data_11063 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11063 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for KP-PmrD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-12-30 _Entry.Accession_date 2009-01-04 _Entry.Last_release_date 2010-01-12 _Entry.Original_release_date 2010-01-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.120 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Shih-Chi Luo . . . 11063 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11063 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 330 11063 '15N chemical shifts' 75 11063 '1H chemical shifts' 510 11063 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 . . 2010-01-12 2008-12-30 original author . 11063 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11063 _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 ; Structural characterization of PmrD, which connects the PhoPQ and PmrAB two-component signal-transduction systems ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . 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 Shih-Chi Luo . . . 11063 1 2 Chinpan Chen . . . 11063 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11063 _Assembly.ID 1 _Assembly.Name 'Polymyxin b resistant protein D' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 'Polymyxin b resistant protein D' 1 $PmrD A . yes native no no . . . 11063 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PmrD _Entity.Sf_category entity _Entity.Sf_framecode PmrD _Entity.Entry_ID 11063 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PmrD _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MEWWVKKVQDNASASLCRVV LQSGALEMIAEIEACRLRLR EGDKLTPLADARYCLNNNPT QTLKIRNATHYSSERWTNAD KLEHHHHHH ; _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 89 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 2RQX . "Solution Nmr Structure Of Pmrd From Klebsiella Pneumoniae" . . . . . 100.00 89 100.00 100.00 2.67e-58 . . . . 11063 1 2 no DBJ BAH64168 . "polymyxin B resistance protein [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" . . . . . 91.01 81 100.00 100.00 7.36e-52 . . . . 11063 1 3 no EMBL CCI77623 . "unnamed protein product [Klebsiella pneumoniae subsp. rhinoscleromatis SB3432]" . . . . . 91.01 81 98.77 98.77 6.50e-51 . . . . 11063 1 4 no EMBL CCM84637 . "polymyxin resistance protein B [Klebsiella pneumoniae subsp. pneumoniae ST258-K26BO]" . . . . . 91.01 81 98.77 98.77 6.50e-51 . . . . 11063 1 5 no EMBL CCM87409 . "polymyxin resistance protein B [Klebsiella pneumoniae subsp. pneumoniae ST258-K28BO]" . . . . . 91.01 81 98.77 98.77 6.50e-51 . . . . 11063 1 6 no EMBL CCM96230 . "polymyxin resistance protein B [Klebsiella pneumoniae subsp. pneumoniae ST512-K30BO]" . . . . . 91.01 81 98.77 98.77 6.50e-51 . . . . 11063 1 7 no EMBL CCN30508 . "signal transduction protein PmrD [Klebsiella pneumoniae subsp. pneumoniae Ecl8]" . . . . . 91.01 81 98.77 98.77 6.50e-51 . . . . 11063 1 8 no GB ABR77864 . "polymyxin resistance protein B [Klebsiella pneumoniae subsp. pneumoniae MGH 78578]" . . . . . 91.01 81 98.77 98.77 6.50e-51 . . . . 11063 1 9 no GB AEJ98926 . "signal transduction protein PmrD [Klebsiella pneumoniae KCTC 2242]" . . . . . 91.01 81 98.77 98.77 6.50e-51 . . . . 11063 1 10 no GB AEW62201 . "polymyxin resistance protein B [Klebsiella pneumoniae subsp. pneumoniae HS11286]" . . . . . 91.01 81 98.77 98.77 6.50e-51 . . . . 11063 1 11 no GB AFQ65083 . "polymyxin resistance protein B [Klebsiella pneumoniae subsp. pneumoniae 1084]" . . . . . 85.39 78 100.00 100.00 1.91e-47 . . . . 11063 1 12 no GB AGT23550 . "polymyxin resistance protein B [Klebsiella pneumoniae JM45]" . . . . . 91.01 81 98.77 98.77 6.50e-51 . . . . 11063 1 13 no REF WP_004141189 . "MULTISPECIES: histidine kinase [Enterobacteriaceae]" . . . . . 91.01 81 98.77 98.77 6.50e-51 . . . . 11063 1 14 no REF WP_004157936 . "histidine kinase [Klebsiella pneumoniae]" . . . . . 85.39 78 98.68 98.68 1.70e-46 . . . . 11063 1 15 no REF WP_014907299 . "histidine kinase [Klebsiella pneumoniae]" . . . . . 85.39 78 100.00 100.00 1.91e-47 . . . . 11063 1 16 no REF WP_015874957 . "MULTISPECIES: histidine kinase [Enterobacteriaceae]" . . . . . 91.01 81 100.00 100.00 7.36e-52 . . . . 11063 1 17 no REF WP_023284006 . "MULTISPECIES: polymyxin resistance protein B [Enterobacteriaceae]" . . . . . 91.01 81 97.53 97.53 4.19e-50 . . . . 11063 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 11063 1 2 . GLU . 11063 1 3 . TRP . 11063 1 4 . TRP . 11063 1 5 . VAL . 11063 1 6 . LYS . 11063 1 7 . LYS . 11063 1 8 . VAL . 11063 1 9 . GLN . 11063 1 10 . ASP . 11063 1 11 . ASN . 11063 1 12 . ALA . 11063 1 13 . SER . 11063 1 14 . ALA . 11063 1 15 . SER . 11063 1 16 . LEU . 11063 1 17 . CYS . 11063 1 18 . ARG . 11063 1 19 . VAL . 11063 1 20 . VAL . 11063 1 21 . LEU . 11063 1 22 . GLN . 11063 1 23 . SER . 11063 1 24 . GLY . 11063 1 25 . ALA . 11063 1 26 . LEU . 11063 1 27 . GLU . 11063 1 28 . MET . 11063 1 29 . ILE . 11063 1 30 . ALA . 11063 1 31 . GLU . 11063 1 32 . ILE . 11063 1 33 . GLU . 11063 1 34 . ALA . 11063 1 35 . CYS . 11063 1 36 . ARG . 11063 1 37 . LEU . 11063 1 38 . ARG . 11063 1 39 . LEU . 11063 1 40 . ARG . 11063 1 41 . GLU . 11063 1 42 . GLY . 11063 1 43 . ASP . 11063 1 44 . LYS . 11063 1 45 . LEU . 11063 1 46 . THR . 11063 1 47 . PRO . 11063 1 48 . LEU . 11063 1 49 . ALA . 11063 1 50 . ASP . 11063 1 51 . ALA . 11063 1 52 . ARG . 11063 1 53 . TYR . 11063 1 54 . CYS . 11063 1 55 . LEU . 11063 1 56 . ASN . 11063 1 57 . ASN . 11063 1 58 . ASN . 11063 1 59 . PRO . 11063 1 60 . THR . 11063 1 61 . GLN . 11063 1 62 . THR . 11063 1 63 . LEU . 11063 1 64 . LYS . 11063 1 65 . ILE . 11063 1 66 . ARG . 11063 1 67 . ASN . 11063 1 68 . ALA . 11063 1 69 . THR . 11063 1 70 . HIS . 11063 1 71 . TYR . 11063 1 72 . SER . 11063 1 73 . SER . 11063 1 74 . GLU . 11063 1 75 . ARG . 11063 1 76 . TRP . 11063 1 77 . THR . 11063 1 78 . ASN . 11063 1 79 . ALA . 11063 1 80 . ASP . 11063 1 81 . LYS . 11063 1 82 . LEU . 11063 1 83 . GLU . 11063 1 84 . HIS . 11063 1 85 . HIS . 11063 1 86 . HIS . 11063 1 87 . HIS . 11063 1 88 . HIS . 11063 1 89 . HIS . 11063 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 11063 1 . GLU 2 2 11063 1 . TRP 3 3 11063 1 . TRP 4 4 11063 1 . VAL 5 5 11063 1 . LYS 6 6 11063 1 . LYS 7 7 11063 1 . VAL 8 8 11063 1 . GLN 9 9 11063 1 . ASP 10 10 11063 1 . ASN 11 11 11063 1 . ALA 12 12 11063 1 . SER 13 13 11063 1 . ALA 14 14 11063 1 . SER 15 15 11063 1 . LEU 16 16 11063 1 . CYS 17 17 11063 1 . ARG 18 18 11063 1 . VAL 19 19 11063 1 . VAL 20 20 11063 1 . LEU 21 21 11063 1 . GLN 22 22 11063 1 . SER 23 23 11063 1 . GLY 24 24 11063 1 . ALA 25 25 11063 1 . LEU 26 26 11063 1 . GLU 27 27 11063 1 . MET 28 28 11063 1 . ILE 29 29 11063 1 . ALA 30 30 11063 1 . GLU 31 31 11063 1 . ILE 32 32 11063 1 . GLU 33 33 11063 1 . ALA 34 34 11063 1 . CYS 35 35 11063 1 . ARG 36 36 11063 1 . LEU 37 37 11063 1 . ARG 38 38 11063 1 . LEU 39 39 11063 1 . ARG 40 40 11063 1 . GLU 41 41 11063 1 . GLY 42 42 11063 1 . ASP 43 43 11063 1 . LYS 44 44 11063 1 . LEU 45 45 11063 1 . THR 46 46 11063 1 . PRO 47 47 11063 1 . LEU 48 48 11063 1 . ALA 49 49 11063 1 . ASP 50 50 11063 1 . ALA 51 51 11063 1 . ARG 52 52 11063 1 . TYR 53 53 11063 1 . CYS 54 54 11063 1 . LEU 55 55 11063 1 . ASN 56 56 11063 1 . ASN 57 57 11063 1 . ASN 58 58 11063 1 . PRO 59 59 11063 1 . THR 60 60 11063 1 . GLN 61 61 11063 1 . THR 62 62 11063 1 . LEU 63 63 11063 1 . LYS 64 64 11063 1 . ILE 65 65 11063 1 . ARG 66 66 11063 1 . ASN 67 67 11063 1 . ALA 68 68 11063 1 . THR 69 69 11063 1 . HIS 70 70 11063 1 . TYR 71 71 11063 1 . SER 72 72 11063 1 . SER 73 73 11063 1 . GLU 74 74 11063 1 . ARG 75 75 11063 1 . TRP 76 76 11063 1 . THR 77 77 11063 1 . ASN 78 78 11063 1 . ALA 79 79 11063 1 . ASP 80 80 11063 1 . LYS 81 81 11063 1 . LEU 82 82 11063 1 . GLU 83 83 11063 1 . HIS 84 84 11063 1 . HIS 85 85 11063 1 . HIS 86 86 11063 1 . HIS 87 87 11063 1 . HIS 88 88 11063 1 . HIS 89 89 11063 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 11063 _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 $PmrD . 484021 organism . 'Klebsiella pneumoniae NTUH-K2044' 'Klebsiella pneumoniae' . . Bacteria . Klebsiella pneumoniae NTUH-K2044 . . . . . . . . . . . . . . . . . . . . 11063 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 11063 _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 $PmrD . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . 'pET 29b(+)' . . . . . . 11063 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11063 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 'Polymyxin b resistant protein D' '[U-95% 13C; U-90% 15N]' . . 1 $PmrD . protein 0.4 . . mM . . . . 11063 1 2 'sodium phosphate' 'natural abundance' . . . . . salt 50 . . mM . . . . 11063 1 3 H2O . . . . . . solvent 90 . . % . . . . 11063 1 4 D2O . . . . . . solvent 10 . . % . . . . 11063 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 11063 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 . pH 11063 1 pressure 1 . atm 11063 1 temperature 298 . K 11063 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 11063 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 11063 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11063 1 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 11063 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 11063 _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 . 800 . . . 11063 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 11063 _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 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11063 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11063 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11063 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 11063 _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 . indirect 0.251449530 . . . . . . . . . 11063 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 11063 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 11063 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 11063 _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 '3D 1H-15N NOESY' 1 $sample_1 isotropic 11063 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 3.910 0.02 . 1 . . . . 1 M HA . 11063 1 2 . 1 1 1 1 MET HB2 H 1 1.800 0.02 . 2 . . . . 1 M HB1 . 11063 1 3 . 1 1 1 1 MET HB3 H 1 1.880 0.02 . 2 . . . . 1 M HB2 . 11063 1 4 . 1 1 1 1 MET HE1 H 1 2.070 0.02 . 1 . . . . 1 M HE1 . 11063 1 5 . 1 1 1 1 MET HE2 H 1 2.070 0.02 . 1 . . . . 1 M HE1 . 11063 1 6 . 1 1 1 1 MET HE3 H 1 2.070 0.02 . 1 . . . . 1 M HE1 . 11063 1 7 . 1 1 1 1 MET HG2 H 1 2.010 0.02 . 2 . . . . 1 M HG1 . 11063 1 8 . 1 1 1 1 MET HG3 H 1 2.070 0.02 . 2 . . . . 1 M HG2 . 11063 1 9 . 1 1 1 1 MET C C 13 171.111 0.1 . 1 . . . . 1 M C . 11063 1 10 . 1 1 1 1 MET CA C 13 55.000 0.1 . 1 . . . . 1 M CA . 11063 1 11 . 1 1 1 1 MET CB C 13 33.000 0.1 . 1 . . . . 1 M CB . 11063 1 12 . 1 1 1 1 MET CE C 13 17.000 0.1 . 1 . . . . 1 M CE . 11063 1 13 . 1 1 1 1 MET CG C 13 30.300 0.1 . 1 . . . . 1 M CG . 11063 1 14 . 1 1 2 2 GLU H H 1 8.290 0.02 . 1 . . . . 2 E HN . 11063 1 15 . 1 1 2 2 GLU HA H 1 4.780 0.02 . 1 . . . . 2 E HA . 11063 1 16 . 1 1 2 2 GLU HB2 H 1 1.590 0.02 . 2 . . . . 2 E HB1 . 11063 1 17 . 1 1 2 2 GLU HB3 H 1 1.750 0.02 . 2 . . . . 2 E HB2 . 11063 1 18 . 1 1 2 2 GLU HG2 H 1 2.080 0.02 . 2 . . . . 2 E HG1 . 11063 1 19 . 1 1 2 2 GLU HG3 H 1 2.250 0.02 . 2 . . . . 2 E HG2 . 11063 1 20 . 1 1 2 2 GLU C C 13 174.240 0.1 . 1 . . . . 2 E C . 11063 1 21 . 1 1 2 2 GLU CA C 13 54.600 0.1 . 1 . . . . 2 E CA . 11063 1 22 . 1 1 2 2 GLU CB C 13 31.600 0.1 . 1 . . . . 2 E CB . 11063 1 23 . 1 1 2 2 GLU CG C 13 36.100 0.1 . 1 . . . . 2 E CG . 11063 1 24 . 1 1 2 2 GLU N N 15 121.050 0.2 . 1 . . . . 2 E N . 11063 1 25 . 1 1 3 3 TRP H H 1 8.350 0.02 . 1 . . . . 3 W HN . 11063 1 26 . 1 1 3 3 TRP HA H 1 5.030 0.02 . 1 . . . . 3 W HA . 11063 1 27 . 1 1 3 3 TRP HB2 H 1 2.630 0.02 . 2 . . . . 3 W HB1 . 11063 1 28 . 1 1 3 3 TRP HB3 H 1 3.070 0.02 . 2 . . . . 3 W HB2 . 11063 1 29 . 1 1 3 3 TRP C C 13 174.490 0.1 . 1 . . . . 3 W C . 11063 1 30 . 1 1 3 3 TRP CA C 13 55.400 0.1 . 1 . . . . 3 W CA . 11063 1 31 . 1 1 3 3 TRP CB C 13 34.650 0.1 . 1 . . . . 3 W CB . 11063 1 32 . 1 1 3 3 TRP N N 15 119.460 0.2 . 1 . . . . 3 W N . 11063 1 33 . 1 1 4 4 TRP H H 1 9.580 0.02 . 1 . . . . 4 W HN . 11063 1 34 . 1 1 4 4 TRP HA H 1 5.580 0.02 . 1 . . . . 4 W HA . 11063 1 35 . 1 1 4 4 TRP HB2 H 1 3.090 0.02 . 2 . . . . 4 W HB1 . 11063 1 36 . 1 1 4 4 TRP HB3 H 1 3.230 0.02 . 2 . . . . 4 W HB2 . 11063 1 37 . 1 1 4 4 TRP C C 13 176.880 0.1 . 1 . . . . 4 W C . 11063 1 38 . 1 1 4 4 TRP CA C 13 56.160 0.1 . 1 . . . . 4 W CA . 11063 1 39 . 1 1 4 4 TRP CB C 13 31.800 0.1 . 1 . . . . 4 W CB . 11063 1 40 . 1 1 4 4 TRP N N 15 121.340 0.2 . 1 . . . . 4 W N . 11063 1 41 . 1 1 5 5 VAL H H 1 9.370 0.02 . 1 . . . . 5 V HN . 11063 1 42 . 1 1 5 5 VAL HA H 1 4.000 0.02 . 1 . . . . 5 V HA . 11063 1 43 . 1 1 5 5 VAL HB H 1 2.350 0.02 . 1 . . . . 5 V HB . 11063 1 44 . 1 1 5 5 VAL HG11 H 1 0.750 0.02 . 2 . . . . 5 V HG11 . 11063 1 45 . 1 1 5 5 VAL HG12 H 1 0.750 0.02 . 2 . . . . 5 V HG11 . 11063 1 46 . 1 1 5 5 VAL HG13 H 1 0.750 0.02 . 2 . . . . 5 V HG11 . 11063 1 47 . 1 1 5 5 VAL HG21 H 1 0.574 0.02 . 2 . . . . 5 V HG21 . 11063 1 48 . 1 1 5 5 VAL HG22 H 1 0.574 0.02 . 2 . . . . 5 V HG21 . 11063 1 49 . 1 1 5 5 VAL HG23 H 1 0.574 0.02 . 2 . . . . 5 V HG21 . 11063 1 50 . 1 1 5 5 VAL C C 13 175.800 0.1 . 1 . . . . 5 V C . 11063 1 51 . 1 1 5 5 VAL CA C 13 63.700 0.1 . 1 . . . . 5 V CA . 11063 1 52 . 1 1 5 5 VAL CB C 13 31.000 0.1 . 1 . . . . 5 V CB . 11063 1 53 . 1 1 5 5 VAL CG1 C 13 21.700 0.1 . 1 . . . . 5 V CG1 . 11063 1 54 . 1 1 5 5 VAL CG2 C 13 22.280 0.1 . 1 . . . . 5 V CG2 . 11063 1 55 . 1 1 5 5 VAL N N 15 122.280 0.2 . 1 . . . . 5 V N . 11063 1 56 . 1 1 6 6 LYS H H 1 9.490 0.02 . 1 . . . . 6 K HN . 11063 1 57 . 1 1 6 6 LYS HA H 1 4.460 0.02 . 1 . . . . 6 K HA . 11063 1 58 . 1 1 6 6 LYS HB2 H 1 1.450 0.02 . 2 . . . . 6 K HB1 . 11063 1 59 . 1 1 6 6 LYS HB3 H 1 1.530 0.02 . 2 . . . . 6 K HB2 . 11063 1 60 . 1 1 6 6 LYS HD2 H 1 1.420 0.02 . 2 . . . . 6 K HD1 . 11063 1 61 . 1 1 6 6 LYS HD3 H 1 1.540 0.02 . 2 . . . . 6 K HD2 . 11063 1 62 . 1 1 6 6 LYS HE2 H 1 2.760 0.02 . 2 . . . . 6 K HE2 . 11063 1 63 . 1 1 6 6 LYS HG2 H 1 1.230 0.02 . 2 . . . . 6 K HG1 . 11063 1 64 . 1 1 6 6 LYS HG3 H 1 1.370 0.02 . 2 . . . . 6 K HG2 . 11063 1 65 . 1 1 6 6 LYS C C 13 175.700 0.1 . 1 . . . . 6 K C . 11063 1 66 . 1 1 6 6 LYS CA C 13 56.340 0.1 . 1 . . . . 6 K CA . 11063 1 67 . 1 1 6 6 LYS CB C 13 33.900 0.1 . 1 . . . . 6 K CB . 11063 1 68 . 1 1 6 6 LYS CD C 13 28.600 0.1 . 1 . . . . 6 K CD . 11063 1 69 . 1 1 6 6 LYS CE C 13 41.500 0.1 . 1 . . . . 6 K CE . 11063 1 70 . 1 1 6 6 LYS CG C 13 24.500 0.1 . 1 . . . . 6 K CG . 11063 1 71 . 1 1 6 6 LYS N N 15 131.950 0.2 . 1 . . . . 6 K N . 11063 1 72 . 1 1 7 7 LYS H H 1 7.440 0.02 . 1 . . . . 7 K HN . 11063 1 73 . 1 1 7 7 LYS HA H 1 4.640 0.02 . 1 . . . . 7 K HA . 11063 1 74 . 1 1 7 7 LYS HB2 H 1 1.360 0.02 . 2 . . . . 7 K HB1 . 11063 1 75 . 1 1 7 7 LYS HB3 H 1 1.610 0.02 . 2 . . . . 7 K HB2 . 11063 1 76 . 1 1 7 7 LYS HD2 H 1 1.400 0.02 . 2 . . . . 7 K HD1 . 11063 1 77 . 1 1 7 7 LYS HD3 H 1 1.560 0.02 . 2 . . . . 7 K HD2 . 11063 1 78 . 1 1 7 7 LYS HE2 H 1 2.800 0.02 . 2 . . . . 7 K HE2 . 11063 1 79 . 1 1 7 7 LYS HG2 H 1 1.150 0.02 . 2 . . . . 7 K HG1 . 11063 1 80 . 1 1 7 7 LYS HG3 H 1 1.230 0.02 . 2 . . . . 7 K HG2 . 11063 1 81 . 1 1 7 7 LYS C C 13 174.220 0.1 . 1 . . . . 7 K C . 11063 1 82 . 1 1 7 7 LYS CA C 13 55.500 0.1 . 1 . . . . 7 K CA . 11063 1 83 . 1 1 7 7 LYS CB C 13 36.800 0.1 . 1 . . . . 7 K CB . 11063 1 84 . 1 1 7 7 LYS CD C 13 28.900 0.1 . 1 . . . . 7 K CD . 11063 1 85 . 1 1 7 7 LYS CE C 13 41.900 0.1 . 1 . . . . 7 K CE . 11063 1 86 . 1 1 7 7 LYS CG C 13 24.500 0.1 . 1 . . . . 7 K CG . 11063 1 87 . 1 1 7 7 LYS N N 15 115.240 0.2 . 1 . . . . 7 K N . 11063 1 88 . 1 1 8 8 VAL H H 1 9.090 0.02 . 1 . . . . 8 V HN . 11063 1 89 . 1 1 8 8 VAL HA H 1 4.630 0.02 . 1 . . . . 8 V HA . 11063 1 90 . 1 1 8 8 VAL HB H 1 1.990 0.02 . 1 . . . . 8 V HB . 11063 1 91 . 1 1 8 8 VAL HG11 H 1 0.870 0.02 . 2 . . . . 8 V HG11 . 11063 1 92 . 1 1 8 8 VAL HG12 H 1 0.870 0.02 . 2 . . . . 8 V HG11 . 11063 1 93 . 1 1 8 8 VAL HG13 H 1 0.870 0.02 . 2 . . . . 8 V HG11 . 11063 1 94 . 1 1 8 8 VAL HG21 H 1 0.710 0.02 . 2 . . . . 8 V HG21 . 11063 1 95 . 1 1 8 8 VAL HG22 H 1 0.710 0.02 . 2 . . . . 8 V HG21 . 11063 1 96 . 1 1 8 8 VAL HG23 H 1 0.710 0.02 . 2 . . . . 8 V HG21 . 11063 1 97 . 1 1 8 8 VAL C C 13 175.160 0.1 . 1 . . . . 8 V C . 11063 1 98 . 1 1 8 8 VAL CA C 13 61.400 0.1 . 1 . . . . 8 V CA . 11063 1 99 . 1 1 8 8 VAL CB C 13 34.200 0.1 . 1 . . . . 8 V CB . 11063 1 100 . 1 1 8 8 VAL CG1 C 13 21.000 0.1 . 1 . . . . 8 V CG1 . 11063 1 101 . 1 1 8 8 VAL CG2 C 13 21.000 0.1 . 1 . . . . 8 V CG2 . 11063 1 102 . 1 1 8 8 VAL N N 15 122.700 0.2 . 1 . . . . 8 V N . 11063 1 103 . 1 1 9 9 GLN H H 1 8.950 0.02 . 1 . . . . 9 Q HN . 11063 1 104 . 1 1 9 9 GLN HA H 1 4.520 0.02 . 1 . . . . 9 Q HA . 11063 1 105 . 1 1 9 9 GLN HB2 H 1 1.950 0.02 . 2 . . . . 9 Q HB1 . 11063 1 106 . 1 1 9 9 GLN HB3 H 1 2.070 0.02 . 2 . . . . 9 Q HB2 . 11063 1 107 . 1 1 9 9 GLN HG2 H 1 2.200 0.02 . 2 . . . . 9 Q HG1 . 11063 1 108 . 1 1 9 9 GLN HG3 H 1 2.200 0.02 . 2 . . . . 9 Q HG2 . 11063 1 109 . 1 1 9 9 GLN C C 13 175.030 0.1 . 1 . . . . 9 Q C . 11063 1 110 . 1 1 9 9 GLN CA C 13 55.720 0.1 . 1 . . . . 9 Q CA . 11063 1 111 . 1 1 9 9 GLN CB C 13 30.200 0.1 . 1 . . . . 9 Q CB . 11063 1 112 . 1 1 9 9 GLN CG C 13 33.700 0.1 . 1 . . . . 9 Q CG . 11063 1 113 . 1 1 9 9 GLN N N 15 126.850 0.2 . 1 . . . . 9 Q N . 11063 1 114 . 1 1 10 10 ASP H H 1 8.690 0.02 . 1 . . . . 10 D HN . 11063 1 115 . 1 1 10 10 ASP HA H 1 4.730 0.02 . 1 . . . . 10 D HA . 11063 1 116 . 1 1 10 10 ASP HB2 H 1 2.640 0.02 . 2 . . . . 10 D HB1 . 11063 1 117 . 1 1 10 10 ASP HB3 H 1 2.710 0.02 . 2 . . . . 10 D HB2 . 11063 1 118 . 1 1 10 10 ASP C C 13 175.720 0.1 . 1 . . . . 10 D C . 11063 1 119 . 1 1 10 10 ASP CA C 13 54.500 0.1 . 1 . . . . 10 D CA . 11063 1 120 . 1 1 10 10 ASP CB C 13 41.700 0.1 . 1 . . . . 10 D CB . 11063 1 121 . 1 1 10 10 ASP N N 15 124.390 0.2 . 1 . . . . 10 D N . 11063 1 122 . 1 1 11 11 ASN H H 1 8.560 0.02 . 1 . . . . 11 N HN . 11063 1 123 . 1 1 11 11 ASN HA H 1 4.730 0.02 . 1 . . . . 11 N HA . 11063 1 124 . 1 1 11 11 ASN HB2 H 1 2.810 0.02 . 2 . . . . 11 N HB1 . 11063 1 125 . 1 1 11 11 ASN HB3 H 1 2.870 0.02 . 2 . . . . 11 N HB2 . 11063 1 126 . 1 1 11 11 ASN C C 13 175.080 0.1 . 1 . . . . 11 N C . 11063 1 127 . 1 1 11 11 ASN CA C 13 52.800 0.1 . 1 . . . . 11 N CA . 11063 1 128 . 1 1 11 11 ASN CB C 13 38.500 0.1 . 1 . . . . 11 N CB . 11063 1 129 . 1 1 11 11 ASN N N 15 119.520 0.2 . 1 . . . . 11 N N . 11063 1 130 . 1 1 12 12 ALA H H 1 8.460 0.02 . 1 . . . . 12 A HN . 11063 1 131 . 1 1 12 12 ALA HA H 1 4.260 0.02 . 1 . . . . 12 A HA . 11063 1 132 . 1 1 12 12 ALA HB1 H 1 1.440 0.02 . 1 . . . . 12 A HB1 . 11063 1 133 . 1 1 12 12 ALA HB2 H 1 1.440 0.02 . 1 . . . . 12 A HB1 . 11063 1 134 . 1 1 12 12 ALA HB3 H 1 1.440 0.02 . 1 . . . . 12 A HB1 . 11063 1 135 . 1 1 12 12 ALA C C 13 178.280 0.1 . 1 . . . . 12 A C . 11063 1 136 . 1 1 12 12 ALA CA C 13 53.630 0.1 . 1 . . . . 12 A CA . 11063 1 137 . 1 1 12 12 ALA CB C 13 18.820 0.1 . 1 . . . . 12 A CB . 11063 1 138 . 1 1 12 12 ALA N N 15 124.500 0.2 . 1 . . . . 12 A N . 11063 1 139 . 1 1 13 13 SER H H 1 8.330 0.02 . 1 . . . . 13 S HN . 11063 1 140 . 1 1 13 13 SER HA H 1 4.460 0.02 . 1 . . . . 13 S HA . 11063 1 141 . 1 1 13 13 SER HB2 H 1 3.900 0.02 . 2 . . . . 13 S HB1 . 11063 1 142 . 1 1 13 13 SER HB3 H 1 4.010 0.02 . 2 . . . . 13 S HB2 . 11063 1 143 . 1 1 13 13 SER C C 13 174.350 0.1 . 1 . . . . 13 S C . 11063 1 144 . 1 1 13 13 SER CA C 13 58.000 0.1 . 1 . . . . 13 S CA . 11063 1 145 . 1 1 13 13 SER CB C 13 63.700 0.1 . 1 . . . . 13 S CB . 11063 1 146 . 1 1 13 13 SER N N 15 113.700 0.2 . 1 . . . . 13 S N . 11063 1 147 . 1 1 14 14 ALA H H 1 8.230 0.02 . 1 . . . . 14 A HN . 11063 1 148 . 1 1 14 14 ALA HA H 1 4.330 0.02 . 1 . . . . 14 A HA . 11063 1 149 . 1 1 14 14 ALA HB1 H 1 1.420 0.02 . 1 . . . . 14 A HB1 . 11063 1 150 . 1 1 14 14 ALA HB2 H 1 1.420 0.02 . 1 . . . . 14 A HB1 . 11063 1 151 . 1 1 14 14 ALA HB3 H 1 1.420 0.02 . 1 . . . . 14 A HB1 . 11063 1 152 . 1 1 14 14 ALA C C 13 177.440 0.1 . 1 . . . . 14 A C . 11063 1 153 . 1 1 14 14 ALA CA C 13 52.700 0.1 . 1 . . . . 14 A CA . 11063 1 154 . 1 1 14 14 ALA CB C 13 18.270 0.1 . 1 . . . . 14 A CB . 11063 1 155 . 1 1 14 14 ALA N N 15 124.200 0.2 . 1 . . . . 14 A N . 11063 1 156 . 1 1 15 15 SER H H 1 8.240 0.02 . 1 . . . . 15 S HN . 11063 1 157 . 1 1 15 15 SER HA H 1 4.460 0.02 . 1 . . . . 15 S HA . 11063 1 158 . 1 1 15 15 SER HB2 H 1 3.910 0.02 . 2 . . . . 15 S HB1 . 11063 1 159 . 1 1 15 15 SER HB3 H 1 4.010 0.02 . 2 . . . . 15 S HB2 . 11063 1 160 . 1 1 15 15 SER C C 13 173.890 0.1 . 1 . . . . 15 S C . 11063 1 161 . 1 1 15 15 SER CA C 13 58.700 0.1 . 1 . . . . 15 S CA . 11063 1 162 . 1 1 15 15 SER CB C 13 63.800 0.1 . 1 . . . . 15 S CB . 11063 1 163 . 1 1 15 15 SER N N 15 112.500 0.2 . 1 . . . . 15 S N . 11063 1 164 . 1 1 16 16 LEU H H 1 7.650 0.02 . 1 . . . . 16 L HN . 11063 1 165 . 1 1 16 16 LEU HA H 1 4.880 0.02 . 1 . . . . 16 L HA . 11063 1 166 . 1 1 16 16 LEU HB2 H 1 1.490 0.02 . 2 . . . . 16 L HB1 . 11063 1 167 . 1 1 16 16 LEU HB3 H 1 1.530 0.02 . 2 . . . . 16 L HB2 . 11063 1 168 . 1 1 16 16 LEU HD11 H 1 0.800 0.02 . 2 . . . . 16 L HD11 . 11063 1 169 . 1 1 16 16 LEU HD12 H 1 0.800 0.02 . 2 . . . . 16 L HD11 . 11063 1 170 . 1 1 16 16 LEU HD13 H 1 0.800 0.02 . 2 . . . . 16 L HD11 . 11063 1 171 . 1 1 16 16 LEU HD21 H 1 0.800 0.02 . 2 . . . . 16 L HD21 . 11063 1 172 . 1 1 16 16 LEU HD22 H 1 0.800 0.02 . 2 . . . . 16 L HD21 . 11063 1 173 . 1 1 16 16 LEU HD23 H 1 0.800 0.02 . 2 . . . . 16 L HD21 . 11063 1 174 . 1 1 16 16 LEU HG H 1 1.480 0.02 . 1 . . . . 16 L HG . 11063 1 175 . 1 1 16 16 LEU C C 13 175.430 0.1 . 1 . . . . 16 L C . 11063 1 176 . 1 1 16 16 LEU CA C 13 54.300 0.1 . 1 . . . . 16 L CA . 11063 1 177 . 1 1 16 16 LEU CB C 13 44.300 0.1 . 1 . . . . 16 L CB . 11063 1 178 . 1 1 16 16 LEU CD1 C 13 24.300 0.1 . 1 . . . . 16 L CD1 . 11063 1 179 . 1 1 16 16 LEU CD2 C 13 24.300 0.1 . 1 . . . . 16 L CD2 . 11063 1 180 . 1 1 16 16 LEU CG C 13 26.800 0.1 . 1 . . . . 16 L CG . 11063 1 181 . 1 1 16 16 LEU N N 15 122.100 0.2 . 1 . . . . 16 L N . 11063 1 182 . 1 1 17 17 CYS H H 1 8.850 0.02 . 1 . . . . 17 C HN . 11063 1 183 . 1 1 17 17 CYS HA H 1 4.860 0.02 . 1 . . . . 17 C HA . 11063 1 184 . 1 1 17 17 CYS HB2 H 1 2.870 0.02 . 2 . . . . 17 C HB1 . 11063 1 185 . 1 1 17 17 CYS HB3 H 1 2.950 0.02 . 2 . . . . 17 C HB2 . 11063 1 186 . 1 1 17 17 CYS C C 13 172.840 0.1 . 1 . . . . 17 C C . 11063 1 187 . 1 1 17 17 CYS CA C 13 57.560 0.1 . 1 . . . . 17 C CA . 11063 1 188 . 1 1 17 17 CYS CB C 13 28.910 0.1 . 1 . . . . 17 C CB . 11063 1 189 . 1 1 17 17 CYS N N 15 122.980 0.2 . 1 . . . . 17 C N . 11063 1 190 . 1 1 18 18 ARG H H 1 8.840 0.02 . 1 . . . . 18 R HN . 11063 1 191 . 1 1 18 18 ARG HA H 1 5.380 0.02 . 1 . . . . 18 R HA . 11063 1 192 . 1 1 18 18 ARG HB2 H 1 1.660 0.02 . 2 . . . . 18 R HB1 . 11063 1 193 . 1 1 18 18 ARG HB3 H 1 1.750 0.02 . 2 . . . . 18 R HB2 . 11063 1 194 . 1 1 18 18 ARG HD2 H 1 3.120 0.02 . 2 . . . . 18 R HD1 . 11063 1 195 . 1 1 18 18 ARG HD3 H 1 3.050 0.02 . 2 . . . . 18 R HD2 . 11063 1 196 . 1 1 18 18 ARG HG2 H 1 1.510 0.02 . 2 . . . . 18 R HG1 . 11063 1 197 . 1 1 18 18 ARG HG3 H 1 1.590 0.02 . 2 . . . . 18 R HG2 . 11063 1 198 . 1 1 18 18 ARG C C 13 175.150 0.1 . 1 . . . . 18 R C . 11063 1 199 . 1 1 18 18 ARG CA C 13 55.000 0.1 . 1 . . . . 18 R CA . 11063 1 200 . 1 1 18 18 ARG CB C 13 32.700 0.1 . 1 . . . . 18 R CB . 11063 1 201 . 1 1 18 18 ARG CD C 13 43.400 0.1 . 1 . . . . 18 R CD . 11063 1 202 . 1 1 18 18 ARG CG C 13 28.500 0.1 . 1 . . . . 18 R CG . 11063 1 203 . 1 1 18 18 ARG N N 15 127.200 0.2 . 1 . . . . 18 R N . 11063 1 204 . 1 1 19 19 VAL H H 1 9.090 0.02 . 1 . . . . 19 V HN . 11063 1 205 . 1 1 19 19 VAL HA H 1 5.280 0.02 . 1 . . . . 19 V HA . 11063 1 206 . 1 1 19 19 VAL HB H 1 2.110 0.02 . 1 . . . . 19 V HB . 11063 1 207 . 1 1 19 19 VAL HG11 H 1 0.920 0.02 . 2 . . . . 19 V HG11 . 11063 1 208 . 1 1 19 19 VAL HG12 H 1 0.920 0.02 . 2 . . . . 19 V HG11 . 11063 1 209 . 1 1 19 19 VAL HG13 H 1 0.920 0.02 . 2 . . . . 19 V HG11 . 11063 1 210 . 1 1 19 19 VAL HG21 H 1 0.680 0.02 . 2 . . . . 19 V HG21 . 11063 1 211 . 1 1 19 19 VAL HG22 H 1 0.680 0.02 . 2 . . . . 19 V HG21 . 11063 1 212 . 1 1 19 19 VAL HG23 H 1 0.680 0.02 . 2 . . . . 19 V HG21 . 11063 1 213 . 1 1 19 19 VAL C C 13 174.360 0.1 . 1 . . . . 19 V C . 11063 1 214 . 1 1 19 19 VAL CA C 13 58.520 0.1 . 1 . . . . 19 V CA . 11063 1 215 . 1 1 19 19 VAL CB C 13 35.800 0.1 . 1 . . . . 19 V CB . 11063 1 216 . 1 1 19 19 VAL CG1 C 13 23.100 0.1 . 1 . . . . 19 V CG1 . 11063 1 217 . 1 1 19 19 VAL CG2 C 13 19.700 0.1 . 1 . . . . 19 V CG2 . 11063 1 218 . 1 1 19 19 VAL N N 15 116.650 0.2 . 1 . . . . 19 V N . 11063 1 219 . 1 1 20 20 VAL H H 1 8.450 0.02 . 1 . . . . 20 V HN . 11063 1 220 . 1 1 20 20 VAL HA H 1 4.630 0.02 . 1 . . . . 20 V HA . 11063 1 221 . 1 1 20 20 VAL HB H 1 1.460 0.02 . 1 . . . . 20 V HB . 11063 1 222 . 1 1 20 20 VAL HG11 H 1 0.520 0.02 . 2 . . . . 20 V HG11 . 11063 1 223 . 1 1 20 20 VAL HG12 H 1 0.520 0.02 . 2 . . . . 20 V HG11 . 11063 1 224 . 1 1 20 20 VAL HG13 H 1 0.520 0.02 . 2 . . . . 20 V HG11 . 11063 1 225 . 1 1 20 20 VAL HG21 H 1 0.090 0.02 . 2 . . . . 20 V HG21 . 11063 1 226 . 1 1 20 20 VAL HG22 H 1 0.090 0.02 . 2 . . . . 20 V HG21 . 11063 1 227 . 1 1 20 20 VAL HG23 H 1 0.090 0.02 . 2 . . . . 20 V HG21 . 11063 1 228 . 1 1 20 20 VAL C C 13 175.410 0.1 . 1 . . . . 20 V C . 11063 1 229 . 1 1 20 20 VAL CA C 13 61.500 0.1 . 1 . . . . 20 V CA . 11063 1 230 . 1 1 20 20 VAL CB C 13 32.300 0.1 . 1 . . . . 20 V CB . 11063 1 231 . 1 1 20 20 VAL CG1 C 13 20.880 0.1 . 1 . . . . 20 V CG1 . 11063 1 232 . 1 1 20 20 VAL CG2 C 13 20.880 0.1 . 1 . . . . 20 V CG2 . 11063 1 233 . 1 1 20 20 VAL N N 15 121.220 0.2 . 1 . . . . 20 V N . 11063 1 234 . 1 1 21 21 LEU H H 1 9.320 0.02 . 1 . . . . 21 L HN . 11063 1 235 . 1 1 21 21 LEU HA H 1 5.330 0.02 . 1 . . . . 21 L HA . 11063 1 236 . 1 1 21 21 LEU HB2 H 1 1.170 0.02 . 2 . . . . 21 L HB1 . 11063 1 237 . 1 1 21 21 LEU HB3 H 1 1.360 0.02 . 2 . . . . 21 L HB2 . 11063 1 238 . 1 1 21 21 LEU HD11 H 1 0.530 0.02 . 2 . . . . 21 L HD11 . 11063 1 239 . 1 1 21 21 LEU HD12 H 1 0.530 0.02 . 2 . . . . 21 L HD11 . 11063 1 240 . 1 1 21 21 LEU HD13 H 1 0.530 0.02 . 2 . . . . 21 L HD11 . 11063 1 241 . 1 1 21 21 LEU HD21 H 1 -0.160 0.02 . 2 . . . . 21 L HD21 . 11063 1 242 . 1 1 21 21 LEU HD22 H 1 -0.160 0.02 . 2 . . . . 21 L HD21 . 11063 1 243 . 1 1 21 21 LEU HD23 H 1 -0.160 0.02 . 2 . . . . 21 L HD21 . 11063 1 244 . 1 1 21 21 LEU HG H 1 1.260 0.02 . 1 . . . . 21 L HG . 11063 1 245 . 1 1 21 21 LEU C C 13 175.390 0.1 . 1 . . . . 21 L C . 11063 1 246 . 1 1 21 21 LEU CA C 13 52.000 0.1 . 1 . . . . 21 L CA . 11063 1 247 . 1 1 21 21 LEU CB C 13 45.600 0.1 . 1 . . . . 21 L CB . 11063 1 248 . 1 1 21 21 LEU CD1 C 13 24.650 0.1 . 1 . . . . 21 L CD1 . 11063 1 249 . 1 1 21 21 LEU CD2 C 13 24.650 0.1 . 1 . . . . 21 L CD2 . 11063 1 250 . 1 1 21 21 LEU CG C 13 26.000 0.1 . 1 . . . . 21 L CG . 11063 1 251 . 1 1 21 21 LEU N N 15 127.730 0.2 . 1 . . . . 21 L N . 11063 1 252 . 1 1 22 22 GLN H H 1 9.740 0.02 . 1 . . . . 22 Q HN . 11063 1 253 . 1 1 22 22 GLN HA H 1 5.780 0.02 . 1 . . . . 22 Q HA . 11063 1 254 . 1 1 22 22 GLN HB2 H 1 1.930 0.02 . 2 . . . . 22 Q HB1 . 11063 1 255 . 1 1 22 22 GLN HB3 H 1 1.930 0.02 . 2 . . . . 22 Q HB2 . 11063 1 256 . 1 1 22 22 GLN HG2 H 1 2.370 0.02 . 2 . . . . 22 Q HG1 . 11063 1 257 . 1 1 22 22 GLN HG3 H 1 2.420 0.02 . 2 . . . . 22 Q HG2 . 11063 1 258 . 1 1 22 22 GLN C C 13 175.510 0.1 . 1 . . . . 22 Q C . 11063 1 259 . 1 1 22 22 GLN CA C 13 53.900 0.1 . 1 . . . . 22 Q CA . 11063 1 260 . 1 1 22 22 GLN CB C 13 32.870 0.1 . 1 . . . . 22 Q CB . 11063 1 261 . 1 1 22 22 GLN CG C 13 33.400 0.1 . 1 . . . . 22 Q CG . 11063 1 262 . 1 1 22 22 GLN N N 15 120.870 0.2 . 1 . . . . 22 Q N . 11063 1 263 . 1 1 23 23 SER H H 1 8.800 0.02 . 1 . . . . 23 S HN . 11063 1 264 . 1 1 23 23 SER HA H 1 4.580 0.02 . 1 . . . . 23 S HA . 11063 1 265 . 1 1 23 23 SER HB2 H 1 2.840 0.02 . 2 . . . . 23 S HB1 . 11063 1 266 . 1 1 23 23 SER HB3 H 1 3.140 0.02 . 2 . . . . 23 S HB2 . 11063 1 267 . 1 1 23 23 SER C C 13 175.660 0.1 . 1 . . . . 23 S C . 11063 1 268 . 1 1 23 23 SER CA C 13 57.700 0.1 . 1 . . . . 23 S CA . 11063 1 269 . 1 1 23 23 SER CB C 13 63.000 0.1 . 1 . . . . 23 S CB . 11063 1 270 . 1 1 23 23 SER N N 15 120.990 0.2 . 1 . . . . 23 S N . 11063 1 271 . 1 1 24 24 GLY H H 1 9.240 0.02 . 1 . . . . 24 G HN . 11063 1 272 . 1 1 24 24 GLY HA2 H 1 3.610 0.02 . 2 . . . . 24 G HA1 . 11063 1 273 . 1 1 24 24 GLY HA3 H 1 3.950 0.02 . 2 . . . . 24 G HA2 . 11063 1 274 . 1 1 24 24 GLY C C 13 174.540 0.1 . 1 . . . . 24 G C . 11063 1 275 . 1 1 24 24 GLY CA C 13 47.000 0.1 . 1 . . . . 24 G CA . 11063 1 276 . 1 1 24 24 GLY N N 15 119.290 0.2 . 1 . . . . 24 G N . 11063 1 277 . 1 1 25 25 ALA H H 1 8.980 0.02 . 1 . . . . 25 A HN . 11063 1 278 . 1 1 25 25 ALA HA H 1 4.370 0.02 . 1 . . . . 25 A HA . 11063 1 279 . 1 1 25 25 ALA HB1 H 1 1.430 0.02 . 1 . . . . 25 A HB1 . 11063 1 280 . 1 1 25 25 ALA HB2 H 1 1.430 0.02 . 1 . . . . 25 A HB1 . 11063 1 281 . 1 1 25 25 ALA HB3 H 1 1.430 0.02 . 1 . . . . 25 A HB1 . 11063 1 282 . 1 1 25 25 ALA C C 13 177.370 0.1 . 1 . . . . 25 A C . 11063 1 283 . 1 1 25 25 ALA CA C 13 52.200 0.1 . 1 . . . . 25 A CA . 11063 1 284 . 1 1 25 25 ALA CB C 13 18.800 0.1 . 1 . . . . 25 A CB . 11063 1 285 . 1 1 25 25 ALA N N 15 129.840 0.2 . 1 . . . . 25 A N . 11063 1 286 . 1 1 26 26 LEU H H 1 8.150 0.02 . 1 . . . . 26 L HN . 11063 1 287 . 1 1 26 26 LEU HA H 1 4.550 0.02 . 1 . . . . 26 L HA . 11063 1 288 . 1 1 26 26 LEU HB2 H 1 1.830 0.02 . 2 . . . . 26 L HB1 . 11063 1 289 . 1 1 26 26 LEU HB3 H 1 1.960 0.02 . 2 . . . . 26 L HB2 . 11063 1 290 . 1 1 26 26 LEU HD11 H 1 1.010 0.02 . 2 . . . . 26 L HD11 . 11063 1 291 . 1 1 26 26 LEU HD12 H 1 1.010 0.02 . 2 . . . . 26 L HD11 . 11063 1 292 . 1 1 26 26 LEU HD13 H 1 1.010 0.02 . 2 . . . . 26 L HD11 . 11063 1 293 . 1 1 26 26 LEU HD21 H 1 1.010 0.02 . 2 . . . . 26 L HD21 . 11063 1 294 . 1 1 26 26 LEU HD22 H 1 1.010 0.02 . 2 . . . . 26 L HD21 . 11063 1 295 . 1 1 26 26 LEU HD23 H 1 1.010 0.02 . 2 . . . . 26 L HD21 . 11063 1 296 . 1 1 26 26 LEU HG H 1 1.750 0.02 . 1 . . . . 26 L HG . 11063 1 297 . 1 1 26 26 LEU C C 13 175.720 0.1 . 1 . . . . 26 L C . 11063 1 298 . 1 1 26 26 LEU CA C 13 55.400 0.1 . 1 . . . . 26 L CA . 11063 1 299 . 1 1 26 26 LEU CB C 13 43.400 0.1 . 1 . . . . 26 L CB . 11063 1 300 . 1 1 26 26 LEU CD1 C 13 24.000 0.1 . 1 . . . . 26 L CD1 . 11063 1 301 . 1 1 26 26 LEU CD2 C 13 24.000 0.1 . 1 . . . . 26 L CD2 . 11063 1 302 . 1 1 26 26 LEU CG C 13 27.000 0.1 . 1 . . . . 26 L CG . 11063 1 303 . 1 1 26 26 LEU N N 15 120.990 0.2 . 1 . . . . 26 L N . 11063 1 304 . 1 1 27 27 GLU H H 1 8.490 0.02 . 1 . . . . 27 E HN . 11063 1 305 . 1 1 27 27 GLU HA H 1 5.560 0.02 . 1 . . . . 27 E HA . 11063 1 306 . 1 1 27 27 GLU HB2 H 1 1.760 0.02 . 2 . . . . 27 E HB1 . 11063 1 307 . 1 1 27 27 GLU HB3 H 1 1.890 0.02 . 2 . . . . 27 E HB2 . 11063 1 308 . 1 1 27 27 GLU HG2 H 1 1.890 0.02 . 2 . . . . 27 E HG1 . 11063 1 309 . 1 1 27 27 GLU HG3 H 1 2.160 0.02 . 2 . . . . 27 E HG2 . 11063 1 310 . 1 1 27 27 GLU C C 13 175.720 0.1 . 1 . . . . 27 E C . 11063 1 311 . 1 1 27 27 GLU CA C 13 54.600 0.1 . 1 . . . . 27 E CA . 11063 1 312 . 1 1 27 27 GLU CB C 13 33.500 0.1 . 1 . . . . 27 E CB . 11063 1 313 . 1 1 27 27 GLU CG C 13 37.000 0.1 . 1 . . . . 27 E CG . 11063 1 314 . 1 1 27 27 GLU N N 15 122.500 0.2 . 1 . . . . 27 E N . 11063 1 315 . 1 1 28 28 MET H H 1 9.180 0.02 . 1 . . . . 28 M HN . 11063 1 316 . 1 1 28 28 MET HA H 1 5.070 0.02 . 1 . . . . 28 M HA . 11063 1 317 . 1 1 28 28 MET HB2 H 1 1.360 0.02 . 2 . . . . 28 M HB1 . 11063 1 318 . 1 1 28 28 MET HB3 H 1 1.580 0.02 . 2 . . . . 28 M HB2 . 11063 1 319 . 1 1 28 28 MET HG2 H 1 1.950 0.02 . 2 . . . . 28 M HG1 . 11063 1 320 . 1 1 28 28 MET HG3 H 1 2.140 0.02 . 2 . . . . 28 M HG2 . 11063 1 321 . 1 1 28 28 MET C C 13 174.410 0.1 . 1 . . . . 28 M C . 11063 1 322 . 1 1 28 28 MET CA C 13 53.700 0.1 . 1 . . . . 28 M CA . 11063 1 323 . 1 1 28 28 MET CB C 13 36.000 0.1 . 1 . . . . 28 M CB . 11063 1 324 . 1 1 28 28 MET CG C 13 31.600 0.1 . 1 . . . . 28 M CG . 11063 1 325 . 1 1 28 28 MET N N 15 121.460 0.2 . 1 . . . . 28 M N . 11063 1 326 . 1 1 29 29 ILE H H 1 9.050 0.02 . 1 . . . . 29 I HN . 11063 1 327 . 1 1 29 29 ILE HA H 1 4.820 0.02 . 1 . . . . 29 I HA . 11063 1 328 . 1 1 29 29 ILE HB H 1 1.640 0.02 . 1 . . . . 29 I HB . 11063 1 329 . 1 1 29 29 ILE HD11 H 1 0.980 0.02 . 1 . . . . 29 I HD11 . 11063 1 330 . 1 1 29 29 ILE HD12 H 1 0.980 0.02 . 1 . . . . 29 I HD11 . 11063 1 331 . 1 1 29 29 ILE HD13 H 1 0.980 0.02 . 1 . . . . 29 I HD11 . 11063 1 332 . 1 1 29 29 ILE HG12 H 1 1.200 0.02 . 1 . . . . 29 I HG11 . 11063 1 333 . 1 1 29 29 ILE HG13 H 1 1.740 0.02 . 1 . . . . 29 I HG12 . 11063 1 334 . 1 1 29 29 ILE HG21 H 1 0.980 0.02 . 1 . . . . 29 I HG21 . 11063 1 335 . 1 1 29 29 ILE HG22 H 1 0.980 0.02 . 1 . . . . 29 I HG21 . 11063 1 336 . 1 1 29 29 ILE HG23 H 1 0.980 0.02 . 1 . . . . 29 I HG21 . 11063 1 337 . 1 1 29 29 ILE C C 13 174.700 0.1 . 1 . . . . 29 I C . 11063 1 338 . 1 1 29 29 ILE CA C 13 60.600 0.1 . 1 . . . . 29 I CA . 11063 1 339 . 1 1 29 29 ILE CB C 13 39.000 0.1 . 1 . . . . 29 I CB . 11063 1 340 . 1 1 29 29 ILE CD1 C 13 14.360 0.1 . 1 . . . . 29 I CD1 . 11063 1 341 . 1 1 29 29 ILE CG1 C 13 28.800 0.1 . 1 . . . . 29 I CG1 . 11063 1 342 . 1 1 29 29 ILE CG2 C 13 16.870 0.1 . 1 . . . . 29 I CG2 . 11063 1 343 . 1 1 29 29 ILE N N 15 122.650 0.2 . 1 . . . . 29 I N . 11063 1 344 . 1 1 30 30 ALA H H 1 9.290 0.02 . 1 . . . . 30 A HN . 11063 1 345 . 1 1 30 30 ALA HA H 1 5.010 0.02 . 1 . . . . 30 A HA . 11063 1 346 . 1 1 30 30 ALA HB1 H 1 0.950 0.02 . 1 . . . . 30 A HB1 . 11063 1 347 . 1 1 30 30 ALA HB2 H 1 0.950 0.02 . 1 . . . . 30 A HB1 . 11063 1 348 . 1 1 30 30 ALA HB3 H 1 0.950 0.02 . 1 . . . . 30 A HB1 . 11063 1 349 . 1 1 30 30 ALA C C 13 175.080 0.1 . 1 . . . . 30 A C . 11063 1 350 . 1 1 30 30 ALA CA C 13 50.010 0.1 . 1 . . . . 30 A CA . 11063 1 351 . 1 1 30 30 ALA CB C 13 22.800 0.1 . 1 . . . . 30 A CB . 11063 1 352 . 1 1 30 30 ALA N N 15 129.480 0.2 . 1 . . . . 30 A N . 11063 1 353 . 1 1 31 31 GLU H H 1 8.400 0.02 . 1 . . . . 31 E HN . 11063 1 354 . 1 1 31 31 GLU HA H 1 5.020 0.02 . 1 . . . . 31 E HA . 11063 1 355 . 1 1 31 31 GLU HB2 H 1 1.890 0.02 . 2 . . . . 31 E HB1 . 11063 1 356 . 1 1 31 31 GLU HB3 H 1 1.890 0.02 . 2 . . . . 31 E HB2 . 11063 1 357 . 1 1 31 31 GLU HG2 H 1 2.040 0.02 . 2 . . . . 31 E HG1 . 11063 1 358 . 1 1 31 31 GLU HG3 H 1 2.290 0.02 . 2 . . . . 31 E HG2 . 11063 1 359 . 1 1 31 31 GLU C C 13 175.230 0.1 . 1 . . . . 31 E C . 11063 1 360 . 1 1 31 31 GLU CA C 13 54.700 0.1 . 1 . . . . 31 E CA . 11063 1 361 . 1 1 31 31 GLU CB C 13 31.400 0.1 . 1 . . . . 31 E CB . 11063 1 362 . 1 1 31 31 GLU CG C 13 36.830 0.1 . 1 . . . . 31 E CG . 11063 1 363 . 1 1 31 31 GLU N N 15 119.460 0.2 . 1 . . . . 31 E N . 11063 1 364 . 1 1 32 32 ILE H H 1 8.930 0.02 . 1 . . . . 32 I HN . 11063 1 365 . 1 1 32 32 ILE HA H 1 4.660 0.02 . 1 . . . . 32 I HA . 11063 1 366 . 1 1 32 32 ILE HB H 1 1.870 0.02 . 1 . . . . 32 I HB . 11063 1 367 . 1 1 32 32 ILE HD11 H 1 0.510 0.02 . 1 . . . . 32 I HD11 . 11063 1 368 . 1 1 32 32 ILE HD12 H 1 0.510 0.02 . 1 . . . . 32 I HD11 . 11063 1 369 . 1 1 32 32 ILE HD13 H 1 0.510 0.02 . 1 . . . . 32 I HD11 . 11063 1 370 . 1 1 32 32 ILE HG12 H 1 1.150 0.02 . 1 . . . . 32 I HG11 . 11063 1 371 . 1 1 32 32 ILE HG13 H 1 1.270 0.02 . 1 . . . . 32 I HG12 . 11063 1 372 . 1 1 32 32 ILE HG21 H 1 0.870 0.02 . 1 . . . . 32 I HG21 . 11063 1 373 . 1 1 32 32 ILE HG22 H 1 0.870 0.02 . 1 . . . . 32 I HG21 . 11063 1 374 . 1 1 32 32 ILE HG23 H 1 0.870 0.02 . 1 . . . . 32 I HG21 . 11063 1 375 . 1 1 32 32 ILE C C 13 175.160 0.1 . 1 . . . . 32 I C . 11063 1 376 . 1 1 32 32 ILE CA C 13 59.100 0.1 . 1 . . . . 32 I CA . 11063 1 377 . 1 1 32 32 ILE CB C 13 39.330 0.1 . 1 . . . . 32 I CB . 11063 1 378 . 1 1 32 32 ILE CD1 C 13 12.500 0.1 . 1 . . . . 32 I CD1 . 11063 1 379 . 1 1 32 32 ILE CG1 C 13 27.280 0.1 . 1 . . . . 32 I CG1 . 11063 1 380 . 1 1 32 32 ILE CG2 C 13 18.260 0.1 . 1 . . . . 32 I CG2 . 11063 1 381 . 1 1 32 32 ILE N N 15 123.570 0.2 . 1 . . . . 32 I N . 11063 1 382 . 1 1 33 33 GLU H H 1 8.910 0.02 . 1 . . . . 33 E HN . 11063 1 383 . 1 1 33 33 GLU HA H 1 4.670 0.02 . 1 . . . . 33 E HA . 11063 1 384 . 1 1 33 33 GLU HB2 H 1 1.900 0.02 . 2 . . . . 33 E HB1 . 11063 1 385 . 1 1 33 33 GLU HB3 H 1 2.030 0.02 . 2 . . . . 33 E HB2 . 11063 1 386 . 1 1 33 33 GLU HG2 H 1 2.040 0.02 . 2 . . . . 33 E HG1 . 11063 1 387 . 1 1 33 33 GLU HG3 H 1 2.200 0.02 . 2 . . . . 33 E HG2 . 11063 1 388 . 1 1 33 33 GLU C C 13 175.070 0.1 . 1 . . . . 33 E C . 11063 1 389 . 1 1 33 33 GLU CA C 13 55.300 0.1 . 1 . . . . 33 E CA . 11063 1 390 . 1 1 33 33 GLU CB C 13 31.400 0.1 . 1 . . . . 33 E CB . 11063 1 391 . 1 1 33 33 GLU CG C 13 36.280 0.1 . 1 . . . . 33 E CG . 11063 1 392 . 1 1 33 33 GLU N N 15 127.550 0.2 . 1 . . . . 33 E N . 11063 1 393 . 1 1 34 34 ALA H H 1 8.580 0.02 . 1 . . . . 34 A HN . 11063 1 394 . 1 1 34 34 ALA HA H 1 4.220 0.02 . 1 . . . . 34 A HA . 11063 1 395 . 1 1 34 34 ALA HB1 H 1 1.380 0.02 . 1 . . . . 34 A HB1 . 11063 1 396 . 1 1 34 34 ALA HB2 H 1 1.380 0.02 . 1 . . . . 34 A HB1 . 11063 1 397 . 1 1 34 34 ALA HB3 H 1 1.380 0.02 . 1 . . . . 34 A HB1 . 11063 1 398 . 1 1 34 34 ALA C C 13 176.040 0.1 . 1 . . . . 34 A C . 11063 1 399 . 1 1 34 34 ALA CA C 13 52.760 0.1 . 1 . . . . 34 A CA . 11063 1 400 . 1 1 34 34 ALA CB C 13 19.200 0.1 . 1 . . . . 34 A CB . 11063 1 401 . 1 1 34 34 ALA N N 15 126.790 0.2 . 1 . . . . 34 A N . 11063 1 402 . 1 1 35 35 CYS H H 1 8.620 0.02 . 1 . . . . 35 C HN . 11063 1 403 . 1 1 35 35 CYS HA H 1 4.550 0.02 . 1 . . . . 35 C HA . 11063 1 404 . 1 1 35 35 CYS HB2 H 1 2.870 0.02 . 2 . . . . 35 C HB1 . 11063 1 405 . 1 1 35 35 CYS HB3 H 1 3.010 0.02 . 2 . . . . 35 C HB2 . 11063 1 406 . 1 1 35 35 CYS C C 13 174.670 0.1 . 1 . . . . 35 C C . 11063 1 407 . 1 1 35 35 CYS CA C 13 58.530 0.1 . 1 . . . . 35 C CA . 11063 1 408 . 1 1 35 35 CYS CB C 13 27.600 0.1 . 1 . . . . 35 C CB . 11063 1 409 . 1 1 35 35 CYS N N 15 118.350 0.2 . 1 . . . . 35 C N . 11063 1 410 . 1 1 36 36 ARG H H 1 8.900 0.02 . 1 . . . . 36 R HN . 11063 1 411 . 1 1 36 36 ARG HA H 1 4.200 0.02 . 1 . . . . 36 R HA . 11063 1 412 . 1 1 36 36 ARG HB2 H 1 1.880 0.02 . 2 . . . . 36 R HB1 . 11063 1 413 . 1 1 36 36 ARG HB3 H 1 2.010 0.02 . 2 . . . . 36 R HB2 . 11063 1 414 . 1 1 36 36 ARG HD2 H 1 3.220 0.02 . 2 . . . . 36 R HD2 . 11063 1 415 . 1 1 36 36 ARG HG2 H 1 1.630 0.02 . 2 . . . . 36 R HG1 . 11063 1 416 . 1 1 36 36 ARG HG3 H 1 1.630 0.02 . 2 . . . . 36 R HG2 . 11063 1 417 . 1 1 36 36 ARG C C 13 175.530 0.1 . 1 . . . . 36 R C . 11063 1 418 . 1 1 36 36 ARG CA C 13 56.350 0.1 . 1 . . . . 36 R CA . 11063 1 419 . 1 1 36 36 ARG CB C 13 29.260 0.1 . 1 . . . . 36 R CB . 11063 1 420 . 1 1 36 36 ARG CD C 13 43.150 0.1 . 1 . . . . 36 R CD . 11063 1 421 . 1 1 36 36 ARG CG C 13 27.500 0.1 . 1 . . . . 36 R CG . 11063 1 422 . 1 1 36 36 ARG N N 15 122.450 0.2 . 1 . . . . 36 R N . 11063 1 423 . 1 1 37 37 LEU H H 1 7.700 0.02 . 1 . . . . 37 L HN . 11063 1 424 . 1 1 37 37 LEU HA H 1 4.430 0.02 . 1 . . . . 37 L HA . 11063 1 425 . 1 1 37 37 LEU HB2 H 1 1.310 0.02 . 2 . . . . 37 L HB1 . 11063 1 426 . 1 1 37 37 LEU HB3 H 1 1.480 0.02 . 2 . . . . 37 L HB2 . 11063 1 427 . 1 1 37 37 LEU HD11 H 1 0.790 0.02 . 2 . . . . 37 L HD11 . 11063 1 428 . 1 1 37 37 LEU HD12 H 1 0.790 0.02 . 2 . . . . 37 L HD11 . 11063 1 429 . 1 1 37 37 LEU HD13 H 1 0.790 0.02 . 2 . . . . 37 L HD11 . 11063 1 430 . 1 1 37 37 LEU HD21 H 1 0.790 0.02 . 2 . . . . 37 L HD21 . 11063 1 431 . 1 1 37 37 LEU HD22 H 1 0.790 0.02 . 2 . . . . 37 L HD21 . 11063 1 432 . 1 1 37 37 LEU HD23 H 1 0.790 0.02 . 2 . . . . 37 L HD21 . 11063 1 433 . 1 1 37 37 LEU HG H 1 1.600 0.02 . 1 . . . . 37 L HG . 11063 1 434 . 1 1 37 37 LEU C C 13 175.500 0.1 . 1 . . . . 37 L C . 11063 1 435 . 1 1 37 37 LEU CA C 13 54.000 0.1 . 1 . . . . 37 L CA . 11063 1 436 . 1 1 37 37 LEU CB C 13 43.210 0.1 . 1 . . . . 37 L CB . 11063 1 437 . 1 1 37 37 LEU CD1 C 13 23.500 0.1 . 1 . . . . 37 L CD1 . 11063 1 438 . 1 1 37 37 LEU CD2 C 13 23.500 0.1 . 1 . . . . 37 L CD2 . 11063 1 439 . 1 1 37 37 LEU CG C 13 26.800 0.1 . 1 . . . . 37 L CG . 11063 1 440 . 1 1 37 37 LEU N N 15 120.400 0.2 . 1 . . . . 37 L N . 11063 1 441 . 1 1 38 38 ARG H H 1 8.360 0.02 . 1 . . . . 38 R HN . 11063 1 442 . 1 1 38 38 ARG HA H 1 4.450 0.02 . 1 . . . . 38 R HA . 11063 1 443 . 1 1 38 38 ARG HB2 H 1 1.680 0.02 . 2 . . . . 38 R HB1 . 11063 1 444 . 1 1 38 38 ARG HB3 H 1 1.750 0.02 . 2 . . . . 38 R HB2 . 11063 1 445 . 1 1 38 38 ARG HD2 H 1 3.180 0.02 . 2 . . . . 38 R HD2 . 11063 1 446 . 1 1 38 38 ARG HG2 H 1 1.500 0.02 . 2 . . . . 38 R HG1 . 11063 1 447 . 1 1 38 38 ARG HG3 H 1 1.520 0.02 . 2 . . . . 38 R HG2 . 11063 1 448 . 1 1 38 38 ARG C C 13 175.250 0.1 . 1 . . . . 38 R C . 11063 1 449 . 1 1 38 38 ARG CA C 13 54.550 0.1 . 1 . . . . 38 R CA . 11063 1 450 . 1 1 38 38 ARG CB C 13 30.400 0.1 . 1 . . . . 38 R CB . 11063 1 451 . 1 1 38 38 ARG CD C 13 43.300 0.1 . 1 . . . . 38 R CD . 11063 1 452 . 1 1 38 38 ARG CG C 13 26.800 0.1 . 1 . . . . 38 R CG . 11063 1 453 . 1 1 38 38 ARG N N 15 122.500 0.2 . 1 . . . . 38 R N . 11063 1 454 . 1 1 39 39 LEU H H 1 8.390 0.02 . 1 . . . . 39 L HN . 11063 1 455 . 1 1 39 39 LEU HA H 1 4.470 0.02 . 1 . . . . 39 L HA . 11063 1 456 . 1 1 39 39 LEU HB2 H 1 1.260 0.02 . 2 . . . . 39 L HB1 . 11063 1 457 . 1 1 39 39 LEU HB3 H 1 1.580 0.02 . 2 . . . . 39 L HB2 . 11063 1 458 . 1 1 39 39 LEU HD11 H 1 0.730 0.02 . 2 . . . . 39 L HD11 . 11063 1 459 . 1 1 39 39 LEU HD12 H 1 0.730 0.02 . 2 . . . . 39 L HD11 . 11063 1 460 . 1 1 39 39 LEU HD13 H 1 0.730 0.02 . 2 . . . . 39 L HD11 . 11063 1 461 . 1 1 39 39 LEU HD21 H 1 0.730 0.02 . 2 . . . . 39 L HD21 . 11063 1 462 . 1 1 39 39 LEU HD22 H 1 0.730 0.02 . 2 . . . . 39 L HD21 . 11063 1 463 . 1 1 39 39 LEU HD23 H 1 0.730 0.02 . 2 . . . . 39 L HD21 . 11063 1 464 . 1 1 39 39 LEU HG H 1 1.610 0.02 . 1 . . . . 39 L HG . 11063 1 465 . 1 1 39 39 LEU C C 13 175.370 0.1 . 1 . . . . 39 L C . 11063 1 466 . 1 1 39 39 LEU CA C 13 54.100 0.1 . 1 . . . . 39 L CA . 11063 1 467 . 1 1 39 39 LEU CB C 13 43.900 0.1 . 1 . . . . 39 L CB . 11063 1 468 . 1 1 39 39 LEU CD1 C 13 24.900 0.1 . 1 . . . . 39 L CD1 . 11063 1 469 . 1 1 39 39 LEU CD2 C 13 24.900 0.1 . 1 . . . . 39 L CD2 . 11063 1 470 . 1 1 39 39 LEU CG C 13 28.100 0.1 . 1 . . . . 39 L CG . 11063 1 471 . 1 1 39 39 LEU N N 15 126.140 0.2 . 1 . . . . 39 L N . 11063 1 472 . 1 1 40 40 ARG H H 1 9.100 0.02 . 1 . . . . 40 R HN . 11063 1 473 . 1 1 40 40 ARG HA H 1 4.510 0.02 . 1 . . . . 40 R HA . 11063 1 474 . 1 1 40 40 ARG HB2 H 1 1.660 0.02 . 2 . . . . 40 R HB1 . 11063 1 475 . 1 1 40 40 ARG HB3 H 1 1.750 0.02 . 2 . . . . 40 R HB2 . 11063 1 476 . 1 1 40 40 ARG HD2 H 1 3.130 0.02 . 2 . . . . 40 R HD1 . 11063 1 477 . 1 1 40 40 ARG HD3 H 1 3.180 0.02 . 2 . . . . 40 R HD2 . 11063 1 478 . 1 1 40 40 ARG HG2 H 1 1.500 0.02 . 2 . . . . 40 R HG1 . 11063 1 479 . 1 1 40 40 ARG HG3 H 1 1.570 0.02 . 2 . . . . 40 R HG2 . 11063 1 480 . 1 1 40 40 ARG C C 13 175.100 0.1 . 1 . . . . 40 R C . 11063 1 481 . 1 1 40 40 ARG CA C 13 53.600 0.1 . 1 . . . . 40 R CA . 11063 1 482 . 1 1 40 40 ARG CB C 13 33.600 0.1 . 1 . . . . 40 R CB . 11063 1 483 . 1 1 40 40 ARG CD C 13 43.200 0.1 . 1 . . . . 40 R CD . 11063 1 484 . 1 1 40 40 ARG CG C 13 26.700 0.1 . 1 . . . . 40 R CG . 11063 1 485 . 1 1 40 40 ARG N N 15 120.340 0.2 . 1 . . . . 40 R N . 11063 1 486 . 1 1 41 41 GLU H H 1 8.730 0.02 . 1 . . . . 41 E HN . 11063 1 487 . 1 1 41 41 GLU HA H 1 3.680 0.02 . 1 . . . . 41 E HA . 11063 1 488 . 1 1 41 41 GLU HB2 H 1 1.910 0.02 . 2 . . . . 41 E HB1 . 11063 1 489 . 1 1 41 41 GLU HB3 H 1 1.910 0.02 . 2 . . . . 41 E HB2 . 11063 1 490 . 1 1 41 41 GLU HG2 H 1 2.240 0.02 . 2 . . . . 41 E HG1 . 11063 1 491 . 1 1 41 41 GLU HG3 H 1 2.340 0.02 . 2 . . . . 41 E HG2 . 11063 1 492 . 1 1 41 41 GLU C C 13 177.760 0.1 . 1 . . . . 41 E C . 11063 1 493 . 1 1 41 41 GLU CA C 13 58.290 0.1 . 1 . . . . 41 E CA . 11063 1 494 . 1 1 41 41 GLU CB C 13 28.800 0.1 . 1 . . . . 41 E CB . 11063 1 495 . 1 1 41 41 GLU CG C 13 36.400 0.1 . 1 . . . . 41 E CG . 11063 1 496 . 1 1 41 41 GLU N N 15 120.340 0.2 . 1 . . . . 41 E N . 11063 1 497 . 1 1 42 42 GLY H H 1 9.450 0.02 . 1 . . . . 42 G HN . 11063 1 498 . 1 1 42 42 GLY HA2 H 1 3.760 0.02 . 2 . . . . 42 G HA1 . 11063 1 499 . 1 1 42 42 GLY HA3 H 1 4.510 0.02 . 2 . . . . 42 G HA2 . 11063 1 500 . 1 1 42 42 GLY C C 13 174.790 0.1 . 1 . . . . 42 G C . 11063 1 501 . 1 1 42 42 GLY CA C 13 44.600 0.1 . 1 . . . . 42 G CA . 11063 1 502 . 1 1 42 42 GLY N N 15 113.900 0.2 . 1 . . . . 42 G N . 11063 1 503 . 1 1 43 43 ASP H H 1 8.080 0.02 . 1 . . . . 43 D HN . 11063 1 504 . 1 1 43 43 ASP HA H 1 4.890 0.02 . 1 . . . . 43 D HA . 11063 1 505 . 1 1 43 43 ASP HB2 H 1 2.430 0.02 . 2 . . . . 43 D HB1 . 11063 1 506 . 1 1 43 43 ASP HB3 H 1 2.780 0.02 . 2 . . . . 43 D HB2 . 11063 1 507 . 1 1 43 43 ASP C C 13 174.200 0.1 . 1 . . . . 43 D C . 11063 1 508 . 1 1 43 43 ASP CA C 13 55.640 0.1 . 1 . . . . 43 D CA . 11063 1 509 . 1 1 43 43 ASP CB C 13 42.060 0.1 . 1 . . . . 43 D CB . 11063 1 510 . 1 1 43 43 ASP N N 15 121.520 0.2 . 1 . . . . 43 D N . 11063 1 511 . 1 1 44 44 LYS H H 1 8.490 0.02 . 1 . . . . 44 K HN . 11063 1 512 . 1 1 44 44 LYS HA H 1 4.740 0.02 . 1 . . . . 44 K HA . 11063 1 513 . 1 1 44 44 LYS HB2 H 1 1.350 0.02 . 2 . . . . 44 K HB1 . 11063 1 514 . 1 1 44 44 LYS HB3 H 1 1.570 0.02 . 2 . . . . 44 K HB2 . 11063 1 515 . 1 1 44 44 LYS HD2 H 1 1.340 0.02 . 2 . . . . 44 K HD1 . 11063 1 516 . 1 1 44 44 LYS HD3 H 1 1.580 0.02 . 2 . . . . 44 K HD2 . 11063 1 517 . 1 1 44 44 LYS HE2 H 1 2.800 0.02 . 2 . . . . 44 K HE2 . 11063 1 518 . 1 1 44 44 LYS HG2 H 1 1.150 0.02 . 2 . . . . 44 K HG1 . 11063 1 519 . 1 1 44 44 LYS HG3 H 1 1.230 0.02 . 2 . . . . 44 K HG2 . 11063 1 520 . 1 1 44 44 LYS C C 13 175.270 0.1 . 1 . . . . 44 K C . 11063 1 521 . 1 1 44 44 LYS CA C 13 53.300 0.1 . 1 . . . . 44 K CA . 11063 1 522 . 1 1 44 44 LYS CB C 13 35.700 0.1 . 1 . . . . 44 K CB . 11063 1 523 . 1 1 44 44 LYS CD C 13 28.900 0.1 . 1 . . . . 44 K CD . 11063 1 524 . 1 1 44 44 LYS CE C 13 41.900 0.1 . 1 . . . . 44 K CE . 11063 1 525 . 1 1 44 44 LYS CG C 13 24.500 0.1 . 1 . . . . 44 K CG . 11063 1 526 . 1 1 44 44 LYS N N 15 120.500 0.2 . 1 . . . . 44 K N . 11063 1 527 . 1 1 45 45 LEU H H 1 9.500 0.02 . 1 . . . . 45 L HN . 11063 1 528 . 1 1 45 45 LEU HA H 1 5.370 0.02 . 1 . . . . 45 L HA . 11063 1 529 . 1 1 45 45 LEU HB2 H 1 1.290 0.02 . 2 . . . . 45 L HB1 . 11063 1 530 . 1 1 45 45 LEU HB3 H 1 1.620 0.02 . 2 . . . . 45 L HB2 . 11063 1 531 . 1 1 45 45 LEU HD11 H 1 0.490 0.02 . 2 . . . . 45 L HD11 . 11063 1 532 . 1 1 45 45 LEU HD12 H 1 0.490 0.02 . 2 . . . . 45 L HD11 . 11063 1 533 . 1 1 45 45 LEU HD13 H 1 0.490 0.02 . 2 . . . . 45 L HD11 . 11063 1 534 . 1 1 45 45 LEU HD21 H 1 0.420 0.02 . 2 . . . . 45 L HD21 . 11063 1 535 . 1 1 45 45 LEU HD22 H 1 0.420 0.02 . 2 . . . . 45 L HD21 . 11063 1 536 . 1 1 45 45 LEU HD23 H 1 0.420 0.02 . 2 . . . . 45 L HD21 . 11063 1 537 . 1 1 45 45 LEU HG H 1 1.380 0.02 . 1 . . . . 45 L HG . 11063 1 538 . 1 1 45 45 LEU C C 13 176.080 0.1 . 1 . . . . 45 L C . 11063 1 539 . 1 1 45 45 LEU CA C 13 53.340 0.1 . 1 . . . . 45 L CA . 11063 1 540 . 1 1 45 45 LEU CB C 13 43.350 0.1 . 1 . . . . 45 L CB . 11063 1 541 . 1 1 45 45 LEU CD1 C 13 24.800 0.1 . 1 . . . . 45 L CD1 . 11063 1 542 . 1 1 45 45 LEU CD2 C 13 24.800 0.1 . 1 . . . . 45 L CD2 . 11063 1 543 . 1 1 45 45 LEU CG C 13 28.000 0.1 . 1 . . . . 45 L CG . 11063 1 544 . 1 1 45 45 LEU N N 15 126.700 0.2 . 1 . . . . 45 L N . 11063 1 545 . 1 1 46 46 THR H H 1 8.850 0.02 . 1 . . . . 46 T HN . 11063 1 546 . 1 1 46 46 THR HA H 1 5.110 0.02 . 1 . . . . 46 T HA . 11063 1 547 . 1 1 46 46 THR HB H 1 4.090 0.02 . 1 . . . . 46 T HB . 11063 1 548 . 1 1 46 46 THR HG21 H 1 1.280 0.02 . 1 . . . . 46 T HG21 . 11063 1 549 . 1 1 46 46 THR HG22 H 1 1.280 0.02 . 1 . . . . 46 T HG21 . 11063 1 550 . 1 1 46 46 THR HG23 H 1 1.280 0.02 . 1 . . . . 46 T HG21 . 11063 1 551 . 1 1 46 46 THR CA C 13 58.860 0.1 . 1 . . . . 46 T CA . 11063 1 552 . 1 1 46 46 THR CB C 13 71.000 0.1 . 1 . . . . 46 T CB . 11063 1 553 . 1 1 46 46 THR CG2 C 13 21.000 0.1 . 1 . . . . 46 T CG2 . 11063 1 554 . 1 1 46 46 THR N N 15 118.640 0.2 . 1 . . . . 46 T N . 11063 1 555 . 1 1 47 47 PRO HA H 1 3.800 0.02 . 1 . . . . 47 P HA . 11063 1 556 . 1 1 47 47 PRO HB2 H 1 1.770 0.02 . 2 . . . . 47 P HB1 . 11063 1 557 . 1 1 47 47 PRO HB3 H 1 1.930 0.02 . 2 . . . . 47 P HB2 . 11063 1 558 . 1 1 47 47 PRO HG2 H 1 1.580 0.02 . 2 . . . . 47 P HG2 . 11063 1 559 . 1 1 47 47 PRO C C 13 176.230 0.1 . 1 . . . . 47 P C . 11063 1 560 . 1 1 47 47 PRO CA C 13 63.500 0.1 . 1 . . . . 47 P CA . 11063 1 561 . 1 1 47 47 PRO CB C 13 31.800 0.1 . 1 . . . . 47 P CB . 11063 1 562 . 1 1 48 48 LEU H H 1 8.320 0.02 . 1 . . . . 48 L HN . 11063 1 563 . 1 1 48 48 LEU HA H 1 4.520 0.02 . 1 . . . . 48 L HA . 11063 1 564 . 1 1 48 48 LEU HB2 H 1 1.580 0.02 . 2 . . . . 48 L HB1 . 11063 1 565 . 1 1 48 48 LEU HB3 H 1 1.470 0.02 . 2 . . . . 48 L HB2 . 11063 1 566 . 1 1 48 48 LEU HD11 H 1 0.790 0.02 . 2 . . . . 48 L HD11 . 11063 1 567 . 1 1 48 48 LEU HD12 H 1 0.790 0.02 . 2 . . . . 48 L HD11 . 11063 1 568 . 1 1 48 48 LEU HD13 H 1 0.790 0.02 . 2 . . . . 48 L HD11 . 11063 1 569 . 1 1 48 48 LEU HD21 H 1 0.830 0.02 . 2 . . . . 48 L HD21 . 11063 1 570 . 1 1 48 48 LEU HD22 H 1 0.830 0.02 . 2 . . . . 48 L HD21 . 11063 1 571 . 1 1 48 48 LEU HD23 H 1 0.830 0.02 . 2 . . . . 48 L HD21 . 11063 1 572 . 1 1 48 48 LEU HG H 1 1.540 0.02 . 1 . . . . 48 L HG . 11063 1 573 . 1 1 48 48 LEU C C 13 176.540 0.1 . 1 . . . . 48 L C . 11063 1 574 . 1 1 48 48 LEU CA C 13 53.600 0.1 . 1 . . . . 48 L CA . 11063 1 575 . 1 1 48 48 LEU CB C 13 43.400 0.1 . 1 . . . . 48 L CB . 11063 1 576 . 1 1 48 48 LEU CD1 C 13 23.000 0.1 . 1 . . . . 48 L CD1 . 11063 1 577 . 1 1 48 48 LEU CD2 C 13 24.700 0.1 . 1 . . . . 48 L CD2 . 11063 1 578 . 1 1 48 48 LEU CG C 13 26.800 0.1 . 1 . . . . 48 L CG . 11063 1 579 . 1 1 48 48 LEU N N 15 123.100 0.2 . 1 . . . . 48 L N . 11063 1 580 . 1 1 49 49 ALA H H 1 7.900 0.02 . 1 . . . . 49 A HN . 11063 1 581 . 1 1 49 49 ALA HA H 1 4.220 0.02 . 1 . . . . 49 A HA . 11063 1 582 . 1 1 49 49 ALA HB1 H 1 1.380 0.02 . 1 . . . . 49 A HB1 . 11063 1 583 . 1 1 49 49 ALA HB2 H 1 1.380 0.02 . 1 . . . . 49 A HB1 . 11063 1 584 . 1 1 49 49 ALA HB3 H 1 1.380 0.02 . 1 . . . . 49 A HB1 . 11063 1 585 . 1 1 49 49 ALA C C 13 177.290 0.1 . 1 . . . . 49 A C . 11063 1 586 . 1 1 49 49 ALA CA C 13 52.700 0.1 . 1 . . . . 49 A CA . 11063 1 587 . 1 1 49 49 ALA CB C 13 19.250 0.1 . 1 . . . . 49 A CB . 11063 1 588 . 1 1 49 49 ALA N N 15 120.640 0.2 . 1 . . . . 49 A N . 11063 1 589 . 1 1 50 50 ASP H H 1 8.460 0.02 . 1 . . . . 50 D HN . 11063 1 590 . 1 1 50 50 ASP HA H 1 4.350 0.02 . 1 . . . . 50 D HA . 11063 1 591 . 1 1 50 50 ASP HB2 H 1 2.670 0.02 . 2 . . . . 50 D HB1 . 11063 1 592 . 1 1 50 50 ASP HB3 H 1 2.800 0.02 . 2 . . . . 50 D HB2 . 11063 1 593 . 1 1 50 50 ASP C C 13 175.530 0.1 . 1 . . . . 50 D C . 11063 1 594 . 1 1 50 50 ASP CA C 13 54.500 0.1 . 1 . . . . 50 D CA . 11063 1 595 . 1 1 50 50 ASP CB C 13 39.500 0.1 . 1 . . . . 50 D CB . 11063 1 596 . 1 1 50 50 ASP N N 15 117.650 0.2 . 1 . . . . 50 D N . 11063 1 597 . 1 1 51 51 ALA H H 1 8.280 0.02 . 1 . . . . 51 A HN . 11063 1 598 . 1 1 51 51 ALA HA H 1 4.150 0.02 . 1 . . . . 51 A HA . 11063 1 599 . 1 1 51 51 ALA HB1 H 1 1.570 0.02 . 1 . . . . 51 A HB1 . 11063 1 600 . 1 1 51 51 ALA HB2 H 1 1.570 0.02 . 1 . . . . 51 A HB1 . 11063 1 601 . 1 1 51 51 ALA HB3 H 1 1.570 0.02 . 1 . . . . 51 A HB1 . 11063 1 602 . 1 1 51 51 ALA C C 13 176.390 0.1 . 1 . . . . 51 A C . 11063 1 603 . 1 1 51 51 ALA CA C 13 53.330 0.1 . 1 . . . . 51 A CA . 11063 1 604 . 1 1 51 51 ALA CB C 13 17.300 0.1 . 1 . . . . 51 A CB . 11063 1 605 . 1 1 51 51 ALA N N 15 118.190 0.2 . 1 . . . . 51 A N . 11063 1 606 . 1 1 52 52 ARG H H 1 7.560 0.02 . 1 . . . . 52 R HN . 11063 1 607 . 1 1 52 52 ARG HA H 1 4.960 0.02 . 1 . . . . 52 R HA . 11063 1 608 . 1 1 52 52 ARG HB2 H 1 1.750 0.02 . 2 . . . . 52 R HB1 . 11063 1 609 . 1 1 52 52 ARG HB3 H 1 1.920 0.02 . 2 . . . . 52 R HB2 . 11063 1 610 . 1 1 52 52 ARG HD2 H 1 3.220 0.02 . 2 . . . . 52 R HD1 . 11063 1 611 . 1 1 52 52 ARG HD3 H 1 3.120 0.02 . 2 . . . . 52 R HD2 . 11063 1 612 . 1 1 52 52 ARG HG2 H 1 1.510 0.02 . 2 . . . . 52 R HG2 . 11063 1 613 . 1 1 52 52 ARG C C 13 175.294 0.1 . 1 . . . . 52 R C . 11063 1 614 . 1 1 52 52 ARG CA C 13 55.500 0.1 . 1 . . . . 52 R CA . 11063 1 615 . 1 1 52 52 ARG CB C 13 32.700 0.1 . 1 . . . . 52 R CB . 11063 1 616 . 1 1 52 52 ARG CD C 13 43.220 0.1 . 1 . . . . 52 R CD . 11063 1 617 . 1 1 52 52 ARG CG C 13 28.400 0.1 . 1 . . . . 52 R CG . 11063 1 618 . 1 1 52 52 ARG N N 15 117.000 0.2 . 1 . . . . 52 R N . 11063 1 619 . 1 1 53 53 TYR H H 1 9.074 0.02 . 1 . . . . 53 Y HN . 11063 1 620 . 1 1 53 53 TYR HA H 1 5.110 0.02 . 1 . . . . 53 Y HA . 11063 1 621 . 1 1 53 53 TYR HB2 H 1 2.510 0.02 . 2 . . . . 53 Y HB1 . 11063 1 622 . 1 1 53 53 TYR HB3 H 1 2.630 0.02 . 2 . . . . 53 Y HB2 . 11063 1 623 . 1 1 53 53 TYR C C 13 174.790 0.1 . 1 . . . . 53 Y C . 11063 1 624 . 1 1 53 53 TYR CA C 13 56.560 0.1 . 1 . . . . 53 Y CA . 11063 1 625 . 1 1 53 53 TYR CB C 13 42.560 0.1 . 1 . . . . 53 Y CB . 11063 1 626 . 1 1 53 53 TYR N N 15 119.580 0.2 . 1 . . . . 53 Y N . 11063 1 627 . 1 1 54 54 CYS H H 1 9.510 0.02 . 1 . . . . 54 C HN . 11063 1 628 . 1 1 54 54 CYS HA H 1 5.570 0.02 . 1 . . . . 54 C HA . 11063 1 629 . 1 1 54 54 CYS HB2 H 1 2.570 0.02 . 2 . . . . 54 C HB1 . 11063 1 630 . 1 1 54 54 CYS HB3 H 1 3.230 0.02 . 2 . . . . 54 C HB2 . 11063 1 631 . 1 1 54 54 CYS C C 13 173.260 0.1 . 1 . . . . 54 C C . 11063 1 632 . 1 1 54 54 CYS CA C 13 54.970 0.1 . 1 . . . . 54 C CA . 11063 1 633 . 1 1 54 54 CYS CB C 13 30.600 0.1 . 1 . . . . 54 C CB . 11063 1 634 . 1 1 54 54 CYS N N 15 116.360 0.2 . 1 . . . . 54 C N . 11063 1 635 . 1 1 55 55 LEU H H 1 8.300 0.02 . 1 . . . . 55 L HN . 11063 1 636 . 1 1 55 55 LEU HA H 1 4.890 0.02 . 1 . . . . 55 L HA . 11063 1 637 . 1 1 55 55 LEU HB2 H 1 1.060 0.02 . 2 . . . . 55 L HB1 . 11063 1 638 . 1 1 55 55 LEU HB3 H 1 1.990 0.02 . 2 . . . . 55 L HB2 . 11063 1 639 . 1 1 55 55 LEU HD11 H 1 0.840 0.02 . 2 . . . . 55 L HD11 . 11063 1 640 . 1 1 55 55 LEU HD12 H 1 0.840 0.02 . 2 . . . . 55 L HD11 . 11063 1 641 . 1 1 55 55 LEU HD13 H 1 0.840 0.02 . 2 . . . . 55 L HD11 . 11063 1 642 . 1 1 55 55 LEU HD21 H 1 0.790 0.02 . 2 . . . . 55 L HD21 . 11063 1 643 . 1 1 55 55 LEU HD22 H 1 0.790 0.02 . 2 . . . . 55 L HD21 . 11063 1 644 . 1 1 55 55 LEU HD23 H 1 0.790 0.02 . 2 . . . . 55 L HD21 . 11063 1 645 . 1 1 55 55 LEU HG H 1 1.440 0.02 . 1 . . . . 55 L HG . 11063 1 646 . 1 1 55 55 LEU C C 13 176.200 0.1 . 1 . . . . 55 L C . 11063 1 647 . 1 1 55 55 LEU CA C 13 54.200 0.1 . 1 . . . . 55 L CA . 11063 1 648 . 1 1 55 55 LEU CB C 13 44.320 0.1 . 1 . . . . 55 L CB . 11063 1 649 . 1 1 55 55 LEU CD1 C 13 26.000 0.1 . 1 . . . . 55 L CD1 . 11063 1 650 . 1 1 55 55 LEU CD2 C 13 26.000 0.1 . 1 . . . . 55 L CD2 . 11063 1 651 . 1 1 55 55 LEU CG C 13 27.500 0.1 . 1 . . . . 55 L CG . 11063 1 652 . 1 1 55 55 LEU N N 15 125.970 0.2 . 1 . . . . 55 L N . 11063 1 653 . 1 1 56 56 ASN H H 1 9.840 0.02 . 1 . . . . 56 N HN . 11063 1 654 . 1 1 56 56 ASN HA H 1 4.300 0.02 . 1 . . . . 56 N HA . 11063 1 655 . 1 1 56 56 ASN HB2 H 1 2.830 0.02 . 2 . . . . 56 N HB1 . 11063 1 656 . 1 1 56 56 ASN HB3 H 1 2.960 0.02 . 2 . . . . 56 N HB2 . 11063 1 657 . 1 1 56 56 ASN C C 13 174.270 0.1 . 1 . . . . 56 N C . 11063 1 658 . 1 1 56 56 ASN CA C 13 54.700 0.1 . 1 . . . . 56 N CA . 11063 1 659 . 1 1 56 56 ASN CB C 13 37.000 0.1 . 1 . . . . 56 N CB . 11063 1 660 . 1 1 56 56 ASN N N 15 126.260 0.2 . 1 . . . . 56 N N . 11063 1 661 . 1 1 57 57 ASN H H 1 9.640 0.02 . 1 . . . . 57 N HN . 11063 1 662 . 1 1 57 57 ASN HA H 1 4.100 0.02 . 1 . . . . 57 N HA . 11063 1 663 . 1 1 57 57 ASN HB2 H 1 2.830 0.02 . 2 . . . . 57 N HB1 . 11063 1 664 . 1 1 57 57 ASN HB3 H 1 3.070 0.02 . 2 . . . . 57 N HB2 . 11063 1 665 . 1 1 57 57 ASN C C 13 173.300 0.1 . 1 . . . . 57 N C . 11063 1 666 . 1 1 57 57 ASN CA C 13 54.900 0.1 . 1 . . . . 57 N CA . 11063 1 667 . 1 1 57 57 ASN CB C 13 37.900 0.1 . 1 . . . . 57 N CB . 11063 1 668 . 1 1 57 57 ASN N N 15 109.620 0.2 . 1 . . . . 57 N N . 11063 1 669 . 1 1 58 58 ASN H H 1 7.800 0.02 . 1 . . . . 58 N HN . 11063 1 670 . 1 1 58 58 ASN HA H 1 5.230 0.02 . 1 . . . . 58 N HA . 11063 1 671 . 1 1 58 58 ASN HB2 H 1 2.730 0.02 . 2 . . . . 58 N HB1 . 11063 1 672 . 1 1 58 58 ASN HB3 H 1 3.330 0.02 . 2 . . . . 58 N HB2 . 11063 1 673 . 1 1 58 58 ASN CA C 13 49.500 0.1 . 1 . . . . 58 N CA . 11063 1 674 . 1 1 58 58 ASN CB C 13 38.820 0.1 . 1 . . . . 58 N CB . 11063 1 675 . 1 1 58 58 ASN N N 15 118.940 0.2 . 1 . . . . 58 N N . 11063 1 676 . 1 1 59 59 PRO HA H 1 4.230 0.02 . 1 . . . . 59 P HA . 11063 1 677 . 1 1 59 59 PRO HB2 H 1 2.010 0.02 . 2 . . . . 59 P HB1 . 11063 1 678 . 1 1 59 59 PRO HB3 H 1 2.300 0.02 . 2 . . . . 59 P HB2 . 11063 1 679 . 1 1 59 59 PRO HD2 H 1 3.950 0.02 . 2 . . . . 59 P HD1 . 11063 1 680 . 1 1 59 59 PRO HD3 H 1 4.050 0.02 . 2 . . . . 59 P HD2 . 11063 1 681 . 1 1 59 59 PRO HG2 H 1 2.000 0.02 . 2 . . . . 59 P HG1 . 11063 1 682 . 1 1 59 59 PRO HG3 H 1 2.130 0.02 . 2 . . . . 59 P HG2 . 11063 1 683 . 1 1 59 59 PRO C C 13 176.660 0.1 . 1 . . . . 59 P C . 11063 1 684 . 1 1 59 59 PRO CA C 13 64.200 0.1 . 1 . . . . 59 P CA . 11063 1 685 . 1 1 59 59 PRO CB C 13 32.000 0.1 . 1 . . . . 59 P CB . 11063 1 686 . 1 1 59 59 PRO CD C 13 51.100 0.1 . 1 . . . . 59 P CD . 11063 1 687 . 1 1 59 59 PRO CG C 13 26.800 0.1 . 1 . . . . 59 P CG . 11063 1 688 . 1 1 60 60 THR H H 1 7.840 0.02 . 1 . . . . 60 T HN . 11063 1 689 . 1 1 60 60 THR HA H 1 4.400 0.02 . 1 . . . . 60 T HA . 11063 1 690 . 1 1 60 60 THR HB H 1 4.420 0.02 . 1 . . . . 60 T HB . 11063 1 691 . 1 1 60 60 THR HG21 H 1 1.260 0.02 . 1 . . . . 60 T HG21 . 11063 1 692 . 1 1 60 60 THR HG22 H 1 1.260 0.02 . 1 . . . . 60 T HG21 . 11063 1 693 . 1 1 60 60 THR HG23 H 1 1.260 0.02 . 1 . . . . 60 T HG21 . 11063 1 694 . 1 1 60 60 THR C C 13 175.140 0.1 . 1 . . . . 60 T C . 11063 1 695 . 1 1 60 60 THR CA C 13 62.300 0.1 . 1 . . . . 60 T CA . 11063 1 696 . 1 1 60 60 THR CB C 13 69.200 0.1 . 1 . . . . 60 T CB . 11063 1 697 . 1 1 60 60 THR CG2 C 13 21.500 0.1 . 1 . . . . 60 T CG2 . 11063 1 698 . 1 1 60 60 THR N N 15 106.340 0.2 . 1 . . . . 60 T N . 11063 1 699 . 1 1 61 61 GLN H H 1 8.040 0.02 . 1 . . . . 61 Q HN . 11063 1 700 . 1 1 61 61 GLN HA H 1 4.700 0.02 . 1 . . . . 61 Q HA . 11063 1 701 . 1 1 61 61 GLN HB2 H 1 1.990 0.02 . 2 . . . . 61 Q HB1 . 11063 1 702 . 1 1 61 61 GLN HB3 H 1 1.990 0.02 . 2 . . . . 61 Q HB2 . 11063 1 703 . 1 1 61 61 GLN HG2 H 1 2.210 0.02 . 2 . . . . 61 Q HG1 . 11063 1 704 . 1 1 61 61 GLN HG3 H 1 2.310 0.02 . 2 . . . . 61 Q HG2 . 11063 1 705 . 1 1 61 61 GLN C C 13 173.850 0.1 . 1 . . . . 61 Q C . 11063 1 706 . 1 1 61 61 GLN CA C 13 55.300 0.1 . 1 . . . . 61 Q CA . 11063 1 707 . 1 1 61 61 GLN CB C 13 29.000 0.1 . 1 . . . . 61 Q CB . 11063 1 708 . 1 1 61 61 GLN CG C 13 33.200 0.1 . 1 . . . . 61 Q CG . 11063 1 709 . 1 1 61 61 GLN N N 15 125.031 0.2 . 1 . . . . 61 Q N . 11063 1 710 . 1 1 62 62 THR H H 1 7.800 0.02 . 1 . . . . 62 T HN . 11063 1 711 . 1 1 62 62 THR HA H 1 5.430 0.02 . 1 . . . . 62 T HA . 11063 1 712 . 1 1 62 62 THR HB H 1 4.130 0.02 . 1 . . . . 62 T HB . 11063 1 713 . 1 1 62 62 THR HG21 H 1 1.050 0.02 . 1 . . . . 62 T HG21 . 11063 1 714 . 1 1 62 62 THR HG22 H 1 1.050 0.02 . 1 . . . . 62 T HG21 . 11063 1 715 . 1 1 62 62 THR HG23 H 1 1.050 0.02 . 1 . . . . 62 T HG21 . 11063 1 716 . 1 1 62 62 THR C C 13 173.220 0.1 . 1 . . . . 62 T C . 11063 1 717 . 1 1 62 62 THR CA C 13 59.400 0.1 . 1 . . . . 62 T CA . 11063 1 718 . 1 1 62 62 THR CB C 13 72.300 0.1 . 1 . . . . 62 T CB . 11063 1 719 . 1 1 62 62 THR CG2 C 13 21.600 0.1 . 1 . . . . 62 T CG2 . 11063 1 720 . 1 1 62 62 THR N N 15 111.380 0.2 . 1 . . . . 62 T N . 11063 1 721 . 1 1 63 63 LEU H H 1 8.900 0.02 . 1 . . . . 63 L HN . 11063 1 722 . 1 1 63 63 LEU HA H 1 4.820 0.02 . 1 . . . . 63 L HA . 11063 1 723 . 1 1 63 63 LEU HB2 H 1 1.580 0.02 . 2 . . . . 63 L HB1 . 11063 1 724 . 1 1 63 63 LEU HB3 H 1 1.840 0.02 . 2 . . . . 63 L HB2 . 11063 1 725 . 1 1 63 63 LEU HD11 H 1 0.740 0.02 . 2 . . . . 63 L HD11 . 11063 1 726 . 1 1 63 63 LEU HD12 H 1 0.740 0.02 . 2 . . . . 63 L HD11 . 11063 1 727 . 1 1 63 63 LEU HD13 H 1 0.740 0.02 . 2 . . . . 63 L HD11 . 11063 1 728 . 1 1 63 63 LEU HD21 H 1 0.690 0.02 . 2 . . . . 63 L HD21 . 11063 1 729 . 1 1 63 63 LEU HD22 H 1 0.690 0.02 . 2 . . . . 63 L HD21 . 11063 1 730 . 1 1 63 63 LEU HD23 H 1 0.690 0.02 . 2 . . . . 63 L HD21 . 11063 1 731 . 1 1 63 63 LEU HG H 1 1.570 0.02 . 1 . . . . 63 L HG . 11063 1 732 . 1 1 63 63 LEU C C 13 174.510 0.1 . 1 . . . . 63 L C . 11063 1 733 . 1 1 63 63 LEU CA C 13 54.900 0.1 . 1 . . . . 63 L CA . 11063 1 734 . 1 1 63 63 LEU CB C 13 44.000 0.1 . 1 . . . . 63 L CB . 11063 1 735 . 1 1 63 63 LEU CD1 C 13 27.000 0.1 . 1 . . . . 63 L CD1 . 11063 1 736 . 1 1 63 63 LEU CD2 C 13 26.100 0.1 . 1 . . . . 63 L CD2 . 11063 1 737 . 1 1 63 63 LEU CG C 13 25.800 0.1 . 1 . . . . 63 L CG . 11063 1 738 . 1 1 63 63 LEU N N 15 116.770 0.2 . 1 . . . . 63 L N . 11063 1 739 . 1 1 64 64 LYS H H 1 8.460 0.02 . 1 . . . . 64 K HN . 11063 1 740 . 1 1 64 64 LYS HA H 1 5.080 0.02 . 1 . . . . 64 K HA . 11063 1 741 . 1 1 64 64 LYS HB2 H 1 1.620 0.02 . 2 . . . . 64 K HB1 . 11063 1 742 . 1 1 64 64 LYS HB3 H 1 1.840 0.02 . 2 . . . . 64 K HB2 . 11063 1 743 . 1 1 64 64 LYS HD2 H 1 1.660 0.02 . 2 . . . . 64 K HD2 . 11063 1 744 . 1 1 64 64 LYS HE2 H 1 2.940 0.02 . 2 . . . . 64 K HE2 . 11063 1 745 . 1 1 64 64 LYS HG2 H 1 1.360 0.02 . 2 . . . . 64 K HG1 . 11063 1 746 . 1 1 64 64 LYS HG3 H 1 1.450 0.02 . 2 . . . . 64 K HG2 . 11063 1 747 . 1 1 64 64 LYS C C 13 175.370 0.1 . 1 . . . . 64 K C . 11063 1 748 . 1 1 64 64 LYS CA C 13 54.720 0.1 . 1 . . . . 64 K CA . 11063 1 749 . 1 1 64 64 LYS CB C 13 35.800 0.1 . 1 . . . . 64 K CB . 11063 1 750 . 1 1 64 64 LYS CD C 13 29.100 0.1 . 1 . . . . 64 K CD . 11063 1 751 . 1 1 64 64 LYS CE C 13 41.900 0.1 . 1 . . . . 64 K CE . 11063 1 752 . 1 1 64 64 LYS CG C 13 25.300 0.1 . 1 . . . . 64 K CG . 11063 1 753 . 1 1 64 64 LYS N N 15 119.320 0.2 . 1 . . . . 64 K N . 11063 1 754 . 1 1 65 65 ILE H H 1 8.740 0.02 . 1 . . . . 65 I HN . 11063 1 755 . 1 1 65 65 ILE HA H 1 4.340 0.02 . 1 . . . . 65 I HA . 11063 1 756 . 1 1 65 65 ILE HB H 1 1.590 0.02 . 1 . . . . 65 I HB . 11063 1 757 . 1 1 65 65 ILE HD11 H 1 -0.150 0.02 . 1 . . . . 65 I HD11 . 11063 1 758 . 1 1 65 65 ILE HD12 H 1 -0.150 0.02 . 1 . . . . 65 I HD11 . 11063 1 759 . 1 1 65 65 ILE HD13 H 1 -0.150 0.02 . 1 . . . . 65 I HD11 . 11063 1 760 . 1 1 65 65 ILE HG12 H 1 1.120 0.02 . 1 . . . . 65 I HG12 . 11063 1 761 . 1 1 65 65 ILE HG21 H 1 0.460 0.02 . 1 . . . . 65 I HG21 . 11063 1 762 . 1 1 65 65 ILE HG22 H 1 0.460 0.02 . 1 . . . . 65 I HG21 . 11063 1 763 . 1 1 65 65 ILE HG23 H 1 0.460 0.02 . 1 . . . . 65 I HG21 . 11063 1 764 . 1 1 65 65 ILE C C 13 175.640 0.1 . 1 . . . . 65 I C . 11063 1 765 . 1 1 65 65 ILE CA C 13 61.000 0.1 . 1 . . . . 65 I CA . 11063 1 766 . 1 1 65 65 ILE CB C 13 38.400 0.1 . 1 . . . . 65 I CB . 11063 1 767 . 1 1 65 65 ILE CD1 C 13 11.840 0.1 . 1 . . . . 65 I CD1 . 11063 1 768 . 1 1 65 65 ILE CG1 C 13 26.990 0.1 . 1 . . . . 65 I CG1 . 11063 1 769 . 1 1 65 65 ILE CG2 C 13 17.200 0.1 . 1 . . . . 65 I CG2 . 11063 1 770 . 1 1 65 65 ILE N N 15 122.630 0.2 . 1 . . . . 65 I N . 11063 1 771 . 1 1 66 66 ARG H H 1 9.070 0.02 . 1 . . . . 66 R HN . 11063 1 772 . 1 1 66 66 ARG HA H 1 4.400 0.02 . 1 . . . . 66 R HA . 11063 1 773 . 1 1 66 66 ARG HB2 H 1 1.750 0.02 . 2 . . . . 66 R HB2 . 11063 1 774 . 1 1 66 66 ARG HD2 H 1 3.140 0.02 . 2 . . . . 66 R HD2 . 11063 1 775 . 1 1 66 66 ARG HG2 H 1 1.580 0.02 . 2 . . . . 66 R HG2 . 11063 1 776 . 1 1 66 66 ARG C C 13 175.300 0.1 . 1 . . . . 66 R C . 11063 1 777 . 1 1 66 66 ARG CA C 13 55.900 0.1 . 1 . . . . 66 R CA . 11063 1 778 . 1 1 66 66 ARG CB C 13 32.680 0.1 . 1 . . . . 66 R CB . 11063 1 779 . 1 1 66 66 ARG CD C 13 43.300 0.1 . 1 . . . . 66 R CD . 11063 1 780 . 1 1 66 66 ARG CG C 13 26.700 0.1 . 1 . . . . 66 R CG . 11063 1 781 . 1 1 66 66 ARG N N 15 127.320 0.2 . 1 . . . . 66 R N . 11063 1 782 . 1 1 67 67 ASN HA H 1 4.544 0.02 . 1 . . . . 67 N HA . 11063 1 783 . 1 1 67 67 ASN C C 13 173.262 0.1 . 1 . . . . 67 N C . 11063 1 784 . 1 1 67 67 ASN CA C 13 53.099 0.1 . 1 . . . . 67 N CA . 11063 1 785 . 1 1 67 67 ASN CB C 13 39.706 0.1 . 1 . . . . 67 N CB . 11063 1 786 . 1 1 68 68 ALA HA H 1 5.033 0.02 . 1 . . . . 68 A HA . 11063 1 787 . 1 1 68 68 ALA HB1 H 1 1.120 0.02 . 1 . . . . 68 A HB1 . 11063 1 788 . 1 1 68 68 ALA HB2 H 1 1.120 0.02 . 1 . . . . 68 A HB1 . 11063 1 789 . 1 1 68 68 ALA HB3 H 1 1.120 0.02 . 1 . . . . 68 A HB1 . 11063 1 790 . 1 1 68 68 ALA C C 13 177.091 0.1 . 1 . . . . 68 A C . 11063 1 791 . 1 1 68 68 ALA CA C 13 51.974 0.1 . 1 . . . . 68 A CA . 11063 1 792 . 1 1 68 68 ALA CB C 13 20.300 0.1 . 1 . . . . 68 A CB . 11063 1 793 . 1 1 69 69 THR H H 1 8.830 0.02 . 1 . . . . 69 T HN . 11063 1 794 . 1 1 69 69 THR HA H 1 4.560 0.02 . 1 . . . . 69 T HA . 11063 1 795 . 1 1 69 69 THR HB H 1 4.110 0.02 . 1 . . . . 69 T HB . 11063 1 796 . 1 1 69 69 THR HG21 H 1 1.140 0.02 . 1 . . . . 69 T HG21 . 11063 1 797 . 1 1 69 69 THR HG22 H 1 1.140 0.02 . 1 . . . . 69 T HG21 . 11063 1 798 . 1 1 69 69 THR HG23 H 1 1.140 0.02 . 1 . . . . 69 T HG21 . 11063 1 799 . 1 1 69 69 THR C C 13 173.360 0.1 . 1 . . . . 69 T C . 11063 1 800 . 1 1 69 69 THR CA C 13 60.300 0.1 . 1 . . . . 69 T CA . 11063 1 801 . 1 1 69 69 THR CB C 13 71.200 0.1 . 1 . . . . 69 T CB . 11063 1 802 . 1 1 69 69 THR CG2 C 13 20.500 0.1 . 1 . . . . 69 T CG2 . 11063 1 803 . 1 1 69 69 THR N N 15 115.300 0.2 . 1 . . . . 69 T N . 11063 1 804 . 1 1 70 70 HIS H H 1 8.630 0.02 . 1 . . . . 70 H HN . 11063 1 805 . 1 1 70 70 HIS HA H 1 4.800 0.02 . 1 . . . . 70 H HA . 11063 1 806 . 1 1 70 70 HIS HB2 H 1 3.180 0.02 . 2 . . . . 70 H HB1 . 11063 1 807 . 1 1 70 70 HIS HB3 H 1 3.250 0.02 . 2 . . . . 70 H HB2 . 11063 1 808 . 1 1 70 70 HIS C C 13 175.040 0.1 . 1 . . . . 70 H C . 11063 1 809 . 1 1 70 70 HIS CA C 13 57.700 0.1 . 1 . . . . 70 H CA . 11063 1 810 . 1 1 70 70 HIS CB C 13 29.500 0.1 . 1 . . . . 70 H CB . 11063 1 811 . 1 1 70 70 HIS N N 15 122.540 0.2 . 1 . . . . 70 H N . 11063 1 812 . 1 1 71 71 TYR H H 1 8.410 0.02 . 1 . . . . 71 Y HN . 11063 1 813 . 1 1 71 71 TYR HA H 1 4.230 0.02 . 1 . . . . 71 Y HA . 11063 1 814 . 1 1 71 71 TYR HB2 H 1 2.650 0.02 . 2 . . . . 71 Y HB1 . 11063 1 815 . 1 1 71 71 TYR HB3 H 1 2.790 0.02 . 2 . . . . 71 Y HB2 . 11063 1 816 . 1 1 71 71 TYR CA C 13 59.100 0.1 . 1 . . . . 71 Y CA . 11063 1 817 . 1 1 71 71 TYR CB C 13 39.400 0.1 . 1 . . . . 71 Y CB . 11063 1 818 . 1 1 71 71 TYR N N 15 122.570 0.2 . 1 . . . . 71 Y N . 11063 1 819 . 1 1 72 72 SER HA H 1 4.250 0.02 . 1 . . . . 72 S HA . 11063 1 820 . 1 1 72 72 SER HB2 H 1 3.820 0.02 . 2 . . . . 72 S HB1 . 11063 1 821 . 1 1 72 72 SER HB3 H 1 4.020 0.02 . 2 . . . . 72 S HB2 . 11063 1 822 . 1 1 72 72 SER C C 13 174.040 0.1 . 1 . . . . 72 S C . 11063 1 823 . 1 1 72 72 SER CA C 13 57.000 0.1 . 1 . . . . 72 S CA . 11063 1 824 . 1 1 72 72 SER CB C 13 65.000 0.1 . 1 . . . . 72 S CB . 11063 1 825 . 1 1 73 73 SER H H 1 8.970 0.02 . 1 . . . . 73 S HN . 11063 1 826 . 1 1 73 73 SER HA H 1 4.780 0.02 . 1 . . . . 73 S HA . 11063 1 827 . 1 1 73 73 SER HB2 H 1 3.910 0.02 . 2 . . . . 73 S HB1 . 11063 1 828 . 1 1 73 73 SER HB3 H 1 3.980 0.02 . 2 . . . . 73 S HB2 . 11063 1 829 . 1 1 73 73 SER C C 13 176.270 0.1 . 1 . . . . 73 S C . 11063 1 830 . 1 1 73 73 SER CA C 13 60.300 0.1 . 1 . . . . 73 S CA . 11063 1 831 . 1 1 73 73 SER CB C 13 62.800 0.1 . 1 . . . . 73 S CB . 11063 1 832 . 1 1 73 73 SER N N 15 119.460 0.2 . 1 . . . . 73 S N . 11063 1 833 . 1 1 74 74 GLU H H 1 8.722 0.02 . 1 . . . . 74 E HN . 11063 1 834 . 1 1 74 74 GLU HA H 1 4.090 0.02 . 1 . . . . 74 E HA . 11063 1 835 . 1 1 74 74 GLU HB2 H 1 1.920 0.02 . 2 . . . . 74 E HB1 . 11063 1 836 . 1 1 74 74 GLU HB3 H 1 1.920 0.02 . 2 . . . . 74 E HB2 . 11063 1 837 . 1 1 74 74 GLU HG2 H 1 2.240 0.02 . 2 . . . . 74 E HG1 . 11063 1 838 . 1 1 74 74 GLU HG3 H 1 2.240 0.02 . 2 . . . . 74 E HG2 . 11063 1 839 . 1 1 74 74 GLU C C 13 177.560 0.1 . 1 . . . . 74 E C . 11063 1 840 . 1 1 74 74 GLU CA C 13 58.500 0.1 . 1 . . . . 74 E CA . 11063 1 841 . 1 1 74 74 GLU CB C 13 29.000 0.1 . 1 . . . . 74 E CB . 11063 1 842 . 1 1 74 74 GLU CG C 13 35.800 0.1 . 1 . . . . 74 E CG . 11063 1 843 . 1 1 74 74 GLU N N 15 121.690 0.2 . 1 . . . . 74 E N . 11063 1 844 . 1 1 75 75 ARG H H 1 7.750 0.02 . 1 . . . . 75 R HN . 11063 1 845 . 1 1 75 75 ARG HA H 1 4.140 0.02 . 1 . . . . 75 R HA . 11063 1 846 . 1 1 75 75 ARG HB2 H 1 1.630 0.02 . 2 . . . . 75 R HB1 . 11063 1 847 . 1 1 75 75 ARG HB3 H 1 1.710 0.02 . 2 . . . . 75 R HB2 . 11063 1 848 . 1 1 75 75 ARG HD2 H 1 3.130 0.02 . 2 . . . . 75 R HD2 . 11063 1 849 . 1 1 75 75 ARG HG2 H 1 1.540 0.02 . 2 . . . . 75 R HG2 . 11063 1 850 . 1 1 75 75 ARG C C 13 177.480 0.1 . 1 . . . . 75 R C . 11063 1 851 . 1 1 75 75 ARG CA C 13 57.200 0.1 . 1 . . . . 75 R CA . 11063 1 852 . 1 1 75 75 ARG CB C 13 30.200 0.1 . 1 . . . . 75 R CB . 11063 1 853 . 1 1 75 75 ARG CD C 13 43.300 0.1 . 1 . . . . 75 R CD . 11063 1 854 . 1 1 75 75 ARG CG C 13 26.700 0.1 . 1 . . . . 75 R CG . 11063 1 855 . 1 1 75 75 ARG N N 15 118.940 0.2 . 1 . . . . 75 R N . 11063 1 856 . 1 1 76 76 TRP H H 1 8.180 0.02 . 1 . . . . 76 W HN . 11063 1 857 . 1 1 76 76 TRP HA H 1 4.640 0.02 . 1 . . . . 76 W HA . 11063 1 858 . 1 1 76 76 TRP HB2 H 1 3.220 0.02 . 2 . . . . 76 W HB1 . 11063 1 859 . 1 1 76 76 TRP HB3 H 1 3.380 0.02 . 2 . . . . 76 W HB2 . 11063 1 860 . 1 1 76 76 TRP C C 13 176.820 0.1 . 1 . . . . 76 W C . 11063 1 861 . 1 1 76 76 TRP CA C 13 58.070 0.1 . 1 . . . . 76 W CA . 11063 1 862 . 1 1 76 76 TRP CB C 13 30.320 0.1 . 1 . . . . 76 W CB . 11063 1 863 . 1 1 76 76 TRP N N 15 120.460 0.2 . 1 . . . . 76 W N . 11063 1 864 . 1 1 77 77 THR H H 1 8.120 0.02 . 1 . . . . 77 T HN . 11063 1 865 . 1 1 77 77 THR HA H 1 4.050 0.02 . 1 . . . . 77 T HA . 11063 1 866 . 1 1 77 77 THR HB H 1 4.190 0.02 . 1 . . . . 77 T HB . 11063 1 867 . 1 1 77 77 THR HG21 H 1 1.210 0.02 . 1 . . . . 77 T HG21 . 11063 1 868 . 1 1 77 77 THR HG22 H 1 1.210 0.02 . 1 . . . . 77 T HG21 . 11063 1 869 . 1 1 77 77 THR HG23 H 1 1.210 0.02 . 1 . . . . 77 T HG21 . 11063 1 870 . 1 1 77 77 THR C C 13 174.630 0.1 . 1 . . . . 77 T C . 11063 1 871 . 1 1 77 77 THR CA C 13 62.800 0.1 . 1 . . . . 77 T CA . 11063 1 872 . 1 1 77 77 THR CB C 13 69.600 0.1 . 1 . . . . 77 T CB . 11063 1 873 . 1 1 77 77 THR CG2 C 13 21.300 0.1 . 1 . . . . 77 T CG2 . 11063 1 874 . 1 1 77 77 THR N N 15 112.430 0.2 . 1 . . . . 77 T N . 11063 1 875 . 1 1 78 78 ASN H H 1 8.040 0.02 . 1 . . . . 78 N HN . 11063 1 876 . 1 1 78 78 ASN HA H 1 4.610 0.02 . 1 . . . . 78 N HA . 11063 1 877 . 1 1 78 78 ASN HB2 H 1 2.710 0.02 . 2 . . . . 78 N HB1 . 11063 1 878 . 1 1 78 78 ASN HB3 H 1 2.820 0.02 . 2 . . . . 78 N HB2 . 11063 1 879 . 1 1 78 78 ASN C C 13 175.140 0.1 . 1 . . . . 78 N C . 11063 1 880 . 1 1 78 78 ASN CA C 13 53.330 0.1 . 1 . . . . 78 N CA . 11063 1 881 . 1 1 78 78 ASN CB C 13 38.340 0.1 . 1 . . . . 78 N CB . 11063 1 882 . 1 1 78 78 ASN N N 15 119.990 0.2 . 1 . . . . 78 N N . 11063 1 883 . 1 1 79 79 ALA H H 1 8.090 0.02 . 1 . . . . 79 A HN . 11063 1 884 . 1 1 79 79 ALA HA H 1 4.150 0.02 . 1 . . . . 79 A HA . 11063 1 885 . 1 1 79 79 ALA HB1 H 1 1.300 0.02 . 1 . . . . 79 A HB1 . 11063 1 886 . 1 1 79 79 ALA HB2 H 1 1.300 0.02 . 1 . . . . 79 A HB1 . 11063 1 887 . 1 1 79 79 ALA HB3 H 1 1.300 0.02 . 1 . . . . 79 A HB1 . 11063 1 888 . 1 1 79 79 ALA C C 13 177.720 0.1 . 1 . . . . 79 A C . 11063 1 889 . 1 1 79 79 ALA CA C 13 53.230 0.1 . 1 . . . . 79 A CA . 11063 1 890 . 1 1 79 79 ALA CB C 13 18.600 0.1 . 1 . . . . 79 A CB . 11063 1 891 . 1 1 79 79 ALA N N 15 123.740 0.2 . 1 . . . . 79 A N . 11063 1 892 . 1 1 80 80 ASP H H 1 8.250 0.02 . 1 . . . . 80 D HN . 11063 1 893 . 1 1 80 80 ASP HA H 1 4.460 0.02 . 1 . . . . 80 D HA . 11063 1 894 . 1 1 80 80 ASP HB2 H 1 2.610 0.02 . 2 . . . . 80 D HB1 . 11063 1 895 . 1 1 80 80 ASP HB3 H 1 2.610 0.02 . 2 . . . . 80 D HB2 . 11063 1 896 . 1 1 80 80 ASP C C 13 176.540 0.1 . 1 . . . . 80 D C . 11063 1 897 . 1 1 80 80 ASP CA C 13 54.500 0.1 . 1 . . . . 80 D CA . 11063 1 898 . 1 1 80 80 ASP CB C 13 40.700 0.1 . 1 . . . . 80 D CB . 11063 1 899 . 1 1 80 80 ASP N N 15 118.350 0.2 . 1 . . . . 80 D N . 11063 1 900 . 1 1 81 81 LYS H H 1 8.050 0.02 . 1 . . . . 81 K HN . 11063 1 901 . 1 1 81 81 LYS HA H 1 4.200 0.02 . 1 . . . . 81 K HA . 11063 1 902 . 1 1 81 81 LYS HB2 H 1 1.820 0.02 . 2 . . . . 81 K HB1 . 11063 1 903 . 1 1 81 81 LYS HB3 H 1 1.820 0.02 . 2 . . . . 81 K HB2 . 11063 1 904 . 1 1 81 81 LYS HD2 H 1 1.620 0.02 . 2 . . . . 81 K HD1 . 11063 1 905 . 1 1 81 81 LYS HD3 H 1 1.620 0.02 . 2 . . . . 81 K HD2 . 11063 1 906 . 1 1 81 81 LYS HE2 H 1 2.940 0.02 . 2 . . . . 81 K HE2 . 11063 1 907 . 1 1 81 81 LYS HG2 H 1 1.340 0.02 . 2 . . . . 81 K HG1 . 11063 1 908 . 1 1 81 81 LYS HG3 H 1 1.340 0.02 . 2 . . . . 81 K HG2 . 11063 1 909 . 1 1 81 81 LYS C C 13 176.700 0.1 . 1 . . . . 81 K C . 11063 1 910 . 1 1 81 81 LYS CA C 13 56.400 0.1 . 1 . . . . 81 K CA . 11063 1 911 . 1 1 81 81 LYS CB C 13 32.500 0.1 . 1 . . . . 81 K CB . 11063 1 912 . 1 1 81 81 LYS CD C 13 29.150 0.1 . 1 . . . . 81 K CD . 11063 1 913 . 1 1 81 81 LYS CE C 13 41.900 0.1 . 1 . . . . 81 K CE . 11063 1 914 . 1 1 81 81 LYS CG C 13 24.500 0.1 . 1 . . . . 81 K CG . 11063 1 915 . 1 1 81 81 LYS N N 15 120.460 0.2 . 1 . . . . 81 K N . 11063 1 stop_ save_