data_17104 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17104 _Entry.Title ; YP_001336205.1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-08-05 _Entry.Accession_date 2010-08-05 _Entry.Last_release_date 2010-08-18 _Entry.Original_release_date 2010-08-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 Atia-tul Wahab . . . 17104 2 Pedro Serrano . . . 17104 3 Michael Geralt . . . 17104 4 Ian Wilson . . . 17104 5 Kurt Wuthrich . . . 17104 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'PSI, Protein Structure Initiative' 'Joint Center for Structural Genomics' . 17104 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DUF3315 . 17104 JCSG . 17104 'Klebsiella pneumoniae' . 17104 'Pfam PF11776' . 17104 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17104 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 299 17104 '15N chemical shifts' 87 17104 '1H chemical shifts' 575 17104 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 . . 2010-08-18 2010-08-05 original author . 17104 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L1S 'BMRB Entry Tracking System' 17104 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17104 _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 'NMR structure of the Klebsiella pneumoniae protein YP_001336205' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Atia-tul Wahab . . . 17104 1 2 Pedro Serrano . . . 17104 1 3 Michael Geralt . . . 17104 1 4 Kurt Wuthrich . . . 17104 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17104 _Assembly.ID 1 _Assembly.Name YP_001336205 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 YP_001336205.1 1 $YP_001336205.1 A . yes native no no . . . 17104 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_YP_001336205.1 _Entity.Sf_category entity _Entity.Sf_framecode YP_001336205.1 _Entity.Entry_ID 17104 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name YP_001336205.1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAAGIDQYALKEFTADFTQF HIGDTVPAMYLTPEYNIKQW QQRNLPAPDAGSHWTYMGGN YVLITDTEGKILKVYDGEIF YHR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 83 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9498.662 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 2L1S . Yp_001336205.1 . . . . . 100.00 83 100.00 100.00 2.75e-54 . . . . 17104 1 2 no DBJ BAH64351 . "hypothetical protein KP1_3780 [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" . . . . . 98.80 114 100.00 100.00 5.55e-54 . . . . 17104 1 3 no DBJ BAS34384 . "hypothetical protein KPYH43_c1524 [Klebsiella pneumoniae]" . . . . . 98.80 105 100.00 100.00 5.09e-54 . . . . 17104 1 4 no EMBL CCI75772 . "yohN [Klebsiella pneumoniae subsp. rhinoscleromatis SB3432]" . . . . . 98.80 105 100.00 100.00 5.09e-54 . . . . 17104 1 5 no EMBL CCM83848 . "FIG00731424: hypothetical protein [Klebsiella pneumoniae subsp. pneumoniae ST258-K26BO]" . . . . . 98.80 105 100.00 100.00 5.09e-54 . . . . 17104 1 6 no EMBL CCM88948 . "FIG00731424: hypothetical protein [Klebsiella pneumoniae subsp. pneumoniae ST258-K28BO]" . . . . . 98.80 105 100.00 100.00 5.09e-54 . . . . 17104 1 7 no EMBL CCM96984 . "FIG00731424: hypothetical protein [Klebsiella pneumoniae subsp. pneumoniae ST512-K30BO]" . . . . . 98.80 105 100.00 100.00 5.09e-54 . . . . 17104 1 8 no EMBL CCN30640 . "conserved hypothetical protein [Klebsiella pneumoniae subsp. pneumoniae Ecl8]" . . . . . 98.80 105 100.00 100.00 5.09e-54 . . . . 17104 1 9 no GB ABR77975 . "hypothetical protein KPN_02557 [Klebsiella pneumoniae subsp. pneumoniae MGH 78578]" . . . . . 98.80 105 100.00 100.00 5.09e-54 . . . . 17104 1 10 no GB ACI08127 . "conserved hypothetical protein [Klebsiella pneumoniae 342]" . . . . . 98.80 105 100.00 100.00 5.09e-54 . . . . 17104 1 11 no GB ADC57433 . "conserved hypothetical protein [Klebsiella variicola At-22]" . . . . . 98.80 105 100.00 100.00 5.09e-54 . . . . 17104 1 12 no GB AEJ99058 . "hypothetical protein KPN2242_15840 [Klebsiella pneumoniae KCTC 2242]" . . . . . 98.80 105 100.00 100.00 5.09e-54 . . . . 17104 1 13 no GB AEW62316 . "hypothetical protein KPHS_36180 [Klebsiella pneumoniae subsp. pneumoniae HS11286]" . . . . . 98.80 105 100.00 100.00 5.09e-54 . . . . 17104 1 14 no REF WP_002912749 . "MULTISPECIES: nickel/cobalt homeostasis protein RcnB [Enterobacteriaceae]" . . . . . 98.80 105 100.00 100.00 5.09e-54 . . . . 17104 1 15 no REF WP_004201590 . "MULTISPECIES: hypothetical protein [Enterobacteriaceae]" . . . . . 98.80 105 98.78 98.78 6.94e-53 . . . . 17104 1 16 no REF WP_016946916 . "nickel/cobalt homeostasis protein RcnB [Klebsiella pneumoniae]" . . . . . 98.80 105 98.78 100.00 1.15e-53 . . . . 17104 1 17 no REF WP_017899344 . "MULTISPECIES: nickel/cobalt homeostasis protein RcnB [Enterobacteriaceae]" . . . . . 98.80 105 97.56 98.78 1.70e-52 . . . . 17104 1 18 no REF WP_025713092 . "hypothetical protein [Klebsiella sp. 10982]" . . . . . 98.80 105 98.78 98.78 4.25e-53 . . . . 17104 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 . GLY . 17104 1 2 . ALA . 17104 1 3 . ALA . 17104 1 4 . GLY . 17104 1 5 . ILE . 17104 1 6 . ASP . 17104 1 7 . GLN . 17104 1 8 . TYR . 17104 1 9 . ALA . 17104 1 10 . LEU . 17104 1 11 . LYS . 17104 1 12 . GLU . 17104 1 13 . PHE . 17104 1 14 . THR . 17104 1 15 . ALA . 17104 1 16 . ASP . 17104 1 17 . PHE . 17104 1 18 . THR . 17104 1 19 . GLN . 17104 1 20 . PHE . 17104 1 21 . HIS . 17104 1 22 . ILE . 17104 1 23 . GLY . 17104 1 24 . ASP . 17104 1 25 . THR . 17104 1 26 . VAL . 17104 1 27 . PRO . 17104 1 28 . ALA . 17104 1 29 . MET . 17104 1 30 . TYR . 17104 1 31 . LEU . 17104 1 32 . THR . 17104 1 33 . PRO . 17104 1 34 . GLU . 17104 1 35 . TYR . 17104 1 36 . ASN . 17104 1 37 . ILE . 17104 1 38 . LYS . 17104 1 39 . GLN . 17104 1 40 . TRP . 17104 1 41 . GLN . 17104 1 42 . GLN . 17104 1 43 . ARG . 17104 1 44 . ASN . 17104 1 45 . LEU . 17104 1 46 . PRO . 17104 1 47 . ALA . 17104 1 48 . PRO . 17104 1 49 . ASP . 17104 1 50 . ALA . 17104 1 51 . GLY . 17104 1 52 . SER . 17104 1 53 . HIS . 17104 1 54 . TRP . 17104 1 55 . THR . 17104 1 56 . TYR . 17104 1 57 . MET . 17104 1 58 . GLY . 17104 1 59 . GLY . 17104 1 60 . ASN . 17104 1 61 . TYR . 17104 1 62 . VAL . 17104 1 63 . LEU . 17104 1 64 . ILE . 17104 1 65 . THR . 17104 1 66 . ASP . 17104 1 67 . THR . 17104 1 68 . GLU . 17104 1 69 . GLY . 17104 1 70 . LYS . 17104 1 71 . ILE . 17104 1 72 . LEU . 17104 1 73 . LYS . 17104 1 74 . VAL . 17104 1 75 . TYR . 17104 1 76 . ASP . 17104 1 77 . GLY . 17104 1 78 . GLU . 17104 1 79 . ILE . 17104 1 80 . PHE . 17104 1 81 . TYR . 17104 1 82 . HIS . 17104 1 83 . ARG . 17104 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 . GLY 1 1 17104 1 . ALA 2 2 17104 1 . ALA 3 3 17104 1 . GLY 4 4 17104 1 . ILE 5 5 17104 1 . ASP 6 6 17104 1 . GLN 7 7 17104 1 . TYR 8 8 17104 1 . ALA 9 9 17104 1 . LEU 10 10 17104 1 . LYS 11 11 17104 1 . GLU 12 12 17104 1 . PHE 13 13 17104 1 . THR 14 14 17104 1 . ALA 15 15 17104 1 . ASP 16 16 17104 1 . PHE 17 17 17104 1 . THR 18 18 17104 1 . GLN 19 19 17104 1 . PHE 20 20 17104 1 . HIS 21 21 17104 1 . ILE 22 22 17104 1 . GLY 23 23 17104 1 . ASP 24 24 17104 1 . THR 25 25 17104 1 . VAL 26 26 17104 1 . PRO 27 27 17104 1 . ALA 28 28 17104 1 . MET 29 29 17104 1 . TYR 30 30 17104 1 . LEU 31 31 17104 1 . THR 32 32 17104 1 . PRO 33 33 17104 1 . GLU 34 34 17104 1 . TYR 35 35 17104 1 . ASN 36 36 17104 1 . ILE 37 37 17104 1 . LYS 38 38 17104 1 . GLN 39 39 17104 1 . TRP 40 40 17104 1 . GLN 41 41 17104 1 . GLN 42 42 17104 1 . ARG 43 43 17104 1 . ASN 44 44 17104 1 . LEU 45 45 17104 1 . PRO 46 46 17104 1 . ALA 47 47 17104 1 . PRO 48 48 17104 1 . ASP 49 49 17104 1 . ALA 50 50 17104 1 . GLY 51 51 17104 1 . SER 52 52 17104 1 . HIS 53 53 17104 1 . TRP 54 54 17104 1 . THR 55 55 17104 1 . TYR 56 56 17104 1 . MET 57 57 17104 1 . GLY 58 58 17104 1 . GLY 59 59 17104 1 . ASN 60 60 17104 1 . TYR 61 61 17104 1 . VAL 62 62 17104 1 . LEU 63 63 17104 1 . ILE 64 64 17104 1 . THR 65 65 17104 1 . ASP 66 66 17104 1 . THR 67 67 17104 1 . GLU 68 68 17104 1 . GLY 69 69 17104 1 . LYS 70 70 17104 1 . ILE 71 71 17104 1 . LEU 72 72 17104 1 . LYS 73 73 17104 1 . VAL 74 74 17104 1 . TYR 75 75 17104 1 . ASP 76 76 17104 1 . GLY 77 77 17104 1 . GLU 78 78 17104 1 . ILE 79 79 17104 1 . PHE 80 80 17104 1 . TYR 81 81 17104 1 . HIS 82 82 17104 1 . ARG 83 83 17104 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 17104 _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 $YP_001336205.1 . 573 organism . 'Klebsiella pneumoniae' enterobacteria . . bacteria . Klebsiella pneumoniae . . . . . . . . . . . . . . . . . . . . . 17104 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 17104 _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 $YP_001336205.1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pSpeedET . . . . . . 17104 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17104 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '20 mM sodium phosphate buffer, 50 mM NaCl pH 6.0, 5% D2O, 0.03% of 3% NaN3' _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 YP_001336205.1 '[U-98% 13C; U-98% 15N]' . . 1 $YP_001336205.1 . . 1.4 . . mM . . . . 17104 1 2 'sodium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 17104 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17104 1 4 'sodium azide' 'natural abundance' . . . . . . 0.005 . . mM . . . . 17104 1 5 D2O '[U-99% 2H]' . . . . . . 5 . . % . . . . 17104 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17104 _Sample_condition_list.ID 1 _Sample_condition_list.Details '20 mM sodium phosphate buffer, 50 mM NaCl, pH 6.0, 5% D2O, 0.005 mM NaN3, 298 K' 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' 0.11 . M 17104 1 pH 6.0 . pH 17104 1 pressure 1 . atm 17104 1 temperature 298 . K 17104 1 stop_ save_ ############################ # Computer software used # ############################ save_UNIO _Software.Sf_category software _Software.Sf_framecode UNIO _Software.Entry_ID 17104 _Software.ID 1 _Software.Name UNIO _Software.Version 2.0.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Torsten Herrmann' 'Centre Europeen de RMN a Tres Hauts Champs, Universite de Lyon/FRE 3008 CNRS/ENS lyon, 5 rue de la Doua, 69100 Villeurbanne, France' torsten.hermann@ens-lyon.fr 17104 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17104 1 'peak picking' 17104 1 'structure calculation' 17104 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17104 _Software.ID 2 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' ; Institute of Biophysical Chemistry, Goethe-University Frankfurt am Main, Max-von-Laue-Str.9 60438 Frankfurt am Main Germany ; guentert@em.uni-frankfurt.de 17104 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Structure calculation' 17104 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17104 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . e 17104 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection' 17104 3 processing 17104 3 stop_ save_ save_MOLMOL _Software.Sf_category software _Software.Sf_framecode MOLMOL _Software.Entry_ID 17104 _Software.ID 4 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 17104 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'analysis and display of molecule' 17104 4 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 17104 _Software.ID 5 _Software.Name CARA _Software.Version 1.8.4_linux _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . e 17104 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17104 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17104 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17104 _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 spectrometer_1 Bruker Avance . 600 . . . 17104 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 17104 _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 15N-1H HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17104 1 2 '4D APSY-HACANH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17104 1 3 '5D APSY-HACACONH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17104 1 4 '5D APSY-CBCACONH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17104 1 5 '15N-resolved [1H,1H]-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17104 1 6 '13C(aliphatic)-resolved [1H,1H]-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17104 1 7 '13C(aromatic)-resolved [1H,1H]-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17104 1 stop_ 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 17104 _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 0.00 na indirect 0.251449530 . . . . . . . . . 17104 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17104 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17104 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17104 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 15N-1H HSQC' . . . 17104 1 2 '4D APSY-HACANH' . . . 17104 1 3 '5D APSY-HACACONH' . . . 17104 1 4 '5D APSY-CBCACONH' . . . 17104 1 5 '15N-resolved [1H,1H]-NOESY' . . . 17104 1 6 '13C(aliphatic)-resolved [1H,1H]-NOESY' . . . 17104 1 7 '13C(aromatic)-resolved [1H,1H]-NOESY' . . . 17104 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $UNIO . . 17104 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 GLY HA2 H 1 3.782 0.014 . 2 . . . . 1 G QA . 17104 1 2 . 1 1 1 1 GLY HA3 H 1 3.782 0.014 . 2 . . . . 1 G QA . 17104 1 3 . 1 1 1 1 GLY CA C 13 43.366 0.18 . 1 . . . . 1 G CA . 17104 1 4 . 1 1 2 2 ALA HA H 1 4.300 0.014 . 1 . . . . 2 A HA . 17104 1 5 . 1 1 2 2 ALA HB1 H 1 1.309 0.014 . 1 . . . . 2 A QB . 17104 1 6 . 1 1 2 2 ALA HB2 H 1 1.309 0.014 . 1 . . . . 2 A QB . 17104 1 7 . 1 1 2 2 ALA HB3 H 1 1.309 0.014 . 1 . . . . 2 A QB . 17104 1 8 . 1 1 2 2 ALA CA C 13 52.460 0.18 . 1 . . . . 2 A CA . 17104 1 9 . 1 1 2 2 ALA CB C 13 19.449 0.18 . 1 . . . . 2 A CB . 17104 1 10 . 1 1 3 3 ALA H H 1 8.413 0.014 . 1 . . . . 3 A H . 17104 1 11 . 1 1 3 3 ALA HA H 1 4.339 0.014 . 1 . . . . 3 A HA . 17104 1 12 . 1 1 3 3 ALA HB1 H 1 1.360 0.014 . 1 . . . . 3 A QB . 17104 1 13 . 1 1 3 3 ALA HB2 H 1 1.360 0.014 . 1 . . . . 3 A QB . 17104 1 14 . 1 1 3 3 ALA HB3 H 1 1.360 0.014 . 1 . . . . 3 A QB . 17104 1 15 . 1 1 3 3 ALA CA C 13 52.424 0.18 . 1 . . . . 3 A CA . 17104 1 16 . 1 1 3 3 ALA CB C 13 19.635 0.18 . 1 . . . . 3 A CB . 17104 1 17 . 1 1 3 3 ALA N N 15 123.639 0.12 . 1 . . . . 3 A N . 17104 1 18 . 1 1 4 4 GLY H H 1 8.405 0.014 . 1 . . . . 4 G H . 17104 1 19 . 1 1 4 4 GLY HA2 H 1 4.012 0.014 . 2 . . . . 4 G QA . 17104 1 20 . 1 1 4 4 GLY HA3 H 1 4.012 0.014 . 2 . . . . 4 G QA . 17104 1 21 . 1 1 4 4 GLY CA C 13 45.640 0.18 . 1 . . . . 4 G CA . 17104 1 22 . 1 1 4 4 GLY N N 15 108.502 0.12 . 1 . . . . 4 G N . 17104 1 23 . 1 1 5 5 ILE H H 1 8.048 0.014 . 1 . . . . 5 I H . 17104 1 24 . 1 1 5 5 ILE HA H 1 4.281 0.014 . 1 . . . . 5 I HA . 17104 1 25 . 1 1 5 5 ILE HB H 1 2.029 0.014 . 1 . . . . 5 I HB . 17104 1 26 . 1 1 5 5 ILE HD11 H 1 0.590 0.014 . 1 . . . . 5 I QD1 . 17104 1 27 . 1 1 5 5 ILE HD12 H 1 0.590 0.014 . 1 . . . . 5 I QD1 . 17104 1 28 . 1 1 5 5 ILE HD13 H 1 0.590 0.014 . 1 . . . . 5 I QD1 . 17104 1 29 . 1 1 5 5 ILE HG12 H 1 1.333 0.014 . 2 . . . . 5 I HG12 . 17104 1 30 . 1 1 5 5 ILE HG13 H 1 1.123 0.014 . 2 . . . . 5 I HG13 . 17104 1 31 . 1 1 5 5 ILE HG21 H 1 0.816 0.014 . 1 . . . . 5 I QG2 . 17104 1 32 . 1 1 5 5 ILE HG22 H 1 0.816 0.014 . 1 . . . . 5 I QG2 . 17104 1 33 . 1 1 5 5 ILE HG23 H 1 0.816 0.014 . 1 . . . . 5 I QG2 . 17104 1 34 . 1 1 5 5 ILE CA C 13 62.915 0.18 . 1 . . . . 5 I CA . 17104 1 35 . 1 1 5 5 ILE CB C 13 38.592 0.18 . 1 . . . . 5 I CB . 17104 1 36 . 1 1 5 5 ILE CD1 C 13 13.738 0.18 . 1 . . . . 5 I CD1 . 17104 1 37 . 1 1 5 5 ILE CG1 C 13 26.218 0.18 . 1 . . . . 5 I CG1 . 17104 1 38 . 1 1 5 5 ILE CG2 C 13 18.111 0.18 . 1 . . . . 5 I CG2 . 17104 1 39 . 1 1 5 5 ILE N N 15 114.402 0.12 . 1 . . . . 5 I N . 17104 1 40 . 1 1 6 6 ASP H H 1 8.285 0.014 . 1 . . . . 6 D H . 17104 1 41 . 1 1 6 6 ASP HA H 1 4.612 0.014 . 1 . . . . 6 D HA . 17104 1 42 . 1 1 6 6 ASP HB2 H 1 2.661 0.014 . 2 . . . . 6 D HB2 . 17104 1 43 . 1 1 6 6 ASP HB3 H 1 2.710 0.014 . 2 . . . . 6 D HB3 . 17104 1 44 . 1 1 6 6 ASP CA C 13 57.008 0.18 . 1 . . . . 6 D CA . 17104 1 45 . 1 1 6 6 ASP CB C 13 39.979 0.18 . 1 . . . . 6 D CB . 17104 1 46 . 1 1 6 6 ASP N N 15 121.512 0.12 . 1 . . . . 6 D N . 17104 1 47 . 1 1 7 7 GLN H H 1 8.136 0.014 . 1 . . . . 7 Q H . 17104 1 48 . 1 1 7 7 GLN HA H 1 4.093 0.014 . 1 . . . . 7 Q HA . 17104 1 49 . 1 1 7 7 GLN HB2 H 1 1.827 0.014 . 2 . . . . 7 Q HB2 . 17104 1 50 . 1 1 7 7 GLN HB3 H 1 1.609 0.014 . 2 . . . . 7 Q HB3 . 17104 1 51 . 1 1 7 7 GLN HE21 H 1 6.699 0.014 . 2 . . . . 7 Q HE21 . 17104 1 52 . 1 1 7 7 GLN HE22 H 1 7.190 0.014 . 2 . . . . 7 Q HE22 . 17104 1 53 . 1 1 7 7 GLN HG2 H 1 1.600 0.014 . 2 . . . . 7 Q HG2 . 17104 1 54 . 1 1 7 7 GLN HG3 H 1 1.149 0.014 . 2 . . . . 7 Q HG3 . 17104 1 55 . 1 1 7 7 GLN CA C 13 57.538 0.18 . 1 . . . . 7 Q CA . 17104 1 56 . 1 1 7 7 GLN CB C 13 28.200 0.18 . 1 . . . . 7 Q CB . 17104 1 57 . 1 1 7 7 GLN CG C 13 32.433 0.18 . 1 . . . . 7 Q CG . 17104 1 58 . 1 1 7 7 GLN N N 15 118.427 0.12 . 1 . . . . 7 Q N . 17104 1 59 . 1 1 7 7 GLN NE2 N 15 111.896 0.12 . 1 . . . . 7 Q NE2 . 17104 1 60 . 1 1 8 8 TYR H H 1 7.951 0.014 . 1 . . . . 8 Y H . 17104 1 61 . 1 1 8 8 TYR HA H 1 4.801 0.014 . 1 . . . . 8 Y HA . 17104 1 62 . 1 1 8 8 TYR HB2 H 1 3.141 0.014 . 2 . . . . 8 Y HB2 . 17104 1 63 . 1 1 8 8 TYR HB3 H 1 3.789 0.014 . 2 . . . . 8 Y HB3 . 17104 1 64 . 1 1 8 8 TYR HD1 H 1 7.143 0.014 . 3 . . . . 8 Y QD . 17104 1 65 . 1 1 8 8 TYR HD2 H 1 7.143 0.014 . 3 . . . . 8 Y QD . 17104 1 66 . 1 1 8 8 TYR HE1 H 1 6.622 0.014 . 3 . . . . 8 Y QE . 17104 1 67 . 1 1 8 8 TYR HE2 H 1 6.622 0.014 . 3 . . . . 8 Y QE . 17104 1 68 . 1 1 8 8 TYR CA C 13 57.364 0.18 . 1 . . . . 8 Y CA . 17104 1 69 . 1 1 8 8 TYR CB C 13 39.111 0.18 . 1 . . . . 8 Y CB . 17104 1 70 . 1 1 8 8 TYR CD1 C 13 132.893 0.18 . 3 . . . . 8 Y CD1 . 17104 1 71 . 1 1 8 8 TYR CD2 C 13 132.893 0.18 . 3 . . . . 8 Y CD2 . 17104 1 72 . 1 1 8 8 TYR CE1 C 13 118.370 0.18 . 3 . . . . 8 Y CE1 . 17104 1 73 . 1 1 8 8 TYR CE2 C 13 118.370 0.18 . 3 . . . . 8 Y CE2 . 17104 1 74 . 1 1 8 8 TYR N N 15 117.688 0.12 . 1 . . . . 8 Y N . 17104 1 75 . 1 1 9 9 ALA H H 1 7.566 0.014 . 1 . . . . 9 A H . 17104 1 76 . 1 1 9 9 ALA HA H 1 4.297 0.014 . 1 . . . . 9 A HA . 17104 1 77 . 1 1 9 9 ALA HB1 H 1 1.363 0.014 . 1 . . . . 9 A QB . 17104 1 78 . 1 1 9 9 ALA HB2 H 1 1.363 0.014 . 1 . . . . 9 A QB . 17104 1 79 . 1 1 9 9 ALA HB3 H 1 1.363 0.014 . 1 . . . . 9 A QB . 17104 1 80 . 1 1 9 9 ALA CA C 13 53.135 0.18 . 1 . . . . 9 A CA . 17104 1 81 . 1 1 9 9 ALA CB C 13 19.315 0.18 . 1 . . . . 9 A CB . 17104 1 82 . 1 1 9 9 ALA N N 15 123.667 0.12 . 1 . . . . 9 A N . 17104 1 83 . 1 1 10 10 LEU H H 1 8.083 0.014 . 1 . . . . 10 L H . 17104 1 84 . 1 1 10 10 LEU HA H 1 4.816 0.014 . 1 . . . . 10 L HA . 17104 1 85 . 1 1 10 10 LEU HB2 H 1 1.276 0.014 . 2 . . . . 10 L HB2 . 17104 1 86 . 1 1 10 10 LEU HB3 H 1 1.598 0.014 . 2 . . . . 10 L HB3 . 17104 1 87 . 1 1 10 10 LEU HD11 H 1 0.876 0.014 . 1 . . . . 10 L QD1 . 17104 1 88 . 1 1 10 10 LEU HD12 H 1 0.876 0.014 . 1 . . . . 10 L QD1 . 17104 1 89 . 1 1 10 10 LEU HD13 H 1 0.876 0.014 . 1 . . . . 10 L QD1 . 17104 1 90 . 1 1 10 10 LEU HD21 H 1 1.042 0.014 . 1 . . . . 10 L QD2 . 17104 1 91 . 1 1 10 10 LEU HD22 H 1 1.042 0.014 . 1 . . . . 10 L QD2 . 17104 1 92 . 1 1 10 10 LEU HD23 H 1 1.042 0.014 . 1 . . . . 10 L QD2 . 17104 1 93 . 1 1 10 10 LEU HG H 1 1.732 0.014 . 1 . . . . 10 L HG . 17104 1 94 . 1 1 10 10 LEU CA C 13 53.291 0.18 . 1 . . . . 10 L CA . 17104 1 95 . 1 1 10 10 LEU CB C 13 46.284 0.18 . 1 . . . . 10 L CB . 17104 1 96 . 1 1 10 10 LEU CD1 C 13 26.044 0.18 . 2 . . . . 10 L CD1 . 17104 1 97 . 1 1 10 10 LEU CD2 C 13 23.142 0.18 . 2 . . . . 10 L CD2 . 17104 1 98 . 1 1 10 10 LEU CG C 13 26.676 0.18 . 1 . . . . 10 L CG . 17104 1 99 . 1 1 10 10 LEU N N 15 122.507 0.12 . 1 . . . . 10 L N . 17104 1 100 . 1 1 11 11 LYS H H 1 8.860 0.014 . 1 . . . . 11 K H . 17104 1 101 . 1 1 11 11 LYS HA H 1 4.500 0.014 . 1 . . . . 11 K HA . 17104 1 102 . 1 1 11 11 LYS HB2 H 1 1.948 0.014 . 2 . . . . 11 K HB2 . 17104 1 103 . 1 1 11 11 LYS HB3 H 1 1.719 0.014 . 2 . . . . 11 K HB3 . 17104 1 104 . 1 1 11 11 LYS HD2 H 1 1.644 0.014 . 2 . . . . 11 K HD2 . 17104 1 105 . 1 1 11 11 LYS HD3 H 1 1.526 0.014 . 2 . . . . 11 K HD3 . 17104 1 106 . 1 1 11 11 LYS HE2 H 1 2.936 0.014 . 2 . . . . 11 K QE . 17104 1 107 . 1 1 11 11 LYS HE3 H 1 2.936 0.014 . 2 . . . . 11 K QE . 17104 1 108 . 1 1 11 11 LYS HG2 H 1 1.442 0.014 . 2 . . . . 11 K HG2 . 17104 1 109 . 1 1 11 11 LYS HG3 H 1 1.374 0.014 . 2 . . . . 11 K HG3 . 17104 1 110 . 1 1 11 11 LYS CA C 13 55.661 0.18 . 1 . . . . 11 K CA . 17104 1 111 . 1 1 11 11 LYS CB C 13 33.919 0.18 . 1 . . . . 11 K CB . 17104 1 112 . 1 1 11 11 LYS CD C 13 29.174 0.18 . 1 . . . . 11 K CD . 17104 1 113 . 1 1 11 11 LYS CE C 13 42.147 0.18 . 1 . . . . 11 K CE . 17104 1 114 . 1 1 11 11 LYS CG C 13 25.223 0.18 . 1 . . . . 11 K CG . 17104 1 115 . 1 1 11 11 LYS N N 15 116.894 0.12 . 1 . . . . 11 K N . 17104 1 116 . 1 1 12 12 GLU H H 1 7.505 0.014 . 1 . . . . 12 E H . 17104 1 117 . 1 1 12 12 GLU HA H 1 5.146 0.014 . 1 . . . . 12 E HA . 17104 1 118 . 1 1 12 12 GLU HB2 H 1 1.962 0.014 . 2 . . . . 12 E HB2 . 17104 1 119 . 1 1 12 12 GLU HB3 H 1 1.737 0.014 . 2 . . . . 12 E HB3 . 17104 1 120 . 1 1 12 12 GLU HG2 H 1 1.827 0.014 . 2 . . . . 12 E HG2 . 17104 1 121 . 1 1 12 12 GLU HG3 H 1 1.995 0.014 . 2 . . . . 12 E HG3 . 17104 1 122 . 1 1 12 12 GLU CA C 13 54.195 0.18 . 1 . . . . 12 E CA . 17104 1 123 . 1 1 12 12 GLU CB C 13 32.891 0.18 . 1 . . . . 12 E CB . 17104 1 124 . 1 1 12 12 GLU CG C 13 34.639 0.18 . 1 . . . . 12 E CG . 17104 1 125 . 1 1 12 12 GLU N N 15 115.335 0.12 . 1 . . . . 12 E N . 17104 1 126 . 1 1 13 13 PHE H H 1 8.374 0.014 . 1 . . . . 13 F H . 17104 1 127 . 1 1 13 13 PHE HA H 1 4.833 0.014 . 1 . . . . 13 F HA . 17104 1 128 . 1 1 13 13 PHE HB2 H 1 2.946 0.014 . 2 . . . . 13 F HB2 . 17104 1 129 . 1 1 13 13 PHE HB3 H 1 3.053 0.014 . 2 . . . . 13 F HB3 . 17104 1 130 . 1 1 13 13 PHE HD1 H 1 6.645 0.014 . 3 . . . . 13 F QD . 17104 1 131 . 1 1 13 13 PHE HD2 H 1 6.645 0.014 . 3 . . . . 13 F QD . 17104 1 132 . 1 1 13 13 PHE HE1 H 1 6.596 0.014 . 3 . . . . 13 F QE . 17104 1 133 . 1 1 13 13 PHE HE2 H 1 6.596 0.014 . 3 . . . . 13 F QE . 17104 1 134 . 1 1 13 13 PHE CA C 13 56.750 0.18 . 1 . . . . 13 F CA . 17104 1 135 . 1 1 13 13 PHE CB C 13 39.511 0.18 . 1 . . . . 13 F CB . 17104 1 136 . 1 1 13 13 PHE CD1 C 13 132.098 0.18 . 3 . . . . 13 F CD1 . 17104 1 137 . 1 1 13 13 PHE CD2 C 13 132.098 0.18 . 3 . . . . 13 F CD2 . 17104 1 138 . 1 1 13 13 PHE CE1 C 13 130.857 0.18 . 3 . . . . 13 F CE1 . 17104 1 139 . 1 1 13 13 PHE CE2 C 13 130.857 0.18 . 3 . . . . 13 F CE2 . 17104 1 140 . 1 1 13 13 PHE CZ C 13 130.561 0.18 . 1 . . . . 13 F CZ . 17104 1 141 . 1 1 13 13 PHE N N 15 116.356 0.12 . 1 . . . . 13 F N . 17104 1 142 . 1 1 14 14 THR H H 1 8.664 0.014 . 1 . . . . 14 T H . 17104 1 143 . 1 1 14 14 THR HA H 1 5.085 0.014 . 1 . . . . 14 T HA . 17104 1 144 . 1 1 14 14 THR HB H 1 3.740 0.014 . 1 . . . . 14 T HB . 17104 1 145 . 1 1 14 14 THR HG21 H 1 0.863 0.014 . 1 . . . . 14 T QG2 . 17104 1 146 . 1 1 14 14 THR HG22 H 1 0.863 0.014 . 1 . . . . 14 T QG2 . 17104 1 147 . 1 1 14 14 THR HG23 H 1 0.863 0.014 . 1 . . . . 14 T QG2 . 17104 1 148 . 1 1 14 14 THR CA C 13 60.890 0.18 . 1 . . . . 14 T CA . 17104 1 149 . 1 1 14 14 THR CB C 13 70.624 0.18 . 1 . . . . 14 T CB . 17104 1 150 . 1 1 14 14 THR CG2 C 13 21.165 0.18 . 1 . . . . 14 T CG2 . 17104 1 151 . 1 1 14 14 THR N N 15 116.189 0.12 . 1 . . . . 14 T N . 17104 1 152 . 1 1 15 15 ALA H H 1 8.881 0.014 . 1 . . . . 15 A H . 17104 1 153 . 1 1 15 15 ALA HA H 1 4.510 0.014 . 1 . . . . 15 A HA . 17104 1 154 . 1 1 15 15 ALA HB1 H 1 1.213 0.014 . 1 . . . . 15 A QB . 17104 1 155 . 1 1 15 15 ALA HB2 H 1 1.213 0.014 . 1 . . . . 15 A QB . 17104 1 156 . 1 1 15 15 ALA HB3 H 1 1.213 0.014 . 1 . . . . 15 A QB . 17104 1 157 . 1 1 15 15 ALA CA C 13 51.890 0.18 . 1 . . . . 15 A CA . 17104 1 158 . 1 1 15 15 ALA CB C 13 21.486 0.18 . 1 . . . . 15 A CB . 17104 1 159 . 1 1 15 15 ALA N N 15 126.925 0.12 . 1 . . . . 15 A N . 17104 1 160 . 1 1 16 16 ASP H H 1 9.232 0.014 . 1 . . . . 16 D H . 17104 1 161 . 1 1 16 16 ASP HA H 1 3.955 0.014 . 1 . . . . 16 D HA . 17104 1 162 . 1 1 16 16 ASP HB2 H 1 2.811 0.014 . 2 . . . . 16 D HB2 . 17104 1 163 . 1 1 16 16 ASP HB3 H 1 2.770 0.014 . 2 . . . . 16 D HB3 . 17104 1 164 . 1 1 16 16 ASP CA C 13 55.727 0.18 . 1 . . . . 16 D CA . 17104 1 165 . 1 1 16 16 ASP CB C 13 39.177 0.18 . 1 . . . . 16 D CB . 17104 1 166 . 1 1 16 16 ASP N N 15 123.296 0.12 . 1 . . . . 16 D N . 17104 1 167 . 1 1 17 17 PHE H H 1 8.412 0.014 . 1 . . . . 17 F H . 17104 1 168 . 1 1 17 17 PHE HA H 1 3.836 0.014 . 1 . . . . 17 F HA . 17104 1 169 . 1 1 17 17 PHE HB2 H 1 3.299 0.014 . 2 . . . . 17 F HB2 . 17104 1 170 . 1 1 17 17 PHE HB3 H 1 3.198 0.014 . 2 . . . . 17 F HB3 . 17104 1 171 . 1 1 17 17 PHE HD1 H 1 7.126 0.014 . 3 . . . . 17 F HD1 . 17104 1 172 . 1 1 17 17 PHE HD2 H 1 7.310 0.014 . 3 . . . . 17 F HD2 . 17104 1 173 . 1 1 17 17 PHE HZ H 1 7.247 0.014 . 1 . . . . 17 F HZ . 17104 1 174 . 1 1 17 17 PHE CA C 13 59.747 0.18 . 1 . . . . 17 F CA . 17104 1 175 . 1 1 17 17 PHE CB C 13 36.553 0.18 . 1 . . . . 17 F CB . 17104 1 176 . 1 1 17 17 PHE CD1 C 13 131.714 0.18 . 3 . . . . 17 F CD1 . 17104 1 177 . 1 1 17 17 PHE CD2 C 13 131.761 0.18 . 3 . . . . 17 F CD2 . 17104 1 178 . 1 1 17 17 PHE CZ C 13 129.497 0.18 . 1 . . . . 17 F CZ . 17104 1 179 . 1 1 17 17 PHE N N 15 110.216 0.12 . 1 . . . . 17 F N . 17104 1 180 . 1 1 18 18 THR H H 1 7.867 0.014 . 1 . . . . 18 T H . 17104 1 181 . 1 1 18 18 THR HA H 1 4.213 0.014 . 1 . . . . 18 T HA . 17104 1 182 . 1 1 18 18 THR HB H 1 3.881 0.014 . 1 . . . . 18 T HB . 17104 1 183 . 1 1 18 18 THR HG21 H 1 0.404 0.014 . 1 . . . . 18 T QG2 . 17104 1 184 . 1 1 18 18 THR HG22 H 1 0.404 0.014 . 1 . . . . 18 T QG2 . 17104 1 185 . 1 1 18 18 THR HG23 H 1 0.404 0.014 . 1 . . . . 18 T QG2 . 17104 1 186 . 1 1 18 18 THR CA C 13 61.853 0.18 . 1 . . . . 18 T CA . 17104 1 187 . 1 1 18 18 THR CB C 13 70.998 0.18 . 1 . . . . 18 T CB . 17104 1 188 . 1 1 18 18 THR CG2 C 13 20.715 0.18 . 1 . . . . 18 T CG2 . 17104 1 189 . 1 1 18 18 THR N N 15 117.575 0.12 . 1 . . . . 18 T N . 17104 1 190 . 1 1 19 19 GLN H H 1 8.115 0.014 . 1 . . . . 19 Q H . 17104 1 191 . 1 1 19 19 GLN HA H 1 4.376 0.014 . 1 . . . . 19 Q HA . 17104 1 192 . 1 1 19 19 GLN HB2 H 1 1.658 0.014 . 2 . . . . 19 Q HB2 . 17104 1 193 . 1 1 19 19 GLN HB3 H 1 1.588 0.014 . 2 . . . . 19 Q HB3 . 17104 1 194 . 1 1 19 19 GLN HE21 H 1 6.670 0.014 . 2 . . . . 19 Q HE21 . 17104 1 195 . 1 1 19 19 GLN HE22 H 1 7.510 0.014 . 2 . . . . 19 Q HE22 . 17104 1 196 . 1 1 19 19 GLN HG2 H 1 1.873 0.014 . 2 . . . . 19 Q HG2 . 17104 1 197 . 1 1 19 19 GLN HG3 H 1 1.892 0.014 . 2 . . . . 19 Q HG3 . 17104 1 198 . 1 1 19 19 GLN CA C 13 54.876 0.18 . 1 . . . . 19 Q CA . 17104 1 199 . 1 1 19 19 GLN CB C 13 29.878 0.18 . 1 . . . . 19 Q CB . 17104 1 200 . 1 1 19 19 GLN CG C 13 34.058 0.18 . 1 . . . . 19 Q CG . 17104 1 201 . 1 1 19 19 GLN N N 15 124.382 0.12 . 1 . . . . 19 Q N . 17104 1 202 . 1 1 19 19 GLN NE2 N 15 112.224 0.12 . 1 . . . . 19 Q NE2 . 17104 1 203 . 1 1 20 20 PHE H H 1 8.520 0.014 . 1 . . . . 20 F H . 17104 1 204 . 1 1 20 20 PHE HA H 1 4.352 0.014 . 1 . . . . 20 F HA . 17104 1 205 . 1 1 20 20 PHE HB2 H 1 2.158 0.014 . 2 . . . . 20 F HB2 . 17104 1 206 . 1 1 20 20 PHE HB3 H 1 0.965 0.014 . 2 . . . . 20 F HB3 . 17104 1 207 . 1 1 20 20 PHE HD1 H 1 6.539 0.014 . 3 . . . . 20 F QD . 17104 1 208 . 1 1 20 20 PHE HD2 H 1 6.539 0.014 . 3 . . . . 20 F QD . 17104 1 209 . 1 1 20 20 PHE HE1 H 1 7.273 0.014 . 3 . . . . 20 F QE . 17104 1 210 . 1 1 20 20 PHE HE2 H 1 7.273 0.014 . 3 . . . . 20 F QE . 17104 1 211 . 1 1 20 20 PHE HZ H 1 7.038 0.014 . 1 . . . . 20 F HZ . 17104 1 212 . 1 1 20 20 PHE CA C 13 57.384 0.18 . 1 . . . . 20 F CA . 17104 1 213 . 1 1 20 20 PHE CB C 13 43.007 0.18 . 1 . . . . 20 F CB . 17104 1 214 . 1 1 20 20 PHE CD1 C 13 132.167 0.18 . 3 . . . . 20 F CD1 . 17104 1 215 . 1 1 20 20 PHE CD2 C 13 132.167 0.18 . 3 . . . . 20 F CD2 . 17104 1 216 . 1 1 20 20 PHE CE1 C 13 131.176 0.18 . 3 . . . . 20 F CE1 . 17104 1 217 . 1 1 20 20 PHE CE2 C 13 131.176 0.18 . 3 . . . . 20 F CE2 . 17104 1 218 . 1 1 20 20 PHE CZ C 13 128.909 0.18 . 1 . . . . 20 F CZ . 17104 1 219 . 1 1 20 20 PHE N N 15 123.303 0.12 . 1 . . . . 20 F N . 17104 1 220 . 1 1 21 21 HIS H H 1 8.794 0.014 . 1 . . . . 21 H H . 17104 1 221 . 1 1 21 21 HIS HA H 1 5.054 0.014 . 1 . . . . 21 H HA . 17104 1 222 . 1 1 21 21 HIS HB2 H 1 3.436 0.014 . 2 . . . . 21 H HB2 . 17104 1 223 . 1 1 21 21 HIS HB3 H 1 2.775 0.014 . 2 . . . . 21 H HB3 . 17104 1 224 . 1 1 21 21 HIS HD2 H 1 7.286 0.014 . 1 . . . . 21 H HD2 . 17104 1 225 . 1 1 21 21 HIS HE1 H 1 8.300 0.014 . 1 . . . . 21 H HE1 . 17104 1 226 . 1 1 21 21 HIS CA C 13 53.372 0.18 . 1 . . . . 21 H CA . 17104 1 227 . 1 1 21 21 HIS CB C 13 31.369 0.18 . 1 . . . . 21 H CB . 17104 1 228 . 1 1 21 21 HIS CD2 C 13 120.140 0.18 . 1 . . . . 21 H CD2 . 17104 1 229 . 1 1 21 21 HIS CE1 C 13 135.714 0.18 . 1 . . . . 21 H CE1 . 17104 1 230 . 1 1 21 21 HIS N N 15 116.757 0.12 . 1 . . . . 21 H N . 17104 1 231 . 1 1 22 22 ILE H H 1 7.578 0.014 . 1 . . . . 22 I H . 17104 1 232 . 1 1 22 22 ILE HA H 1 3.391 0.014 . 1 . . . . 22 I HA . 17104 1 233 . 1 1 22 22 ILE HB H 1 1.929 0.014 . 1 . . . . 22 I HB . 17104 1 234 . 1 1 22 22 ILE HD11 H 1 0.786 0.014 . 1 . . . . 22 I QD1 . 17104 1 235 . 1 1 22 22 ILE HD12 H 1 0.786 0.014 . 1 . . . . 22 I QD1 . 17104 1 236 . 1 1 22 22 ILE HD13 H 1 0.786 0.014 . 1 . . . . 22 I QD1 . 17104 1 237 . 1 1 22 22 ILE HG12 H 1 1.540 0.014 . 1 . . . . 22 I QG1 . 17104 1 238 . 1 1 22 22 ILE HG13 H 1 1.540 0.014 . 1 . . . . 22 I QG1 . 17104 1 239 . 1 1 22 22 ILE HG21 H 1 0.879 0.014 . 1 . . . . 22 I QG2 . 17104 1 240 . 1 1 22 22 ILE HG22 H 1 0.879 0.014 . 1 . . . . 22 I QG2 . 17104 1 241 . 1 1 22 22 ILE HG23 H 1 0.879 0.014 . 1 . . . . 22 I QG2 . 17104 1 242 . 1 1 22 22 ILE CA C 13 63.155 0.18 . 1 . . . . 22 I CA . 17104 1 243 . 1 1 22 22 ILE CB C 13 35.958 0.18 . 1 . . . . 22 I CB . 17104 1 244 . 1 1 22 22 ILE CD1 C 13 10.924 0.18 . 1 . . . . 22 I CD1 . 17104 1 245 . 1 1 22 22 ILE CG1 C 13 27.605 0.18 . 1 . . . . 22 I CG1 . 17104 1 246 . 1 1 22 22 ILE CG2 C 13 17.680 0.18 . 1 . . . . 22 I CG2 . 17104 1 247 . 1 1 22 22 ILE N N 15 119.333 0.12 . 1 . . . . 22 I N . 17104 1 248 . 1 1 23 23 GLY H H 1 8.882 0.014 . 1 . . . . 23 G H . 17104 1 249 . 1 1 23 23 GLY HA2 H 1 4.477 0.014 . 2 . . . . 23 G HA2 . 17104 1 250 . 1 1 23 23 GLY HA3 H 1 3.478 0.014 . 2 . . . . 23 G HA3 . 17104 1 251 . 1 1 23 23 GLY CA C 13 45.267 0.18 . 1 . . . . 23 G CA . 17104 1 252 . 1 1 23 23 GLY N N 15 116.724 0.12 . 1 . . . . 23 G N . 17104 1 253 . 1 1 24 24 ASP H H 1 7.983 0.014 . 1 . . . . 24 D H . 17104 1 254 . 1 1 24 24 ASP HA H 1 4.808 0.014 . 1 . . . . 24 D HA . 17104 1 255 . 1 1 24 24 ASP HB2 H 1 3.113 0.014 . 2 . . . . 24 D HB2 . 17104 1 256 . 1 1 24 24 ASP HB3 H 1 3.054 0.014 . 2 . . . . 24 D HB3 . 17104 1 257 . 1 1 24 24 ASP CA C 13 54.572 0.18 . 1 . . . . 24 D CA . 17104 1 258 . 1 1 24 24 ASP CB C 13 42.137 0.18 . 1 . . . . 24 D CB . 17104 1 259 . 1 1 24 24 ASP N N 15 120.559 0.12 . 1 . . . . 24 D N . 17104 1 260 . 1 1 25 25 THR H H 1 8.322 0.014 . 1 . . . . 25 T H . 17104 1 261 . 1 1 25 25 THR HA H 1 4.921 0.014 . 1 . . . . 25 T HA . 17104 1 262 . 1 1 25 25 THR HB H 1 4.036 0.014 . 1 . . . . 25 T HB . 17104 1 263 . 1 1 25 25 THR HG21 H 1 1.110 0.014 . 1 . . . . 25 T QG2 . 17104 1 264 . 1 1 25 25 THR HG22 H 1 1.110 0.014 . 1 . . . . 25 T QG2 . 17104 1 265 . 1 1 25 25 THR HG23 H 1 1.110 0.014 . 1 . . . . 25 T QG2 . 17104 1 266 . 1 1 25 25 THR CA C 13 60.619 0.18 . 1 . . . . 25 T CA . 17104 1 267 . 1 1 25 25 THR CB C 13 70.374 0.18 . 1 . . . . 25 T CB . 17104 1 268 . 1 1 25 25 THR CG2 C 13 22.004 0.18 . 1 . . . . 25 T CG2 . 17104 1 269 . 1 1 25 25 THR N N 15 111.446 0.12 . 1 . . . . 25 T N . 17104 1 270 . 1 1 26 26 VAL H H 1 8.220 0.014 . 1 . . . . 26 V H . 17104 1 271 . 1 1 26 26 VAL HA H 1 4.411 0.014 . 1 . . . . 26 V HA . 17104 1 272 . 1 1 26 26 VAL HB H 1 1.916 0.014 . 1 . . . . 26 V HB . 17104 1 273 . 1 1 26 26 VAL HG11 H 1 0.847 0.014 . 1 . . . . 26 V QG1 . 17104 1 274 . 1 1 26 26 VAL HG12 H 1 0.847 0.014 . 1 . . . . 26 V QG1 . 17104 1 275 . 1 1 26 26 VAL HG13 H 1 0.847 0.014 . 1 . . . . 26 V QG1 . 17104 1 276 . 1 1 26 26 VAL HG21 H 1 0.528 0.014 . 1 . . . . 26 V QG2 . 17104 1 277 . 1 1 26 26 VAL HG22 H 1 0.528 0.014 . 1 . . . . 26 V QG2 . 17104 1 278 . 1 1 26 26 VAL HG23 H 1 0.528 0.014 . 1 . . . . 26 V QG2 . 17104 1 279 . 1 1 26 26 VAL CA C 13 59.601 0.18 . 1 . . . . 26 V CA . 17104 1 280 . 1 1 26 26 VAL CB C 13 30.807 0.18 . 1 . . . . 26 V CB . 17104 1 281 . 1 1 26 26 VAL CG1 C 13 18.606 0.18 . 2 . . . . 26 V CG1 . 17104 1 282 . 1 1 26 26 VAL CG2 C 13 22.580 0.18 . 2 . . . . 26 V CG2 . 17104 1 283 . 1 1 26 26 VAL N N 15 117.330 0.12 . 1 . . . . 26 V N . 17104 1 284 . 1 1 27 27 PRO HA H 1 4.440 0.014 . 1 . . . . 27 P HA . 17104 1 285 . 1 1 27 27 PRO HB2 H 1 2.574 0.014 . 2 . . . . 27 P HB2 . 17104 1 286 . 1 1 27 27 PRO HB3 H 1 1.919 0.014 . 2 . . . . 27 P HB3 . 17104 1 287 . 1 1 27 27 PRO HD2 H 1 3.984 0.014 . 2 . . . . 27 P HD2 . 17104 1 288 . 1 1 27 27 PRO HD3 H 1 3.495 0.014 . 2 . . . . 27 P HD3 . 17104 1 289 . 1 1 27 27 PRO HG2 H 1 2.292 0.014 . 2 . . . . 27 P HG2 . 17104 1 290 . 1 1 27 27 PRO HG3 H 1 2.407 0.014 . 2 . . . . 27 P HG3 . 17104 1 291 . 1 1 27 27 PRO CA C 13 63.142 0.18 . 1 . . . . 27 P CA . 17104 1 292 . 1 1 27 27 PRO CB C 13 32.842 0.18 . 1 . . . . 27 P CB . 17104 1 293 . 1 1 27 27 PRO CD C 13 50.887 0.18 . 1 . . . . 27 P CD . 17104 1 294 . 1 1 27 27 PRO CG C 13 28.126 0.18 . 1 . . . . 27 P CG . 17104 1 295 . 1 1 28 28 ALA H H 1 8.320 0.014 . 1 . . . . 28 A H . 17104 1 296 . 1 1 28 28 ALA HA H 1 3.895 0.014 . 1 . . . . 28 A HA . 17104 1 297 . 1 1 28 28 ALA HB1 H 1 1.376 0.014 . 1 . . . . 28 A QB . 17104 1 298 . 1 1 28 28 ALA HB2 H 1 1.376 0.014 . 1 . . . . 28 A QB . 17104 1 299 . 1 1 28 28 ALA HB3 H 1 1.376 0.014 . 1 . . . . 28 A QB . 17104 1 300 . 1 1 28 28 ALA CA C 13 55.273 0.18 . 1 . . . . 28 A CA . 17104 1 301 . 1 1 28 28 ALA CB C 13 18.469 0.18 . 1 . . . . 28 A CB . 17104 1 302 . 1 1 28 28 ALA N N 15 123.388 0.12 . 1 . . . . 28 A N . 17104 1 303 . 1 1 29 29 MET H H 1 8.497 0.014 . 1 . . . . 29 M H . 17104 1 304 . 1 1 29 29 MET HA H 1 4.004 0.014 . 1 . . . . 29 M HA . 17104 1 305 . 1 1 29 29 MET HB2 H 1 1.842 0.014 . 2 . . . . 29 M HB2 . 17104 1 306 . 1 1 29 29 MET HB3 H 1 1.559 0.014 . 2 . . . . 29 M HB3 . 17104 1 307 . 1 1 29 29 MET HG2 H 1 1.766 0.014 . 2 . . . . 29 M HG2 . 17104 1 308 . 1 1 29 29 MET HG3 H 1 1.349 0.014 . 2 . . . . 29 M HG3 . 17104 1 309 . 1 1 29 29 MET CA C 13 58.569 0.18 . 1 . . . . 29 M CA . 17104 1 310 . 1 1 29 29 MET CB C 13 32.108 0.18 . 1 . . . . 29 M CB . 17104 1 311 . 1 1 29 29 MET CE C 13 16.974 0.18 . 1 . . . . 29 M CE . 17104 1 312 . 1 1 29 29 MET CG C 13 30.622 0.18 . 1 . . . . 29 M CG . 17104 1 313 . 1 1 29 29 MET N N 15 116.349 0.12 . 1 . . . . 29 M N . 17104 1 314 . 1 1 30 30 TYR H H 1 7.621 0.014 . 1 . . . . 30 Y H . 17104 1 315 . 1 1 30 30 TYR HA H 1 3.879 0.014 . 1 . . . . 30 Y HA . 17104 1 316 . 1 1 30 30 TYR HB2 H 1 3.082 0.014 . 2 . . . . 30 Y HB2 . 17104 1 317 . 1 1 30 30 TYR HB3 H 1 2.413 0.014 . 2 . . . . 30 Y HB3 . 17104 1 318 . 1 1 30 30 TYR HD1 H 1 6.645 0.014 . 3 . . . . 30 Y QD . 17104 1 319 . 1 1 30 30 TYR HD2 H 1 6.645 0.014 . 3 . . . . 30 Y QD . 17104 1 320 . 1 1 30 30 TYR HE1 H 1 6.642 0.014 . 3 . . . . 30 Y QE . 17104 1 321 . 1 1 30 30 TYR HE2 H 1 6.642 0.014 . 3 . . . . 30 Y QE . 17104 1 322 . 1 1 30 30 TYR CA C 13 60.303 0.18 . 1 . . . . 30 Y CA . 17104 1 323 . 1 1 30 30 TYR CB C 13 37.331 0.18 . 1 . . . . 30 Y CB . 17104 1 324 . 1 1 30 30 TYR CD1 C 13 132.783 0.18 . 3 . . . . 30 Y CD1 . 17104 1 325 . 1 1 30 30 TYR CD2 C 13 132.783 0.18 . 3 . . . . 30 Y CD2 . 17104 1 326 . 1 1 30 30 TYR CE1 C 13 117.820 0.18 . 3 . . . . 30 Y CE1 . 17104 1 327 . 1 1 30 30 TYR CE2 C 13 117.820 0.18 . 3 . . . . 30 Y CE2 . 17104 1 328 . 1 1 30 30 TYR N N 15 115.469 0.12 . 1 . . . . 30 Y N . 17104 1 329 . 1 1 31 31 LEU H H 1 7.650 0.014 . 1 . . . . 31 L H . 17104 1 330 . 1 1 31 31 LEU HA H 1 4.305 0.014 . 1 . . . . 31 L HA . 17104 1 331 . 1 1 31 31 LEU HB2 H 1 1.719 0.014 . 2 . . . . 31 L QB . 17104 1 332 . 1 1 31 31 LEU HB3 H 1 1.719 0.014 . 2 . . . . 31 L QB . 17104 1 333 . 1 1 31 31 LEU HD11 H 1 0.752 0.014 . 1 . . . . 31 L QD1 . 17104 1 334 . 1 1 31 31 LEU HD12 H 1 0.752 0.014 . 1 . . . . 31 L QD1 . 17104 1 335 . 1 1 31 31 LEU HD13 H 1 0.752 0.014 . 1 . . . . 31 L QD1 . 17104 1 336 . 1 1 31 31 LEU HD21 H 1 0.657 0.014 . 1 . . . . 31 L QD2 . 17104 1 337 . 1 1 31 31 LEU HD22 H 1 0.657 0.014 . 1 . . . . 31 L QD2 . 17104 1 338 . 1 1 31 31 LEU HD23 H 1 0.657 0.014 . 1 . . . . 31 L QD2 . 17104 1 339 . 1 1 31 31 LEU HG H 1 1.513 0.014 . 1 . . . . 31 L HG . 17104 1 340 . 1 1 31 31 LEU CA C 13 55.271 0.18 . 1 . . . . 31 L CA . 17104 1 341 . 1 1 31 31 LEU CB C 13 42.400 0.18 . 1 . . . . 31 L CB . 17104 1 342 . 1 1 31 31 LEU CD1 C 13 25.283 0.18 . 2 . . . . 31 L CD1 . 17104 1 343 . 1 1 31 31 LEU CD2 C 13 23.805 0.18 . 2 . . . . 31 L CD2 . 17104 1 344 . 1 1 31 31 LEU CG C 13 27.592 0.18 . 1 . . . . 31 L CG . 17104 1 345 . 1 1 31 31 LEU N N 15 118.483 0.12 . 1 . . . . 31 L N . 17104 1 346 . 1 1 32 32 THR H H 1 7.309 0.014 . 1 . . . . 32 T H . 17104 1 347 . 1 1 32 32 THR HA H 1 4.607 0.014 . 1 . . . . 32 T HA . 17104 1 348 . 1 1 32 32 THR HG21 H 1 1.342 0.014 . 1 . . . . 32 T QG2 . 17104 1 349 . 1 1 32 32 THR HG22 H 1 1.342 0.014 . 1 . . . . 32 T QG2 . 17104 1 350 . 1 1 32 32 THR HG23 H 1 1.342 0.014 . 1 . . . . 32 T QG2 . 17104 1 351 . 1 1 32 32 THR CA C 13 60.533 0.18 . 1 . . . . 32 T CA . 17104 1 352 . 1 1 32 32 THR CG2 C 13 22.131 0.18 . 1 . . . . 32 T CG2 . 17104 1 353 . 1 1 32 32 THR N N 15 110.119 0.12 . 1 . . . . 32 T N . 17104 1 354 . 1 1 33 33 PRO HA H 1 4.309 0.014 . 1 . . . . 33 P HA . 17104 1 355 . 1 1 33 33 PRO HB2 H 1 2.351 0.014 . 2 . . . . 33 P HB2 . 17104 1 356 . 1 1 33 33 PRO HB3 H 1 1.879 0.014 . 2 . . . . 33 P HB3 . 17104 1 357 . 1 1 33 33 PRO HD2 H 1 3.858 0.014 . 2 . . . . 33 P QD . 17104 1 358 . 1 1 33 33 PRO HD3 H 1 3.858 0.014 . 2 . . . . 33 P QD . 17104 1 359 . 1 1 33 33 PRO HG2 H 1 1.973 0.014 . 2 . . . . 33 P HG2 . 17104 1 360 . 1 1 33 33 PRO HG3 H 1 2.107 0.014 . 2 . . . . 33 P HG3 . 17104 1 361 . 1 1 33 33 PRO CA C 13 65.450 0.18 . 1 . . . . 33 P CA . 17104 1 362 . 1 1 33 33 PRO CB C 13 31.954 0.18 . 1 . . . . 33 P CB . 17104 1 363 . 1 1 33 33 PRO CD C 13 51.167 0.18 . 1 . . . . 33 P CD . 17104 1 364 . 1 1 33 33 PRO CG C 13 27.868 0.18 . 1 . . . . 33 P CG . 17104 1 365 . 1 1 34 34 GLU H H 1 8.578 0.014 . 1 . . . . 34 E H . 17104 1 366 . 1 1 34 34 GLU HA H 1 3.890 0.014 . 1 . . . . 34 E HA . 17104 1 367 . 1 1 34 34 GLU HB2 H 1 1.602 0.014 . 2 . . . . 34 E HB2 . 17104 1 368 . 1 1 34 34 GLU HB3 H 1 1.822 0.014 . 2 . . . . 34 E HB3 . 17104 1 369 . 1 1 34 34 GLU HG2 H 1 1.893 0.014 . 2 . . . . 34 E HG2 . 17104 1 370 . 1 1 34 34 GLU HG3 H 1 1.997 0.014 . 2 . . . . 34 E HG3 . 17104 1 371 . 1 1 34 34 GLU CA C 13 59.254 0.18 . 1 . . . . 34 E CA . 17104 1 372 . 1 1 34 34 GLU CB C 13 29.073 0.18 . 1 . . . . 34 E CB . 17104 1 373 . 1 1 34 34 GLU CG C 13 36.530 0.18 . 1 . . . . 34 E CG . 17104 1 374 . 1 1 34 34 GLU N N 15 117.100 0.12 . 1 . . . . 34 E N . 17104 1 375 . 1 1 35 35 TYR H H 1 7.338 0.014 . 1 . . . . 35 Y H . 17104 1 376 . 1 1 35 35 TYR HA H 1 4.502 0.014 . 1 . . . . 35 Y HA . 17104 1 377 . 1 1 35 35 TYR HB2 H 1 2.741 0.014 . 2 . . . . 35 Y HB2 . 17104 1 378 . 1 1 35 35 TYR HB3 H 1 3.639 0.014 . 2 . . . . 35 Y HB3 . 17104 1 379 . 1 1 35 35 TYR HD1 H 1 7.338 0.014 . 3 . . . . 35 Y HD1 . 17104 1 380 . 1 1 35 35 TYR HE1 H 1 6.732 0.014 . 3 . . . . 35 Y QE . 17104 1 381 . 1 1 35 35 TYR HE2 H 1 6.732 0.014 . 3 . . . . 35 Y QE . 17104 1 382 . 1 1 35 35 TYR CA C 13 59.178 0.18 . 1 . . . . 35 Y CA . 17104 1 383 . 1 1 35 35 TYR CB C 13 39.564 0.18 . 1 . . . . 35 Y CB . 17104 1 384 . 1 1 35 35 TYR CD1 C 13 133.848 0.18 . 3 . . . . 35 Y CD1 . 17104 1 385 . 1 1 35 35 TYR CD2 C 13 133.848 0.18 . 3 . . . . 35 Y CD2 . 17104 1 386 . 1 1 35 35 TYR CE1 C 13 118.150 0.18 . 3 . . . . 35 Y CE1 . 17104 1 387 . 1 1 35 35 TYR CE2 C 13 118.150 0.18 . 3 . . . . 35 Y CE2 . 17104 1 388 . 1 1 35 35 TYR N N 15 115.872 0.12 . 1 . . . . 35 Y N . 17104 1 389 . 1 1 36 36 ASN H H 1 7.424 0.014 . 1 . . . . 36 N H . 17104 1 390 . 1 1 36 36 ASN HA H 1 4.820 0.014 . 1 . . . . 36 N HA . 17104 1 391 . 1 1 36 36 ASN HB2 H 1 3.022 0.014 . 2 . . . . 36 N HB2 . 17104 1 392 . 1 1 36 36 ASN HB3 H 1 2.525 0.014 . 2 . . . . 36 N HB3 . 17104 1 393 . 1 1 36 36 ASN HD21 H 1 6.262 0.014 . 2 . . . . 36 N HD21 . 17104 1 394 . 1 1 36 36 ASN HD22 H 1 7.143 0.014 . 2 . . . . 36 N HD22 . 17104 1 395 . 1 1 36 36 ASN CA C 13 53.568 0.18 . 1 . . . . 36 N CA . 17104 1 396 . 1 1 36 36 ASN CB C 13 38.945 0.18 . 1 . . . . 36 N CB . 17104 1 397 . 1 1 36 36 ASN N N 15 119.123 0.12 . 1 . . . . 36 N N . 17104 1 398 . 1 1 36 36 ASN ND2 N 15 108.140 0.12 . 1 . . . . 36 N ND2 . 17104 1 399 . 1 1 37 37 ILE H H 1 8.790 0.014 . 1 . . . . 37 I H . 17104 1 400 . 1 1 37 37 ILE HA H 1 4.191 0.014 . 1 . . . . 37 I HA . 17104 1 401 . 1 1 37 37 ILE HB H 1 1.997 0.014 . 1 . . . . 37 I HB . 17104 1 402 . 1 1 37 37 ILE HD11 H 1 0.800 0.014 . 1 . . . . 37 I QD1 . 17104 1 403 . 1 1 37 37 ILE HD12 H 1 0.800 0.014 . 1 . . . . 37 I QD1 . 17104 1 404 . 1 1 37 37 ILE HD13 H 1 0.800 0.014 . 1 . . . . 37 I QD1 . 17104 1 405 . 1 1 37 37 ILE HG12 H 1 1.357 0.014 . 2 . . . . 37 I HG12 . 17104 1 406 . 1 1 37 37 ILE HG13 H 1 1.512 0.014 . 2 . . . . 37 I HG13 . 17104 1 407 . 1 1 37 37 ILE HG21 H 1 0.550 0.014 . 1 . . . . 37 I QG2 . 17104 1 408 . 1 1 37 37 ILE HG22 H 1 0.550 0.014 . 1 . . . . 37 I QG2 . 17104 1 409 . 1 1 37 37 ILE HG23 H 1 0.550 0.014 . 1 . . . . 37 I QG2 . 17104 1 410 . 1 1 37 37 ILE CA C 13 59.124 0.18 . 1 . . . . 37 I CA . 17104 1 411 . 1 1 37 37 ILE CB C 13 36.115 0.18 . 1 . . . . 37 I CB . 17104 1 412 . 1 1 37 37 ILE CD1 C 13 11.780 0.18 . 1 . . . . 37 I CD1 . 17104 1 413 . 1 1 37 37 ILE CG1 C 13 26.549 0.18 . 1 . . . . 37 I CG1 . 17104 1 414 . 1 1 37 37 ILE CG2 C 13 16.360 0.18 . 1 . . . . 37 I CG2 . 17104 1 415 . 1 1 37 37 ILE N N 15 127.973 0.12 . 1 . . . . 37 I N . 17104 1 416 . 1 1 38 38 LYS H H 1 8.030 0.014 . 1 . . . . 38 K H . 17104 1 417 . 1 1 38 38 LYS HA H 1 4.343 0.014 . 1 . . . . 38 K HA . 17104 1 418 . 1 1 38 38 LYS HB2 H 1 1.809 0.014 . 2 . . . . 38 K QB . 17104 1 419 . 1 1 38 38 LYS HB3 H 1 1.809 0.014 . 2 . . . . 38 K QB . 17104 1 420 . 1 1 38 38 LYS HD2 H 1 1.664 0.014 . 2 . . . . 38 K QD . 17104 1 421 . 1 1 38 38 LYS HD3 H 1 1.664 0.014 . 2 . . . . 38 K QD . 17104 1 422 . 1 1 38 38 LYS HE2 H 1 2.940 0.014 . 2 . . . . 38 K QE . 17104 1 423 . 1 1 38 38 LYS HE3 H 1 2.940 0.014 . 2 . . . . 38 K QE . 17104 1 424 . 1 1 38 38 LYS HG2 H 1 1.477 0.014 . 2 . . . . 38 K HG2 . 17104 1 425 . 1 1 38 38 LYS HG3 H 1 1.381 0.014 . 2 . . . . 38 K HG3 . 17104 1 426 . 1 1 38 38 LYS CA C 13 58.677 0.18 . 1 . . . . 38 K CA . 17104 1 427 . 1 1 38 38 LYS CB C 13 32.894 0.18 . 1 . . . . 38 K CB . 17104 1 428 . 1 1 38 38 LYS CD C 13 29.193 0.18 . 1 . . . . 38 K CD . 17104 1 429 . 1 1 38 38 LYS CE C 13 42.177 0.18 . 1 . . . . 38 K CE . 17104 1 430 . 1 1 38 38 LYS CG C 13 25.545 0.18 . 1 . . . . 38 K CG . 17104 1 431 . 1 1 38 38 LYS N N 15 128.204 0.12 . 1 . . . . 38 K N . 17104 1 432 . 1 1 39 39 GLN H H 1 8.388 0.014 . 1 . . . . 39 Q H . 17104 1 433 . 1 1 39 39 GLN HA H 1 4.431 0.014 . 1 . . . . 39 Q HA . 17104 1 434 . 1 1 39 39 GLN HB2 H 1 1.935 0.014 . 2 . . . . 39 Q HB2 . 17104 1 435 . 1 1 39 39 GLN HB3 H 1 1.761 0.014 . 2 . . . . 39 Q HB3 . 17104 1 436 . 1 1 39 39 GLN HE21 H 1 7.366 0.014 . 2 . . . . 39 Q HE21 . 17104 1 437 . 1 1 39 39 GLN HE22 H 1 6.750 0.014 . 2 . . . . 39 Q HE22 . 17104 1 438 . 1 1 39 39 GLN HG2 H 1 2.182 0.014 . 2 . . . . 39 Q QG . 17104 1 439 . 1 1 39 39 GLN HG3 H 1 2.182 0.014 . 2 . . . . 39 Q QG . 17104 1 440 . 1 1 39 39 GLN CA C 13 54.109 0.18 . 1 . . . . 39 Q CA . 17104 1 441 . 1 1 39 39 GLN CB C 13 25.931 0.18 . 1 . . . . 39 Q CB . 17104 1 442 . 1 1 39 39 GLN CG C 13 33.654 0.18 . 1 . . . . 39 Q CG . 17104 1 443 . 1 1 39 39 GLN N N 15 119.818 0.12 . 1 . . . . 39 Q N . 17104 1 444 . 1 1 39 39 GLN NE2 N 15 111.879 0.12 . 1 . . . . 39 Q NE2 . 17104 1 445 . 1 1 40 40 TRP H H 1 6.942 0.014 . 1 . . . . 40 W H . 17104 1 446 . 1 1 40 40 TRP HA H 1 3.601 0.014 . 1 . . . . 40 W HA . 17104 1 447 . 1 1 40 40 TRP HB2 H 1 2.901 0.014 . 2 . . . . 40 W HB2 . 17104 1 448 . 1 1 40 40 TRP HB3 H 1 2.967 0.014 . 2 . . . . 40 W HB3 . 17104 1 449 . 1 1 40 40 TRP HD1 H 1 7.596 0.014 . 1 . . . . 40 W HD1 . 17104 1 450 . 1 1 40 40 TRP HE1 H 1 10.404 0.014 . 1 . . . . 40 W HE1 . 17104 1 451 . 1 1 40 40 TRP HE3 H 1 7.041 0.014 . 1 . . . . 40 W HE3 . 17104 1 452 . 1 1 40 40 TRP HH2 H 1 7.234 0.014 . 1 . . . . 40 W HH2 . 17104 1 453 . 1 1 40 40 TRP HZ2 H 1 7.511 0.014 . 1 . . . . 40 W HZ2 . 17104 1 454 . 1 1 40 40 TRP CA C 13 58.035 0.18 . 1 . . . . 40 W CA . 17104 1 455 . 1 1 40 40 TRP CB C 13 28.557 0.18 . 1 . . . . 40 W CB . 17104 1 456 . 1 1 40 40 TRP CD1 C 13 128.701 0.18 . 1 . . . . 40 W CD1 . 17104 1 457 . 1 1 40 40 TRP CE3 C 13 122.511 0.18 . 1 . . . . 40 W CE3 . 17104 1 458 . 1 1 40 40 TRP CH2 C 13 125.170 0.18 . 1 . . . . 40 W CH2 . 17104 1 459 . 1 1 40 40 TRP CZ2 C 13 114.481 0.18 . 1 . . . . 40 W CZ2 . 17104 1 460 . 1 1 40 40 TRP N N 15 119.874 0.12 . 1 . . . . 40 W N . 17104 1 461 . 1 1 40 40 TRP NE1 N 15 130.496 0.12 . 1 . . . . 40 W NE1 . 17104 1 462 . 1 1 41 41 GLN H H 1 7.864 0.014 . 1 . . . . 41 Q H . 17104 1 463 . 1 1 41 41 GLN HA H 1 3.569 0.014 . 1 . . . . 41 Q HA . 17104 1 464 . 1 1 41 41 GLN HB2 H 1 0.915 0.014 . 2 . . . . 41 Q HB2 . 17104 1 465 . 1 1 41 41 GLN HB3 H 1 1.312 0.014 . 2 . . . . 41 Q HB3 . 17104 1 466 . 1 1 41 41 GLN HE21 H 1 7.128 0.014 . 2 . . . . 41 Q HE21 . 17104 1 467 . 1 1 41 41 GLN HE22 H 1 6.563 0.014 . 2 . . . . 41 Q HE22 . 17104 1 468 . 1 1 41 41 GLN HG2 H 1 1.320 0.014 . 2 . . . . 41 Q HG2 . 17104 1 469 . 1 1 41 41 GLN HG3 H 1 1.840 0.014 . 2 . . . . 41 Q HG3 . 17104 1 470 . 1 1 41 41 GLN CA C 13 59.392 0.18 . 1 . . . . 41 Q CA . 17104 1 471 . 1 1 41 41 GLN CB C 13 26.993 0.18 . 1 . . . . 41 Q CB . 17104 1 472 . 1 1 41 41 GLN CG C 13 33.105 0.18 . 1 . . . . 41 Q CG . 17104 1 473 . 1 1 41 41 GLN N N 15 125.146 0.12 . 1 . . . . 41 Q N . 17104 1 474 . 1 1 41 41 GLN NE2 N 15 111.166 0.12 . 1 . . . . 41 Q NE2 . 17104 1 475 . 1 1 42 42 GLN H H 1 7.534 0.014 . 1 . . . . 42 Q H . 17104 1 476 . 1 1 42 42 GLN HA H 1 3.918 0.014 . 1 . . . . 42 Q HA . 17104 1 477 . 1 1 42 42 GLN HB2 H 1 1.970 0.014 . 2 . . . . 42 Q HB2 . 17104 1 478 . 1 1 42 42 GLN HB3 H 1 1.827 0.014 . 2 . . . . 42 Q HB3 . 17104 1 479 . 1 1 42 42 GLN HE21 H 1 6.647 0.014 . 2 . . . . 42 Q HE21 . 17104 1 480 . 1 1 42 42 GLN HE22 H 1 7.302 0.014 . 2 . . . . 42 Q HE22 . 17104 1 481 . 1 1 42 42 GLN HG2 H 1 2.206 0.014 . 2 . . . . 42 Q HG2 . 17104 1 482 . 1 1 42 42 GLN HG3 H 1 2.281 0.014 . 2 . . . . 42 Q HG3 . 17104 1 483 . 1 1 42 42 GLN CA C 13 57.328 0.18 . 1 . . . . 42 Q CA . 17104 1 484 . 1 1 42 42 GLN CB C 13 28.207 0.18 . 1 . . . . 42 Q CB . 17104 1 485 . 1 1 42 42 GLN CG C 13 34.282 0.18 . 1 . . . . 42 Q CG . 17104 1 486 . 1 1 42 42 GLN N N 15 118.060 0.12 . 1 . . . . 42 Q N . 17104 1 487 . 1 1 42 42 GLN NE2 N 15 111.191 0.12 . 1 . . . . 42 Q NE2 . 17104 1 488 . 1 1 43 43 ARG H H 1 6.793 0.014 . 1 . . . . 43 R H . 17104 1 489 . 1 1 43 43 ARG HA H 1 3.942 0.014 . 1 . . . . 43 R HA . 17104 1 490 . 1 1 43 43 ARG HB2 H 1 1.252 0.014 . 2 . . . . 43 R HB2 . 17104 1 491 . 1 1 43 43 ARG HB3 H 1 0.925 0.014 . 2 . . . . 43 R HB3 . 17104 1 492 . 1 1 43 43 ARG HD2 H 1 2.334 0.014 . 2 . . . . 43 R HD2 . 17104 1 493 . 1 1 43 43 ARG HD3 H 1 2.202 0.014 . 2 . . . . 43 R HD3 . 17104 1 494 . 1 1 43 43 ARG HG2 H 1 0.880 0.014 . 2 . . . . 43 R HG2 . 17104 1 495 . 1 1 43 43 ARG HG3 H 1 0.987 0.014 . 2 . . . . 43 R HG3 . 17104 1 496 . 1 1 43 43 ARG CA C 13 54.274 0.18 . 1 . . . . 43 R CA . 17104 1 497 . 1 1 43 43 ARG CB C 13 29.118 0.18 . 1 . . . . 43 R CB . 17104 1 498 . 1 1 43 43 ARG CD C 13 42.368 0.18 . 1 . . . . 43 R CD . 17104 1 499 . 1 1 43 43 ARG CG C 13 27.084 0.18 . 1 . . . . 43 R CG . 17104 1 500 . 1 1 43 43 ARG N N 15 116.035 0.12 . 1 . . . . 43 R N . 17104 1 501 . 1 1 44 44 ASN H H 1 7.220 0.014 . 1 . . . . 44 N H . 17104 1 502 . 1 1 44 44 ASN HA H 1 4.030 0.014 . 1 . . . . 44 N HA . 17104 1 503 . 1 1 44 44 ASN HB2 H 1 2.790 0.014 . 2 . . . . 44 N QB . 17104 1 504 . 1 1 44 44 ASN HB3 H 1 2.790 0.014 . 2 . . . . 44 N QB . 17104 1 505 . 1 1 44 44 ASN HD21 H 1 6.614 0.014 . 2 . . . . 44 N HD21 . 17104 1 506 . 1 1 44 44 ASN HD22 H 1 7.306 0.014 . 2 . . . . 44 N HD22 . 17104 1 507 . 1 1 44 44 ASN CA C 13 54.357 0.18 . 1 . . . . 44 N CA . 17104 1 508 . 1 1 44 44 ASN CB C 13 37.239 0.18 . 1 . . . . 44 N CB . 17104 1 509 . 1 1 44 44 ASN N N 15 107.226 0.12 . 1 . . . . 44 N N . 17104 1 510 . 1 1 44 44 ASN ND2 N 15 114.245 0.12 . 1 . . . . 44 N ND2 . 17104 1 511 . 1 1 45 45 LEU H H 1 6.533 0.014 . 1 . . . . 45 L H . 17104 1 512 . 1 1 45 45 LEU HA H 1 3.654 0.014 . 1 . . . . 45 L HA . 17104 1 513 . 1 1 45 45 LEU HB2 H 1 0.970 0.014 . 2 . . . . 45 L HB2 . 17104 1 514 . 1 1 45 45 LEU HB3 H 1 0.071 0.014 . 2 . . . . 45 L HB3 . 17104 1 515 . 1 1 45 45 LEU HD11 H 1 -0.563 0.014 . 1 . . . . 45 L QD1 . 17104 1 516 . 1 1 45 45 LEU HD12 H 1 -0.563 0.014 . 1 . . . . 45 L QD1 . 17104 1 517 . 1 1 45 45 LEU HD13 H 1 -0.563 0.014 . 1 . . . . 45 L QD1 . 17104 1 518 . 1 1 45 45 LEU HD21 H 1 -0.533 0.014 . 1 . . . . 45 L QD2 . 17104 1 519 . 1 1 45 45 LEU HD22 H 1 -0.533 0.014 . 1 . . . . 45 L QD2 . 17104 1 520 . 1 1 45 45 LEU HD23 H 1 -0.533 0.014 . 1 . . . . 45 L QD2 . 17104 1 521 . 1 1 45 45 LEU HG H 1 0.548 0.014 . 1 . . . . 45 L HG . 17104 1 522 . 1 1 45 45 LEU CA C 13 52.161 0.18 . 1 . . . . 45 L CA . 17104 1 523 . 1 1 45 45 LEU CB C 13 40.758 0.18 . 1 . . . . 45 L CB . 17104 1 524 . 1 1 45 45 LEU CD1 C 13 21.247 0.18 . 2 . . . . 45 L CD1 . 17104 1 525 . 1 1 45 45 LEU CD2 C 13 22.630 0.18 . 2 . . . . 45 L CD2 . 17104 1 526 . 1 1 45 45 LEU CG C 13 25.344 0.18 . 1 . . . . 45 L CG . 17104 1 527 . 1 1 45 45 LEU N N 15 116.783 0.12 . 1 . . . . 45 L N . 17104 1 528 . 1 1 46 46 PRO HA H 1 4.453 0.014 . 1 . . . . 46 P HA . 17104 1 529 . 1 1 46 46 PRO HB2 H 1 1.872 0.014 . 2 . . . . 46 P HB2 . 17104 1 530 . 1 1 46 46 PRO HB3 H 1 2.178 0.014 . 2 . . . . 46 P HB3 . 17104 1 531 . 1 1 46 46 PRO HD2 H 1 3.063 0.014 . 2 . . . . 46 P HD2 . 17104 1 532 . 1 1 46 46 PRO HD3 H 1 2.946 0.014 . 2 . . . . 46 P HD3 . 17104 1 533 . 1 1 46 46 PRO HG3 H 1 2.048 0.014 . 2 . . . . 46 P HG3 . 17104 1 534 . 1 1 46 46 PRO CA C 13 61.616 0.18 . 1 . . . . 46 P CA . 17104 1 535 . 1 1 46 46 PRO CB C 13 32.070 0.18 . 1 . . . . 46 P CB . 17104 1 536 . 1 1 46 46 PRO CD C 13 49.022 0.18 . 1 . . . . 46 P CD . 17104 1 537 . 1 1 46 46 PRO CG C 13 27.313 0.18 . 1 . . . . 46 P CG . 17104 1 538 . 1 1 47 47 ALA H H 1 7.963 0.014 . 1 . . . . 47 A H . 17104 1 539 . 1 1 47 47 ALA HA H 1 2.213 0.014 . 1 . . . . 47 A HA . 17104 1 540 . 1 1 47 47 ALA HB1 H 1 0.981 0.014 . 1 . . . . 47 A QB . 17104 1 541 . 1 1 47 47 ALA HB2 H 1 0.981 0.014 . 1 . . . . 47 A QB . 17104 1 542 . 1 1 47 47 ALA HB3 H 1 0.981 0.014 . 1 . . . . 47 A QB . 17104 1 543 . 1 1 47 47 ALA CA C 13 49.911 0.18 . 1 . . . . 47 A CA . 17104 1 544 . 1 1 47 47 ALA CB C 13 17.372 0.18 . 1 . . . . 47 A CB . 17104 1 545 . 1 1 47 47 ALA N N 15 121.897 0.12 . 1 . . . . 47 A N . 17104 1 546 . 1 1 48 48 PRO HA H 1 3.665 0.014 . 1 . . . . 48 P HA . 17104 1 547 . 1 1 48 48 PRO HB2 H 1 1.366 0.014 . 2 . . . . 48 P HB2 . 17104 1 548 . 1 1 48 48 PRO HB3 H 1 1.643 0.014 . 2 . . . . 48 P HB3 . 17104 1 549 . 1 1 48 48 PRO HD2 H 1 2.601 0.014 . 2 . . . . 48 P HD2 . 17104 1 550 . 1 1 48 48 PRO HD3 H 1 1.701 0.014 . 2 . . . . 48 P HD3 . 17104 1 551 . 1 1 48 48 PRO HG2 H 1 1.635 0.014 . 2 . . . . 48 P HG2 . 17104 1 552 . 1 1 48 48 PRO HG3 H 1 1.803 0.014 . 2 . . . . 48 P HG3 . 17104 1 553 . 1 1 48 48 PRO CA C 13 61.978 0.18 . 1 . . . . 48 P CA . 17104 1 554 . 1 1 48 48 PRO CB C 13 31.958 0.18 . 1 . . . . 48 P CB . 17104 1 555 . 1 1 48 48 PRO CD C 13 49.417 0.18 . 1 . . . . 48 P CD . 17104 1 556 . 1 1 48 48 PRO CG C 13 26.603 0.18 . 1 . . . . 48 P CG . 17104 1 557 . 1 1 49 49 ASP H H 1 6.081 0.014 . 1 . . . . 49 D H . 17104 1 558 . 1 1 49 49 ASP HA H 1 4.295 0.014 . 1 . . . . 49 D HA . 17104 1 559 . 1 1 49 49 ASP HB2 H 1 2.131 0.014 . 2 . . . . 49 D HB2 . 17104 1 560 . 1 1 49 49 ASP HB3 H 1 2.468 0.014 . 2 . . . . 49 D HB3 . 17104 1 561 . 1 1 49 49 ASP CA C 13 53.869 0.18 . 1 . . . . 49 D CA . 17104 1 562 . 1 1 49 49 ASP CB C 13 40.814 0.18 . 1 . . . . 49 D CB . 17104 1 563 . 1 1 49 49 ASP N N 15 121.015 0.12 . 1 . . . . 49 D N . 17104 1 564 . 1 1 50 50 ALA H H 1 8.705 0.014 . 1 . . . . 50 A H . 17104 1 565 . 1 1 50 50 ALA HA H 1 4.119 0.014 . 1 . . . . 50 A HA . 17104 1 566 . 1 1 50 50 ALA HB1 H 1 1.286 0.014 . 1 . . . . 50 A QB . 17104 1 567 . 1 1 50 50 ALA HB2 H 1 1.286 0.014 . 1 . . . . 50 A QB . 17104 1 568 . 1 1 50 50 ALA HB3 H 1 1.286 0.014 . 1 . . . . 50 A QB . 17104 1 569 . 1 1 50 50 ALA CA C 13 54.004 0.18 . 1 . . . . 50 A CA . 17104 1 570 . 1 1 50 50 ALA CB C 13 17.634 0.18 . 1 . . . . 50 A CB . 17104 1 571 . 1 1 50 50 ALA N N 15 125.925 0.12 . 1 . . . . 50 A N . 17104 1 572 . 1 1 51 51 GLY H H 1 8.964 0.014 . 1 . . . . 51 G H . 17104 1 573 . 1 1 51 51 GLY HA2 H 1 4.008 0.014 . 2 . . . . 51 G HA2 . 17104 1 574 . 1 1 51 51 GLY HA3 H 1 3.700 0.014 . 2 . . . . 51 G HA3 . 17104 1 575 . 1 1 51 51 GLY CA C 13 45.914 0.18 . 1 . . . . 51 G CA . 17104 1 576 . 1 1 51 51 GLY N N 15 110.695 0.12 . 1 . . . . 51 G N . 17104 1 577 . 1 1 52 52 SER H H 1 7.935 0.014 . 1 . . . . 52 S H . 17104 1 578 . 1 1 52 52 SER HA H 1 5.231 0.014 . 1 . . . . 52 S HA . 17104 1 579 . 1 1 52 52 SER HB2 H 1 3.295 0.014 . 2 . . . . 52 S HB2 . 17104 1 580 . 1 1 52 52 SER HB3 H 1 3.111 0.014 . 2 . . . . 52 S HB3 . 17104 1 581 . 1 1 52 52 SER CA C 13 57.734 0.18 . 1 . . . . 52 S CA . 17104 1 582 . 1 1 52 52 SER CB C 13 68.122 0.18 . 1 . . . . 52 S CB . 17104 1 583 . 1 1 52 52 SER N N 15 116.212 0.12 . 1 . . . . 52 S N . 17104 1 584 . 1 1 53 53 HIS H H 1 8.747 0.014 . 1 . . . . 53 H H . 17104 1 585 . 1 1 53 53 HIS HA H 1 4.423 0.014 . 1 . . . . 53 H HA . 17104 1 586 . 1 1 53 53 HIS HB2 H 1 3.387 0.014 . 2 . . . . 53 H HB2 . 17104 1 587 . 1 1 53 53 HIS HB3 H 1 3.261 0.014 . 2 . . . . 53 H HB3 . 17104 1 588 . 1 1 53 53 HIS HD2 H 1 7.164 0.014 . 1 . . . . 53 H HD2 . 17104 1 589 . 1 1 53 53 HIS HE1 H 1 9.251 0.014 . 1 . . . . 53 H HE1 . 17104 1 590 . 1 1 53 53 HIS CA C 13 55.439 0.18 . 1 . . . . 53 H CA . 17104 1 591 . 1 1 53 53 HIS CB C 13 30.566 0.18 . 1 . . . . 53 H CB . 17104 1 592 . 1 1 53 53 HIS CD2 C 13 121.389 0.18 . 1 . . . . 53 H CD2 . 17104 1 593 . 1 1 53 53 HIS N N 15 111.692 0.12 . 1 . . . . 53 H N . 17104 1 594 . 1 1 54 54 TRP H H 1 9.255 0.014 . 1 . . . . 54 W H . 17104 1 595 . 1 1 54 54 TRP HA H 1 4.892 0.014 . 1 . . . . 54 W HA . 17104 1 596 . 1 1 54 54 TRP HB2 H 1 3.232 0.014 . 2 . . . . 54 W HB2 . 17104 1 597 . 1 1 54 54 TRP HB3 H 1 3.074 0.014 . 2 . . . . 54 W HB3 . 17104 1 598 . 1 1 54 54 TRP HD1 H 1 6.829 0.014 . 1 . . . . 54 W HD1 . 17104 1 599 . 1 1 54 54 TRP HE1 H 1 9.432 0.014 . 1 . . . . 54 W HE1 . 17104 1 600 . 1 1 54 54 TRP HE3 H 1 7.419 0.014 . 1 . . . . 54 W HE3 . 17104 1 601 . 1 1 54 54 TRP HH2 H 1 6.944 0.014 . 1 . . . . 54 W HH2 . 17104 1 602 . 1 1 54 54 TRP HZ2 H 1 7.156 0.014 . 1 . . . . 54 W HZ2 . 17104 1 603 . 1 1 54 54 TRP HZ3 H 1 6.948 0.014 . 1 . . . . 54 W HZ3 . 17104 1 604 . 1 1 54 54 TRP CA C 13 57.571 0.18 . 1 . . . . 54 W CA . 17104 1 605 . 1 1 54 54 TRP CB C 13 31.602 0.18 . 1 . . . . 54 W CB . 17104 1 606 . 1 1 54 54 TRP CD1 C 13 127.023 0.18 . 1 . . . . 54 W CD1 . 17104 1 607 . 1 1 54 54 TRP CE3 C 13 120.758 0.18 . 1 . . . . 54 W CE3 . 17104 1 608 . 1 1 54 54 TRP CH2 C 13 123.466 0.18 . 1 . . . . 54 W CH2 . 17104 1 609 . 1 1 54 54 TRP CZ2 C 13 114.572 0.18 . 1 . . . . 54 W CZ2 . 17104 1 610 . 1 1 54 54 TRP CZ3 C 13 123.341 0.18 . 1 . . . . 54 W CZ3 . 17104 1 611 . 1 1 54 54 TRP N N 15 122.013 0.12 . 1 . . . . 54 W N . 17104 1 612 . 1 1 54 54 TRP NE1 N 15 125.965 0.12 . 1 . . . . 54 W NE1 . 17104 1 613 . 1 1 55 55 THR H H 1 9.229 0.014 . 1 . . . . 55 T H . 17104 1 614 . 1 1 55 55 THR HA H 1 5.505 0.014 . 1 . . . . 55 T HA . 17104 1 615 . 1 1 55 55 THR HB H 1 4.053 0.014 . 1 . . . . 55 T HB . 17104 1 616 . 1 1 55 55 THR HG21 H 1 1.153 0.014 . 1 . . . . 55 T QG2 . 17104 1 617 . 1 1 55 55 THR HG22 H 1 1.153 0.014 . 1 . . . . 55 T QG2 . 17104 1 618 . 1 1 55 55 THR HG23 H 1 1.153 0.014 . 1 . . . . 55 T QG2 . 17104 1 619 . 1 1 55 55 THR CA C 13 60.539 0.18 . 1 . . . . 55 T CA . 17104 1 620 . 1 1 55 55 THR CB C 13 72.953 0.18 . 1 . . . . 55 T CB . 17104 1 621 . 1 1 55 55 THR CG2 C 13 21.360 0.18 . 1 . . . . 55 T CG2 . 17104 1 622 . 1 1 55 55 THR N N 15 116.371 0.12 . 1 . . . . 55 T N . 17104 1 623 . 1 1 56 56 TYR H H 1 8.593 0.014 . 1 . . . . 56 Y H . 17104 1 624 . 1 1 56 56 TYR HA H 1 5.524 0.014 . 1 . . . . 56 Y HA . 17104 1 625 . 1 1 56 56 TYR HB2 H 1 3.090 0.014 . 2 . . . . 56 Y HB2 . 17104 1 626 . 1 1 56 56 TYR HB3 H 1 2.699 0.014 . 2 . . . . 56 Y HB3 . 17104 1 627 . 1 1 56 56 TYR HD1 H 1 6.505 0.014 . 3 . . . . 56 Y QD . 17104 1 628 . 1 1 56 56 TYR HD2 H 1 6.505 0.014 . 3 . . . . 56 Y QD . 17104 1 629 . 1 1 56 56 TYR HE1 H 1 6.287 0.014 . 3 . . . . 56 Y QE . 17104 1 630 . 1 1 56 56 TYR HE2 H 1 6.287 0.014 . 3 . . . . 56 Y QE . 17104 1 631 . 1 1 56 56 TYR CA C 13 55.494 0.18 . 1 . . . . 56 Y CA . 17104 1 632 . 1 1 56 56 TYR CB C 13 40.762 0.18 . 1 . . . . 56 Y CB . 17104 1 633 . 1 1 56 56 TYR CD1 C 13 133.671 0.18 . 3 . . . . 56 Y CD1 . 17104 1 634 . 1 1 56 56 TYR CD2 C 13 133.671 0.18 . 3 . . . . 56 Y CD2 . 17104 1 635 . 1 1 56 56 TYR CE1 C 13 117.406 0.18 . 3 . . . . 56 Y CE1 . 17104 1 636 . 1 1 56 56 TYR CE2 C 13 117.406 0.18 . 3 . . . . 56 Y CE2 . 17104 1 637 . 1 1 56 56 TYR N N 15 124.767 0.12 . 1 . . . . 56 Y N . 17104 1 638 . 1 1 57 57 MET H H 1 8.479 0.014 . 1 . . . . 57 M H . 17104 1 639 . 1 1 57 57 MET HA H 1 4.392 0.014 . 1 . . . . 57 M HA . 17104 1 640 . 1 1 57 57 MET HB2 H 1 1.356 0.014 . 2 . . . . 57 M HB2 . 17104 1 641 . 1 1 57 57 MET HB3 H 1 1.272 0.014 . 2 . . . . 57 M HB3 . 17104 1 642 . 1 1 57 57 MET HG2 H 1 1.673 0.014 . 2 . . . . 57 M HG2 . 17104 1 643 . 1 1 57 57 MET HG3 H 1 1.564 0.014 . 2 . . . . 57 M HG3 . 17104 1 644 . 1 1 57 57 MET CA C 13 54.816 0.18 . 1 . . . . 57 M CA . 17104 1 645 . 1 1 57 57 MET CB C 13 36.164 0.18 . 1 . . . . 57 M CB . 17104 1 646 . 1 1 57 57 MET CE C 13 15.199 0.18 . 1 . . . . 57 M CE . 17104 1 647 . 1 1 57 57 MET CG C 13 30.545 0.18 . 1 . . . . 57 M CG . 17104 1 648 . 1 1 57 57 MET N N 15 123.861 0.12 . 1 . . . . 57 M N . 17104 1 649 . 1 1 58 58 GLY H H 1 9.008 0.014 . 1 . . . . 58 G H . 17104 1 650 . 1 1 58 58 GLY HA2 H 1 3.878 0.014 . 2 . . . . 58 G HA2 . 17104 1 651 . 1 1 58 58 GLY HA3 H 1 3.777 0.014 . 2 . . . . 58 G HA3 . 17104 1 652 . 1 1 58 58 GLY CA C 13 47.274 0.18 . 1 . . . . 58 G CA . 17104 1 653 . 1 1 58 58 GLY N N 15 114.037 0.12 . 1 . . . . 58 G N . 17104 1 654 . 1 1 59 59 GLY H H 1 7.313 0.014 . 1 . . . . 59 G H . 17104 1 655 . 1 1 59 59 GLY HA2 H 1 4.010 0.014 . 2 . . . . 59 G HA2 . 17104 1 656 . 1 1 59 59 GLY HA3 H 1 3.230 0.014 . 2 . . . . 59 G HA3 . 17104 1 657 . 1 1 59 59 GLY CA C 13 44.672 0.18 . 1 . . . . 59 G CA . 17104 1 658 . 1 1 59 59 GLY N N 15 103.444 0.12 . 1 . . . . 59 G N . 17104 1 659 . 1 1 60 60 ASN H H 1 7.080 0.014 . 1 . . . . 60 N H . 17104 1 660 . 1 1 60 60 ASN HA H 1 4.802 0.014 . 1 . . . . 60 N HA . 17104 1 661 . 1 1 60 60 ASN HB2 H 1 2.013 0.014 . 2 . . . . 60 N HB2 . 17104 1 662 . 1 1 60 60 ASN HB3 H 1 1.648 0.014 . 2 . . . . 60 N HB3 . 17104 1 663 . 1 1 60 60 ASN HD21 H 1 5.590 0.014 . 2 . . . . 60 N HD21 . 17104 1 664 . 1 1 60 60 ASN HD22 H 1 6.846 0.014 . 2 . . . . 60 N HD22 . 17104 1 665 . 1 1 60 60 ASN CA C 13 51.109 0.18 . 1 . . . . 60 N CA . 17104 1 666 . 1 1 60 60 ASN CB C 13 41.640 0.18 . 1 . . . . 60 N CB . 17104 1 667 . 1 1 60 60 ASN N N 15 116.162 0.12 . 1 . . . . 60 N N . 17104 1 668 . 1 1 60 60 ASN ND2 N 15 112.676 0.12 . 1 . . . . 60 N ND2 . 17104 1 669 . 1 1 61 61 TYR H H 1 8.928 0.014 . 1 . . . . 61 Y H . 17104 1 670 . 1 1 61 61 TYR HA H 1 5.409 0.014 . 1 . . . . 61 Y HA . 17104 1 671 . 1 1 61 61 TYR HB2 H 1 2.968 0.014 . 2 . . . . 61 Y HB2 . 17104 1 672 . 1 1 61 61 TYR HB3 H 1 2.574 0.014 . 2 . . . . 61 Y HB3 . 17104 1 673 . 1 1 61 61 TYR HD1 H 1 6.880 0.014 . 3 . . . . 61 Y QD . 17104 1 674 . 1 1 61 61 TYR HD2 H 1 6.880 0.014 . 3 . . . . 61 Y QD . 17104 1 675 . 1 1 61 61 TYR HE1 H 1 6.627 0.014 . 3 . . . . 61 Y QE . 17104 1 676 . 1 1 61 61 TYR HE2 H 1 6.627 0.014 . 3 . . . . 61 Y QE . 17104 1 677 . 1 1 61 61 TYR CA C 13 58.060 0.18 . 1 . . . . 61 Y CA . 17104 1 678 . 1 1 61 61 TYR CB C 13 40.922 0.18 . 1 . . . . 61 Y CB . 17104 1 679 . 1 1 61 61 TYR CD1 C 13 133.445 0.18 . 3 . . . . 61 Y CD1 . 17104 1 680 . 1 1 61 61 TYR CD2 C 13 133.445 0.18 . 3 . . . . 61 Y CD2 . 17104 1 681 . 1 1 61 61 TYR CE1 C 13 118.506 0.18 . 3 . . . . 61 Y CE1 . 17104 1 682 . 1 1 61 61 TYR CE2 C 13 118.506 0.18 . 3 . . . . 61 Y CE2 . 17104 1 683 . 1 1 61 61 TYR N N 15 119.362 0.12 . 1 . . . . 61 Y N . 17104 1 684 . 1 1 62 62 VAL H H 1 9.043 0.014 . 1 . . . . 62 V H . 17104 1 685 . 1 1 62 62 VAL HA H 1 4.574 0.014 . 1 . . . . 62 V HA . 17104 1 686 . 1 1 62 62 VAL HB H 1 1.640 0.014 . 1 . . . . 62 V HB . 17104 1 687 . 1 1 62 62 VAL HG11 H 1 0.610 0.014 . 1 . . . . 62 V QG1 . 17104 1 688 . 1 1 62 62 VAL HG12 H 1 0.610 0.014 . 1 . . . . 62 V QG1 . 17104 1 689 . 1 1 62 62 VAL HG13 H 1 0.610 0.014 . 1 . . . . 62 V QG1 . 17104 1 690 . 1 1 62 62 VAL HG21 H 1 0.194 0.014 . 1 . . . . 62 V QG2 . 17104 1 691 . 1 1 62 62 VAL HG22 H 1 0.194 0.014 . 1 . . . . 62 V QG2 . 17104 1 692 . 1 1 62 62 VAL HG23 H 1 0.194 0.014 . 1 . . . . 62 V QG2 . 17104 1 693 . 1 1 62 62 VAL CA C 13 61.322 0.18 . 1 . . . . 62 V CA . 17104 1 694 . 1 1 62 62 VAL CB C 13 34.456 0.18 . 1 . . . . 62 V CB . 17104 1 695 . 1 1 62 62 VAL CG1 C 13 22.880 0.18 . 2 . . . . 62 V CG1 . 17104 1 696 . 1 1 62 62 VAL CG2 C 13 21.475 0.18 . 2 . . . . 62 V CG2 . 17104 1 697 . 1 1 62 62 VAL N N 15 125.272 0.12 . 1 . . . . 62 V N . 17104 1 698 . 1 1 63 63 LEU H H 1 8.798 0.014 . 1 . . . . 63 L H . 17104 1 699 . 1 1 63 63 LEU HA H 1 3.915 0.014 . 1 . . . . 63 L HA . 17104 1 700 . 1 1 63 63 LEU HB2 H 1 1.097 0.014 . 2 . . . . 63 L HB2 . 17104 1 701 . 1 1 63 63 LEU HB3 H 1 -0.811 0.014 . 2 . . . . 63 L HB3 . 17104 1 702 . 1 1 63 63 LEU HD11 H 1 -0.670 0.014 . 1 . . . . 63 L QD1 . 17104 1 703 . 1 1 63 63 LEU HD12 H 1 -0.670 0.014 . 1 . . . . 63 L QD1 . 17104 1 704 . 1 1 63 63 LEU HD13 H 1 -0.670 0.014 . 1 . . . . 63 L QD1 . 17104 1 705 . 1 1 63 63 LEU HD21 H 1 0.312 0.014 . 1 . . . . 63 L QD2 . 17104 1 706 . 1 1 63 63 LEU HD22 H 1 0.312 0.014 . 1 . . . . 63 L QD2 . 17104 1 707 . 1 1 63 63 LEU HD23 H 1 0.312 0.014 . 1 . . . . 63 L QD2 . 17104 1 708 . 1 1 63 63 LEU HG H 1 0.580 0.014 . 1 . . . . 63 L HG . 17104 1 709 . 1 1 63 63 LEU CA C 13 53.823 0.18 . 1 . . . . 63 L CA . 17104 1 710 . 1 1 63 63 LEU CB C 13 41.322 0.18 . 1 . . . . 63 L CB . 17104 1 711 . 1 1 63 63 LEU CD1 C 13 20.669 0.18 . 2 . . . . 63 L CD1 . 17104 1 712 . 1 1 63 63 LEU CD2 C 13 26.601 0.18 . 2 . . . . 63 L CD2 . 17104 1 713 . 1 1 63 63 LEU CG C 13 26.190 0.18 . 1 . . . . 63 L CG . 17104 1 714 . 1 1 63 63 LEU N N 15 134.426 0.12 . 1 . . . . 63 L N . 17104 1 715 . 1 1 64 64 ILE H H 1 8.276 0.014 . 1 . . . . 64 I H . 17104 1 716 . 1 1 64 64 ILE HA H 1 5.487 0.014 . 1 . . . . 64 I HA . 17104 1 717 . 1 1 64 64 ILE HB H 1 1.121 0.014 . 1 . . . . 64 I HB . 17104 1 718 . 1 1 64 64 ILE HD11 H 1 0.443 0.014 . 1 . . . . 64 I QD1 . 17104 1 719 . 1 1 64 64 ILE HD12 H 1 0.443 0.014 . 1 . . . . 64 I QD1 . 17104 1 720 . 1 1 64 64 ILE HD13 H 1 0.443 0.014 . 1 . . . . 64 I QD1 . 17104 1 721 . 1 1 64 64 ILE HG12 H 1 0.436 0.014 . 2 . . . . 64 I HG12 . 17104 1 722 . 1 1 64 64 ILE HG13 H 1 0.699 0.014 . 2 . . . . 64 I HG13 . 17104 1 723 . 1 1 64 64 ILE HG21 H 1 0.452 0.014 . 1 . . . . 64 I QG2 . 17104 1 724 . 1 1 64 64 ILE HG22 H 1 0.452 0.014 . 1 . . . . 64 I QG2 . 17104 1 725 . 1 1 64 64 ILE HG23 H 1 0.452 0.014 . 1 . . . . 64 I QG2 . 17104 1 726 . 1 1 64 64 ILE CA C 13 57.242 0.18 . 1 . . . . 64 I CA . 17104 1 727 . 1 1 64 64 ILE CB C 13 42.052 0.18 . 1 . . . . 64 I CB . 17104 1 728 . 1 1 64 64 ILE CD1 C 13 15.225 0.18 . 1 . . . . 64 I CD1 . 17104 1 729 . 1 1 64 64 ILE CG1 C 13 23.999 0.18 . 1 . . . . 64 I CG1 . 17104 1 730 . 1 1 64 64 ILE CG2 C 13 19.004 0.18 . 1 . . . . 64 I CG2 . 17104 1 731 . 1 1 64 64 ILE N N 15 120.740 0.12 . 1 . . . . 64 I N . 17104 1 732 . 1 1 65 65 THR H H 1 8.479 0.014 . 1 . . . . 65 T H . 17104 1 733 . 1 1 65 65 THR HA H 1 4.233 0.014 . 1 . . . . 65 T HA . 17104 1 734 . 1 1 65 65 THR HB H 1 4.596 0.014 . 1 . . . . 65 T HB . 17104 1 735 . 1 1 65 65 THR HG21 H 1 1.292 0.014 . 1 . . . . 65 T QG2 . 17104 1 736 . 1 1 65 65 THR HG22 H 1 1.292 0.014 . 1 . . . . 65 T QG2 . 17104 1 737 . 1 1 65 65 THR HG23 H 1 1.292 0.014 . 1 . . . . 65 T QG2 . 17104 1 738 . 1 1 65 65 THR CA C 13 61.300 0.18 . 1 . . . . 65 T CA . 17104 1 739 . 1 1 65 65 THR CB C 13 70.354 0.18 . 1 . . . . 65 T CB . 17104 1 740 . 1 1 65 65 THR CG2 C 13 23.641 0.18 . 1 . . . . 65 T CG2 . 17104 1 741 . 1 1 65 65 THR N N 15 111.571 0.12 . 1 . . . . 65 T N . 17104 1 742 . 1 1 66 66 ASP H H 1 8.647 0.014 . 1 . . . . 66 D H . 17104 1 743 . 1 1 66 66 ASP HA H 1 4.134 0.014 . 1 . . . . 66 D HA . 17104 1 744 . 1 1 66 66 ASP HB2 H 1 2.603 0.014 . 2 . . . . 66 D HB2 . 17104 1 745 . 1 1 66 66 ASP HB3 H 1 2.475 0.014 . 2 . . . . 66 D HB3 . 17104 1 746 . 1 1 66 66 ASP CA C 13 57.358 0.18 . 1 . . . . 66 D CA . 17104 1 747 . 1 1 66 66 ASP CB C 13 40.615 0.18 . 1 . . . . 66 D CB . 17104 1 748 . 1 1 66 66 ASP N N 15 121.979 0.12 . 1 . . . . 66 D N . 17104 1 749 . 1 1 67 67 THR H H 1 8.075 0.014 . 1 . . . . 67 T H . 17104 1 750 . 1 1 67 67 THR HA H 1 4.111 0.014 . 1 . . . . 67 T HA . 17104 1 751 . 1 1 67 67 THR HB H 1 4.163 0.014 . 1 . . . . 67 T HB . 17104 1 752 . 1 1 67 67 THR HG21 H 1 1.168 0.014 . 1 . . . . 67 T QG2 . 17104 1 753 . 1 1 67 67 THR HG22 H 1 1.168 0.014 . 1 . . . . 67 T QG2 . 17104 1 754 . 1 1 67 67 THR HG23 H 1 1.168 0.014 . 1 . . . . 67 T QG2 . 17104 1 755 . 1 1 67 67 THR CA C 13 63.911 0.18 . 1 . . . . 67 T CA . 17104 1 756 . 1 1 67 67 THR CB C 13 68.516 0.18 . 1 . . . . 67 T CB . 17104 1 757 . 1 1 67 67 THR CG2 C 13 22.482 0.18 . 1 . . . . 67 T CG2 . 17104 1 758 . 1 1 67 67 THR N N 15 108.403 0.12 . 1 . . . . 67 T N . 17104 1 759 . 1 1 68 68 GLU H H 1 7.246 0.014 . 1 . . . . 68 E H . 17104 1 760 . 1 1 68 68 GLU HA H 1 4.342 0.014 . 1 . . . . 68 E HA . 17104 1 761 . 1 1 68 68 GLU HB2 H 1 1.794 0.014 . 2 . . . . 68 E HB2 . 17104 1 762 . 1 1 68 68 GLU HB3 H 1 1.973 0.014 . 2 . . . . 68 E HB3 . 17104 1 763 . 1 1 68 68 GLU HG2 H 1 2.159 0.014 . 2 . . . . 68 E QG . 17104 1 764 . 1 1 68 68 GLU HG3 H 1 2.159 0.014 . 2 . . . . 68 E QG . 17104 1 765 . 1 1 68 68 GLU CA C 13 56.373 0.18 . 1 . . . . 68 E CA . 17104 1 766 . 1 1 68 68 GLU CB C 13 31.648 0.18 . 1 . . . . 68 E CB . 17104 1 767 . 1 1 68 68 GLU CG C 13 36.566 0.18 . 1 . . . . 68 E CG . 17104 1 768 . 1 1 68 68 GLU N N 15 115.878 0.12 . 1 . . . . 68 E N . 17104 1 769 . 1 1 69 69 GLY H H 1 7.854 0.014 . 1 . . . . 69 G H . 17104 1 770 . 1 1 69 69 GLY HA2 H 1 3.769 0.014 . 2 . . . . 69 G HA2 . 17104 1 771 . 1 1 69 69 GLY HA3 H 1 3.849 0.014 . 2 . . . . 69 G HA3 . 17104 1 772 . 1 1 69 69 GLY CA C 13 47.611 0.18 . 1 . . . . 69 G CA . 17104 1 773 . 1 1 69 69 GLY N N 15 109.720 0.12 . 1 . . . . 69 G N . 17104 1 774 . 1 1 70 70 LYS H H 1 7.907 0.014 . 1 . . . . 70 K H . 17104 1 775 . 1 1 70 70 LYS HA H 1 4.415 0.014 . 1 . . . . 70 K HA . 17104 1 776 . 1 1 70 70 LYS HB2 H 1 1.617 0.014 . 2 . . . . 70 K HB2 . 17104 1 777 . 1 1 70 70 LYS HB3 H 1 1.404 0.014 . 2 . . . . 70 K HB3 . 17104 1 778 . 1 1 70 70 LYS HD2 H 1 1.526 0.014 . 2 . . . . 70 K QD . 17104 1 779 . 1 1 70 70 LYS HD3 H 1 1.526 0.014 . 2 . . . . 70 K QD . 17104 1 780 . 1 1 70 70 LYS HE2 H 1 2.799 0.014 . 2 . . . . 70 K HE2 . 17104 1 781 . 1 1 70 70 LYS HE3 H 1 2.866 0.014 . 2 . . . . 70 K HE3 . 17104 1 782 . 1 1 70 70 LYS HG2 H 1 1.148 0.014 . 2 . . . . 70 K HG2 . 17104 1 783 . 1 1 70 70 LYS HG3 H 1 1.052 0.014 . 2 . . . . 70 K HG3 . 17104 1 784 . 1 1 70 70 LYS CA C 13 56.157 0.18 . 1 . . . . 70 K CA . 17104 1 785 . 1 1 70 70 LYS CB C 13 33.423 0.18 . 1 . . . . 70 K CB . 17104 1 786 . 1 1 70 70 LYS CD C 13 29.546 0.18 . 1 . . . . 70 K CD . 17104 1 787 . 1 1 70 70 LYS CE C 13 41.955 0.18 . 1 . . . . 70 K CE . 17104 1 788 . 1 1 70 70 LYS CG C 13 25.223 0.18 . 1 . . . . 70 K CG . 17104 1 789 . 1 1 70 70 LYS N N 15 119.561 0.12 . 1 . . . . 70 K N . 17104 1 790 . 1 1 71 71 ILE H H 1 8.870 0.014 . 1 . . . . 71 I H . 17104 1 791 . 1 1 71 71 ILE HA H 1 3.862 0.014 . 1 . . . . 71 I HA . 17104 1 792 . 1 1 71 71 ILE HB H 1 1.789 0.014 . 1 . . . . 71 I HB . 17104 1 793 . 1 1 71 71 ILE HD11 H 1 0.651 0.014 . 1 . . . . 71 I QD1 . 17104 1 794 . 1 1 71 71 ILE HD12 H 1 0.651 0.014 . 1 . . . . 71 I QD1 . 17104 1 795 . 1 1 71 71 ILE HD13 H 1 0.651 0.014 . 1 . . . . 71 I QD1 . 17104 1 796 . 1 1 71 71 ILE HG12 H 1 1.755 0.014 . 2 . . . . 71 I HG12 . 17104 1 797 . 1 1 71 71 ILE HG13 H 1 0.422 0.014 . 2 . . . . 71 I HG13 . 17104 1 798 . 1 1 71 71 ILE HG21 H 1 0.620 0.014 . 1 . . . . 71 I QG2 . 17104 1 799 . 1 1 71 71 ILE HG22 H 1 0.620 0.014 . 1 . . . . 71 I QG2 . 17104 1 800 . 1 1 71 71 ILE HG23 H 1 0.620 0.014 . 1 . . . . 71 I QG2 . 17104 1 801 . 1 1 71 71 ILE CA C 13 62.932 0.18 . 1 . . . . 71 I CA . 17104 1 802 . 1 1 71 71 ILE CB C 13 38.863 0.18 . 1 . . . . 71 I CB . 17104 1 803 . 1 1 71 71 ILE CD1 C 13 14.516 0.18 . 1 . . . . 71 I CD1 . 17104 1 804 . 1 1 71 71 ILE CG1 C 13 28.148 0.18 . 1 . . . . 71 I CG1 . 17104 1 805 . 1 1 71 71 ILE CG2 C 13 18.398 0.18 . 1 . . . . 71 I CG2 . 17104 1 806 . 1 1 71 71 ILE N N 15 123.587 0.12 . 1 . . . . 71 I N . 17104 1 807 . 1 1 72 72 LEU H H 1 9.456 0.014 . 1 . . . . 72 L H . 17104 1 808 . 1 1 72 72 LEU HA H 1 4.341 0.014 . 1 . . . . 72 L HA . 17104 1 809 . 1 1 72 72 LEU HB2 H 1 1.312 0.014 . 2 . . . . 72 L QB . 17104 1 810 . 1 1 72 72 LEU HB3 H 1 1.312 0.014 . 2 . . . . 72 L QB . 17104 1 811 . 1 1 72 72 LEU HD11 H 1 0.572 0.014 . 1 . . . . 72 L QD1 . 17104 1 812 . 1 1 72 72 LEU HD12 H 1 0.572 0.014 . 1 . . . . 72 L QD1 . 17104 1 813 . 1 1 72 72 LEU HD13 H 1 0.572 0.014 . 1 . . . . 72 L QD1 . 17104 1 814 . 1 1 72 72 LEU HD21 H 1 0.579 0.014 . 1 . . . . 72 L QD2 . 17104 1 815 . 1 1 72 72 LEU HD22 H 1 0.579 0.014 . 1 . . . . 72 L QD2 . 17104 1 816 . 1 1 72 72 LEU HD23 H 1 0.579 0.014 . 1 . . . . 72 L QD2 . 17104 1 817 . 1 1 72 72 LEU HG H 1 1.542 0.014 . 1 . . . . 72 L HG . 17104 1 818 . 1 1 72 72 LEU CA C 13 55.886 0.18 . 1 . . . . 72 L CA . 17104 1 819 . 1 1 72 72 LEU CB C 13 44.254 0.18 . 1 . . . . 72 L CB . 17104 1 820 . 1 1 72 72 LEU CD1 C 13 25.200 0.18 . 2 . . . . 72 L CD1 . 17104 1 821 . 1 1 72 72 LEU CD2 C 13 21.746 0.18 . 2 . . . . 72 L CD2 . 17104 1 822 . 1 1 72 72 LEU CG C 13 26.414 0.18 . 1 . . . . 72 L CG . 17104 1 823 . 1 1 72 72 LEU N N 15 129.297 0.12 . 1 . . . . 72 L N . 17104 1 824 . 1 1 73 73 LYS H H 1 7.146 0.014 . 1 . . . . 73 K H . 17104 1 825 . 1 1 73 73 LYS HA H 1 4.407 0.014 . 1 . . . . 73 K HA . 17104 1 826 . 1 1 73 73 LYS HB2 H 1 1.552 0.014 . 2 . . . . 73 K HB2 . 17104 1 827 . 1 1 73 73 LYS HB3 H 1 1.834 0.014 . 2 . . . . 73 K HB3 . 17104 1 828 . 1 1 73 73 LYS HD2 H 1 1.749 0.014 . 2 . . . . 73 K HD2 . 17104 1 829 . 1 1 73 73 LYS HD3 H 1 1.528 0.014 . 2 . . . . 73 K HD3 . 17104 1 830 . 1 1 73 73 LYS HE2 H 1 2.783 0.014 . 2 . . . . 73 K HE2 . 17104 1 831 . 1 1 73 73 LYS HE3 H 1 2.922 0.014 . 2 . . . . 73 K HE3 . 17104 1 832 . 1 1 73 73 LYS HG2 H 1 1.367 0.014 . 2 . . . . 73 K HG2 . 17104 1 833 . 1 1 73 73 LYS HG3 H 1 1.143 0.014 . 2 . . . . 73 K HG3 . 17104 1 834 . 1 1 73 73 LYS CA C 13 55.770 0.18 . 1 . . . . 73 K CA . 17104 1 835 . 1 1 73 73 LYS CB C 13 38.090 0.18 . 1 . . . . 73 K CB . 17104 1 836 . 1 1 73 73 LYS CD C 13 29.749 0.18 . 1 . . . . 73 K CD . 17104 1 837 . 1 1 73 73 LYS CE C 13 42.060 0.18 . 1 . . . . 73 K CE . 17104 1 838 . 1 1 73 73 LYS CG C 13 25.769 0.18 . 1 . . . . 73 K CG . 17104 1 839 . 1 1 73 73 LYS N N 15 114.347 0.12 . 1 . . . . 73 K N . 17104 1 840 . 1 1 74 74 VAL H H 1 8.328 0.014 . 1 . . . . 74 V H . 17104 1 841 . 1 1 74 74 VAL HA H 1 4.980 0.014 . 1 . . . . 74 V HA . 17104 1 842 . 1 1 74 74 VAL HB H 1 1.913 0.014 . 1 . . . . 74 V HB . 17104 1 843 . 1 1 74 74 VAL HG11 H 1 0.404 0.014 . 1 . . . . 74 V QG1 . 17104 1 844 . 1 1 74 74 VAL HG12 H 1 0.404 0.014 . 1 . . . . 74 V QG1 . 17104 1 845 . 1 1 74 74 VAL HG13 H 1 0.404 0.014 . 1 . . . . 74 V QG1 . 17104 1 846 . 1 1 74 74 VAL HG21 H 1 0.600 0.014 . 1 . . . . 74 V QG2 . 17104 1 847 . 1 1 74 74 VAL HG22 H 1 0.600 0.014 . 1 . . . . 74 V QG2 . 17104 1 848 . 1 1 74 74 VAL HG23 H 1 0.600 0.014 . 1 . . . . 74 V QG2 . 17104 1 849 . 1 1 74 74 VAL CA C 13 61.125 0.18 . 1 . . . . 74 V CA . 17104 1 850 . 1 1 74 74 VAL CB C 13 35.017 0.18 . 1 . . . . 74 V CB . 17104 1 851 . 1 1 74 74 VAL CG1 C 13 21.875 0.18 . 2 . . . . 74 V CG1 . 17104 1 852 . 1 1 74 74 VAL CG2 C 13 22.114 0.18 . 2 . . . . 74 V CG2 . 17104 1 853 . 1 1 74 74 VAL N N 15 120.727 0.12 . 1 . . . . 74 V N . 17104 1 854 . 1 1 75 75 TYR H H 1 9.628 0.014 . 1 . . . . 75 Y H . 17104 1 855 . 1 1 75 75 TYR HA H 1 5.200 0.014 . 1 . . . . 75 Y HA . 17104 1 856 . 1 1 75 75 TYR HB2 H 1 2.934 0.014 . 2 . . . . 75 Y HB2 . 17104 1 857 . 1 1 75 75 TYR HB3 H 1 2.437 0.014 . 2 . . . . 75 Y HB3 . 17104 1 858 . 1 1 75 75 TYR HD1 H 1 6.958 0.014 . 3 . . . . 75 Y QD . 17104 1 859 . 1 1 75 75 TYR HD2 H 1 6.958 0.014 . 3 . . . . 75 Y QD . 17104 1 860 . 1 1 75 75 TYR HE1 H 1 6.737 0.014 . 3 . . . . 75 Y QE . 17104 1 861 . 1 1 75 75 TYR HE2 H 1 6.737 0.014 . 3 . . . . 75 Y QE . 17104 1 862 . 1 1 75 75 TYR CA C 13 57.256 0.18 . 1 . . . . 75 Y CA . 17104 1 863 . 1 1 75 75 TYR CB C 13 42.830 0.18 . 1 . . . . 75 Y CB . 17104 1 864 . 1 1 75 75 TYR CD1 C 13 133.039 0.18 . 3 . . . . 75 Y CD1 . 17104 1 865 . 1 1 75 75 TYR CD2 C 13 133.039 0.18 . 3 . . . . 75 Y CD2 . 17104 1 866 . 1 1 75 75 TYR CE1 C 13 117.801 0.18 . 3 . . . . 75 Y CE1 . 17104 1 867 . 1 1 75 75 TYR CE2 C 13 117.801 0.18 . 3 . . . . 75 Y CE2 . 17104 1 868 . 1 1 75 75 TYR N N 15 124.477 0.12 . 1 . . . . 75 Y N . 17104 1 869 . 1 1 76 76 ASP H H 1 9.321 0.014 . 1 . . . . 76 D H . 17104 1 870 . 1 1 76 76 ASP HA H 1 4.688 0.014 . 1 . . . . 76 D HA . 17104 1 871 . 1 1 76 76 ASP HB2 H 1 2.920 0.014 . 2 . . . . 76 D HB2 . 17104 1 872 . 1 1 76 76 ASP HB3 H 1 2.836 0.014 . 2 . . . . 76 D HB3 . 17104 1 873 . 1 1 76 76 ASP CA C 13 54.700 0.18 . 1 . . . . 76 D CA . 17104 1 874 . 1 1 76 76 ASP CB C 13 44.048 0.18 . 1 . . . . 76 D CB . 17104 1 875 . 1 1 76 76 ASP N N 15 123.632 0.12 . 1 . . . . 76 D N . 17104 1 876 . 1 1 77 77 GLY H H 1 8.093 0.014 . 1 . . . . 77 G H . 17104 1 877 . 1 1 77 77 GLY HA2 H 1 4.262 0.014 . 2 . . . . 77 G HA2 . 17104 1 878 . 1 1 77 77 GLY HA3 H 1 4.181 0.014 . 2 . . . . 77 G HA3 . 17104 1 879 . 1 1 77 77 GLY CA C 13 47.697 0.18 . 1 . . . . 77 G CA . 17104 1 880 . 1 1 77 77 GLY N N 15 112.510 0.12 . 1 . . . . 77 G N . 17104 1 881 . 1 1 78 78 GLU H H 1 9.264 0.014 . 1 . . . . 78 E H . 17104 1 882 . 1 1 78 78 GLU HA H 1 4.141 0.014 . 1 . . . . 78 E HA . 17104 1 883 . 1 1 78 78 GLU HB2 H 1 1.996 0.014 . 2 . . . . 78 E QB . 17104 1 884 . 1 1 78 78 GLU HB3 H 1 1.996 0.014 . 2 . . . . 78 E QB . 17104 1 885 . 1 1 78 78 GLU HG2 H 1 2.422 0.014 . 2 . . . . 78 E HG2 . 17104 1 886 . 1 1 78 78 GLU HG3 H 1 2.465 0.014 . 2 . . . . 78 E HG3 . 17104 1 887 . 1 1 78 78 GLU CA C 13 58.255 0.18 . 1 . . . . 78 E CA . 17104 1 888 . 1 1 78 78 GLU CB C 13 29.500 0.18 . 1 . . . . 78 E CB . 17104 1 889 . 1 1 78 78 GLU CG C 13 36.832 0.18 . 1 . . . . 78 E CG . 17104 1 890 . 1 1 78 78 GLU N N 15 122.931 0.12 . 1 . . . . 78 E N . 17104 1 891 . 1 1 79 79 ILE H H 1 8.056 0.014 . 1 . . . . 79 I H . 17104 1 892 . 1 1 79 79 ILE HA H 1 2.906 0.014 . 1 . . . . 79 I HA . 17104 1 893 . 1 1 79 79 ILE HB H 1 1.434 0.014 . 1 . . . . 79 I HB . 17104 1 894 . 1 1 79 79 ILE HD11 H 1 0.301 0.014 . 1 . . . . 79 I QD1 . 17104 1 895 . 1 1 79 79 ILE HD12 H 1 0.301 0.014 . 1 . . . . 79 I QD1 . 17104 1 896 . 1 1 79 79 ILE HD13 H 1 0.301 0.014 . 1 . . . . 79 I QD1 . 17104 1 897 . 1 1 79 79 ILE HG12 H 1 1.055 0.014 . 2 . . . . 79 I HG12 . 17104 1 898 . 1 1 79 79 ILE HG13 H 1 1.117 0.014 . 2 . . . . 79 I HG13 . 17104 1 899 . 1 1 79 79 ILE HG21 H 1 0.810 0.014 . 1 . . . . 79 I QG2 . 17104 1 900 . 1 1 79 79 ILE HG22 H 1 0.810 0.014 . 1 . . . . 79 I QG2 . 17104 1 901 . 1 1 79 79 ILE HG23 H 1 0.810 0.014 . 1 . . . . 79 I QG2 . 17104 1 902 . 1 1 79 79 ILE CA C 13 64.144 0.18 . 1 . . . . 79 I CA . 17104 1 903 . 1 1 79 79 ILE CB C 13 38.371 0.18 . 1 . . . . 79 I CB . 17104 1 904 . 1 1 79 79 ILE CD1 C 13 14.865 0.18 . 1 . . . . 79 I CD1 . 17104 1 905 . 1 1 79 79 ILE CG1 C 13 28.852 0.18 . 1 . . . . 79 I CG1 . 17104 1 906 . 1 1 79 79 ILE CG2 C 13 17.382 0.18 . 1 . . . . 79 I CG2 . 17104 1 907 . 1 1 79 79 ILE N N 15 120.319 0.12 . 1 . . . . 79 I N . 17104 1 908 . 1 1 80 80 PHE H H 1 7.356 0.014 . 1 . . . . 80 F H . 17104 1 909 . 1 1 80 80 PHE HA H 1 4.178 0.014 . 1 . . . . 80 F HA . 17104 1 910 . 1 1 80 80 PHE HB2 H 1 3.044 0.014 . 2 . . . . 80 F HB2 . 17104 1 911 . 1 1 80 80 PHE HB3 H 1 2.595 0.014 . 2 . . . . 80 F HB3 . 17104 1 912 . 1 1 80 80 PHE HD1 H 1 6.646 0.014 . 3 . . . . 80 F QD . 17104 1 913 . 1 1 80 80 PHE HD2 H 1 6.646 0.014 . 3 . . . . 80 F QD . 17104 1 914 . 1 1 80 80 PHE HE1 H 1 7.003 0.014 . 3 . . . . 80 F QE . 17104 1 915 . 1 1 80 80 PHE HE2 H 1 7.003 0.014 . 3 . . . . 80 F QE . 17104 1 916 . 1 1 80 80 PHE HZ H 1 7.003 0.014 . 1 . . . . 80 F HZ . 17104 1 917 . 1 1 80 80 PHE CA C 13 57.812 0.18 . 1 . . . . 80 F CA . 17104 1 918 . 1 1 80 80 PHE CB C 13 40.596 0.18 . 1 . . . . 80 F CB . 17104 1 919 . 1 1 80 80 PHE CD1 C 13 131.286 0.18 . 3 . . . . 80 F CD1 . 17104 1 920 . 1 1 80 80 PHE CD2 C 13 131.319 0.18 . 3 . . . . 80 F CD2 . 17104 1 921 . 1 1 80 80 PHE CE1 C 13 131.240 0.18 . 3 . . . . 80 F CE1 . 17104 1 922 . 1 1 80 80 PHE CE2 C 13 131.240 0.18 . 3 . . . . 80 F CE2 . 17104 1 923 . 1 1 80 80 PHE CZ C 13 129.567 0.18 . 1 . . . . 80 F CZ . 17104 1 924 . 1 1 80 80 PHE N N 15 121.405 0.12 . 1 . . . . 80 F N . 17104 1 925 . 1 1 81 81 TYR H H 1 7.390 0.014 . 1 . . . . 81 Y H . 17104 1 926 . 1 1 81 81 TYR HA H 1 4.121 0.014 . 1 . . . . 81 Y HA . 17104 1 927 . 1 1 81 81 TYR HB2 H 1 2.992 0.014 . 2 . . . . 81 Y HB2 . 17104 1 928 . 1 1 81 81 TYR HB3 H 1 2.685 0.014 . 2 . . . . 81 Y HB3 . 17104 1 929 . 1 1 81 81 TYR HD1 H 1 6.954 0.014 . 3 . . . . 81 Y QD . 17104 1 930 . 1 1 81 81 TYR HD2 H 1 6.954 0.014 . 3 . . . . 81 Y QD . 17104 1 931 . 1 1 81 81 TYR HE1 H 1 6.731 0.014 . 3 . . . . 81 Y QE . 17104 1 932 . 1 1 81 81 TYR HE2 H 1 6.731 0.014 . 3 . . . . 81 Y QE . 17104 1 933 . 1 1 81 81 TYR CA C 13 57.506 0.18 . 1 . . . . 81 Y CA . 17104 1 934 . 1 1 81 81 TYR CB C 13 38.441 0.18 . 1 . . . . 81 Y CB . 17104 1 935 . 1 1 81 81 TYR CD1 C 13 133.305 0.18 . 3 . . . . 81 Y CD1 . 17104 1 936 . 1 1 81 81 TYR CD2 C 13 133.305 0.18 . 3 . . . . 81 Y CD2 . 17104 1 937 . 1 1 81 81 TYR CE1 C 13 118.396 0.18 . 3 . . . . 81 Y CE1 . 17104 1 938 . 1 1 81 81 TYR CE2 C 13 118.396 0.18 . 3 . . . . 81 Y CE2 . 17104 1 939 . 1 1 81 81 TYR N N 15 116.851 0.12 . 1 . . . . 81 Y N . 17104 1 940 . 1 1 82 82 HIS H H 1 7.537 0.014 . 1 . . . . 82 H H . 17104 1 941 . 1 1 82 82 HIS HA H 1 4.394 0.014 . 1 . . . . 82 H HA . 17104 1 942 . 1 1 82 82 HIS HB2 H 1 2.958 0.014 . 2 . . . . 82 H HB2 . 17104 1 943 . 1 1 82 82 HIS HB3 H 1 3.034 0.014 . 2 . . . . 82 H HB3 . 17104 1 944 . 1 1 82 82 HIS HD2 H 1 7.072 0.014 . 1 . . . . 82 H HD2 . 17104 1 945 . 1 1 82 82 HIS CA C 13 56.420 0.18 . 1 . . . . 82 H CA . 17104 1 946 . 1 1 82 82 HIS CB C 13 29.740 0.18 . 1 . . . . 82 H CB . 17104 1 947 . 1 1 82 82 HIS CD2 C 13 120.376 0.18 . 1 . . . . 82 H CD2 . 17104 1 948 . 1 1 82 82 HIS N N 15 120.295 0.12 . 1 . . . . 82 H N . 17104 1 949 . 1 1 83 83 ARG H H 1 7.634 0.014 . 1 . . . . 83 R H . 17104 1 950 . 1 1 83 83 ARG HA H 1 3.971 0.014 . 1 . . . . 83 R HA . 17104 1 951 . 1 1 83 83 ARG HB2 H 1 1.678 0.014 . 2 . . . . 83 R HB2 . 17104 1 952 . 1 1 83 83 ARG HB3 H 1 1.542 0.014 . 2 . . . . 83 R HB3 . 17104 1 953 . 1 1 83 83 ARG HD2 H 1 3.031 0.014 . 2 . . . . 83 R QD . 17104 1 954 . 1 1 83 83 ARG HD3 H 1 3.031 0.014 . 2 . . . . 83 R QD . 17104 1 955 . 1 1 83 83 ARG HG2 H 1 1.422 0.014 . 2 . . . . 83 R QG . 17104 1 956 . 1 1 83 83 ARG HG3 H 1 1.422 0.014 . 2 . . . . 83 R QG . 17104 1 957 . 1 1 83 83 ARG CA C 13 57.248 0.18 . 1 . . . . 83 R CA . 17104 1 958 . 1 1 83 83 ARG CB C 13 31.728 0.18 . 1 . . . . 83 R CB . 17104 1 959 . 1 1 83 83 ARG CD C 13 43.477 0.18 . 1 . . . . 83 R CD . 17104 1 960 . 1 1 83 83 ARG CG C 13 27.139 0.18 . 1 . . . . 83 R CG . 17104 1 961 . 1 1 83 83 ARG N N 15 128.426 0.12 . 1 . . . . 83 R N . 17104 1 stop_ save_