data_16123 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16123 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for d+PHS/V66K SNase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-01-16 _Entry.Accession_date 2009-01-16 _Entry.Last_release_date 2009-01-16 _Entry.Original_release_date 2009-01-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Michael Chimenti . S. . . 16123 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Garcia-Moreno Group; JHU' . 16123 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16123 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 243 16123 '15N chemical shifts' 130 16123 '1H chemical shifts' 130 16123 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 2 . . 2021-02-16 2009-01-16 update BMRB 'update entry citation' 16123 1 . . 2012-08-07 2009-01-16 original author 'original release' 16123 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16123 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 21059359 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural origins of high apparent dielectric constants experienced by ionizable groups in the hydrophobic core of a protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 405 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 361 _Citation.Page_last 377 _Citation.Year 2011 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Michael Chimenti . S. . . 16123 1 2 Carlos Castaneda . A. . . 16123 1 3 Ananya Majumdar . . . . 16123 1 4 Bertrand Garcia-Moreno . . . . 16123 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16123 _Assembly.ID 1 _Assembly.Name D+PHS/V66K _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 D+PHS/V66K 1 $D+PHS-V66K_Nuclease A . yes native no no . . . 16123 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D+PHS-V66K_Nuclease _Entity.Sf_category entity _Entity.Sf_framecode D+PHS-V66K_Nuclease _Entity.Entry_ID 16123 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name D+PHS-V66K_Nuclease _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 ; ATSTKKLHKEPATLIKAIDG DTVKLMYKGQPMTFRLLLVD TPEFNEKYGPEASAFTKKMK ENAKKIEVEFDKGQRTDKYG RGLAYIYADGKMVNEALVRQ GLAKVAYVYKGNNTHEQLLR KAEAQAKKEKLNIWSEDNAD SGQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 44-49 (an active site loop) were deleted from the protein; the original numbering scheme was kept.' _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 143 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation V66K _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 . 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 1 ALA . 16123 1 2 2 THR . 16123 1 3 3 SER . 16123 1 4 4 THR . 16123 1 5 5 LYS . 16123 1 6 6 LYS . 16123 1 7 7 LEU . 16123 1 8 8 HIS . 16123 1 9 9 LYS . 16123 1 10 10 GLU . 16123 1 11 11 PRO . 16123 1 12 12 ALA . 16123 1 13 13 THR . 16123 1 14 14 LEU . 16123 1 15 15 ILE . 16123 1 16 16 LYS . 16123 1 17 17 ALA . 16123 1 18 18 ILE . 16123 1 19 19 ASP . 16123 1 20 20 GLY . 16123 1 21 21 ASP . 16123 1 22 22 THR . 16123 1 23 23 VAL . 16123 1 24 24 LYS . 16123 1 25 25 LEU . 16123 1 26 26 MET . 16123 1 27 27 TYR . 16123 1 28 28 LYS . 16123 1 29 29 GLY . 16123 1 30 30 GLN . 16123 1 31 31 PRO . 16123 1 32 32 MET . 16123 1 33 33 THR . 16123 1 34 34 PHE . 16123 1 35 35 ARG . 16123 1 36 36 LEU . 16123 1 37 37 LEU . 16123 1 38 38 LEU . 16123 1 39 39 VAL . 16123 1 40 40 ASP . 16123 1 41 41 THR . 16123 1 42 42 PRO . 16123 1 43 43 GLU . 16123 1 44 50 PHE . 16123 1 45 51 ASN . 16123 1 46 52 GLU . 16123 1 47 53 LYS . 16123 1 48 54 TYR . 16123 1 49 55 GLY . 16123 1 50 56 PRO . 16123 1 51 57 GLU . 16123 1 52 58 ALA . 16123 1 53 59 SER . 16123 1 54 60 ALA . 16123 1 55 61 PHE . 16123 1 56 62 THR . 16123 1 57 63 LYS . 16123 1 58 64 LYS . 16123 1 59 65 MET . 16123 1 60 66 LYS . 16123 1 61 67 GLU . 16123 1 62 68 ASN . 16123 1 63 69 ALA . 16123 1 64 70 LYS . 16123 1 65 71 LYS . 16123 1 66 72 ILE . 16123 1 67 73 GLU . 16123 1 68 74 VAL . 16123 1 69 75 GLU . 16123 1 70 76 PHE . 16123 1 71 77 ASP . 16123 1 72 78 LYS . 16123 1 73 79 GLY . 16123 1 74 80 GLN . 16123 1 75 81 ARG . 16123 1 76 82 THR . 16123 1 77 83 ASP . 16123 1 78 84 LYS . 16123 1 79 85 TYR . 16123 1 80 86 GLY . 16123 1 81 87 ARG . 16123 1 82 88 GLY . 16123 1 83 89 LEU . 16123 1 84 90 ALA . 16123 1 85 91 TYR . 16123 1 86 92 ILE . 16123 1 87 93 TYR . 16123 1 88 94 ALA . 16123 1 89 95 ASP . 16123 1 90 96 GLY . 16123 1 91 97 LYS . 16123 1 92 98 MET . 16123 1 93 99 VAL . 16123 1 94 100 ASN . 16123 1 95 101 GLU . 16123 1 96 102 ALA . 16123 1 97 103 LEU . 16123 1 98 104 VAL . 16123 1 99 105 ARG . 16123 1 100 106 GLN . 16123 1 101 107 GLY . 16123 1 102 108 LEU . 16123 1 103 109 ALA . 16123 1 104 110 LYS . 16123 1 105 111 VAL . 16123 1 106 112 ALA . 16123 1 107 113 TYR . 16123 1 108 114 VAL . 16123 1 109 115 TYR . 16123 1 110 116 LYS . 16123 1 111 117 GLY . 16123 1 112 118 ASN . 16123 1 113 119 ASN . 16123 1 114 120 THR . 16123 1 115 121 HIS . 16123 1 116 122 GLU . 16123 1 117 123 GLN . 16123 1 118 124 LEU . 16123 1 119 125 LEU . 16123 1 120 126 ARG . 16123 1 121 127 LYS . 16123 1 122 128 ALA . 16123 1 123 129 GLU . 16123 1 124 130 ALA . 16123 1 125 131 GLN . 16123 1 126 132 ALA . 16123 1 127 133 LYS . 16123 1 128 134 LYS . 16123 1 129 135 GLU . 16123 1 130 136 LYS . 16123 1 131 137 LEU . 16123 1 132 138 ASN . 16123 1 133 139 ILE . 16123 1 134 140 TRP . 16123 1 135 141 SER . 16123 1 136 142 GLU . 16123 1 137 143 ASP . 16123 1 138 144 ASN . 16123 1 139 145 ALA . 16123 1 140 146 ASP . 16123 1 141 147 SER . 16123 1 142 148 GLY . 16123 1 143 149 GLN . 16123 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 . ALA 1 1 16123 1 . THR 2 2 16123 1 . SER 3 3 16123 1 . THR 4 4 16123 1 . LYS 5 5 16123 1 . LYS 6 6 16123 1 . LEU 7 7 16123 1 . HIS 8 8 16123 1 . LYS 9 9 16123 1 . GLU 10 10 16123 1 . PRO 11 11 16123 1 . ALA 12 12 16123 1 . THR 13 13 16123 1 . LEU 14 14 16123 1 . ILE 15 15 16123 1 . LYS 16 16 16123 1 . ALA 17 17 16123 1 . ILE 18 18 16123 1 . ASP 19 19 16123 1 . GLY 20 20 16123 1 . ASP 21 21 16123 1 . THR 22 22 16123 1 . VAL 23 23 16123 1 . LYS 24 24 16123 1 . LEU 25 25 16123 1 . MET 26 26 16123 1 . TYR 27 27 16123 1 . LYS 28 28 16123 1 . GLY 29 29 16123 1 . GLN 30 30 16123 1 . PRO 31 31 16123 1 . MET 32 32 16123 1 . THR 33 33 16123 1 . PHE 34 34 16123 1 . ARG 35 35 16123 1 . LEU 36 36 16123 1 . LEU 37 37 16123 1 . LEU 38 38 16123 1 . VAL 39 39 16123 1 . ASP 40 40 16123 1 . THR 41 41 16123 1 . PRO 42 42 16123 1 . GLU 43 43 16123 1 . PHE 44 44 16123 1 . ASN 45 45 16123 1 . GLU 46 46 16123 1 . LYS 47 47 16123 1 . TYR 48 48 16123 1 . GLY 49 49 16123 1 . PRO 50 50 16123 1 . GLU 51 51 16123 1 . ALA 52 52 16123 1 . SER 53 53 16123 1 . ALA 54 54 16123 1 . PHE 55 55 16123 1 . THR 56 56 16123 1 . LYS 57 57 16123 1 . LYS 58 58 16123 1 . MET 59 59 16123 1 . LYS 60 60 16123 1 . GLU 61 61 16123 1 . ASN 62 62 16123 1 . ALA 63 63 16123 1 . LYS 64 64 16123 1 . LYS 65 65 16123 1 . ILE 66 66 16123 1 . GLU 67 67 16123 1 . VAL 68 68 16123 1 . GLU 69 69 16123 1 . PHE 70 70 16123 1 . ASP 71 71 16123 1 . LYS 72 72 16123 1 . GLY 73 73 16123 1 . GLN 74 74 16123 1 . ARG 75 75 16123 1 . THR 76 76 16123 1 . ASP 77 77 16123 1 . LYS 78 78 16123 1 . TYR 79 79 16123 1 . GLY 80 80 16123 1 . ARG 81 81 16123 1 . GLY 82 82 16123 1 . LEU 83 83 16123 1 . ALA 84 84 16123 1 . TYR 85 85 16123 1 . ILE 86 86 16123 1 . TYR 87 87 16123 1 . ALA 88 88 16123 1 . ASP 89 89 16123 1 . GLY 90 90 16123 1 . LYS 91 91 16123 1 . MET 92 92 16123 1 . VAL 93 93 16123 1 . ASN 94 94 16123 1 . GLU 95 95 16123 1 . ALA 96 96 16123 1 . LEU 97 97 16123 1 . VAL 98 98 16123 1 . ARG 99 99 16123 1 . GLN 100 100 16123 1 . GLY 101 101 16123 1 . LEU 102 102 16123 1 . ALA 103 103 16123 1 . LYS 104 104 16123 1 . VAL 105 105 16123 1 . ALA 106 106 16123 1 . TYR 107 107 16123 1 . VAL 108 108 16123 1 . TYR 109 109 16123 1 . LYS 110 110 16123 1 . GLY 111 111 16123 1 . ASN 112 112 16123 1 . ASN 113 113 16123 1 . THR 114 114 16123 1 . HIS 115 115 16123 1 . GLU 116 116 16123 1 . GLN 117 117 16123 1 . LEU 118 118 16123 1 . LEU 119 119 16123 1 . ARG 120 120 16123 1 . LYS 121 121 16123 1 . ALA 122 122 16123 1 . GLU 123 123 16123 1 . ALA 124 124 16123 1 . GLN 125 125 16123 1 . ALA 126 126 16123 1 . LYS 127 127 16123 1 . LYS 128 128 16123 1 . GLU 129 129 16123 1 . LYS 130 130 16123 1 . LEU 131 131 16123 1 . ASN 132 132 16123 1 . ILE 133 133 16123 1 . TRP 134 134 16123 1 . SER 135 135 16123 1 . GLU 136 136 16123 1 . ASP 137 137 16123 1 . ASN 138 138 16123 1 . ALA 139 139 16123 1 . ASP 140 140 16123 1 . SER 141 141 16123 1 . GLY 142 142 16123 1 . GLN 143 143 16123 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 16123 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $D+PHS-V66K_Nuclease . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . 16123 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 16123 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $D+PHS-V66K_Nuclease . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21-DE3 . . . . . pET24a+ . . . 16123 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16123 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N doped M9 media' _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 'D+PHS/V66K Nuclease' '[U-99% 15N]' . . 1 $D+PHS-V66K_Nuclease . . 1 . . mM . . . . 16123 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16123 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16123 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16123 1 5 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16123 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 16123 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.17 . mM 16123 1 pH 6.7 0.05 pH 16123 1 pressure 1 . atm 16123 1 temperature 298 . K 16123 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16123 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version 3.110 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16123 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 16123 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 16123 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 16123 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 Varian INOVA . 600 . . . 16123 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 16123 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 16123 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 16123 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 16123 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . 16123 1 H 1 water protons . . . . ppm 4.76 internal direct 1.000000000 . . . . . 16123 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . 16123 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 16123 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 HNCACB' . . . 16123 1 2 '3D CBCA(CO)NH' . . . 16123 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 4 4 THR H H 1 8.32 0.01 . 1 . . . . . 4 T NH . 16123 1 2 . 1 . 1 4 4 THR CA C 13 62.4 0.1 . 1 . . . . . 4 T CA . 16123 1 3 . 1 . 1 4 4 THR CB C 13 69.2 0.1 . 1 . . . . . 4 T CB . 16123 1 4 . 1 . 1 4 4 THR N N 15 116.3 0.2 . 1 . . . . . 4 T N . 16123 1 5 . 1 . 1 5 5 LYS H H 1 8.34 0.01 . 1 . . . . . 5 K NH . 16123 1 6 . 1 . 1 5 5 LYS CA C 13 56.9 0.1 . 1 . . . . . 5 K CA . 16123 1 7 . 1 . 1 5 5 LYS CB C 13 32.7 0.1 . 1 . . . . . 5 K CB . 16123 1 8 . 1 . 1 5 5 LYS N N 15 123.7 0.2 . 1 . . . . . 5 K N . 16123 1 9 . 1 . 1 6 6 LYS H H 1 8.27 0.01 . 1 . . . . . 6 K NH . 16123 1 10 . 1 . 1 6 6 LYS CA C 13 56.7 0.1 . 1 . . . . . 6 K CA . 16123 1 11 . 1 . 1 6 6 LYS CB C 13 33.2 0.1 . 1 . . . . . 6 K CB . 16123 1 12 . 1 . 1 6 6 LYS N N 15 122.4 0.2 . 1 . . . . . 6 K N . 16123 1 13 . 1 . 1 7 7 LEU H H 1 8.38 0.01 . 1 . . . . . 7 L NH . 16123 1 14 . 1 . 1 7 7 LEU CA C 13 55.1 0.1 . 1 . . . . . 7 L CA . 16123 1 15 . 1 . 1 7 7 LEU CB C 13 41.1 0.1 . 1 . . . . . 7 L CB . 16123 1 16 . 1 . 1 7 7 LEU N N 15 122.0 0.2 . 1 . . . . . 7 L N . 16123 1 17 . 1 . 1 8 8 HIS H H 1 8.85 0.01 . 1 . . . . . 8 H NH . 16123 1 18 . 1 . 1 8 8 HIS CA C 13 55.9 0.1 . 1 . . . . . 8 H CA . 16123 1 19 . 1 . 1 8 8 HIS CB C 13 31.9 0.1 . 1 . . . . . 8 H CB . 16123 1 20 . 1 . 1 8 8 HIS N N 15 118.8 0.2 . 1 . . . . . 8 H N . 16123 1 21 . 1 . 1 9 9 LYS H H 1 8.47 0.01 . 1 . . . . . 9 K NH . 16123 1 22 . 1 . 1 9 9 LYS CA C 13 56.6 0.1 . 1 . . . . . 9 K CA . 16123 1 23 . 1 . 1 9 9 LYS CB C 13 34.4 0.1 . 1 . . . . . 9 K CB . 16123 1 24 . 1 . 1 9 9 LYS N N 15 123.4 0.2 . 1 . . . . . 9 K N . 16123 1 25 . 1 . 1 10 10 GLU H H 1 9.44 0.01 . 1 . . . . . 10 E NH . 16123 1 26 . 1 . 1 10 10 GLU CA C 13 53.8 0.1 . 1 . . . . . 10 E CA . 16123 1 27 . 1 . 1 10 10 GLU CB C 13 32.7 0.1 . 1 . . . . . 10 E CB . 16123 1 28 . 1 . 1 10 10 GLU N N 15 122.9 0.2 . 1 . . . . . 10 E N . 16123 1 29 . 1 . 1 12 12 ALA H H 1 8.07 0.01 . 1 . . . . . 12 A NH . 16123 1 30 . 1 . 1 12 12 ALA CA C 13 52.1 0.1 . 1 . . . . . 12 A CA . 16123 1 31 . 1 . 1 12 12 ALA CB C 13 24.4 0.1 . 1 . . . . . 12 A CB . 16123 1 32 . 1 . 1 12 12 ALA N N 15 119.3 0.2 . 1 . . . . . 12 A N . 16123 1 33 . 1 . 1 13 13 THR H H 1 8.06 0.01 . 1 . . . . . 13 T NH . 16123 1 34 . 1 . 1 13 13 THR CA C 13 61.0 0.1 . 1 . . . . . 13 T CA . 16123 1 35 . 1 . 1 13 13 THR CB C 13 71.1 0.1 . 1 . . . . . 13 T CB . 16123 1 36 . 1 . 1 13 13 THR N N 15 108.4 0.2 . 1 . . . . . 13 T N . 16123 1 37 . 1 . 1 14 14 LEU H H 1 9.13 0.01 . 1 . . . . . 14 L NH . 16123 1 38 . 1 . 1 14 14 LEU CA C 13 57.2 0.1 . 1 . . . . . 14 L CA . 16123 1 39 . 1 . 1 14 14 LEU CB C 13 42.8 0.1 . 1 . . . . . 14 L CB . 16123 1 40 . 1 . 1 14 14 LEU N N 15 124.7 0.2 . 1 . . . . . 14 L N . 16123 1 41 . 1 . 1 15 15 ILE H H 1 8.37 0.01 . 1 . . . . . 15 I NH . 16123 1 42 . 1 . 1 15 15 ILE CA C 13 64.4 0.1 . 1 . . . . . 15 I CA . 16123 1 43 . 1 . 1 15 15 ILE N N 15 125.2 0.2 . 1 . . . . . 15 I N . 16123 1 44 . 1 . 1 16 16 LYS H H 1 8.07 0.01 . 1 . . . . . 16 K NH . 16123 1 45 . 1 . 1 16 16 LYS CA C 13 57.0 0.1 . 1 . . . . . 16 K CA . 16123 1 46 . 1 . 1 16 16 LYS N N 15 114.9 0.2 . 1 . . . . . 16 K N . 16123 1 47 . 1 . 1 17 17 ALA H H 1 9.38 0.01 . 1 . . . . . 17 A NH . 16123 1 48 . 1 . 1 17 17 ALA CA C 13 53.0 0.1 . 1 . . . . . 17 A CA . 16123 1 49 . 1 . 1 17 17 ALA CB C 13 17.9 0.1 . 1 . . . . . 17 A CB . 16123 1 50 . 1 . 1 17 17 ALA N N 15 129.6 0.2 . 1 . . . . . 17 A N . 16123 1 51 . 1 . 1 18 18 ILE H H 1 8.04 0.01 . 1 . . . . . 18 A NH . 16123 1 52 . 1 . 1 18 18 ILE CA C 13 64.2 0.1 . 1 . . . . . 18 A CA . 16123 1 53 . 1 . 1 18 18 ILE CB C 13 18.1 0.1 . 1 . . . . . 18 A CB . 16123 1 54 . 1 . 1 18 18 ILE N N 15 123.5 0.2 . 1 . . . . . 18 A N . 16123 1 55 . 1 . 1 19 19 ASP H H 1 8.12 0.01 . 1 . . . . . 19 D NH . 16123 1 56 . 1 . 1 19 19 ASP CA C 13 54.4 0.1 . 1 . . . . . 19 D CA . 16123 1 57 . 1 . 1 19 19 ASP CB C 13 39.4 0.1 . 1 . . . . . 19 D CB . 16123 1 58 . 1 . 1 19 19 ASP N N 15 119.7 0.2 . 1 . . . . . 19 D N . 16123 1 59 . 1 . 1 20 20 GLY H H 1 8.53 0.01 . 1 . . . . . 20 G NH . 16123 1 60 . 1 . 1 20 20 GLY CA C 13 48.1 0.1 . 1 . . . . . 20 G CA . 16123 1 61 . 1 . 1 20 20 GLY N N 15 103.7 0.2 . 1 . . . . . 20 G N . 16123 1 62 . 1 . 1 22 22 THR H H 1 7.75 0.01 . 1 . . . . . 22 T NH . 16123 1 63 . 1 . 1 22 22 THR CA C 13 61.9 0.1 . 1 . . . . . 22 T CA . 16123 1 64 . 1 . 1 22 22 THR CB C 13 70.8 0.1 . 1 . . . . . 22 T CB . 16123 1 65 . 1 . 1 22 22 THR N N 15 113.1 0.2 . 1 . . . . . 22 T N . 16123 1 66 . 1 . 1 23 23 VAL H H 1 8.96 0.01 . 1 . . . . . 23 V NH . 16123 1 67 . 1 . 1 23 23 VAL CA C 13 60.4 0.1 . 1 . . . . . 23 V CA . 16123 1 68 . 1 . 1 23 23 VAL CB C 13 35.1 0.1 . 1 . . . . . 23 V CB . 16123 1 69 . 1 . 1 23 23 VAL N N 15 118.7 0.2 . 1 . . . . . 23 V N . 16123 1 70 . 1 . 1 25 25 LEU H H 1 9.38 0.01 . 1 . . . . . 25 L NH . 16123 1 71 . 1 . 1 25 25 LEU CA C 13 53.5 0.1 . 1 . . . . . 25 L CA . 16123 1 72 . 1 . 1 25 25 LEU CB C 13 45.1 0.1 . 1 . . . . . 25 L CB . 16123 1 73 . 1 . 1 25 25 LEU N N 15 126.1 0.2 . 1 . . . . . 25 L N . 16123 1 74 . 1 . 1 26 26 MET H H 1 9.46 0.01 . 1 . . . . . 26 M NH . 16123 1 75 . 1 . 1 26 26 MET CA C 13 55.2 0.1 . 1 . . . . . 26 M CA . 16123 1 76 . 1 . 1 26 26 MET CB C 13 31.0 0.1 . 1 . . . . . 26 M CB . 16123 1 77 . 1 . 1 26 26 MET N N 15 121.3 0.2 . 1 . . . . . 26 M N . 16123 1 78 . 1 . 1 27 27 TYR H H 1 9.06 0.01 . 1 . . . . . 27 Y NH . 16123 1 79 . 1 . 1 27 27 TYR CA C 13 57.3 0.1 . 1 . . . . . 27 Y CA . 16123 1 80 . 1 . 1 27 27 TYR CB C 13 41.6 0.1 . 1 . . . . . 27 Y CB . 16123 1 81 . 1 . 1 27 27 TYR N N 15 129.3 0.2 . 1 . . . . . 27 Y N . 16123 1 82 . 1 . 1 28 28 LYS H H 1 9.32 0.01 . 1 . . . . . 28 K NH . 16123 1 83 . 1 . 1 28 28 LYS CA C 13 58.1 0.1 . 1 . . . . . 28 K CA . 16123 1 84 . 1 . 1 28 28 LYS CB C 13 29.4 0.1 . 1 . . . . . 28 K CB . 16123 1 85 . 1 . 1 28 28 LYS N N 15 126.8 0.2 . 1 . . . . . 28 K N . 16123 1 86 . 1 . 1 29 29 GLY H H 1 8.47 0.01 . 1 . . . . . 29 G NH . 16123 1 87 . 1 . 1 29 29 GLY CA C 13 46.1 0.1 . 1 . . . . . 29 G CA . 16123 1 88 . 1 . 1 29 29 GLY N N 15 101.8 0.2 . 1 . . . . . 29 G N . 16123 1 89 . 1 . 1 30 30 GLN H H 1 7.80 0.01 . 1 . . . . . 30 Q NH . 16123 1 90 . 1 . 1 30 30 GLN CA C 13 53.1 0.1 . 1 . . . . . 30 Q CA . 16123 1 91 . 1 . 1 30 30 GLN CB C 13 31.2 0.1 . 1 . . . . . 30 Q CB . 16123 1 92 . 1 . 1 30 30 GLN N N 15 118.6 0.2 . 1 . . . . . 30 Q N . 16123 1 93 . 1 . 1 32 32 MET H H 1 9.63 0.01 . 1 . . . . . 32 M NH . 16123 1 94 . 1 . 1 32 32 MET CA C 13 56.6 0.1 . 1 . . . . . 32 M CA . 16123 1 95 . 1 . 1 32 32 MET CB C 13 36.7 0.1 . 1 . . . . . 32 M CB . 16123 1 96 . 1 . 1 32 32 MET N N 15 125.5 0.2 . 1 . . . . . 32 M N . 16123 1 97 . 1 . 1 33 33 THR H H 1 8.91 0.01 . 1 . . . . . 33 T NH . 16123 1 98 . 1 . 1 33 33 THR CA C 13 64.0 0.1 . 1 . . . . . 33 T CA . 16123 1 99 . 1 . 1 33 33 THR CB C 13 68.4 0.1 . 1 . . . . . 33 T CB . 16123 1 100 . 1 . 1 33 33 THR N N 15 123.0 0.2 . 1 . . . . . 33 T N . 16123 1 101 . 1 . 1 34 34 PHE H H 1 9.69 0.01 . 1 . . . . . 34 F NH . 16123 1 102 . 1 . 1 34 34 PHE CA C 13 57.4 0.1 . 1 . . . . . 34 F CA . 16123 1 103 . 1 . 1 34 34 PHE CB C 13 42.8 0.1 . 1 . . . . . 34 F CB . 16123 1 104 . 1 . 1 34 34 PHE N N 15 125.0 0.2 . 1 . . . . . 34 F N . 16123 1 105 . 1 . 1 35 35 ARG H H 1 9.53 0.01 . 1 . . . . . 35 R NH . 16123 1 106 . 1 . 1 35 35 ARG CA C 13 53.1 0.1 . 1 . . . . . 35 R CA . 16123 1 107 . 1 . 1 35 35 ARG CB C 13 32.8 0.1 . 1 . . . . . 35 R CB . 16123 1 108 . 1 . 1 35 35 ARG N N 15 121.4 0.2 . 1 . . . . . 35 R N . 16123 1 109 . 1 . 1 36 36 LEU H H 1 8.44 0.01 . 1 . . . . . 36 L NH . 16123 1 110 . 1 . 1 36 36 LEU CA C 13 55.9 0.1 . 1 . . . . . 36 L CA . 16123 1 111 . 1 . 1 36 36 LEU CB C 13 41.6 0.1 . 1 . . . . . 36 L CB . 16123 1 112 . 1 . 1 36 36 LEU N N 15 122.1 0.2 . 1 . . . . . 36 L N . 16123 1 113 . 1 . 1 37 37 LEU H H 1 7.75 0.01 . 1 . . . . . 37 L NH . 16123 1 114 . 1 . 1 37 37 LEU CA C 13 56.3 0.1 . 1 . . . . . 37 L CA . 16123 1 115 . 1 . 1 37 37 LEU CB C 13 44.2 0.1 . 1 . . . . . 37 L CB . 16123 1 116 . 1 . 1 37 37 LEU N N 15 124.0 0.2 . 1 . . . . . 37 L N . 16123 1 117 . 1 . 1 38 38 LEU H H 1 8.29 0.01 . 1 . . . . . 38 L NH . 16123 1 118 . 1 . 1 38 38 LEU CA C 13 57.7 0.1 . 1 . . . . . 38 L CA . 16123 1 119 . 1 . 1 38 38 LEU CB C 13 40.6 0.1 . 1 . . . . . 38 L CB . 16123 1 120 . 1 . 1 38 38 LEU N N 15 112.1 0.2 . 1 . . . . . 38 L N . 16123 1 121 . 1 . 1 39 39 VAL H H 1 7.03 0.01 . 1 . . . . . 39 V NH . 16123 1 122 . 1 . 1 39 39 VAL CA C 13 59.3 0.1 . 1 . . . . . 39 V CA . 16123 1 123 . 1 . 1 39 39 VAL CB C 13 35.0 0.1 . 1 . . . . . 39 V CB . 16123 1 124 . 1 . 1 39 39 VAL N N 15 108.4 0.2 . 1 . . . . . 39 V N . 16123 1 125 . 1 . 1 40 40 ASP H H 1 8.94 0.01 . 1 . . . . . 40 D NH . 16123 1 126 . 1 . 1 40 40 ASP CA C 13 53.6 0.1 . 1 . . . . . 40 D CA . 16123 1 127 . 1 . 1 40 40 ASP CB C 13 42.4 0.1 . 1 . . . . . 40 D CB . 16123 1 128 . 1 . 1 40 40 ASP N N 15 122.8 0.2 . 1 . . . . . 40 D N . 16123 1 129 . 1 . 1 41 41 THR H H 1 8.50 0.01 . 1 . . . . . 41 T NH . 16123 1 130 . 1 . 1 41 41 THR CA C 13 59.4 0.1 . 1 . . . . . 41 T CA . 16123 1 131 . 1 . 1 41 41 THR CB C 13 68.1 0.1 . 1 . . . . . 41 T CB . 16123 1 132 . 1 . 1 41 41 THR N N 15 118.0 0.2 . 1 . . . . . 41 T N . 16123 1 133 . 1 . 1 43 43 GLU H H 1 8.75 0.01 . 1 . . . . . 43 E NH . 16123 1 134 . 1 . 1 43 43 GLU CA C 13 56.9 0.1 . 1 . . . . . 43 E CA . 16123 1 135 . 1 . 1 43 43 GLU CB C 13 31.5 0.1 . 1 . . . . . 43 E CB . 16123 1 136 . 1 . 1 43 43 GLU N N 15 121.7 0.2 . 1 . . . . . 43 E N . 16123 1 137 . 1 . 1 44 44 PHE H H 1 8.89 0.01 . 1 . . . . . 50 F NH . 16123 1 138 . 1 . 1 44 44 PHE CA C 13 63.4 0.1 . 1 . . . . . 50 F CA . 16123 1 139 . 1 . 1 44 44 PHE CB C 13 39.3 0.1 . 1 . . . . . 50 F CB . 16123 1 140 . 1 . 1 44 44 PHE N N 15 119.9 0.2 . 1 . . . . . 50 F N . 16123 1 141 . 1 . 1 45 45 ASN H H 1 7.89 0.01 . 1 . . . . . 51 N NH . 16123 1 142 . 1 . 1 45 45 ASN CA C 13 53.4 0.1 . 1 . . . . . 51 N CA . 16123 1 143 . 1 . 1 45 45 ASN CB C 13 37.5 0.1 . 1 . . . . . 51 N CB . 16123 1 144 . 1 . 1 45 45 ASN N N 15 109.8 0.2 . 1 . . . . . 51 N N . 16123 1 145 . 1 . 1 46 46 GLU H H 1 8.02 0.01 . 1 . . . . . 52 E NH . 16123 1 146 . 1 . 1 46 46 GLU CA C 13 55.1 0.1 . 1 . . . . . 52 E CA . 16123 1 147 . 1 . 1 46 46 GLU CB C 13 32.1 0.1 . 1 . . . . . 52 E CB . 16123 1 148 . 1 . 1 46 46 GLU N N 15 120.4 0.2 . 1 . . . . . 52 E N . 16123 1 149 . 1 . 1 47 47 LYS H H 1 8.55 0.01 . 1 . . . . . 53 K NH . 16123 1 150 . 1 . 1 47 47 LYS CA C 13 59.7 0.1 . 1 . . . . . 53 K CA . 16123 1 151 . 1 . 1 47 47 LYS CB C 13 31.4 0.1 . 1 . . . . . 53 K CB . 16123 1 152 . 1 . 1 47 47 LYS N N 15 124.3 0.2 . 1 . . . . . 53 K N . 16123 1 153 . 1 . 1 48 48 TYR H H 1 8.63 0.01 . 1 . . . . . 54 Y NH . 16123 1 154 . 1 . 1 48 48 TYR CA C 13 62.8 0.1 . 1 . . . . . 54 Y CA . 16123 1 155 . 1 . 1 48 48 TYR CB C 13 34.9 0.1 . 1 . . . . . 54 Y CB . 16123 1 156 . 1 . 1 48 48 TYR N N 15 115.6 0.2 . 1 . . . . . 54 Y N . 16123 1 157 . 1 . 1 49 49 GLY H H 1 8.67 0.01 . 1 . . . . . 55 G NH . 16123 1 158 . 1 . 1 49 49 GLY CA C 13 49.5 0.1 . 1 . . . . . 55 G CA . 16123 1 159 . 1 . 1 49 49 GLY N N 15 109.0 0.2 . 1 . . . . . 55 G N . 16123 1 160 . 1 . 1 51 51 GLU H H 1 9.06 0.01 . 1 . . . . . 57 E NH . 16123 1 161 . 1 . 1 51 51 GLU CA C 13 62.3 0.1 . 1 . . . . . 57 E CA . 16123 1 162 . 1 . 1 51 51 GLU CB C 13 28.0 0.1 . 1 . . . . . 57 E CB . 16123 1 163 . 1 . 1 51 51 GLU N N 15 120.2 0.2 . 1 . . . . . 57 E N . 16123 1 164 . 1 . 1 52 52 ALA H H 1 8.97 0.01 . 1 . . . . . 58 A NH . 16123 1 165 . 1 . 1 52 52 ALA CA C 13 56.7 0.1 . 1 . . . . . 58 A CA . 16123 1 166 . 1 . 1 52 52 ALA CB C 13 17.8 0.1 . 1 . . . . . 58 A CB . 16123 1 167 . 1 . 1 52 52 ALA N N 15 124.5 0.2 . 1 . . . . . 58 A N . 16123 1 168 . 1 . 1 53 53 SER H H 1 8.08 0.01 . 1 . . . . . 59 S NH . 16123 1 169 . 1 . 1 53 53 SER CA C 13 62.5 0.1 . 1 . . . . . 59 S CA . 16123 1 170 . 1 . 1 53 53 SER CB C 13 62.7 0.1 . 1 . . . . . 59 S CB . 16123 1 171 . 1 . 1 53 53 SER N N 15 111.0 0.2 . 1 . . . . . 59 S N . 16123 1 172 . 1 . 1 54 54 ALA H H 1 8.50 0.01 . 1 . . . . . 60 A NH . 16123 1 173 . 1 . 1 54 54 ALA CA C 13 55.5 0.1 . 1 . . . . . 60 A CA . 16123 1 174 . 1 . 1 54 54 ALA CB C 13 18.0 0.1 . 1 . . . . . 60 A CB . 16123 1 175 . 1 . 1 54 54 ALA N N 15 122.0 0.2 . 1 . . . . . 60 A N . 16123 1 176 . 1 . 1 55 55 PHE H H 1 8.23 0.01 . 1 . . . . . 61 F NH . 16123 1 177 . 1 . 1 55 55 PHE CA C 13 62.3 0.1 . 1 . . . . . 61 F CA . 16123 1 178 . 1 . 1 55 55 PHE CB C 13 39.6 0.1 . 1 . . . . . 61 F CB . 16123 1 179 . 1 . 1 55 55 PHE N N 15 120.3 0.2 . 1 . . . . . 61 F N . 16123 1 180 . 1 . 1 56 56 THR H H 1 8.44 0.01 . 1 . . . . . 62 T NH . 16123 1 181 . 1 . 1 56 56 THR CA C 13 67.7 0.1 . 1 . . . . . 62 T CA . 16123 1 182 . 1 . 1 56 56 THR CB C 13 68.0 0.1 . 1 . . . . . 62 T CB . 16123 1 183 . 1 . 1 56 56 THR N N 15 117.4 0.2 . 1 . . . . . 62 T N . 16123 1 184 . 1 . 1 57 57 LYS H H 1 7.94 0.01 . 1 . . . . . 63 K NH . 16123 1 185 . 1 . 1 57 57 LYS CA C 13 61.1 0.1 . 1 . . . . . 63 K CA . 16123 1 186 . 1 . 1 57 57 LYS CB C 13 32.7 0.1 . 1 . . . . . 63 K CB . 16123 1 187 . 1 . 1 57 57 LYS N N 15 120.7 0.2 . 1 . . . . . 63 K N . 16123 1 188 . 1 . 1 58 58 LYS H H 1 7.97 0.01 . 1 . . . . . 64 K NH . 16123 1 189 . 1 . 1 58 58 LYS CA C 13 59.8 0.1 . 1 . . . . . 64 K CA . 16123 1 190 . 1 . 1 58 58 LYS CB C 13 31.7 0.1 . 1 . . . . . 64 K CB . 16123 1 191 . 1 . 1 58 58 LYS N N 15 117.2 0.2 . 1 . . . . . 64 K N . 16123 1 192 . 1 . 1 59 59 MET H H 1 7.69 0.01 . 1 . . . . . 65 M NH . 16123 1 193 . 1 . 1 59 59 MET CA C 13 59.9 0.1 . 1 . . . . . 65 M CA . 16123 1 194 . 1 . 1 59 59 MET CB C 13 32.1 0.1 . 1 . . . . . 65 M CB . 16123 1 195 . 1 . 1 59 59 MET N N 15 116.1 0.2 . 1 . . . . . 65 M N . 16123 1 196 . 1 . 1 60 60 LYS H H 1 7.93 0.01 . 1 . . . . . 66 K NH . 16123 1 197 . 1 . 1 60 60 LYS CA C 13 59.6 0.1 . 1 . . . . . 66 K CA . 16123 1 198 . 1 . 1 60 60 LYS CB C 13 32.5 0.1 . 1 . . . . . 66 K CB . 16123 1 199 . 1 . 1 60 60 LYS N N 15 113.6 0.2 . 1 . . . . . 66 K N . 16123 1 200 . 1 . 1 61 61 GLU H H 1 8.79 0.01 . 1 . . . . . 67 E NH . 16123 1 201 . 1 . 1 61 61 GLU CA C 13 59.6 0.1 . 1 . . . . . 67 E CA . 16123 1 202 . 1 . 1 61 61 GLU CB C 13 28.9 0.1 . 1 . . . . . 67 E CB . 16123 1 203 . 1 . 1 61 61 GLU N N 15 117.5 0.2 . 1 . . . . . 67 E N . 16123 1 204 . 1 . 1 62 62 ASN H H 1 7.46 0.01 . 1 . . . . . 68 N NH . 16123 1 205 . 1 . 1 62 62 ASN CA C 13 53.8 0.1 . 1 . . . . . 68 N CA . 16123 1 206 . 1 . 1 62 62 ASN CB C 13 38.9 0.1 . 1 . . . . . 68 N CB . 16123 1 207 . 1 . 1 62 62 ASN N N 15 113.0 0.2 . 1 . . . . . 68 N N . 16123 1 208 . 1 . 1 63 63 ALA H H 1 6.90 0.01 . 1 . . . . . 69 A NH . 16123 1 209 . 1 . 1 63 63 ALA CA C 13 52.1 0.1 . 1 . . . . . 69 A CA . 16123 1 210 . 1 . 1 63 63 ALA CB C 13 19.0 0.1 . 1 . . . . . 69 A CB . 16123 1 211 . 1 . 1 63 63 ALA N N 15 121.2 0.2 . 1 . . . . . 69 A N . 16123 1 212 . 1 . 1 64 64 LYS H H 1 10.11 0.01 . 1 . . . . . 70 K NH . 16123 1 213 . 1 . 1 64 64 LYS CA C 13 58.3 0.1 . 1 . . . . . 70 K CA . 16123 1 214 . 1 . 1 64 64 LYS CB C 13 32.0 0.1 . 1 . . . . . 70 K CB . 16123 1 215 . 1 . 1 64 64 LYS N N 15 124.8 0.2 . 1 . . . . . 70 K N . 16123 1 216 . 1 . 1 65 65 LYS H H 1 8.92 0.01 . 1 . . . . . 71 K NH . 16123 1 217 . 1 . 1 65 65 LYS CA C 13 56.1 0.1 . 1 . . . . . 71 K CA . 16123 1 218 . 1 . 1 65 65 LYS CB C 13 35.1 0.1 . 1 . . . . . 71 K CB . 16123 1 219 . 1 . 1 65 65 LYS N N 15 121.2 0.2 . 1 . . . . . 71 K N . 16123 1 220 . 1 . 1 66 66 ILE H H 1 9.00 0.01 . 1 . . . . . 72 I NH . 16123 1 221 . 1 . 1 66 66 ILE CA C 13 59.4 0.1 . 1 . . . . . 72 I CA . 16123 1 222 . 1 . 1 66 66 ILE CB C 13 38.1 0.1 . 1 . . . . . 72 I CB . 16123 1 223 . 1 . 1 66 66 ILE N N 15 128.6 0.2 . 1 . . . . . 72 I N . 16123 1 224 . 1 . 1 67 67 GLU H H 1 8.75 0.01 . 1 . . . . . 73 E NH . 16123 1 225 . 1 . 1 67 67 GLU CA C 13 54.5 0.1 . 1 . . . . . 73 E CA . 16123 1 226 . 1 . 1 67 67 GLU CB C 13 36.0 0.1 . 1 . . . . . 73 E CB . 16123 1 227 . 1 . 1 67 67 GLU N N 15 122.9 0.2 . 1 . . . . . 73 E N . 16123 1 228 . 1 . 1 68 68 VAL H H 1 9.57 0.01 . 1 . . . . . 74 V NH . 16123 1 229 . 1 . 1 68 68 VAL CA C 13 60.3 0.1 . 1 . . . . . 74 V CA . 16123 1 230 . 1 . 1 68 68 VAL N N 15 116.8 0.2 . 1 . . . . . 74 V N . 16123 1 231 . 1 . 1 69 69 GLU H H 1 8.94 0.01 . 1 . . . . . 75 E NH . 16123 1 232 . 1 . 1 69 69 GLU CA C 13 55.2 0.1 . 1 . . . . . 75 E CA . 16123 1 233 . 1 . 1 69 69 GLU CB C 13 35.6 0.1 . 1 . . . . . 75 E CB . 16123 1 234 . 1 . 1 69 69 GLU N N 15 126.4 0.2 . 1 . . . . . 75 E N . 16123 1 235 . 1 . 1 70 70 PHE H H 1 8.88 0.01 . 1 . . . . . 76 F NH . 16123 1 236 . 1 . 1 70 70 PHE CA C 13 60.2 0.1 . 1 . . . . . 76 F CA . 16123 1 237 . 1 . 1 70 70 PHE CB C 13 39.6 0.1 . 1 . . . . . 76 F CB . 16123 1 238 . 1 . 1 70 70 PHE N N 15 125.7 0.2 . 1 . . . . . 76 F N . 16123 1 239 . 1 . 1 71 71 ASP H H 1 9.39 0.01 . 1 . . . . . 77 D NH . 16123 1 240 . 1 . 1 71 71 ASP CA C 13 52.2 0.1 . 1 . . . . . 77 D CA . 16123 1 241 . 1 . 1 71 71 ASP CB C 13 43.2 0.1 . 1 . . . . . 77 D CB . 16123 1 242 . 1 . 1 71 71 ASP N N 15 122.6 0.2 . 1 . . . . . 77 D N . 16123 1 243 . 1 . 1 72 72 LYS H H 1 10.52 0.01 . 1 . . . . . 78 K NH . 16123 1 244 . 1 . 1 72 72 LYS CA C 13 57.6 0.1 . 1 . . . . . 78 K CA . 16123 1 245 . 1 . 1 72 72 LYS CB C 13 33.0 0.1 . 1 . . . . . 78 K CB . 16123 1 246 . 1 . 1 72 72 LYS N N 15 118.1 0.2 . 1 . . . . . 78 K N . 16123 1 247 . 1 . 1 73 73 GLY H H 1 8.14 0.01 . 1 . . . . . 79 G NH . 16123 1 248 . 1 . 1 73 73 GLY CA C 13 45.4 0.1 . 1 . . . . . 79 G CA . 16123 1 249 . 1 . 1 73 73 GLY N N 15 111.3 0.2 . 1 . . . . . 79 G N . 16123 1 250 . 1 . 1 74 74 GLN H H 1 8.21 0.01 . 1 . . . . . 80 N NH . 16123 1 251 . 1 . 1 74 74 GLN CA C 13 57.5 0.1 . 1 . . . . . 80 N CA . 16123 1 252 . 1 . 1 74 74 GLN CB C 13 29.6 0.1 . 1 . . . . . 80 N CB . 16123 1 253 . 1 . 1 74 74 GLN N N 15 122.3 0.2 . 1 . . . . . 80 N N . 16123 1 254 . 1 . 1 75 75 ARG H H 1 8.71 0.01 . 1 . . . . . 81 R NH . 16123 1 255 . 1 . 1 75 75 ARG CA C 13 58.9 0.1 . 1 . . . . . 81 R CA . 16123 1 256 . 1 . 1 75 75 ARG CB C 13 32.0 0.1 . 1 . . . . . 81 R CB . 16123 1 257 . 1 . 1 75 75 ARG N N 15 122.9 0.2 . 1 . . . . . 81 R N . 16123 1 258 . 1 . 1 76 76 THR H H 1 7.29 0.01 . 1 . . . . . 82 T NH . 16123 1 259 . 1 . 1 76 76 THR CA C 13 58.8 0.1 . 1 . . . . . 82 T CA . 16123 1 260 . 1 . 1 76 76 THR CB C 13 72.3 0.1 . 1 . . . . . 82 T CB . 16123 1 261 . 1 . 1 76 76 THR N N 15 105.5 0.2 . 1 . . . . . 82 T N . 16123 1 262 . 1 . 1 77 77 ASP H H 1 8.62 0.01 . 1 . . . . . 83 D NH . 16123 1 263 . 1 . 1 77 77 ASP CA C 13 52.5 0.1 . 1 . . . . . 83 D CA . 16123 1 264 . 1 . 1 77 77 ASP CB C 13 41.5 0.1 . 1 . . . . . 83 D CB . 16123 1 265 . 1 . 1 77 77 ASP N N 15 120.3 0.2 . 1 . . . . . 83 D N . 16123 1 266 . 1 . 1 79 79 TYR H H 1 7.94 0.01 . 1 . . . . . 85 Y NH . 16123 1 267 . 1 . 1 79 79 TYR CA C 13 57.5 0.1 . 1 . . . . . 85 Y CA . 16123 1 268 . 1 . 1 79 79 TYR CB C 13 37.8 0.1 . 1 . . . . . 85 Y CB . 16123 1 269 . 1 . 1 79 79 TYR N N 15 118.5 0.2 . 1 . . . . . 85 Y N . 16123 1 270 . 1 . 1 80 80 GLY H H 1 8.14 0.01 . 1 . . . . . 86 G NH . 16123 1 271 . 1 . 1 80 80 GLY CA C 13 46.0 0.1 . 1 . . . . . 86 G CA . 16123 1 272 . 1 . 1 80 80 GLY N N 15 107.9 0.2 . 1 . . . . . 86 G N . 16123 1 273 . 1 . 1 81 81 ARG H H 1 8.53 0.01 . 1 . . . . . 87 R NH . 16123 1 274 . 1 . 1 81 81 ARG CA C 13 56.4 0.1 . 1 . . . . . 87 R CA . 16123 1 275 . 1 . 1 81 81 ARG N N 15 120.9 0.2 . 1 . . . . . 87 R N . 16123 1 276 . 1 . 1 82 82 GLY H H 1 8.70 0.01 . 1 . . . . . 88 G NH . 16123 1 277 . 1 . 1 82 82 GLY CA C 13 45.8 0.1 . 1 . . . . . 88 G CA . 16123 1 278 . 1 . 1 82 82 GLY N N 15 108.0 0.2 . 1 . . . . . 88 G N . 16123 1 279 . 1 . 1 83 83 LEU H H 1 8.36 0.01 . 1 . . . . . 89 L NH . 16123 1 280 . 1 . 1 83 83 LEU CA C 13 53.6 0.1 . 1 . . . . . 89 L CA . 16123 1 281 . 1 . 1 83 83 LEU CB C 13 41.9 0.1 . 1 . . . . . 89 L CB . 16123 1 282 . 1 . 1 83 83 LEU N N 15 125.2 0.2 . 1 . . . . . 89 L N . 16123 1 283 . 1 . 1 84 84 ALA H H 1 7.59 0.01 . 1 . . . . . 90 A NH . 16123 1 284 . 1 . 1 84 84 ALA CA C 13 51.3 0.1 . 1 . . . . . 90 A CA . 16123 1 285 . 1 . 1 84 84 ALA CB C 13 23.4 0.1 . 1 . . . . . 90 A CB . 16123 1 286 . 1 . 1 84 84 ALA N N 15 120.1 0.2 . 1 . . . . . 90 A N . 16123 1 287 . 1 . 1 85 85 TYR H H 1 9.01 0.01 . 1 . . . . . 91 Y NH . 16123 1 288 . 1 . 1 85 85 TYR CA C 13 57.8 0.1 . 1 . . . . . 91 Y CA . 16123 1 289 . 1 . 1 85 85 TYR CB C 13 37.4 0.1 . 1 . . . . . 91 Y CB . 16123 1 290 . 1 . 1 85 85 TYR N N 15 122.7 0.2 . 1 . . . . . 91 Y N . 16123 1 291 . 1 . 1 86 86 ILE H H 1 8.01 0.01 . 1 . . . . . 92 I NH . 16123 1 292 . 1 . 1 86 86 ILE CA C 13 59.9 0.1 . 1 . . . . . 92 I CA . 16123 1 293 . 1 . 1 86 86 ILE CB C 13 38.8 0.1 . 1 . . . . . 92 I CB . 16123 1 294 . 1 . 1 86 86 ILE N N 15 121.6 0.2 . 1 . . . . . 92 I N . 16123 1 295 . 1 . 1 87 87 TYR H H 1 9.55 0.01 . 1 . . . . . 93 Y NH . 16123 1 296 . 1 . 1 87 87 TYR CA C 13 56.9 0.1 . 1 . . . . . 93 Y CA . 16123 1 297 . 1 . 1 87 87 TYR CB C 13 41.3 0.1 . 1 . . . . . 93 Y CB . 16123 1 298 . 1 . 1 87 87 TYR N N 15 125.9 0.2 . 1 . . . . . 93 Y N . 16123 1 299 . 1 . 1 88 88 ALA H H 1 9.22 0.01 . 1 . . . . . 94 A NH . 16123 1 300 . 1 . 1 88 88 ALA CA C 13 50.3 0.1 . 1 . . . . . 94 A CA . 16123 1 301 . 1 . 1 88 88 ALA CB C 13 20.5 0.1 . 1 . . . . . 94 A CB . 16123 1 302 . 1 . 1 88 88 ALA N N 15 124.9 0.2 . 1 . . . . . 94 A N . 16123 1 303 . 1 . 1 89 89 ASP H H 1 9.77 0.01 . 1 . . . . . 95 D NH . 16123 1 304 . 1 . 1 89 89 ASP CA C 13 56.9 0.1 . 1 . . . . . 95 D CA . 16123 1 305 . 1 . 1 89 89 ASP CB C 13 39.3 0.1 . 1 . . . . . 95 D CB . 16123 1 306 . 1 . 1 89 89 ASP N N 15 126.9 0.2 . 1 . . . . . 95 D N . 16123 1 307 . 1 . 1 90 90 GLY H H 1 9.40 0.01 . 1 . . . . . 96 G NH . 16123 1 308 . 1 . 1 90 90 GLY CA C 13 45.9 0.1 . 1 . . . . . 96 G CA . 16123 1 309 . 1 . 1 90 90 GLY N N 15 102.7 0.2 . 1 . . . . . 96 G N . 16123 1 310 . 1 . 1 91 91 LYS H H 1 7.87 0.01 . 1 . . . . . 97 K NH . 16123 1 311 . 1 . 1 91 91 LYS CA C 13 54.8 0.1 . 1 . . . . . 97 K CA . 16123 1 312 . 1 . 1 91 91 LYS CB C 13 32.7 0.1 . 1 . . . . . 97 K CB . 16123 1 313 . 1 . 1 91 91 LYS N N 15 121.0 0.2 . 1 . . . . . 97 K N . 16123 1 314 . 1 . 1 92 92 MET H H 1 9.38 0.01 . 1 . . . . . 98 M NH . 16123 1 315 . 1 . 1 92 92 MET CA C 13 56.9 0.1 . 1 . . . . . 98 M CA . 16123 1 316 . 1 . 1 92 92 MET CB C 13 34.0 0.1 . 1 . . . . . 98 M CB . 16123 1 317 . 1 . 1 92 92 MET N N 15 126.5 0.2 . 1 . . . . . 98 M N . 16123 1 318 . 1 . 1 93 93 VAL H H 1 10.20 0.01 . 1 . . . . . 99 V NH . 16123 1 319 . 1 . 1 93 93 VAL CA C 13 66.5 0.1 . 1 . . . . . 99 V CA . 16123 1 320 . 1 . 1 93 93 VAL CB C 13 31.8 0.1 . 1 . . . . . 99 V CB . 16123 1 321 . 1 . 1 93 93 VAL N N 15 135.5 0.2 . 1 . . . . . 99 V N . 16123 1 322 . 1 . 1 94 94 ASN H H 1 9.72 0.01 . 1 . . . . . 100 N NH . 16123 1 323 . 1 . 1 94 94 ASN CA C 13 57.4 0.1 . 1 . . . . . 100 N CA . 16123 1 324 . 1 . 1 94 94 ASN CB C 13 34.5 0.1 . 1 . . . . . 100 N CB . 16123 1 325 . 1 . 1 94 94 ASN N N 15 108.9 0.2 . 1 . . . . . 100 N N . 16123 1 326 . 1 . 1 95 95 GLU H H 1 6.09 0.01 . 1 . . . . . 101 E NH . 16123 1 327 . 1 . 1 95 95 GLU CA C 13 59.6 0.1 . 1 . . . . . 101 E CA . 16123 1 328 . 1 . 1 95 95 GLU CB C 13 30.8 0.1 . 1 . . . . . 101 E CB . 16123 1 329 . 1 . 1 95 95 GLU N N 15 112.7 0.2 . 1 . . . . . 101 E N . 16123 1 330 . 1 . 1 96 96 ALA H H 1 7.87 0.01 . 1 . . . . . 102 A NH . 16123 1 331 . 1 . 1 96 96 ALA CA C 13 55.8 0.1 . 1 . . . . . 102 A CA . 16123 1 332 . 1 . 1 96 96 ALA CB C 13 17.9 0.1 . 1 . . . . . 102 A CB . 16123 1 333 . 1 . 1 96 96 ALA N N 15 121.8 0.2 . 1 . . . . . 102 A N . 16123 1 334 . 1 . 1 97 97 LEU H H 1 8.19 0.01 . 1 . . . . . 103 L NH . 16123 1 335 . 1 . 1 97 97 LEU CA C 13 58.6 0.1 . 1 . . . . . 103 L CA . 16123 1 336 . 1 . 1 97 97 LEU CB C 13 44.6 0.1 . 1 . . . . . 103 L CB . 16123 1 337 . 1 . 1 97 97 LEU N N 15 116.2 0.2 . 1 . . . . . 103 L N . 16123 1 338 . 1 . 1 98 98 VAL H H 1 6.86 0.01 . 1 . . . . . 104 V NH . 16123 1 339 . 1 . 1 98 98 VAL CA C 13 65.8 0.1 . 1 . . . . . 104 V CA . 16123 1 340 . 1 . 1 98 98 VAL CB C 13 31.6 0.1 . 1 . . . . . 104 V CB . 16123 1 341 . 1 . 1 98 98 VAL N N 15 116.1 0.2 . 1 . . . . . 104 V N . 16123 1 342 . 1 . 1 99 99 ARG H H 1 9.20 0.01 . 1 . . . . . 105 R NH . 16123 1 343 . 1 . 1 99 99 ARG CA C 13 57.3 0.1 . 1 . . . . . 105 R CA . 16123 1 344 . 1 . 1 99 99 ARG CB C 13 28.4 0.1 . 1 . . . . . 105 R CB . 16123 1 345 . 1 . 1 99 99 ARG N N 15 122.2 0.2 . 1 . . . . . 105 R N . 16123 1 346 . 1 . 1 100 100 GLN H H 1 7.19 0.01 . 1 . . . . . 106 Q NH . 16123 1 347 . 1 . 1 100 100 GLN CA C 13 54.4 0.1 . 1 . . . . . 106 Q CA . 16123 1 348 . 1 . 1 100 100 GLN N N 15 112.2 0.2 . 1 . . . . . 106 Q N . 16123 1 349 . 1 . 1 101 101 GLY H H 1 8.14 0.01 . 1 . . . . . 107 G NH . 16123 1 350 . 1 . 1 101 101 GLY CA C 13 47.0 0.1 . 1 . . . . . 107 G CA . 16123 1 351 . 1 . 1 101 101 GLY N N 15 106.6 0.2 . 1 . . . . . 107 G N . 16123 1 352 . 1 . 1 102 102 LEU H H 1 7.69 0.01 . 1 . . . . . 108 L NH . 16123 1 353 . 1 . 1 102 102 LEU CA C 13 53.8 0.1 . 1 . . . . . 108 L CA . 16123 1 354 . 1 . 1 102 102 LEU CB C 13 43.1 0.1 . 1 . . . . . 108 L CB . 16123 1 355 . 1 . 1 102 102 LEU N N 15 114.6 0.2 . 1 . . . . . 108 L N . 16123 1 356 . 1 . 1 103 103 ALA H H 1 6.99 0.01 . 1 . . . . . 109 A NH . 16123 1 357 . 1 . 1 103 103 ALA CA C 13 51.1 0.1 . 1 . . . . . 109 A CA . 16123 1 358 . 1 . 1 103 103 ALA CB C 13 24.3 0.1 . 1 . . . . . 109 A CB . 16123 1 359 . 1 . 1 103 103 ALA N N 15 112.1 0.2 . 1 . . . . . 109 A N . 16123 1 360 . 1 . 1 104 104 LYS H H 1 8.00 0.01 . 1 . . . . . 110 K NH . 16123 1 361 . 1 . 1 104 104 LYS CA C 13 54.9 0.1 . 1 . . . . . 110 K CA . 16123 1 362 . 1 . 1 104 104 LYS CB C 13 35.2 0.1 . 1 . . . . . 110 K CB . 16123 1 363 . 1 . 1 104 104 LYS N N 15 117.7 0.2 . 1 . . . . . 110 K N . 16123 1 364 . 1 . 1 105 105 VAL H H 1 9.04 0.01 . 1 . . . . . 111 V NH . 16123 1 365 . 1 . 1 105 105 VAL CA C 13 64.0 0.1 . 1 . . . . . 111 V CA . 16123 1 366 . 1 . 1 105 105 VAL N N 15 121.7 0.2 . 1 . . . . . 111 V N . 16123 1 367 . 1 . 1 106 106 ALA H H 1 7.77 0.01 . 1 . . . . . 112 A NH . 16123 1 368 . 1 . 1 106 106 ALA CA C 13 51.7 0.1 . 1 . . . . . 112 A CA . 16123 1 369 . 1 . 1 106 106 ALA CB C 13 21.5 0.1 . 1 . . . . . 112 A CB . 16123 1 370 . 1 . 1 106 106 ALA N N 15 131.5 0.2 . 1 . . . . . 112 A N . 16123 1 371 . 1 . 1 110 110 LYS H H 1 8.64 0.01 . 1 . . . . . 116 K NH . 16123 1 372 . 1 . 1 110 110 LYS CA C 13 58.2 0.1 . 1 . . . . . 116 K CA . 16123 1 373 . 1 . 1 110 110 LYS CB C 13 31.6 0.1 . 1 . . . . . 116 K CB . 16123 1 374 . 1 . 1 110 110 LYS N N 15 123.6 0.2 . 1 . . . . . 116 K N . 16123 1 375 . 1 . 1 111 111 GLY H H 1 8.55 0.01 . 1 . . . . . 117 G NH . 16123 1 376 . 1 . 1 111 111 GLY CA C 13 46.0 0.1 . 1 . . . . . 117 G CA . 16123 1 377 . 1 . 1 111 111 GLY N N 15 109.2 0.2 . 1 . . . . . 117 G N . 16123 1 378 . 1 . 1 112 112 ASN H H 1 7.90 0.01 . 1 . . . . . 118 N NH . 16123 1 379 . 1 . 1 112 112 ASN CA C 13 52.0 0.1 . 1 . . . . . 118 N CA . 16123 1 380 . 1 . 1 112 112 ASN CB C 13 38.0 0.1 . 1 . . . . . 118 N CB . 16123 1 381 . 1 . 1 112 112 ASN N N 15 120.2 0.2 . 1 . . . . . 118 N N . 16123 1 382 . 1 . 1 113 113 ASN H H 1 7.75 0.01 . 1 . . . . . 119 N NH . 16123 1 383 . 1 . 1 113 113 ASN CA C 13 52.4 0.1 . 1 . . . . . 119 N CA . 16123 1 384 . 1 . 1 113 113 ASN CB C 13 39.1 0.1 . 1 . . . . . 119 N CB . 16123 1 385 . 1 . 1 113 113 ASN N N 15 116.4 0.2 . 1 . . . . . 119 N N . 16123 1 386 . 1 . 1 114 114 THR H H 1 10.42 0.01 . 1 . . . . . 120 T NH . 16123 1 387 . 1 . 1 114 114 THR CA C 13 69.9 0.1 . 1 . . . . . 120 T CA . 16123 1 388 . 1 . 1 114 114 THR CB C 13 66.7 0.1 . 1 . . . . . 120 T CB . 16123 1 389 . 1 . 1 114 114 THR N N 15 123.3 0.2 . 1 . . . . . 120 T N . 16123 1 390 . 1 . 1 115 115 HIS H H 1 6.90 0.01 . 1 . . . . . 121 H NH . 16123 1 391 . 1 . 1 115 115 HIS CA C 13 54.5 0.1 . 1 . . . . . 121 H CA . 16123 1 392 . 1 . 1 115 115 HIS CB C 13 29.5 0.1 . 1 . . . . . 121 H CB . 16123 1 393 . 1 . 1 115 115 HIS N N 15 113.0 0.2 . 1 . . . . . 121 H N . 16123 1 394 . 1 . 1 116 116 GLU H H 1 7.46 0.01 . 1 . . . . . 122 E NH . 16123 1 395 . 1 . 1 116 116 GLU CA C 13 62.0 0.1 . 1 . . . . . 122 E CA . 16123 1 396 . 1 . 1 116 116 GLU CB C 13 27.8 0.1 . 1 . . . . . 122 E CB . 16123 1 397 . 1 . 1 116 116 GLU N N 15 120.1 0.2 . 1 . . . . . 122 E N . 16123 1 398 . 1 . 1 117 117 GLN H H 1 8.92 0.01 . 1 . . . . . 123 Q NH . 16123 1 399 . 1 . 1 117 117 GLN CA C 13 60.3 0.1 . 1 . . . . . 123 Q CA . 16123 1 400 . 1 . 1 117 117 GLN CB C 13 27.0 0.1 . 1 . . . . . 123 Q CB . 16123 1 401 . 1 . 1 117 117 GLN N N 15 116.9 0.2 . 1 . . . . . 123 Q N . 16123 1 402 . 1 . 1 118 118 LEU H H 1 7.94 0.01 . 1 . . . . . 124 L NH . 16123 1 403 . 1 . 1 118 118 LEU CA C 13 58.9 0.1 . 1 . . . . . 124 L CA . 16123 1 404 . 1 . 1 118 118 LEU CB C 13 41.9 0.1 . 1 . . . . . 124 L CB . 16123 1 405 . 1 . 1 118 118 LEU N N 15 121.8 0.2 . 1 . . . . . 124 L N . 16123 1 406 . 1 . 1 119 119 LEU H H 1 8.08 0.01 . 1 . . . . . 125 L NH . 16123 1 407 . 1 . 1 119 119 LEU CA C 13 59.0 0.1 . 1 . . . . . 125 L CA . 16123 1 408 . 1 . 1 119 119 LEU CB C 13 40.6 0.1 . 1 . . . . . 125 L CB . 16123 1 409 . 1 . 1 119 119 LEU N N 15 120.3 0.2 . 1 . . . . . 125 L N . 16123 1 410 . 1 . 1 120 120 ARG H H 1 9.00 0.01 . 1 . . . . . 126 R NH . 16123 1 411 . 1 . 1 120 120 ARG CA C 13 60.6 0.1 . 1 . . . . . 126 R CA . 16123 1 412 . 1 . 1 120 120 ARG CB C 13 28.9 0.1 . 1 . . . . . 126 R CB . 16123 1 413 . 1 . 1 120 120 ARG N N 15 119.4 0.2 . 1 . . . . . 126 R N . 16123 1 414 . 1 . 1 121 121 LYS H H 1 8.18 0.01 . 1 . . . . . 127 K NH . 16123 1 415 . 1 . 1 121 121 LYS CA C 13 60.4 0.1 . 1 . . . . . 127 K CA . 16123 1 416 . 1 . 1 121 121 LYS CB C 13 31.8 0.1 . 1 . . . . . 127 K CB . 16123 1 417 . 1 . 1 121 121 LYS N N 15 121.8 0.2 . 1 . . . . . 127 K N . 16123 1 418 . 1 . 1 122 122 ALA H H 1 7.39 0.01 . 1 . . . . . 128 A NH . 16123 1 419 . 1 . 1 122 122 ALA CA C 13 55.6 0.1 . 1 . . . . . 128 A CA . 16123 1 420 . 1 . 1 122 122 ALA CB C 13 17.5 0.1 . 1 . . . . . 128 A CB . 16123 1 421 . 1 . 1 122 122 ALA N N 15 122.7 0.2 . 1 . . . . . 128 A N . 16123 1 422 . 1 . 1 123 123 GLU H H 1 8.39 0.01 . 1 . . . . . 129 E NH . 16123 1 423 . 1 . 1 123 123 GLU CA C 13 59.6 0.1 . 1 . . . . . 129 E CA . 16123 1 424 . 1 . 1 123 123 GLU CB C 13 31.0 0.1 . 1 . . . . . 129 E CB . 16123 1 425 . 1 . 1 123 123 GLU N N 15 120.7 0.2 . 1 . . . . . 129 E N . 16123 1 426 . 1 . 1 124 124 ALA H H 1 8.03 0.01 . 1 . . . . . 130 A NH . 16123 1 427 . 1 . 1 124 124 ALA CA C 13 55.4 0.1 . 1 . . . . . 130 A CA . 16123 1 428 . 1 . 1 124 124 ALA CB C 13 17.4 0.1 . 1 . . . . . 130 A CB . 16123 1 429 . 1 . 1 124 124 ALA N N 15 119.0 0.2 . 1 . . . . . 130 A N . 16123 1 430 . 1 . 1 125 125 GLN H H 1 7.56 0.01 . 1 . . . . . 131 Q NH . 16123 1 431 . 1 . 1 125 125 GLN CA C 13 59.1 0.1 . 1 . . . . . 131 Q CA . 16123 1 432 . 1 . 1 125 125 GLN CB C 13 27.8 0.1 . 1 . . . . . 131 Q CB . 16123 1 433 . 1 . 1 125 125 GLN N N 15 118.1 0.2 . 1 . . . . . 131 Q N . 16123 1 434 . 1 . 1 126 126 ALA H H 1 8.03 0.01 . 1 . . . . . 132 A NH . 16123 1 435 . 1 . 1 126 126 ALA CA C 13 56.4 0.1 . 1 . . . . . 132 A CA . 16123 1 436 . 1 . 1 126 126 ALA CB C 13 18.2 0.1 . 1 . . . . . 132 A CB . 16123 1 437 . 1 . 1 126 126 ALA N N 15 122.7 0.2 . 1 . . . . . 132 A N . 16123 1 438 . 1 . 1 127 127 LYS H H 1 8.21 0.01 . 1 . . . . . 133 K NH . 16123 1 439 . 1 . 1 127 127 LYS CA C 13 60.2 0.1 . 1 . . . . . 133 K CA . 16123 1 440 . 1 . 1 127 127 LYS CB C 13 32.1 0.1 . 1 . . . . . 133 K CB . 16123 1 441 . 1 . 1 127 127 LYS N N 15 116.7 0.2 . 1 . . . . . 133 K N . 16123 1 442 . 1 . 1 128 128 LYS H H 1 7.80 0.01 . 1 . . . . . 134 K NH . 16123 1 443 . 1 . 1 128 128 LYS CA C 13 59.9 0.1 . 1 . . . . . 134 K CA . 16123 1 444 . 1 . 1 128 128 LYS CB C 13 32.0 0.1 . 1 . . . . . 134 K CB . 16123 1 445 . 1 . 1 128 128 LYS N N 15 121.9 0.2 . 1 . . . . . 134 K N . 16123 1 446 . 1 . 1 129 129 GLU H H 1 7.66 0.01 . 1 . . . . . 135 E NH . 16123 1 447 . 1 . 1 129 129 GLU CA C 13 57.1 0.1 . 1 . . . . . 135 E CA . 16123 1 448 . 1 . 1 129 129 GLU CB C 13 29.7 0.1 . 1 . . . . . 135 E CB . 16123 1 449 . 1 . 1 129 129 GLU N N 15 115.9 0.2 . 1 . . . . . 135 E N . 16123 1 450 . 1 . 1 130 130 LYS H H 1 7.83 0.01 . 1 . . . . . 136 K NH . 16123 1 451 . 1 . 1 130 130 LYS CA C 13 57.2 0.1 . 1 . . . . . 136 K CA . 16123 1 452 . 1 . 1 130 130 LYS CB C 13 28.9 0.1 . 1 . . . . . 136 K CB . 16123 1 453 . 1 . 1 130 130 LYS N N 15 116.4 0.2 . 1 . . . . . 136 K N . 16123 1 454 . 1 . 1 131 131 LEU H H 1 7.65 0.01 . 1 . . . . . 137 L NH . 16123 1 455 . 1 . 1 131 131 LEU CA C 13 55.5 0.1 . 1 . . . . . 137 L CA . 16123 1 456 . 1 . 1 131 131 LEU CB C 13 43.8 0.1 . 1 . . . . . 137 L CB . 16123 1 457 . 1 . 1 131 131 LEU N N 15 116.6 0.2 . 1 . . . . . 137 L N . 16123 1 458 . 1 . 1 132 132 ASN H H 1 9.08 0.01 . 1 . . . . . 138 N NH . 16123 1 459 . 1 . 1 132 132 ASN CA C 13 57.0 0.1 . 1 . . . . . 138 N CA . 16123 1 460 . 1 . 1 132 132 ASN CB C 13 38.4 0.1 . 1 . . . . . 138 N CB . 16123 1 461 . 1 . 1 132 132 ASN N N 15 118.4 0.2 . 1 . . . . . 138 N N . 16123 1 462 . 1 . 1 133 133 ILE H H 1 8.33 0.01 . 1 . . . . . 139 I NH . 16123 1 463 . 1 . 1 133 133 ILE CA C 13 66.2 0.1 . 1 . . . . . 139 I CA . 16123 1 464 . 1 . 1 133 133 ILE CB C 13 37.4 0.1 . 1 . . . . . 139 I CB . 16123 1 465 . 1 . 1 133 133 ILE N N 15 124.2 0.2 . 1 . . . . . 139 I N . 16123 1 466 . 1 . 1 134 134 TRP H H 1 7.82 0.01 . 1 . . . . . 140 W NH . 16123 1 467 . 1 . 1 134 134 TRP CA C 13 55.3 0.1 . 1 . . . . . 140 W CA . 16123 1 468 . 1 . 1 134 134 TRP CB C 13 29.8 0.1 . 1 . . . . . 140 W CB . 16123 1 469 . 1 . 1 134 134 TRP N N 15 119.0 0.2 . 1 . . . . . 140 W N . 16123 1 470 . 1 . 1 135 135 SER H H 1 8.11 0.01 . 1 . . . . . 141 S NH . 16123 1 471 . 1 . 1 135 135 SER CA C 13 60.5 0.1 . 1 . . . . . 141 S CA . 16123 1 472 . 1 . 1 135 135 SER CB C 13 64.2 0.1 . 1 . . . . . 141 S CB . 16123 1 473 . 1 . 1 135 135 SER N N 15 115.7 0.2 . 1 . . . . . 141 S N . 16123 1 474 . 1 . 1 136 136 GLU H H 1 7.99 0.01 . 1 . . . . . 142 E NH . 16123 1 475 . 1 . 1 136 136 GLU CA C 13 56.6 0.1 . 1 . . . . . 142 E CA . 16123 1 476 . 1 . 1 136 136 GLU CB C 13 30.3 0.1 . 1 . . . . . 142 E CB . 16123 1 477 . 1 . 1 136 136 GLU N N 15 120.8 0.2 . 1 . . . . . 142 E N . 16123 1 478 . 1 . 1 137 137 ASP H H 1 8.38 0.01 . 1 . . . . . 143 D NH . 16123 1 479 . 1 . 1 137 137 ASP CA C 13 55.3 0.1 . 1 . . . . . 143 D CA . 16123 1 480 . 1 . 1 137 137 ASP CB C 13 40.9 0.1 . 1 . . . . . 143 D CB . 16123 1 481 . 1 . 1 137 137 ASP N N 15 121.1 0.2 . 1 . . . . . 143 D N . 16123 1 482 . 1 . 1 138 138 ASN H H 1 8.44 0.01 . 1 . . . . . 144 N NH . 16123 1 483 . 1 . 1 138 138 ASN CA C 13 53.6 0.1 . 1 . . . . . 144 N CA . 16123 1 484 . 1 . 1 138 138 ASN N N 15 118.9 0.2 . 1 . . . . . 144 N N . 16123 1 485 . 1 . 1 139 139 ALA H H 1 8.26 0.01 . 1 . . . . . 145 A NH . 16123 1 486 . 1 . 1 139 139 ALA CA C 13 53.7 0.1 . 1 . . . . . 145 A CA . 16123 1 487 . 1 . 1 139 139 ALA CB C 13 18.9 0.1 . 1 . . . . . 145 A CB . 16123 1 488 . 1 . 1 139 139 ALA N N 15 123.6 0.2 . 1 . . . . . 145 A N . 16123 1 489 . 1 . 1 140 140 ASP H H 1 8.37 0.01 . 1 . . . . . 146 D NH . 16123 1 490 . 1 . 1 140 140 ASP CA C 13 54.9 0.1 . 1 . . . . . 146 D CA . 16123 1 491 . 1 . 1 140 140 ASP CB C 13 40.9 0.1 . 1 . . . . . 146 D CB . 16123 1 492 . 1 . 1 140 140 ASP N N 15 118.6 0.2 . 1 . . . . . 146 D N . 16123 1 493 . 1 . 1 141 141 SER H H 1 8.25 0.01 . 1 . . . . . 147 S NH . 16123 1 494 . 1 . 1 141 141 SER CA C 13 59.4 0.1 . 1 . . . . . 147 S CA . 16123 1 495 . 1 . 1 141 141 SER CB C 13 63.6 0.1 . 1 . . . . . 147 S CB . 16123 1 496 . 1 . 1 141 141 SER N N 15 115.8 0.2 . 1 . . . . . 147 S N . 16123 1 497 . 1 . 1 142 142 GLY H H 1 8.50 0.01 . 1 . . . . . 148 G NH . 16123 1 498 . 1 . 1 142 142 GLY CA C 13 46.1 0.1 . 1 . . . . . 148 G CA . 16123 1 499 . 1 . 1 142 142 GLY N N 15 110.7 0.2 . 1 . . . . . 148 G N . 16123 1 500 . 1 . 1 143 143 GLN H H 1 7.86 0.01 . 1 . . . . . 149 Q NH . 16123 1 501 . 1 . 1 143 143 GLN CA C 13 57.8 0.1 . 1 . . . . . 149 Q CA . 16123 1 502 . 1 . 1 143 143 GLN CB C 13 30.0 0.1 . 1 . . . . . 149 Q CB . 16123 1 503 . 1 . 1 143 143 GLN N N 15 124.1 0.2 . 1 . . . . . 149 Q N . 16123 1 stop_ save_