . . 7102 1 482 . 1 1 49 49 VAL HB H 1 2.140 0.020 . 1 . . . . 43 . . . 7102 1 483 . 1 1 49 49 VAL HG11 H 1 1.260 0.020 . 2 . . . . 43 . . . 7102 1 484 . 1 1 49 49 VAL HG12 H 1 1.260 0.020 . 2 . . . . 43 . . . 7102 1 485 . 1 1 49 49 VAL HG13 H 1 1.260 0.020 . 2 . . . . 43 . . . 7102 1 486 . 1 1 49 49 VAL HG21 H 1 1.090 0.020 . 2 . . . . 43 . . . 7102 1 487 . 1 1 49 49 VAL HG22 H 1 1.090 0.020 . 2 . . . . 43 . . . 7102 1 488 . 1 1 49 49 VAL HG23 H 1 1.090 0.020 . 2 . . . . 43 . . . 7102 1 489 . 1 1 49 49 VAL CG1 C 13 21.760 0.400 . 1 . . . . 43 . . . 7102 1 490 . 1 1 49 49 VAL CG2 C 13 22.110 0.400 . 1 . . . . 43 . . . 7102 1 491 . 1 1 50 50 VAL N N 15 126.960 0.400 . 1 . . . . 44 . . . 7102 1 492 . 1 1 50 50 VAL H H 1 8.610 0.020 . 1 . . . . 44 . . . 7102 1 493 . 1 1 50 50 VAL CA C 13 61.550 0.400 . 1 . . . . 44 . . . 7102 1 494 . 1 1 50 50 VAL HA H 1 4.990 0.020 . 1 . . . . 44 . . . 7102 1 495 . 1 1 50 50 VAL CB C 13 33.180 0.400 . 1 . . . . 44 . . . 7102 1 496 . 1 1 50 50 VAL HB H 1 1.950 0.020 . 1 . . . . 44 . . . 7102 1 497 . 1 1 50 50 VAL HG11 H 1 0.850 0.020 . 2 . . . . 44 . . . 7102 1 498 . 1 1 50 50 VAL HG12 H 1 0.850 0.020 . 2 . . . . 44 . . . 7102 1 499 . 1 1 50 50 VAL HG13 H 1 0.850 0.020 . 2 . . . . 44 . . . 7102 1 500 . 1 1 50 50 VAL HG21 H 1 0.620 0.020 . 2 . . . . 44 . . . 7102 1 501 . 1 1 50 50 VAL HG22 H 1 0.620 0.020 . 2 . . . . 44 . . . 7102 1 502 . 1 1 50 50 VAL HG23 H 1 0.620 0.020 . 2 . . . . 44 . . . 7102 1 503 . 1 1 50 50 VAL CG1 C 13 21.660 0.400 . 1 . . . . 44 . . . 7102 1 504 . 1 1 50 50 VAL CG2 C 13 21.050 0.400 . 1 . . . . 44 . . . 7102 1 505 . 1 1 51 51 ILE N N 15 125.600 0.400 . 1 . . . . 45 . . . 7102 1 506 . 1 1 51 51 ILE H H 1 8.810 0.020 . 1 . . . . 45 . . . 7102 1 507 . 1 1 51 51 ILE CA C 13 59.470 0.400 . 1 . . . . 45 . . . 7102 1 508 . 1 1 51 51 ILE HA H 1 4.600 0.020 . 1 . . . . 45 . . . 7102 1 509 . 1 1 51 51 ILE CB C 13 42.150 0.400 . 1 . . . . 45 . . . 7102 1 510 . 1 1 51 51 ILE HB H 1 1.020 0.020 . 1 . . . . 45 . . . 7102 1 511 . 1 1 51 51 ILE HG21 H 1 -0.220 0.020 . 1 . . . . 45 . . . 7102 1 512 . 1 1 51 51 ILE HG22 H 1 -0.220 0.020 . 1 . . . . 45 . . . 7102 1 513 . 1 1 51 51 ILE HG23 H 1 -0.220 0.020 . 1 . . . . 45 . . . 7102 1 514 . 1 1 51 51 ILE CG2 C 13 18.590 0.400 . 1 . . . . 45 . . . 7102 1 515 . 1 1 51 51 ILE CG1 C 13 27.130 0.400 . 1 . . . . 45 . . . 7102 1 516 . 1 1 51 51 ILE HG12 H 1 1.150 0.020 . 2 . . . . 45 . . . 7102 1 517 . 1 1 51 51 ILE HG13 H 1 0.000 0.020 . 2 . . . . 45 . . . 7102 1 518 . 1 1 51 51 ILE HD11 H 1 -0.250 0.020 . 1 . . . . 45 . . . 7102 1 519 . 1 1 51 51 ILE HD12 H 1 -0.250 0.020 . 1 . . . . 45 . . . 7102 1 520 . 1 1 51 51 ILE HD13 H 1 -0.250 0.020 . 1 . . . . 45 . . . 7102 1 521 . 1 1 51 51 ILE CD1 C 13 14.530 0.400 . 1 . . . . 45 . . . 7102 1 522 . 1 1 52 52 LEU N N 15 127.660 0.400 . 1 . . . . 46 . . . 7102 1 523 . 1 1 52 52 LEU H H 1 8.610 0.020 . 1 . . . . 46 . . . 7102 1 524 . 1 1 52 52 LEU CA C 13 55.330 0.400 . 1 . . . . 46 . . . 7102 1 525 . 1 1 52 52 LEU HA H 1 4.800 0.020 . 1 . . . . 46 . . . 7102 1 526 . 1 1 52 52 LEU CB C 13 43.090 0.400 . 1 . . . . 46 . . . 7102 1 527 . 1 1 52 52 LEU HB2 H 1 1.710 0.020 . 2 . . . . 46 . . . 7102 1 528 . 1 1 52 52 LEU HB3 H 1 1.500 0.020 . 2 . . . . 46 . . . 7102 1 529 . 1 1 52 52 LEU CG C 13 29.490 0.400 . 1 . . . . 46 . . . 7102 1 530 . 1 1 52 52 LEU HG H 1 1.400 0.020 . 1 . . . . 46 . . . 7102 1 531 . 1 1 52 52 LEU HD11 H 1 0.720 0.020 . 2 . . . . 46 . . . 7102 1 532 . 1 1 52 52 LEU HD12 H 1 0.720 0.020 . 2 . . . . 46 . . . 7102 1 533 . 1 1 52 52 LEU HD13 H 1 0.720 0.020 . 2 . . . . 46 . . . 7102 1 534 . 1 1 52 52 LEU HD21 H 1 0.680 0.020 . 2 . . . . 46 . . . 7102 1 535 . 1 1 52 52 LEU HD22 H 1 0.680 0.020 . 2 . . . . 46 . . . 7102 1 536 . 1 1 52 52 LEU HD23 H 1 0.680 0.020 . 2 . . . . 46 . . . 7102 1 537 . 1 1 52 52 LEU CD1 C 13 24.780 0.400 . 1 . . . . 46 . . . 7102 1 538 . 1 1 52 52 LEU CD2 C 13 26.070 0.400 . 1 . . . . 46 . . . 7102 1 539 . 1 1 53 53 ILE N N 15 121.660 0.400 . 1 . . . . 47 . . . 7102 1 540 . 1 1 53 53 ILE H H 1 9.150 0.020 . 1 . . . . 47 . . . 7102 1 541 . 1 1 53 53 ILE CA C 13 56.760 0.400 . 1 . . . . 47 . . . 7102 1 542 . 1 1 53 53 ILE HA H 1 4.790 0.020 . 1 . . . . 47 . . . 7102 1 543 . 1 1 53 53 ILE CB C 13 39.090 0.400 . 1 . . . . 47 . . . 7102 1 544 . 1 1 53 53 ILE HB H 1 1.340 0.020 . 1 . . . . 47 . . . 7102 1 545 . 1 1 53 53 ILE HG21 H 1 -0.420 0.020 . 1 . . . . 47 . . . 7102 1 546 . 1 1 53 53 ILE HG22 H 1 -0.420 0.020 . 1 . . . . 47 . . . 7102 1 547 . 1 1 53 53 ILE HG23 H 1 -0.420 0.020 . 1 . . . . 47 . . . 7102 1 548 . 1 1 53 53 ILE CG2 C 13 15.830 0.400 . 1 . . . . 47 . . . 7102 1 549 . 1 1 53 53 ILE CG1 C 13 25.370 0.400 . 1 . . . . 47 . . . 7102 1 550 . 1 1 53 53 ILE HG12 H 1 1.090 0.020 . 2 . . . . 47 . . . 7102 1 551 . 1 1 53 53 ILE HG13 H 1 0.620 0.020 . 2 . . . . 47 . . . 7102 1 552 . 1 1 53 53 ILE HD11 H 1 0.050 0.020 . 1 . . . . 47 . . . 7102 1 553 . 1 1 53 53 ILE HD12 H 1 0.050 0.020 . 1 . . . . 47 . . . 7102 1 554 . 1 1 53 53 ILE HD13 H 1 0.050 0.020 . 1 . . . . 47 . . . 7102 1 555 . 1 1 53 53 ILE CD1 C 13 14.860 0.400 . 1 . . . . 47 . . . 7102 1 556 . 1 1 54 54 PRO CD C 13 51.590 0.400 . 1 . . . . 48 . . . 7102 1 557 . 1 1 54 54 PRO CA C 13 63.040 0.400 . 1 . . . . 48 . . . 7102 1 558 . 1 1 54 54 PRO HA H 1 4.770 0.020 . 1 . . . . 48 . . . 7102 1 559 . 1 1 54 54 PRO CB C 13 32.570 0.400 . 1 . . . . 48 . . . 7102 1 560 . 1 1 54 54 PRO HB2 H 1 2.600 0.020 . 2 . . . . 48 . . . 7102 1 561 . 1 1 54 54 PRO HB3 H 1 2.120 0.020 . 2 . . . . 48 . . . 7102 1 562 . 1 1 54 54 PRO CG C 13 28.790 0.400 . 1 . . . . 48 . . . 7102 1 563 . 1 1 54 54 PRO HG2 H 1 2.350 0.020 . 2 . . . . 48 . . . 7102 1 564 . 1 1 54 54 PRO HG3 H 1 2.130 0.020 . 2 . . . . 48 . . . 7102 1 565 . 1 1 54 54 PRO HD2 H 1 4.120 0.020 . 2 . . . . 48 . . . 7102 1 566 . 1 1 54 54 PRO HD3 H 1 3.660 0.020 . 2 . . . . 48 . . . 7102 1 567 . 1 1 55 55 SER N N 15 121.250 0.400 . 1 . . . . 49 . . . 7102 1 568 . 1 1 55 55 SER H H 1 8.750 0.020 . 1 . . . . 49 . . . 7102 1 569 . 1 1 55 55 SER CA C 13 61.780 0.400 . 1 . . . . 49 . . . 7102 1 570 . 1 1 55 55 SER HA H 1 4.290 0.020 . 1 . . . . 49 . . . 7102 1 571 . 1 1 55 55 SER CB C 13 63.040 0.400 . 1 . . . . 49 . . . 7102 1 572 . 1 1 55 55 SER HB2 H 1 3.950 0.020 . 2 . . . . 49 . . . 7102 1 573 . 1 1 55 55 SER HB3 H 1 3.920 0.020 . 2 . . . . 49 . . . 7102 1 574 . 1 1 56 56 ASP N N 15 118.740 0.400 . 1 . . . . 50 . . . 7102 1 575 . 1 1 56 56 ASP H H 1 8.720 0.020 . 1 . . . . 50 . . . 7102 1 576 . 1 1 56 56 ASP CA C 13 55.350 0.400 . 1 . . . . 50 . . . 7102 1 577 . 1 1 56 56 ASP HA H 1 4.620 0.020 . 1 . . . . 50 . . . 7102 1 578 . 1 1 56 56 ASP CB C 13 39.600 0.400 . 1 . . . . 50 . . . 7102 1 579 . 1 1 56 56 ASP HB2 H 1 2.870 0.020 . 2 . . . . 50 . . . 7102 1 580 . 1 1 56 56 ASP HB3 H 1 2.720 0.020 . 2 . . . . 50 . . . 7102 1 581 . 1 1 57 57 MET N N 15 117.650 0.400 . 1 . . . . 51 . . . 7102 1 582 . 1 1 57 57 MET H H 1 8.180 0.020 . 1 . . . . 51 . . . 7102 1 583 . 1 1 57 57 MET CA C 13 54.750 0.400 . 1 . . . . 51 . . . 7102 1 584 . 1 1 57 57 MET HA H 1 5.080 0.020 . 1 . . . . 51 . . . 7102 1 585 . 1 1 57 57 MET CB C 13 33.540 0.400 . 1 . . . . 51 . . . 7102 1 586 . 1 1 57 57 MET HB2 H 1 2.650 0.020 . 2 . . . . 51 . . . 7102 1 587 . 1 1 57 57 MET HB3 H 1 2.220 0.020 . 2 . . . . 51 . . . 7102 1 588 . 1 1 57 57 MET CG C 13 32.550 0.400 . 1 . . . . 51 . . . 7102 1 589 . 1 1 57 57 MET HG2 H 1 2.800 0.020 . 2 . . . . 51 . . . 7102 1 590 . 1 1 57 57 MET HG3 H 1 2.600 0.020 . 2 . . . . 51 . . . 7102 1 591 . 1 1 57 57 MET HE1 H 1 1.790 0.020 . 1 . . . . 51 . . . 7102 1 592 . 1 1 57 57 MET HE2 H 1 1.790 0.020 . 1 . . . . 51 . . . 7102 1 593 . 1 1 57 57 MET HE3 H 1 1.790 0.020 . 1 . . . . 51 . . . 7102 1 594 . 1 1 57 57 MET CE C 13 17.120 0.400 . 1 . . . . 51 . . . 7102 1 595 . 1 1 58 58 VAL N N 15 121.070 0.400 . 1 . . . . 52 . . . 7102 1 596 . 1 1 58 58 VAL H H 1 7.420 0.020 . 1 . . . . 52 . . . 7102 1 597 . 1 1 58 58 VAL CA C 13 67.830 0.400 . 1 . . . . 52 . . . 7102 1 598 . 1 1 58 58 VAL HA H 1 3.670 0.020 . 1 . . . . 52 . . . 7102 1 599 . 1 1 58 58 VAL CB C 13 32.420 0.400 . 1 . . . . 52 . . . 7102 1 600 . 1 1 58 58 VAL HB H 1 2.320 0.020 . 1 . . . . 52 . . . 7102 1 601 . 1 1 58 58 VAL HG11 H 1 1.390 0.020 . 2 . . . . 52 . . . 7102 1 602 . 1 1 58 58 VAL HG12 H 1 1.390 0.020 . 2 . . . . 52 . . . 7102 1 603 . 1 1 58 58 VAL HG13 H 1 1.390 0.020 . 2 . . . . 52 . . . 7102 1 604 . 1 1 58 58 VAL HG21 H 1 1.170 0.020 . 2 . . . . 52 . . . 7102 1 605 . 1 1 58 58 VAL HG22 H 1 1.170 0.020 . 2 . . . . 52 . . . 7102 1 606 . 1 1 58 58 VAL HG23 H 1 1.170 0.020 . 2 . . . . 52 . . . 7102 1 607 . 1 1 58 58 VAL CG1 C 13 25.400 0.400 . 1 . . . . 52 . . . 7102 1 608 . 1 1 58 58 VAL CG2 C 13 20.970 0.400 . 1 . . . . 52 . . . 7102 1 609 . 1 1 59 59 GLU N N 15 119.140 0.400 . 1 . . . . 53 . . . 7102 1 610 . 1 1 59 59 GLU H H 1 8.770 0.020 . 1 . . . . 53 . . . 7102 1 611 . 1 1 59 59 GLU CA C 13 60.660 0.400 . 1 . . . . 53 . . . 7102 1 612 . 1 1 59 59 GLU HA H 1 4.070 0.020 . 1 . . . . 53 . . . 7102 1 613 . 1 1 59 59 GLU CB C 13 28.940 0.400 . 1 . . . . 53 . . . 7102 1 614 . 1 1 59 59 GLU HB2 H 1 2.190 0.020 . 1 . . . . 53 . . . 7102 1 615 . 1 1 59 59 GLU HB3 H 1 2.190 0.020 . 1 . . . . 53 . . . 7102 1 616 . 1 1 59 59 GLU CG C 13 36.820 0.400 . 1 . . . . 53 . . . 7102 1 617 . 1 1 59 59 GLU HG2 H 1 2.470 0.020 . 2 . . . . 53 . . . 7102 1 618 . 1 1 59 59 GLU HG3 H 1 2.390 0.020 . 2 . . . . 53 . . . 7102 1 619 . 1 1 60 60 TRP N N 15 120.050 0.400 . 1 . . . . 54 . . . 7102 1 620 . 1 1 60 60 TRP H H 1 8.420 0.020 . 1 . . . . 54 . . . 7102 1 621 . 1 1 60 60 TRP CA C 13 61.330 0.400 . 1 . . . . 54 . . . 7102 1 622 . 1 1 60 60 TRP HA H 1 4.250 0.020 . 1 . . . . 54 . . . 7102 1 623 . 1 1 60 60 TRP CB C 13 28.720 0.400 . 1 . . . . 54 . . . 7102 1 624 . 1 1 60 60 TRP HB2 H 1 3.500 0.020 . 2 . . . . 54 . . . 7102 1 625 . 1 1 60 60 TRP HB3 H 1 3.430 0.020 . 2 . . . . 54 . . . 7102 1 626 . 1 1 60 60 TRP NE1 N 15 130.320 0.400 . 1 . . . . 54 . . . 7102 1 627 . 1 1 60 60 TRP HD1 H 1 7.410 0.020 . 1 . . . . 54 . . . 7102 1 628 . 1 1 60 60 TRP HE3 H 1 7.730 0.020 . 1 . . . . 54 . . . 7102 1 629 . 1 1 60 60 TRP HE1 H 1 10.180 0.020 . 1 . . . . 54 . . . 7102 1 630 . 1 1 60 60 TRP HZ3 H 1 7.030 0.020 . 1 . . . . 54 . . . 7102 1 631 . 1 1 60 60 TRP HZ2 H 1 7.560 0.020 . 1 . . . . 54 . . . 7102 1 632 . 1 1 60 60 TRP HH2 H 1 7.100 0.020 . 1 . . . . 54 . . . 7102 1 633 . 1 1 61 61 PHE N N 15 120.250 0.400 . 1 . . . . 55 . . . 7102 1 634 . 1 1 61 61 PHE H H 1 8.620 0.020 . 1 . . . . 55 . . . 7102 1 635 . 1 1 61 61 PHE CA C 13 58.550 0.400 . 1 . . . . 55 . . . 7102 1 636 . 1 1 61 61 PHE HA H 1 4.020 0.020 . 1 . . . . 55 . . . 7102 1 637 . 1 1 61 61 PHE CB C 13 39.100 0.400 . 1 . . . . 55 . . . 7102 1 638 . 1 1 61 61 PHE HB2 H 1 3.190 0.020 . 2 . . . . 55 . . . 7102 1 639 . 1 1 61 61 PHE HB3 H 1 2.620 0.020 . 2 . . . . 55 . . . 7102 1 640 . 1 1 61 61 PHE HD1 H 1 6.140 0.020 . 1 . . . . 55 . . . 7102 1 641 . 1 1 61 61 PHE HE1 H 1 6.560 0.020 . 1 . . . . 55 . . . 7102 1 642 . 1 1 61 61 PHE HE2 H 1 6.560 0.020 . 1 . . . . 55 . . . 7102 1 643 . 1 1 61 61 PHE HD2 H 1 6.140 0.020 . 1 . . . . 55 . . . 7102 1 644 . 1 1 62 62 LEU N N 15 118.670 0.400 . 1 . . . . 56 . . . 7102 1 645 . 1 1 62 62 LEU H H 1 9.060 0.020 . 1 . . . . 56 . . . 7102 1 646 . 1 1 62 62 LEU CA C 13 58.720 0.400 . 1 . . . . 56 . . . 7102 1 647 . 1 1 62 62 LEU HA H 1 3.450 0.020 . 1 . . . . 56 . . . 7102 1 648 . 1 1 62 62 LEU CB C 13 42.950 0.400 . 1 . . . . 56 . . . 7102 1 649 . 1 1 62 62 LEU HB2 H 1 2.040 0.020 . 2 . . . . 56 . . . 7102 1 650 . 1 1 62 62 LEU HB3 H 1 1.580 0.020 . 2 . . . . 56 . . . 7102 1 651 . 1 1 62 62 LEU CG C 13 27.060 0.400 . 1 . . . . 56 . . . 7102 1 652 . 1 1 62 62 LEU HG H 1 2.010 0.020 . 1 . . . . 56 . . . 7102 1 653 . 1 1 62 62 LEU HD11 H 1 0.980 0.020 . 2 . . . . 56 . . . 7102 1 654 . 1 1 62 62 LEU HD12 H 1 0.980 0.020 . 2 . . . . 56 . . . 7102 1 655 . 1 1 62 62 LEU HD13 H 1 0.980 0.020 . 2 . . . . 56 . . . 7102 1 656 . 1 1 62 62 LEU HD21 H 1 0.940 0.020 . 2 . . . . 56 . . . 7102 1 657 . 1 1 62 62 LEU HD22 H 1 0.940 0.020 . 2 . . . . 56 . . . 7102 1 658 . 1 1 62 62 LEU HD23 H 1 0.940 0.020 . 2 . . . . 56 . . . 7102 1 659 . 1 1 62 62 LEU CD1 C 13 26.550 0.400 . 1 . . . . 56 . . . 7102 1 660 . 1 1 62 62 LEU CD2 C 13 25.530 0.400 . 1 . . . . 56 . . . 7102 1 661 . 1 1 63 63 GLU N N 15 116.830 0.400 . 1 . . . . 57 . . . 7102 1 662 . 1 1 63 63 GLU H H 1 7.560 0.020 . 1 . . . . 57 . . . 7102 1 663 . 1 1 63 63 GLU CA C 13 59.260 0.400 . 1 . . . . 57 . . . 7102 1 664 . 1 1 63 63 GLU HA H 1 3.910 0.020 . 1 . . . . 57 . . . 7102 1 665 . 1 1 63 63 GLU CB C 13 28.900 0.400 . 1 . . . . 57 . . . 7102 1 666 . 1 1 63 63 GLU HB2 H 1 2.070 0.020 . 1 . . . . 57 . . . 7102 1 667 . 1 1 63 63 GLU HB3 H 1 2.070 0.020 . 1 . . . . 57 . . . 7102 1 668 . 1 1 63 63 GLU CG C 13 36.170 0.400 . 1 . . . . 57 . . . 7102 1 669 . 1 1 63 63 GLU HG2 H 1 2.440 0.020 . 2 . . . . 57 . . . 7102 1 670 . 1 1 63 63 GLU HG3 H 1 2.360 0.020 . 2 . . . . 57 . . . 7102 1 671 . 1 1 64 64 MET N N 15 120.030 0.400 . 1 . . . . 58 . . . 7102 1 672 . 1 1 64 64 MET H H 1 7.430 0.020 . 1 . . . . 58 . . . 7102 1 673 . 1 1 64 64 MET CA C 13 58.140 0.400 . 1 . . . . 58 . . . 7102 1 674 . 1 1 64 64 MET HA H 1 4.020 0.020 . 1 . . . . 58 . . . 7102 1 675 . 1 1 64 64 MET CB C 13 32.370 0.400 . 1 . . . . 58 . . . 7102 1 676 . 1 1 64 64 MET HB2 H 1 1.780 0.020 . 1 . . . . 58 . . . 7102 1 677 . 1 1 64 64 MET HB3 H 1 1.780 0.020 . 1 . . . . 58 . . . 7102 1 678 . 1 1 64 64 MET CG C 13 31.010 0.400 . 1 . . . . 58 . . . 7102 1 679 . 1 1 64 64 MET HG2 H 1 2.090 0.020 . 2 . . . . 58 . . . 7102 1 680 . 1 1 64 64 MET HG3 H 1 2.020 0.020 . 2 . . . . 58 . . . 7102 1 681 . 1 1 64 64 MET HE1 H 1 1.890 0.020 . 1 . . . . 58 . . . 7102 1 682 . 1 1 64 64 MET HE2 H 1 1.890 0.020 . 1 . . . . 58 . . . 7102 1 683 . 1 1 64 64 MET HE3 H 1 1.890 0.020 . 1 . . . . 58 . . . 7102 1 684 . 1 1 64 64 MET CE C 13 17.360 0.400 . 1 . . . . 58 . . . 7102 1 685 . 1 1 65 65 LEU N N 15 118.360 0.400 . 1 . . . . 59 . . . 7102 1 686 . 1 1 65 65 LEU H H 1 7.990 0.020 . 1 . . . . 59 . . . 7102 1 687 . 1 1 65 65 LEU CA C 13 57.960 0.400 . 1 . . . . 59 . . . 7102 1 688 . 1 1 65 65 LEU HA H 1 3.620 0.020 . 1 . . . . 59 . . . 7102 1 689 . 1 1 65 65 LEU CB C 13 41.490 0.400 . 1 . . . . 59 . . . 7102 1 690 . 1 1 65 65 LEU HB2 H 1 1.300 0.020 . 2 . . . . 59 . . . 7102 1 691 . 1 1 65 65 LEU HB3 H 1 1.240 0.020 . 2 . . . . 59 . . . 7102 1 692 . 1 1 65 65 LEU CG C 13 25.800 0.400 . 1 . . . . 59 . . . 7102 1 693 . 1 1 65 65 LEU HG H 1 0.760 0.020 . 1 . . . . 59 . . . 7102 1 694 . 1 1 65 65 LEU HD11 H 1 0.400 0.020 . 2 . . . . 59 . . . 7102 1 695 . 1 1 65 65 LEU HD12 H 1 0.400 0.020 . 2 . . . . 59 . . . 7102 1 696 . 1 1 65 65 LEU HD13 H 1 0.400 0.020 . 2 . . . . 59 . . . 7102 1 697 . 1 1 65 65 LEU HD21 H 1 -0.420 0.020 . 2 . . . . 59 . . . 7102 1 698 . 1 1 65 65 LEU HD22 H 1 -0.420 0.020 . 2 . . . . 59 . . . 7102 1 699 . 1 1 65 65 LEU HD23 H 1 -0.420 0.020 . 2 . . . . 59 . . . 7102 1 700 . 1 1 65 65 LEU CD1 C 13 22.040 0.400 . 1 . . . . 59 . . . 7102 1 701 . 1 1 65 65 LEU CD2 C 13 25.860 0.400 . 1 . . . . 59 . . . 7102 1 702 . 1 1 66 66 LYS N N 15 118.520 0.400 . 1 . . . . 60 . . . 7102 1 703 . 1 1 66 66 LYS H H 1 8.410 0.020 . 1 . . . . 60 . . . 7102 1 704 . 1 1 66 66 LYS CA C 13 59.560 0.400 . 1 . . . . 60 . . . 7102 1 705 . 1 1 66 66 LYS HA H 1 4.200 0.020 . 1 . . . . 60 . . . 7102 1 706 . 1 1 66 66 LYS CB C 13 32.540 0.400 . 1 . . . . 60 . . . 7102 1 707 . 1 1 66 66 LYS HB2 H 1 1.910 0.020 . 1 . . . . 60 . . . 7102 1 708 . 1 1 66 66 LYS HB3 H 1 1.910 0.020 . 1 . . . . 60 . . . 7102 1 709 . 1 1 66 66 LYS CG C 13 25.800 0.400 . 1 . . . . 60 . . . 7102 1 710 . 1 1 66 66 LYS HG2 H 1 1.850 0.020 . 2 . . . . 60 . . . 7102 1 711 . 1 1 66 66 LYS HG3 H 1 1.580 0.020 . 2 . . . . 60 . . . 7102 1 712 . 1 1 66 66 LYS CD C 13 29.660 0.400 . 1 . . . . 60 . . . 7102 1 713 . 1 1 66 66 LYS HD2 H 1 1.760 0.020 . 1 . . . . 60 . . . 7102 1 714 . 1 1 66 66 LYS HD3 H 1 1.760 0.020 . 1 . . . . 60 . . . 7102 1 715 . 1 1 66 66 LYS CE C 13 41.990 0.400 . 1 . . . . 60 . . . 7102 1 716 . 1 1 66 66 LYS HE2 H 1 3.000 0.020 . 1 . . . . 60 . . . 7102 1 717 . 1 1 66 66 LYS HE3 H 1 3.000 0.020 . 1 . . . . 60 . . . 7102 1 718 . 1 1 67 67 ALA N N 15 121.790 0.400 . 1 . . . . 61 . . . 7102 1 719 . 1 1 67 67 ALA H H 1 7.970 0.020 . 1 . . . . 61 . . . 7102 1 720 . 1 1 67 67 ALA CA C 13 54.740 0.400 . 1 . . . . 61 . . . 7102 1 721 . 1 1 67 67 ALA HA H 1 4.100 0.020 . 1 . . . . 61 . . . 7102 1 722 . 1 1 67 67 ALA HB1 H 1 1.500 0.020 . 1 . . . . 61 . . . 7102 1 723 . 1 1 67 67 ALA HB2 H 1 1.500 0.020 . 1 . . . . 61 . . . 7102 1 724 . 1 1 67 67 ALA HB3 H 1 1.500 0.020 . 1 . . . . 61 . . . 7102 1 725 . 1 1 67 67 ALA CB C 13 17.900 0.400 . 1 . . . . 61 . . . 7102 1 726 . 1 1 68 68 LYS N N 15 114.470 0.400 . 1 . . . . 62 . . . 7102 1 727 . 1 1 68 68 LYS H H 1 7.320 0.020 . 1 . . . . 62 . . . 7102 1 728 . 1 1 68 68 LYS CA C 13 54.420 0.400 . 1 . . . . 62 . . . 7102 1 729 . 1 1 68 68 LYS HA H 1 4.220 0.020 . 1 . . . . 62 . . . 7102 1 730 . 1 1 68 68 LYS CB C 13 32.880 0.400 . 1 . . . . 62 . . . 7102 1 731 . 1 1 68 68 LYS HB2 H 1 1.640 0.020 . 2 . . . . 62 . . . 7102 1 732 . 1 1 68 68 LYS HB3 H 1 1.470 0.020 . 2 . . . . 62 . . . 7102 1 733 . 1 1 68 68 LYS CG C 13 23.920 0.400 . 1 . . . . 62 . . . 7102 1 734 . 1 1 68 68 LYS HG2 H 1 1.060 0.020 . 2 . . . . 62 . . . 7102 1 735 . 1 1 68 68 LYS HG3 H 1 0.700 0.020 . 2 . . . . 62 . . . 7102 1 736 . 1 1 68 68 LYS CD C 13 27.400 0.400 . 1 . . . . 62 . . . 7102 1 737 . 1 1 68 68 LYS HD2 H 1 1.210 0.020 . 1 . . . . 62 . . . 7102 1 738 . 1 1 68 68 LYS HD3 H 1 1.210 0.020 . 1 . . . . 62 . . . 7102 1 739 . 1 1 68 68 LYS CE C 13 41.640 0.400 . 1 . . . . 62 . . . 7102 1 740 . 1 1 68 68 LYS HE2 H 1 2.560 0.020 . 2 . . . . 62 . . . 7102 1 741 . 1 1 68 68 LYS HE3 H 1 2.390 0.020 . 2 . . . . 62 . . . 7102 1 742 . 1 1 69 69 GLY N N 15 109.420 0.400 . 1 . . . . 63 . . . 7102 1 743 . 1 1 69 69 GLY H H 1 7.810 0.020 . 1 . . . . 63 . . . 7102 1 744 . 1 1 69 69 GLY CA C 13 46.220 0.400 . 1 . . . . 63 . . . 7102 1 745 . 1 1 69 69 GLY HA2 H 1 3.930 0.020 . 2 . . . . 63 . . . 7102 1 746 . 1 1 69 69 GLY HA3 H 1 3.840 0.020 . 2 . . . . 63 . . . 7102 1 747 . 1 1 70 70 ILE N N 15 122.150 0.400 . 1 . . . . 64 . . . 7102 1 748 . 1 1 70 70 ILE H H 1 7.610 0.020 . 1 . . . . 64 . . . 7102 1 749 . 1 1 70 70 ILE CA C 13 59.110 0.400 . 1 . . . . 64 . . . 7102 1 750 . 1 1 70 70 ILE HA H 1 4.310 0.020 . 1 . . . . 64 . . . 7102 1 751 . 1 1 70 70 ILE CB C 13 39.390 0.400 . 1 . . . . 64 . . . 7102 1 752 . 1 1 70 70 ILE HB H 1 1.670 0.020 . 1 . . . . 64 . . . 7102 1 753 . 1 1 70 70 ILE HG21 H 1 0.940 0.020 . 1 . . . . 64 . . . 7102 1 754 . 1 1 70 70 ILE HG22 H 1 0.940 0.020 . 1 . . . . 64 . . . 7102 1 755 . 1 1 70 70 ILE HG23 H 1 0.940 0.020 . 1 . . . . 64 . . . 7102 1 756 . 1 1 70 70 ILE CG2 C 13 17.880 0.400 . 1 . . . . 64 . . . 7102 1 757 . 1 1 70 70 ILE CG1 C 13 27.890 0.400 . 1 . . . . 64 . . . 7102 1 758 . 1 1 70 70 ILE HG12 H 1 1.540 0.020 . 2 . . . . 64 . . . 7102 1 759 . 1 1 70 70 ILE HG13 H 1 0.770 0.020 . 2 . . . . 64 . . . 7102 1 760 . 1 1 70 70 ILE HD11 H 1 0.800 0.020 . 1 . . . . 64 . . . 7102 1 761 . 1 1 70 70 ILE HD12 H 1 0.800 0.020 . 1 . . . . 64 . . . 7102 1 762 . 1 1 70 70 ILE HD13 H 1 0.800 0.020 . 1 . . . . 64 . . . 7102 1 763 . 1 1 70 70 ILE CD1 C 13 14.090 0.400 . 1 . . . . 64 . . . 7102 1 764 . 1 1 71 71 PRO CD C 13 51.810 0.400 . 1 . . . . 65 . . . 7102 1 765 . 1 1 71 71 PRO CA C 13 63.370 0.400 . 1 . . . . 65 . . . 7102 1 766 . 1 1 71 71 PRO HA H 1 4.410 0.020 . 1 . . . . 65 . . . 7102 1 767 . 1 1 71 71 PRO CB C 13 32.800 0.400 . 1 . . . . 65 . . . 7102 1 768 . 1 1 71 71 PRO HB2 H 1 2.230 0.020 . 2 . . . . 65 . . . 7102 1 769 . 1 1 71 71 PRO HB3 H 1 1.980 0.020 . 2 . . . . 65 . . . 7102 1 770 . 1 1 71 71 PRO CG C 13 27.950 0.400 . 1 . . . . 65 . . . 7102 1 771 . 1 1 71 71 PRO HG2 H 1 2.250 0.020 . 2 . . . . 65 . . . 7102 1 772 . 1 1 71 71 PRO HG3 H 1 1.860 0.020 . 2 . . . . 65 . . . 7102 1 773 . 1 1 71 71 PRO HD2 H 1 4.330 0.020 . 2 . . . . 65 . . . 7102 1 774 . 1 1 71 71 PRO HD3 H 1 4.070 0.020 . 2 . . . . 65 . . . 7102 1 775 . 1 1 72 72 PHE N N 15 115.210 0.400 . 1 . . . . 66 . . . 7102 1 776 . 1 1 72 72 PHE H H 1 7.490 0.020 . 1 . . . . 66 . . . 7102 1 777 . 1 1 72 72 PHE CA C 13 56.000 0.400 . 1 . . . . 66 . . . 7102 1 778 . 1 1 72 72 PHE HA H 1 5.680 0.020 . 1 . . . . 66 . . . 7102 1 779 . 1 1 72 72 PHE CB C 13 43.240 0.400 . 1 . . . . 66 . . . 7102 1 780 . 1 1 72 72 PHE HB2 H 1 3.150 0.020 . 2 . . . . 66 . . . 7102 1 781 . 1 1 72 72 PHE HB3 H 1 2.770 0.020 . 2 . . . . 66 . . . 7102 1 782 . 1 1 72 72 PHE HD1 H 1 7.210 0.020 . 1 . . . . 66 . . . 7102 1 783 . 1 1 72 72 PHE HE1 H 1 6.830 0.020 . 1 . . . . 66 . . . 7102 1 784 . 1 1 72 72 PHE HZ H 1 7.170 0.020 . 1 . . . . 66 . . . 7102 1 785 . 1 1 72 72 PHE HE2 H 1 6.830 0.020 . 1 . . . . 66 . . . 7102 1 786 . 1 1 72 72 PHE HD2 H 1 7.210 0.020 . 1 . . . . 66 . . . 7102 1 787 . 1 1 73 73 THR N N 15 115.910 0.400 . 1 . . . . 67 . . . 7102 1 788 . 1 1 73 73 THR H H 1 8.680 0.020 . 1 . . . . 67 . . . 7102 1 789 . 1 1 73 73 THR CA C 13 61.710 0.400 . 1 . . . . 67 . . . 7102 1 790 . 1 1 73 73 THR HA H 1 4.320 0.020 . 1 . . . . 67 . . . 7102 1 791 . 1 1 73 73 THR CB C 13 71.900 0.400 . 1 . . . . 67 . . . 7102 1 792 . 1 1 73 73 THR HB H 1 3.840 0.020 . 1 . . . . 67 . . . 7102 1 793 . 1 1 73 73 THR HG21 H 1 1.000 0.020 . 1 . . . . 67 . . . 7102 1 794 . 1 1 73 73 THR HG22 H 1 1.000 0.020 . 1 . . . . 67 . . . 7102 1 795 . 1 1 73 73 THR HG23 H 1 1.000 0.020 . 1 . . . . 67 . . . 7102 1 796 . 1 1 73 73 THR CG2 C 13 22.080 0.400 . 1 . . . . 67 . . . 7102 1 797 . 1 1 74 74 VAL N N 15 127.490 0.400 . 1 . . . . 68 . . . 7102 1 798 . 1 1 74 74 VAL H H 1 8.590 0.020 . 1 . . . . 68 . . . 7102 1 799 . 1 1 74 74 VAL CA C 13 61.530 0.400 . 1 . . . . 68 . . . 7102 1 800 . 1 1 74 74 VAL HA H 1 4.350 0.020 . 1 . . . . 68 . . . 7102 1 801 . 1 1 74 74 VAL CB C 13 33.480 0.400 . 1 . . . . 68 . . . 7102 1 802 . 1 1 74 74 VAL HB H 1 1.720 0.020 . 1 . . . . 68 . . . 7102 1 803 . 1 1 74 74 VAL HG11 H 1 0.430 0.020 . 2 . . . . 68 . . . 7102 1 804 . 1 1 74 74 VAL HG12 H 1 0.430 0.020 . 2 . . . . 68 . . . 7102 1 805 . 1 1 74 74 VAL HG13 H 1 0.430 0.020 . 2 . . . . 68 . . . 7102 1 806 . 1 1 74 74 VAL HG21 H 1 0.530 0.020 . 2 . . . . 68 . . . 7102 1 807 . 1 1 74 74 VAL HG22 H 1 0.530 0.020 . 2 . . . . 68 . . . 7102 1 808 . 1 1 74 74 VAL HG23 H 1 0.530 0.020 . 2 . . . . 68 . . . 7102 1 809 . 1 1 74 74 VAL CG1 C 13 22.110 0.400 . 1 . . . . 68 . . . 7102 1 810 . 1 1 74 74 VAL CG2 C 13 21.490 0.400 . 1 . . . . 68 . . . 7102 1 811 . 1 1 75 75 TYR N N 15 125.430 0.400 . 1 . . . . 69 . . . 7102 1 812 . 1 1 75 75 TYR H H 1 9.350 0.020 . 1 . . . . 69 . . . 7102 1 813 . 1 1 75 75 TYR CA C 13 56.330 0.400 . 1 . . . . 69 . . . 7102 1 814 . 1 1 75 75 TYR HA H 1 5.170 0.020 . 1 . . . . 69 . . . 7102 1 815 . 1 1 75 75 TYR CB C 13 41.620 0.400 . 1 . . . . 69 . . . 7102 1 816 . 1 1 75 75 TYR HB2 H 1 2.660 0.020 . 2 . . . . 69 . . . 7102 1 817 . 1 1 75 75 TYR HB3 H 1 2.550 0.020 . 2 . . . . 69 . . . 7102 1 818 . 1 1 75 75 TYR HD1 H 1 6.760 0.020 . 1 . . . . 69 . . . 7102 1 819 . 1 1 75 75 TYR HE1 H 1 6.660 0.020 . 1 . . . . 69 . . . 7102 1 820 . 1 1 75 75 TYR HE2 H 1 6.660 0.020 . 1 . . . . 69 . . . 7102 1 821 . 1 1 75 75 TYR HD2 H 1 6.760 0.020 . 1 . . . . 69 . . . 7102 1 822 . 1 1 76 76 VAL N N 15 115.220 0.400 . 1 . . . . 70 . . . 7102 1 823 . 1 1 76 76 VAL H H 1 9.480 0.020 . 1 . . . . 70 . . . 7102 1 824 . 1 1 76 76 VAL CA C 13 58.730 0.400 . 1 . . . . 70 . . . 7102 1 825 . 1 1 76 76 VAL HA H 1 5.140 0.020 . 1 . . . . 70 . . . 7102 1 826 . 1 1 76 76 VAL CB C 13 35.110 0.400 . 1 . . . . 70 . . . 7102 1 827 . 1 1 76 76 VAL HB H 1 2.250 0.020 . 1 . . . . 70 . . . 7102 1 828 . 1 1 76 76 VAL HG11 H 1 0.970 0.020 . 2 . . . . 70 . . . 7102 1 829 . 1 1 76 76 VAL HG12 H 1 0.970 0.020 . 2 . . . . 70 . . . 7102 1 830 . 1 1 76 76 VAL HG13 H 1 0.970 0.020 . 2 . . . . 70 . . . 7102 1 831 . 1 1 76 76 VAL HG21 H 1 0.810 0.020 . 2 . . . . 70 . . . 7102 1 832 . 1 1 76 76 VAL HG22 H 1 0.810 0.020 . 2 . . . . 70 . . . 7102 1 833 . 1 1 76 76 VAL HG23 H 1 0.810 0.020 . 2 . . . . 70 . . . 7102 1 834 . 1 1 76 76 VAL CG1 C 13 22.230 0.400 . 1 . . . . 70 . . . 7102 1 835 . 1 1 76 76 VAL CG2 C 13 18.210 0.400 . 1 . . . . 70 . . . 7102 1 836 . 1 1 77 77 GLU N N 15 124.510 0.400 . 1 . . . . 71 . . . 7102 1 837 . 1 1 77 77 GLU H H 1 9.150 0.020 . 1 . . . . 71 . . . 7102 1 838 . 1 1 77 77 GLU CA C 13 56.930 0.400 . 1 . . . . 71 . . . 7102 1 839 . 1 1 77 77 GLU HA H 1 3.750 0.020 . 1 . . . . 71 . . . 7102 1 840 . 1 1 77 77 GLU CB C 13 29.980 0.400 . 1 . . . . 71 . . . 7102 1 841 . 1 1 77 77 GLU HB2 H 1 1.600 0.020 . 1 . . . . 71 . . . 7102 1 842 . 1 1 77 77 GLU HB3 H 1 1.600 0.020 . 1 . . . . 71 . . . 7102 1 843 . 1 1 77 77 GLU CG C 13 36.320 0.400 . 1 . . . . 71 . . . 7102 1 844 . 1 1 77 77 GLU HG2 H 1 2.050 0.020 . 2 . . . . 71 . . . 7102 1 845 . 1 1 77 77 GLU HG3 H 1 1.870 0.020 . 2 . . . . 71 . . . 7102 1 846 . 1 1 78 78 GLU N N 15 131.590 0.400 . 1 . . . . 72 . . . 7102 1 847 . 1 1 78 78 GLU H H 1 8.370 0.020 . 1 . . . . 72 . . . 7102 1 848 . 1 1 78 78 GLU CA C 13 58.800 0.400 . 1 . . . . 72 . . . 7102 1 849 . 1 1 78 78 GLU HA H 1 4.010 0.020 . 1 . . . . 72 . . . 7102 1 stop_ save_