data_50956 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50956 _Entry.Title ; Side chain 1H, 13C, 15N chemical shift assignments of lysine residues in delta+PHS/V66K staphylococcal nuclease selectively labeled with SAIL Lysine ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-05-28 _Entry.Accession_date 2021-05-28 _Entry.Last_release_date 2021-05-31 _Entry.Original_release_date 2021-05-31 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _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 1 _Entry.Generated_software_label $software_1 _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 Mitsuhiro Takeda . . . . 50956 2 Masatsune Kainosho . . . . 50956 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' . 50956 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50956 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 105 50956 '15N chemical shifts' 21 50956 '1H chemical shifts' 105 50956 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 . . 2024-03-08 2021-05-28 update BMRB 'update entry citation' 50956 1 . . 2021-06-10 2021-05-28 original author 'original release' 50956 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50956 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37904773 _Citation.DOI 10.5194/mr-2-223-2021 _Citation.Full_citation . _Citation.Title ; Conformational features and ionization states of Lys side chains in a protein studied using the stereo-array isotope labeling (SAIL) method ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Magn. Reson.' _Citation.Journal_name_full . _Citation.Journal_volume 2 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 223 _Citation.Page_last 237 _Citation.Year 2021 _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 Mitsuhiro Takeda . . . . 50956 1 2 Yohei Miyanoiri . . . . 50956 1 3 Tsutomu Terauchi . . . . 50956 1 4 Masatsune Kainosho . . . . 50956 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID SAIL 50956 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50956 _Assembly.ID 1 _Assembly.Name 'D+PHS/V66K SNase' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 $entity_1 . . yes native no no . . . 50956 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50956 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; MGSSHHHHHHSSGLVPRGSH MATSTKKLHKEPATLIKAID GDTVKLMYKGQPMTFRLLLV DTPEFNEKYGPEASAFTKKM KENAKKIEVEFDKGQRTDKY GRGLAYIYADGKMVNEALVR QGLAKVAYVYKGNNTHEQLL RKAEAQAKKEKLNIWSEDNA DSGQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; The residue numbering follows the wild-type SNase. Since the residues 44 to 49 are deleted, the numbering skips from 44 to 49 are skipped. ; _Entity.Polymer_author_seq_details ; Amino acid mutations (P117G, H124L, S128A, G50F, V51N) were introduced and residue number 44 to 49 (TKHPKK) were deleted. ; _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 164 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 -20 MET . 50956 1 2 -19 GLY . 50956 1 3 -18 SER . 50956 1 4 -17 SER . 50956 1 5 -16 HIS . 50956 1 6 -15 HIS . 50956 1 7 -14 HIS . 50956 1 8 -13 HIS . 50956 1 9 -12 HIS . 50956 1 10 -11 HIS . 50956 1 11 -10 SER . 50956 1 12 -9 SER . 50956 1 13 -8 GLY . 50956 1 14 -7 LEU . 50956 1 15 -6 VAL . 50956 1 16 -5 PRO . 50956 1 17 -4 ARG . 50956 1 18 -3 GLY . 50956 1 19 -2 SER . 50956 1 20 -1 HIS . 50956 1 21 0 MET . 50956 1 22 1 ALA . 50956 1 23 2 THR . 50956 1 24 3 SER . 50956 1 25 4 THR . 50956 1 26 5 LYS . 50956 1 27 6 LYS . 50956 1 28 7 LEU . 50956 1 29 8 HIS . 50956 1 30 9 LYS . 50956 1 31 10 GLU . 50956 1 32 11 PRO . 50956 1 33 12 ALA . 50956 1 34 13 THR . 50956 1 35 14 LEU . 50956 1 36 15 ILE . 50956 1 37 16 LYS . 50956 1 38 17 ALA . 50956 1 39 18 ILE . 50956 1 40 19 ASP . 50956 1 41 20 GLY . 50956 1 42 21 ASP . 50956 1 43 22 THR . 50956 1 44 23 VAL . 50956 1 45 24 LYS . 50956 1 46 25 LEU . 50956 1 47 26 MET . 50956 1 48 27 TYR . 50956 1 49 28 LYS . 50956 1 50 29 GLY . 50956 1 51 30 GLN . 50956 1 52 31 PRO . 50956 1 53 32 MET . 50956 1 54 33 THR . 50956 1 55 34 PHE . 50956 1 56 35 ARG . 50956 1 57 36 LEU . 50956 1 58 37 LEU . 50956 1 59 38 LEU . 50956 1 60 39 VAL . 50956 1 61 40 ASP . 50956 1 62 41 THR . 50956 1 63 42 PRO . 50956 1 64 43 GLU . 50956 1 65 50 PHE . 50956 1 66 51 ASN . 50956 1 67 52 GLU . 50956 1 68 53 LYS . 50956 1 69 54 TYR . 50956 1 70 55 GLY . 50956 1 71 56 PRO . 50956 1 72 57 GLU . 50956 1 73 58 ALA . 50956 1 74 59 SER . 50956 1 75 60 ALA . 50956 1 76 61 PHE . 50956 1 77 62 THR . 50956 1 78 63 LYS . 50956 1 79 64 LYS . 50956 1 80 65 MET . 50956 1 81 66 LYS . 50956 1 82 67 GLU . 50956 1 83 68 ASN . 50956 1 84 69 ALA . 50956 1 85 70 LYS . 50956 1 86 71 LYS . 50956 1 87 72 ILE . 50956 1 88 73 GLU . 50956 1 89 74 VAL . 50956 1 90 75 GLU . 50956 1 91 76 PHE . 50956 1 92 77 ASP . 50956 1 93 78 LYS . 50956 1 94 79 GLY . 50956 1 95 80 GLN . 50956 1 96 81 ARG . 50956 1 97 82 THR . 50956 1 98 83 ASP . 50956 1 99 84 LYS . 50956 1 100 85 TYR . 50956 1 101 86 GLY . 50956 1 102 87 ARG . 50956 1 103 88 GLY . 50956 1 104 89 LEU . 50956 1 105 90 ALA . 50956 1 106 91 TYR . 50956 1 107 92 ILE . 50956 1 108 93 TYR . 50956 1 109 94 ALA . 50956 1 110 95 ASP . 50956 1 111 96 GLY . 50956 1 112 97 LYS . 50956 1 113 98 MET . 50956 1 114 99 VAL . 50956 1 115 100 ASN . 50956 1 116 101 GLU . 50956 1 117 102 ALA . 50956 1 118 103 LEU . 50956 1 119 104 VAL . 50956 1 120 105 ARG . 50956 1 121 106 GLN . 50956 1 122 107 GLY . 50956 1 123 108 LEU . 50956 1 124 109 ALA . 50956 1 125 110 LYS . 50956 1 126 111 VAL . 50956 1 127 112 ALA . 50956 1 128 113 TYR . 50956 1 129 114 VAL . 50956 1 130 115 TYR . 50956 1 131 116 LYS . 50956 1 132 117 GLY . 50956 1 133 118 ASN . 50956 1 134 119 ASN . 50956 1 135 120 THR . 50956 1 136 121 HIS . 50956 1 137 122 GLU . 50956 1 138 123 GLN . 50956 1 139 124 LEU . 50956 1 140 125 LEU . 50956 1 141 126 ARG . 50956 1 142 127 LYS . 50956 1 143 128 ALA . 50956 1 144 129 GLU . 50956 1 145 130 ALA . 50956 1 146 131 GLN . 50956 1 147 132 ALA . 50956 1 148 133 LYS . 50956 1 149 134 LYS . 50956 1 150 135 GLU . 50956 1 151 136 LYS . 50956 1 152 137 LEU . 50956 1 153 138 ASN . 50956 1 154 139 ILE . 50956 1 155 140 TRP . 50956 1 156 141 SER . 50956 1 157 142 GLU . 50956 1 158 143 ASP . 50956 1 159 144 ASN . 50956 1 160 145 ALA . 50956 1 161 146 ASP . 50956 1 162 147 SER . 50956 1 163 148 GLY . 50956 1 164 149 GLN . 50956 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 50956 1 . GLY 2 2 50956 1 . SER 3 3 50956 1 . SER 4 4 50956 1 . HIS 5 5 50956 1 . HIS 6 6 50956 1 . HIS 7 7 50956 1 . HIS 8 8 50956 1 . HIS 9 9 50956 1 . HIS 10 10 50956 1 . SER 11 11 50956 1 . SER 12 12 50956 1 . GLY 13 13 50956 1 . LEU 14 14 50956 1 . VAL 15 15 50956 1 . PRO 16 16 50956 1 . ARG 17 17 50956 1 . GLY 18 18 50956 1 . SER 19 19 50956 1 . HIS 20 20 50956 1 . MET 21 21 50956 1 . ALA 22 22 50956 1 . THR 23 23 50956 1 . SER 24 24 50956 1 . THR 25 25 50956 1 . LYS 26 26 50956 1 . LYS 27 27 50956 1 . LEU 28 28 50956 1 . HIS 29 29 50956 1 . LYS 30 30 50956 1 . GLU 31 31 50956 1 . PRO 32 32 50956 1 . ALA 33 33 50956 1 . THR 34 34 50956 1 . LEU 35 35 50956 1 . ILE 36 36 50956 1 . LYS 37 37 50956 1 . ALA 38 38 50956 1 . ILE 39 39 50956 1 . ASP 40 40 50956 1 . GLY 41 41 50956 1 . ASP 42 42 50956 1 . THR 43 43 50956 1 . VAL 44 44 50956 1 . LYS 45 45 50956 1 . LEU 46 46 50956 1 . MET 47 47 50956 1 . TYR 48 48 50956 1 . LYS 49 49 50956 1 . GLY 50 50 50956 1 . GLN 51 51 50956 1 . PRO 52 52 50956 1 . MET 53 53 50956 1 . THR 54 54 50956 1 . PHE 55 55 50956 1 . ARG 56 56 50956 1 . LEU 57 57 50956 1 . LEU 58 58 50956 1 . LEU 59 59 50956 1 . VAL 60 60 50956 1 . ASP 61 61 50956 1 . THR 62 62 50956 1 . PRO 63 63 50956 1 . GLU 64 64 50956 1 . PHE 65 65 50956 1 . ASN 66 66 50956 1 . GLU 67 67 50956 1 . LYS 68 68 50956 1 . TYR 69 69 50956 1 . GLY 70 70 50956 1 . PRO 71 71 50956 1 . GLU 72 72 50956 1 . ALA 73 73 50956 1 . SER 74 74 50956 1 . ALA 75 75 50956 1 . PHE 76 76 50956 1 . THR 77 77 50956 1 . LYS 78 78 50956 1 . LYS 79 79 50956 1 . MET 80 80 50956 1 . LYS 81 81 50956 1 . GLU 82 82 50956 1 . ASN 83 83 50956 1 . ALA 84 84 50956 1 . LYS 85 85 50956 1 . LYS 86 86 50956 1 . ILE 87 87 50956 1 . GLU 88 88 50956 1 . VAL 89 89 50956 1 . GLU 90 90 50956 1 . PHE 91 91 50956 1 . ASP 92 92 50956 1 . LYS 93 93 50956 1 . GLY 94 94 50956 1 . GLN 95 95 50956 1 . ARG 96 96 50956 1 . THR 97 97 50956 1 . ASP 98 98 50956 1 . LYS 99 99 50956 1 . TYR 100 100 50956 1 . GLY 101 101 50956 1 . ARG 102 102 50956 1 . GLY 103 103 50956 1 . LEU 104 104 50956 1 . ALA 105 105 50956 1 . TYR 106 106 50956 1 . ILE 107 107 50956 1 . TYR 108 108 50956 1 . ALA 109 109 50956 1 . ASP 110 110 50956 1 . GLY 111 111 50956 1 . LYS 112 112 50956 1 . MET 113 113 50956 1 . VAL 114 114 50956 1 . ASN 115 115 50956 1 . GLU 116 116 50956 1 . ALA 117 117 50956 1 . LEU 118 118 50956 1 . VAL 119 119 50956 1 . ARG 120 120 50956 1 . GLN 121 121 50956 1 . GLY 122 122 50956 1 . LEU 123 123 50956 1 . ALA 124 124 50956 1 . LYS 125 125 50956 1 . VAL 126 126 50956 1 . ALA 127 127 50956 1 . TYR 128 128 50956 1 . VAL 129 129 50956 1 . TYR 130 130 50956 1 . LYS 131 131 50956 1 . GLY 132 132 50956 1 . ASN 133 133 50956 1 . ASN 134 134 50956 1 . THR 135 135 50956 1 . HIS 136 136 50956 1 . GLU 137 137 50956 1 . GLN 138 138 50956 1 . LEU 139 139 50956 1 . LEU 140 140 50956 1 . ARG 141 141 50956 1 . LYS 142 142 50956 1 . ALA 143 143 50956 1 . GLU 144 144 50956 1 . ALA 145 145 50956 1 . GLN 146 146 50956 1 . ALA 147 147 50956 1 . LYS 148 148 50956 1 . LYS 149 149 50956 1 . GLU 150 150 50956 1 . LYS 151 151 50956 1 . LEU 152 152 50956 1 . ASN 153 153 50956 1 . ILE 154 154 50956 1 . TRP 155 155 50956 1 . SER 156 156 50956 1 . GLU 157 157 50956 1 . ASP 158 158 50956 1 . ASN 159 159 50956 1 . ALA 160 160 50956 1 . ASP 161 161 50956 1 . SER 162 162 50956 1 . GLY 163 163 50956 1 . GLN 164 164 50956 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50956 _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 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 50956 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50956 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pET3a . . . 50956 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50956 _Sample.ID 1 _Sample.Name 'D+PHS/V66K Staphylococcus Nuclease selectively labeled with SAIL lysine' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'D+PHS/V66K Staphylococcus Nuclease selectively labeled with SAIL lysine, [U-13C,15N; b2,g2,d2,e3-D4]-Lys' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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' 'SAIL-Lysine( [U-13C,15N; b2,g2,d2,e3-D4]-Lys)' . . 1 $entity_1 . . 1.5 1 2 mM . . . . 50956 1 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 50956 1 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 50956 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50956 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 50956 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'D2O solution' _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 50956 1 pH 8.0 . pH 50956 1 pressure 1 . atm 50956 1 temperature 303 . K 50956 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50956 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version 3.110 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50956 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50956 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 600 spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50956 _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 HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50956 1 2 '2D HE(CE)NZ' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50956 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50956 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details ; While the chemical shifts values of 1H and 13C are referenced following IUPAC manner in this deposition, the two values were referenced to TSP in the cited paper (Magn. Reson. 2, 223-237, 2021). ; 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 na indirect 0.251449530 . . . . . 50956 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50956 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50956 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50956 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Side-chain 1H, 13C, 15N chemical shifts of lysine residues in D+PHS/V66K SNase selectively labeled with SAIL lysine' _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 $chem_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 HCCH-TOCSY' . . . 50956 1 2 '2D HE(CE)NZ' . . . 50956 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50956 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 26 26 LYS HA H 1 4.39 0.02 . 1 . . . . . 5 LYS HA . 50956 1 2 . 1 . 1 26 26 LYS HB3 H 1 1.83 0.02 . 1 . . . . . 5 LYS HB3 . 50956 1 3 . 1 . 1 26 26 LYS HG3 H 1 1.45 0.02 . 1 . . . . . 5 LYS HG3 . 50956 1 4 . 1 . 1 26 26 LYS HD3 H 1 1.70 0.02 . 1 . . . . . 5 LYS HD3 . 50956 1 5 . 1 . 1 26 26 LYS HE2 H 1 3.02 0.02 . 1 . . . . . 5 LYS HE2 . 50956 1 6 . 1 . 1 26 26 LYS CA C 13 56.2 0.2 . 1 . . . . . 5 LYS CA . 50956 1 7 . 1 . 1 26 26 LYS CB C 13 32.6 0.2 . 1 . . . . . 5 LYS CB . 50956 1 8 . 1 . 1 26 26 LYS CG C 13 23.9 0.2 . 1 . . . . . 5 LYS CG . 50956 1 9 . 1 . 1 26 26 LYS CD C 13 29.0 0.2 . 1 . . . . . 5 LYS CD . 50956 1 10 . 1 . 1 26 26 LYS CE C 13 41.6 0.2 . 1 . . . . . 5 LYS CE . 50956 1 11 . 1 . 1 26 26 LYS NZ N 15 31.5 0.2 . 1 . . . . . 5 LYS NZ . 50956 1 12 . 1 . 1 27 27 LYS HA H 1 4.39 0.02 . 1 . . . . . 6 LYS HA . 50956 1 13 . 1 . 1 27 27 LYS HB3 H 1 1.82 0.02 . 1 . . . . . 6 LYS HB3 . 50956 1 14 . 1 . 1 27 27 LYS HG3 H 1 1.48 0.02 . 1 . . . . . 6 LYS HG3 . 50956 1 15 . 1 . 1 27 27 LYS HD3 H 1 1.71 0.02 . 1 . . . . . 6 LYS HD3 . 50956 1 16 . 1 . 1 27 27 LYS HE2 H 1 3.02 0.02 . 1 . . . . . 6 LYS HE2 . 50956 1 17 . 1 . 1 27 27 LYS CA C 13 55.8 0.2 . 1 . . . . . 6 LYS CA . 50956 1 18 . 1 . 1 27 27 LYS CB C 13 33.1 0.2 . 1 . . . . . 6 LYS CB . 50956 1 19 . 1 . 1 27 27 LYS CG C 13 24.3 0.2 . 1 . . . . . 6 LYS CG . 50956 1 20 . 1 . 1 27 27 LYS CD C 13 28.2 0.2 . 1 . . . . . 6 LYS CD . 50956 1 21 . 1 . 1 27 27 LYS CE C 13 41.6 0.2 . 1 . . . . . 6 LYS CE . 50956 1 22 . 1 . 1 27 27 LYS NZ N 15 31.5 0.2 . 1 . . . . . 6 LYS NZ . 50956 1 23 . 1 . 1 30 30 LYS HA H 1 4.85 0.02 . 1 . . . . . 9 LYS HA . 50956 1 24 . 1 . 1 30 30 LYS HB3 H 1 1.41 0.02 . 1 . . . . . 9 LYS HB3 . 50956 1 25 . 1 . 1 30 30 LYS HG3 H 1 1.34 0.02 . 1 . . . . . 9 LYS HG3 . 50956 1 26 . 1 . 1 30 30 LYS HD3 H 1 0.89 0.02 . 1 . . . . . 9 LYS HD3 . 50956 1 27 . 1 . 1 30 30 LYS HE2 H 1 1.83 0.02 . 1 . . . . . 9 LYS HE2 . 50956 1 28 . 1 . 1 30 30 LYS CA C 13 55.7 0.2 . 1 . . . . . 9 LYS CA . 50956 1 29 . 1 . 1 30 30 LYS CB C 13 34.3 0.2 . 1 . . . . . 9 LYS CB . 50956 1 30 . 1 . 1 30 30 LYS CG C 13 24.9 0.2 . 1 . . . . . 9 LYS CG . 50956 1 31 . 1 . 1 30 30 LYS CD C 13 28.6 0.2 . 1 . . . . . 9 LYS CD . 50956 1 32 . 1 . 1 30 30 LYS CE C 13 40.3 0.2 . 1 . . . . . 9 LYS CE . 50956 1 33 . 1 . 1 30 30 LYS NZ N 15 30.8 0.2 . 1 . . . . . 9 LYS NZ . 50956 1 34 . 1 . 1 37 37 LYS HA H 1 4.45 0.02 . 1 . . . . . 16 LYS HA . 50956 1 35 . 1 . 1 37 37 LYS HB3 H 1 1.77 0.02 . 1 . . . . . 16 LYS HB3 . 50956 1 36 . 1 . 1 37 37 LYS HG3 H 1 1.32 0.02 . 1 . . . . . 16 LYS HG3 . 50956 1 37 . 1 . 1 37 37 LYS HD3 H 1 1.63 0.02 . 1 . . . . . 16 LYS HD3 . 50956 1 38 . 1 . 1 37 37 LYS HE2 H 1 2.95 0.02 . 1 . . . . . 16 LYS HE2 . 50956 1 39 . 1 . 1 37 37 LYS CA C 13 56.4 0.2 . 1 . . . . . 16 LYS CA . 50956 1 40 . 1 . 1 37 37 LYS CB C 13 35.4 0.2 . 1 . . . . . 16 LYS CB . 50956 1 41 . 1 . 1 37 37 LYS CG C 13 23.7 0.2 . 1 . . . . . 16 LYS CG . 50956 1 42 . 1 . 1 37 37 LYS CD C 13 28.1 0.2 . 1 . . . . . 16 LYS CD . 50956 1 43 . 1 . 1 37 37 LYS CE C 13 41.5 0.2 . 1 . . . . . 16 LYS CE . 50956 1 44 . 1 . 1 37 37 LYS NZ N 15 31.7 0.2 . 1 . . . . . 16 LYS NZ . 50956 1 45 . 1 . 1 45 45 LYS HA H 1 5.46 0.02 . 1 . . . . . 24 LYS HA . 50956 1 46 . 1 . 1 45 45 LYS HB3 H 1 1.95 0.02 . 1 . . . . . 24 LYS HB3 . 50956 1 47 . 1 . 1 45 45 LYS HG3 H 1 1.39 0.02 . 1 . . . . . 24 LYS HG3 . 50956 1 48 . 1 . 1 45 45 LYS HD3 H 1 1.62 0.02 . 1 . . . . . 24 LYS HD3 . 50956 1 49 . 1 . 1 45 45 LYS HE2 H 1 2.83 0.02 . 1 . . . . . 24 LYS HE2 . 50956 1 50 . 1 . 1 45 45 LYS CA C 13 55.6 0.2 . 1 . . . . . 24 LYS CA . 50956 1 51 . 1 . 1 45 45 LYS CB C 13 34.1 0.2 . 1 . . . . . 24 LYS CB . 50956 1 52 . 1 . 1 45 45 LYS CG C 13 25.0 0.2 . 1 . . . . . 24 LYS CG . 50956 1 53 . 1 . 1 45 45 LYS CD C 13 29.3 0.2 . 1 . . . . . 24 LYS CD . 50956 1 54 . 1 . 1 45 45 LYS CE C 13 41.3 0.2 . 1 . . . . . 24 LYS CE . 50956 1 55 . 1 . 1 45 45 LYS NZ N 15 32.0 0.2 . 1 . . . . . 24 LYS NZ . 50956 1 56 . 1 . 1 49 49 LYS HA H 1 3.65 0.02 . 1 . . . . . 28 LYS HA . 50956 1 57 . 1 . 1 49 49 LYS HB3 H 1 1.85 0.02 . 1 . . . . . 28 LYS HB3 . 50956 1 58 . 1 . 1 49 49 LYS HG3 H 1 0.46 0.02 . 1 . . . . . 28 LYS HG3 . 50956 1 59 . 1 . 1 49 49 LYS HD3 H 1 1.48 0.02 . 1 . . . . . 28 LYS HD3 . 50956 1 60 . 1 . 1 49 49 LYS HE2 H 1 3.01 0.02 . 1 . . . . . 28 LYS HE2 . 50956 1 61 . 1 . 1 49 49 LYS CA C 13 57.3 0.2 . 1 . . . . . 28 LYS CA . 50956 1 62 . 1 . 1 49 49 LYS CB C 13 29.3 0.2 . 1 . . . . . 28 LYS CB . 50956 1 63 . 1 . 1 49 49 LYS CG C 13 24.4 0.2 . 1 . . . . . 28 LYS CG . 50956 1 64 . 1 . 1 49 49 LYS CD C 13 28.9 0.2 . 1 . . . . . 28 LYS CD . 50956 1 65 . 1 . 1 49 49 LYS CE C 13 41.7 0.2 . 1 . . . . . 28 LYS CE . 50956 1 66 . 1 . 1 49 49 LYS NZ N 15 31.9 0.2 . 1 . . . . . 28 LYS NZ . 50956 1 67 . 1 . 1 68 68 LYS HA H 1 3.69 0.02 . 1 . . . . . 53 LYS HA . 50956 1 68 . 1 . 1 68 68 LYS HB3 H 1 1.49 0.02 . 1 . . . . . 53 LYS HB3 . 50956 1 69 . 1 . 1 68 68 LYS HG3 H 1 1.06 0.02 . 1 . . . . . 53 LYS HG3 . 50956 1 70 . 1 . 1 68 68 LYS HD3 H 1 1.46 0.02 . 1 . . . . . 53 LYS HD3 . 50956 1 71 . 1 . 1 68 68 LYS HE2 H 1 2.75 0.02 . 1 . . . . . 53 LYS HE2 . 50956 1 72 . 1 . 1 68 68 LYS CA C 13 59.0 0.2 . 1 . . . . . 53 LYS CA . 50956 1 73 . 1 . 1 68 68 LYS CB C 13 31.3 0.2 . 1 . . . . . 53 LYS CB . 50956 1 74 . 1 . 1 68 68 LYS CG C 13 24.5 0.2 . 1 . . . . . 53 LYS CG . 50956 1 75 . 1 . 1 68 68 LYS CD C 13 28.6 0.2 . 1 . . . . . 53 LYS CD . 50956 1 76 . 1 . 1 68 68 LYS CE C 13 41.4 0.2 . 1 . . . . . 53 LYS CE . 50956 1 77 . 1 . 1 68 68 LYS NZ N 15 31.8 0.2 . 1 . . . . . 53 LYS NZ . 50956 1 78 . 1 . 1 78 78 LYS HA H 1 3.63 0.02 . 1 . . . . . 63 LYS HA . 50956 1 79 . 1 . 1 78 78 LYS HB3 H 1 1.76 0.02 . 1 . . . . . 63 LYS HB3 . 50956 1 80 . 1 . 1 78 78 LYS HG3 H 1 1.31 0.02 . 1 . . . . . 63 LYS HG3 . 50956 1 81 . 1 . 1 78 78 LYS HD3 H 1 1.60 0.02 . 1 . . . . . 63 LYS HD3 . 50956 1 82 . 1 . 1 78 78 LYS HE2 H 1 3.02 0.02 . 1 . . . . . 63 LYS HE2 . 50956 1 83 . 1 . 1 78 78 LYS CA C 13 60.6 0.2 . 1 . . . . . 63 LYS CA . 50956 1 84 . 1 . 1 78 78 LYS CB C 13 32.6 0.2 . 1 . . . . . 63 LYS CB . 50956 1 85 . 1 . 1 78 78 LYS CG C 13 24.0 0.2 . 1 . . . . . 63 LYS CG . 50956 1 86 . 1 . 1 78 78 LYS CD C 13 29.5 0.2 . 1 . . . . . 63 LYS CD . 50956 1 87 . 1 . 1 78 78 LYS CE C 13 41.6 0.2 . 1 . . . . . 63 LYS CE . 50956 1 88 . 1 . 1 78 78 LYS NZ N 15 31.5 0.2 . 1 . . . . . 63 LYS NZ . 50956 1 89 . 1 . 1 79 79 LYS HA H 1 3.98 0.02 . 1 . . . . . 64 LYS HA . 50956 1 90 . 1 . 1 79 79 LYS HB3 H 1 1.74 0.02 . 1 . . . . . 64 LYS HB3 . 50956 1 91 . 1 . 1 79 79 LYS HG3 H 1 1.40 0.02 . 1 . . . . . 64 LYS HG3 . 50956 1 92 . 1 . 1 79 79 LYS HD3 H 1 1.59 0.02 . 1 . . . . . 64 LYS HD3 . 50956 1 93 . 1 . 1 79 79 LYS HE2 H 1 2.88 0.02 . 1 . . . . . 64 LYS HE2 . 50956 1 94 . 1 . 1 79 79 LYS CA C 13 59.2 0.2 . 1 . . . . . 64 LYS CA . 50956 1 95 . 1 . 1 79 79 LYS CB C 13 31.6 0.2 . 1 . . . . . 64 LYS CB . 50956 1 96 . 1 . 1 79 79 LYS CG C 13 24.3 0.2 . 1 . . . . . 64 LYS CG . 50956 1 97 . 1 . 1 79 79 LYS CD C 13 28.7 0.2 . 1 . . . . . 64 LYS CD . 50956 1 98 . 1 . 1 79 79 LYS CE C 13 41.4 0.2 . 1 . . . . . 64 LYS CE . 50956 1 99 . 1 . 1 79 79 LYS NZ N 15 31.6 0.2 . 1 . . . . . 64 LYS NZ . 50956 1 100 . 1 . 1 81 81 LYS HA H 1 3.97 0.02 . 1 . . . . . 66 LYS HA . 50956 1 101 . 1 . 1 81 81 LYS HB3 H 1 1.70 0.02 . 1 . . . . . 66 LYS HB3 . 50956 1 102 . 1 . 1 81 81 LYS HG3 H 1 1.61 0.02 . 1 . . . . . 66 LYS HG3 . 50956 1 103 . 1 . 1 81 81 LYS HD3 H 1 1.32 0.02 . 1 . . . . . 66 LYS HD3 . 50956 1 104 . 1 . 1 81 81 LYS HE2 H 1 2.55 0.02 . 1 . . . . . 66 LYS HE2 . 50956 1 105 . 1 . 1 81 81 LYS CA C 13 59.3 0.2 . 1 . . . . . 66 LYS CA . 50956 1 106 . 1 . 1 81 81 LYS CB C 13 32.6 0.2 . 1 . . . . . 66 LYS CB . 50956 1 107 . 1 . 1 81 81 LYS CG C 13 25.5 0.2 . 1 . . . . . 66 LYS CG . 50956 1 108 . 1 . 1 81 81 LYS CD C 13 33.8 0.2 . 1 . . . . . 66 LYS CD . 50956 1 109 . 1 . 1 81 81 LYS CE C 13 43.6 0.2 . 1 . . . . . 66 LYS CE . 50956 1 110 . 1 . 1 81 81 LYS NZ N 15 20.9 0.2 . 1 . . . . . 66 LYS NZ . 50956 1 111 . 1 . 1 85 85 LYS HA H 1 4.40 0.02 . 1 . . . . . 70 LYS HA . 50956 1 112 . 1 . 1 85 85 LYS HB3 H 1 1.77 0.02 . 1 . . . . . 70 LYS HB3 . 50956 1 113 . 1 . 1 85 85 LYS HG3 H 1 1.45 0.02 . 1 . . . . . 70 LYS HG3 . 50956 1 114 . 1 . 1 85 85 LYS HD3 H 1 1.68 0.02 . 1 . . . . . 70 LYS HD3 . 50956 1 115 . 1 . 1 85 85 LYS HE2 H 1 3.04 0.02 . 1 . . . . . 70 LYS HE2 . 50956 1 116 . 1 . 1 85 85 LYS CA C 13 57.6 0.2 . 1 . . . . . 70 LYS CA . 50956 1 117 . 1 . 1 85 85 LYS CB C 13 32.5 0.2 . 1 . . . . . 70 LYS CB . 50956 1 118 . 1 . 1 85 85 LYS CG C 13 24.1 0.2 . 1 . . . . . 70 LYS CG . 50956 1 119 . 1 . 1 85 85 LYS CD C 13 28.4 0.2 . 1 . . . . . 70 LYS CD . 50956 1 120 . 1 . 1 85 85 LYS CE C 13 41.6 0.2 . 1 . . . . . 70 LYS CE . 50956 1 121 . 1 . 1 85 85 LYS NZ N 15 31.3 0.2 . 1 . . . . . 70 LYS NZ . 50956 1 122 . 1 . 1 86 86 LYS HA H 1 4.69 0.02 . 1 . . . . . 71 LYS HA . 50956 1 123 . 1 . 1 86 86 LYS HB3 H 1 1.86 0.02 . 1 . . . . . 71 LYS HB3 . 50956 1 124 . 1 . 1 86 86 LYS HG3 H 1 1.45 0.02 . 1 . . . . . 71 LYS HG3 . 50956 1 125 . 1 . 1 86 86 LYS HD3 H 1 1.67 0.02 . 1 . . . . . 71 LYS HD3 . 50956 1 126 . 1 . 1 86 86 LYS HE2 H 1 2.89 0.02 . 1 . . . . . 71 LYS HE2 . 50956 1 127 . 1 . 1 86 86 LYS CA C 13 55.4 0.2 . 1 . . . . . 71 LYS CA . 50956 1 128 . 1 . 1 86 86 LYS CB C 13 35.0 0.2 . 1 . . . . . 71 LYS CB . 50956 1 129 . 1 . 1 86 86 LYS CG C 13 24.2 0.2 . 1 . . . . . 71 LYS CG . 50956 1 130 . 1 . 1 86 86 LYS CD C 13 28.2 0.2 . 1 . . . . . 71 LYS CD . 50956 1 131 . 1 . 1 86 86 LYS CE C 13 41.2 0.2 . 1 . . . . . 71 LYS CE . 50956 1 132 . 1 . 1 86 86 LYS NZ N 15 31.7 0.2 . 1 . . . . . 71 LYS NZ . 50956 1 133 . 1 . 1 93 93 LYS HA H 1 4.38 0.02 . 1 . . . . . 78 LYS HA . 50956 1 134 . 1 . 1 93 93 LYS HB3 H 1 1.91 0.02 . 1 . . . . . 78 LYS HB3 . 50956 1 135 . 1 . 1 93 93 LYS HG3 H 1 1.52 0.02 . 1 . . . . . 78 LYS HG3 . 50956 1 136 . 1 . 1 93 93 LYS HD3 H 1 1.75 0.02 . 1 . . . . . 78 LYS HD3 . 50956 1 137 . 1 . 1 93 93 LYS HE2 H 1 3.09 0.02 . 1 . . . . . 78 LYS HE2 . 50956 1 138 . 1 . 1 93 93 LYS CA C 13 56.9 0.2 . 1 . . . . . 78 LYS CA . 50956 1 139 . 1 . 1 93 93 LYS CB C 13 32.8 0.2 . 1 . . . . . 78 LYS CB . 50956 1 140 . 1 . 1 93 93 LYS CG C 13 23.9 0.2 . 1 . . . . . 78 LYS CG . 50956 1 141 . 1 . 1 93 93 LYS CD C 13 28.3 0.2 . 1 . . . . . 78 LYS CD . 50956 1 142 . 1 . 1 93 93 LYS CE C 13 42.0 0.2 . 1 . . . . . 78 LYS CE . 50956 1 143 . 1 . 1 93 93 LYS NZ N 15 31.5 0.2 . 1 . . . . . 78 LYS NZ . 50956 1 144 . 1 . 1 99 99 LYS HA H 1 4.09 0.02 . 1 . . . . . 84 LYS HA . 50956 1 145 . 1 . 1 99 99 LYS HB3 H 1 1.50 0.02 . 1 . . . . . 84 LYS HB3 . 50956 1 146 . 1 . 1 99 99 LYS HG3 H 1 0.49 0.02 . 1 . . . . . 84 LYS HG3 . 50956 1 147 . 1 . 1 99 99 LYS HD3 H 1 1.46 0.02 . 1 . . . . . 84 LYS HD3 . 50956 1 148 . 1 . 1 99 99 LYS HE2 H 1 2.80 0.02 . 1 . . . . . 84 LYS HE2 . 50956 1 149 . 1 . 1 99 99 LYS CA C 13 58.1 0.2 . 1 . . . . . 84 LYS CA . 50956 1 150 . 1 . 1 99 99 LYS CB C 13 31.1 0.2 . 1 . . . . . 84 LYS CB . 50956 1 151 . 1 . 1 99 99 LYS CG C 13 22.9 0.2 . 1 . . . . . 84 LYS CG . 50956 1 152 . 1 . 1 99 99 LYS CD C 13 28.6 0.2 . 1 . . . . . 84 LYS CD . 50956 1 153 . 1 . 1 99 99 LYS CE C 13 41.3 0.2 . 1 . . . . . 84 LYS CE . 50956 1 154 . 1 . 1 99 99 LYS NZ N 15 32.0 0.2 . 1 . . . . . 84 LYS NZ . 50956 1 155 . 1 . 1 112 112 LYS HA H 1 4.66 0.02 . 1 . . . . . 97 LYS HA . 50956 1 156 . 1 . 1 112 112 LYS HB3 H 1 1.74 0.02 . 1 . . . . . 97 LYS HB3 . 50956 1 157 . 1 . 1 112 112 LYS HG3 H 1 1.47 0.02 . 1 . . . . . 97 LYS HG3 . 50956 1 158 . 1 . 1 112 112 LYS HD3 H 1 1.64 0.02 . 1 . . . . . 97 LYS HD3 . 50956 1 159 . 1 . 1 112 112 LYS HE2 H 1 3.04 0.02 . 1 . . . . . 97 LYS HE2 . 50956 1 160 . 1 . 1 112 112 LYS CA C 13 54.0 0.2 . 1 . . . . . 97 LYS CA . 50956 1 161 . 1 . 1 112 112 LYS CB C 13 32.7 0.2 . 1 . . . . . 97 LYS CB . 50956 1 162 . 1 . 1 112 112 LYS CG C 13 24.4 0.2 . 1 . . . . . 97 LYS CG . 50956 1 163 . 1 . 1 112 112 LYS CD C 13 28.5 0.2 . 1 . . . . . 97 LYS CD . 50956 1 164 . 1 . 1 112 112 LYS CE C 13 41.6 0.2 . 1 . . . . . 97 LYS CE . 50956 1 165 . 1 . 1 112 112 LYS NZ N 15 31.4 0.2 . 1 . . . . . 97 LYS NZ . 50956 1 166 . 1 . 1 125 125 LYS HA H 1 5.12 0.02 . 1 . . . . . 110 LYS HA . 50956 1 167 . 1 . 1 125 125 LYS HB3 H 1 2.02 0.02 . 1 . . . . . 110 LYS HB3 . 50956 1 168 . 1 . 1 125 125 LYS HG3 H 1 1.27 0.02 . 1 . . . . . 110 LYS HG3 . 50956 1 169 . 1 . 1 125 125 LYS HD3 H 1 1.64 0.02 . 1 . . . . . 110 LYS HD3 . 50956 1 170 . 1 . 1 125 125 LYS HE2 H 1 2.53 0.02 . 1 . . . . . 110 LYS HE2 . 50956 1 171 . 1 . 1 125 125 LYS CA C 13 54.2 0.2 . 1 . . . . . 110 LYS CA . 50956 1 172 . 1 . 1 125 125 LYS CB C 13 35.0 0.2 . 1 . . . . . 110 LYS CB . 50956 1 173 . 1 . 1 125 125 LYS CG C 13 24.9 0.2 . 1 . . . . . 110 LYS CG . 50956 1 174 . 1 . 1 125 125 LYS CD C 13 29.0 0.2 . 1 . . . . . 110 LYS CD . 50956 1 175 . 1 . 1 125 125 LYS CE C 13 41.3 0.2 . 1 . . . . . 110 LYS CE . 50956 1 176 . 1 . 1 125 125 LYS NZ N 15 31.6 0.2 . 1 . . . . . 110 LYS NZ . 50956 1 177 . 1 . 1 131 131 LYS HA H 1 3.89 0.02 . 1 . . . . . 116 LYS HA . 50956 1 178 . 1 . 1 131 131 LYS HB3 H 1 1.73 0.02 . 1 . . . . . 116 LYS HB3 . 50956 1 179 . 1 . 1 131 131 LYS HG3 H 1 1.15 0.02 . 1 . . . . . 116 LYS HG3 . 50956 1 180 . 1 . 1 131 131 LYS HD3 H 1 1.54 0.02 . 1 . . . . . 116 LYS HD3 . 50956 1 181 . 1 . 1 131 131 LYS HE2 H 1 2.91 0.02 . 1 . . . . . 116 LYS HE2 . 50956 1 182 . 1 . 1 131 131 LYS CA C 13 57.5 0.2 . 1 . . . . . 116 LYS CA . 50956 1 183 . 1 . 1 131 131 LYS CB C 13 31.5 0.2 . 1 . . . . . 116 LYS CB . 50956 1 184 . 1 . 1 131 131 LYS CG C 13 23.9 0.2 . 1 . . . . . 116 LYS CG . 50956 1 185 . 1 . 1 131 131 LYS CD C 13 28.3 0.2 . 1 . . . . . 116 LYS CD . 50956 1 186 . 1 . 1 131 131 LYS CE C 13 41.5 0.2 . 1 . . . . . 116 LYS CE . 50956 1 187 . 1 . 1 131 131 LYS NZ N 15 31.6 0.2 . 1 . . . . . 116 LYS NZ . 50956 1 188 . 1 . 1 142 142 LYS HA H 1 4.16 0.02 . 1 . . . . . 127 LYS HA . 50956 1 189 . 1 . 1 142 142 LYS HB3 H 1 1.97 0.02 . 1 . . . . . 127 LYS HB3 . 50956 1 190 . 1 . 1 142 142 LYS HG3 H 1 1.62 0.02 . 1 . . . . . 127 LYS HG3 . 50956 1 191 . 1 . 1 142 142 LYS HD3 H 1 1.68 0.02 . 1 . . . . . 127 LYS HD3 . 50956 1 192 . 1 . 1 142 142 LYS HE2 H 1 2.97 0.02 . 1 . . . . . 127 LYS HE2 . 50956 1 193 . 1 . 1 142 142 LYS CA C 13 59.1 0.2 . 1 . . . . . 127 LYS CA . 50956 1 194 . 1 . 1 142 142 LYS CB C 13 31.7 0.2 . 1 . . . . . 127 LYS CB . 50956 1 195 . 1 . 1 142 142 LYS CG C 13 24.7 0.2 . 1 . . . . . 127 LYS CG . 50956 1 196 . 1 . 1 142 142 LYS CD C 13 28.9 0.2 . 1 . . . . . 127 LYS CD . 50956 1 197 . 1 . 1 142 142 LYS CE C 13 41.5 0.2 . 1 . . . . . 127 LYS CE . 50956 1 198 . 1 . 1 142 142 LYS NZ N 15 31.5 0.2 . 1 . . . . . 127 LYS NZ . 50956 1 199 . 1 . 1 148 148 LYS HA H 1 3.47 0.02 . 1 . . . . . 133 LYS HA . 50956 1 200 . 1 . 1 148 148 LYS HB3 H 1 1.27 0.02 . 1 . . . . . 133 LYS HB3 . 50956 1 201 . 1 . 1 148 148 LYS HG3 H 1 0.44 0.02 . 1 . . . . . 133 LYS HG3 . 50956 1 202 . 1 . 1 148 148 LYS HD3 H 1 1.00 0.02 . 1 . . . . . 133 LYS HD3 . 50956 1 203 . 1 . 1 148 148 LYS HE2 H 1 1.95 0.02 . 1 . . . . . 133 LYS HE2 . 50956 1 204 . 1 . 1 148 148 LYS CA C 13 59.4 0.2 . 1 . . . . . 133 LYS CA . 50956 1 205 . 1 . 1 148 148 LYS CB C 13 32.0 0.2 . 1 . . . . . 133 LYS CB . 50956 1 206 . 1 . 1 148 148 LYS CG C 13 23.9 0.2 . 1 . . . . . 133 LYS CG . 50956 1 207 . 1 . 1 148 148 LYS CD C 13 28.7 0.2 . 1 . . . . . 133 LYS CD . 50956 1 208 . 1 . 1 148 148 LYS CE C 13 40.7 0.2 . 1 . . . . . 133 LYS CE . 50956 1 209 . 1 . 1 148 148 LYS NZ N 15 31.7 0.2 . 1 . . . . . 133 LYS NZ . 50956 1 210 . 1 . 1 149 149 LYS HA H 1 3.98 0.02 . 1 . . . . . 134 LYS HA . 50956 1 211 . 1 . 1 149 149 LYS HB3 H 1 2.00 0.02 . 1 . . . . . 134 LYS HB3 . 50956 1 212 . 1 . 1 149 149 LYS HG3 H 1 1.50 0.02 . 1 . . . . . 134 LYS HG3 . 50956 1 213 . 1 . 1 149 149 LYS HD3 H 1 1.61 0.02 . 1 . . . . . 134 LYS HD3 . 50956 1 214 . 1 . 1 149 149 LYS HE2 H 1 2.98 0.02 . 1 . . . . . 134 LYS HE2 . 50956 1 215 . 1 . 1 149 149 LYS CA C 13 59.2 0.2 . 1 . . . . . 134 LYS CA . 50956 1 216 . 1 . 1 149 149 LYS CB C 13 31.8 0.2 . 1 . . . . . 134 LYS CB . 50956 1 217 . 1 . 1 149 149 LYS CG C 13 24.2 0.2 . 1 . . . . . 134 LYS CG . 50956 1 218 . 1 . 1 149 149 LYS CD C 13 29.3 0.2 . 1 . . . . . 134 LYS CD . 50956 1 219 . 1 . 1 149 149 LYS CE C 13 41.6 0.2 . 1 . . . . . 134 LYS CE . 50956 1 220 . 1 . 1 149 149 LYS NZ N 15 31.5 0.2 . 1 . . . . . 134 LYS NZ . 50956 1 221 . 1 . 1 151 151 LYS HA H 1 3.61 0.02 . 1 . . . . . 136 LYS HA . 50956 1 222 . 1 . 1 151 151 LYS HB3 H 1 1.51 0.02 . 1 . . . . . 136 LYS HB3 . 50956 1 223 . 1 . 1 151 151 LYS HG3 H 1 1.40 0.02 . 1 . . . . . 136 LYS HG3 . 50956 1 224 . 1 . 1 151 151 LYS HD3 H 1 1.80 0.02 . 1 . . . . . 136 LYS HD3 . 50956 1 225 . 1 . 1 151 151 LYS HE2 H 1 3.05 0.02 . 1 . . . . . 136 LYS HE2 . 50956 1 226 . 1 . 1 151 151 LYS CA C 13 56.6 0.2 . 1 . . . . . 136 LYS CA . 50956 1 227 . 1 . 1 151 151 LYS CB C 13 28.6 0.2 . 1 . . . . . 136 LYS CB . 50956 1 228 . 1 . 1 151 151 LYS CG C 13 24.4 0.2 . 1 . . . . . 136 LYS CG . 50956 1 229 . 1 . 1 151 151 LYS CD C 13 28.5 0.2 . 1 . . . . . 136 LYS CD . 50956 1 230 . 1 . 1 151 151 LYS CE C 13 41.8 0.2 . 1 . . . . . 136 LYS CE . 50956 1 231 . 1 . 1 151 151 LYS NZ N 15 31.4 0.2 . 1 . . . . . 136 LYS NZ . 50956 1 stop_ save_