data_51415 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51415 _Entry.Title ; Bromodomain Interactions with Acetylated Histone 4 Peptides in the Tandem Domain BRD4 -- Effects on Domain Dynamics and Internal Flexibility ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-04-26 _Entry.Accession_date 2022-04-26 _Entry.Last_release_date 2022-04-26 _Entry.Original_release_date 2022-04-26 _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 . _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 Sven Wernersson . . . . 51415 2 Bobby Romel . . . . 51415 3 Liz Flavell . . . . 51415 4 Alexander Milbradt . G. . . 51415 5 Geoff Holdgate . A. . . 51415 6 Kevin Embrey . J. . . 51415 7 Mikael Akke . . . . 51415 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51415 heteronucl_NOEs 2 51415 heteronucl_T1_relaxation 2 51415 heteronucl_T2_relaxation 2 51415 order_parameters 1 51415 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 105 51415 '1H chemical shifts' 105 51415 'T1 relaxation values' 157 51415 'T2 relaxation values' 158 51415 'heteronuclear NOE values' 157 51415 'order parameters' 79 51415 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 . . 2022-11-16 2022-04-26 update BMRB 'update entry citation' 51415 1 . . 2022-10-11 2022-04-26 original author 'original release' 51415 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51413 'H4Kac bound Bromodomain 1 (BD1), linker, Bromodomain 2 (BD2) of BRD4' 51415 BMRB 51414 'H4Kac bound Bromodomain 2 (BD2) of BRD4' 51415 BMRB 51416 'apo Bromodomain 1 (BD1) of BRD4' 51415 BMRB 51417 'apo Bromodomain 2 (BD2) of BRD4' 51415 BMRB 51418 'apo Bromodomain 1 (BD1), linker, Bromodomain 2 (BD2) of BRD4' 51415 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51415 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36215732 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Bromodomain Interactions with Acetylated Histone 4 Peptides in the BRD4 Tandem Domain: Effects on Domain Dynamics and Internal Flexibility ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 61 _Citation.Journal_issue 21 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 2303 _Citation.Page_last 2318 _Citation.Year 2022 _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 Sven Wernersson S. . . . 51415 1 2 Romel Bobby R. . . . 51415 1 3 Liz Flavell L. . . . 51415 1 4 Alexander Milbradt A. G. . . 51415 1 5 Geoffrey Holdgate G. A. . . 51415 1 6 Kevin Embrey K. J. . . 51415 1 7 Mikael Akke M. . . . 51415 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51415 _Assembly.ID 1 _Assembly.Name 'H4Kac-bound Bromodomain 1 (BD1) of BRD4' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 16448 _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 BD1 1 $entity_1 . . yes native yes no . . . 51415 1 2 H4Kac 2 $entity_2 . . no native no no . . . 51415 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51415 _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 ; NPPPPETSNPNKPKRQTNQL QYLLRVVLKTLWKHQFAWPF QQPVDAVKLNLPDYYKIIKT PMDMGTIKKRLENNYYWNAQ ECIQDFNTMFTNCYIYNKPG DDIVLMAEALEKLFLQKINE LPTEE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 125 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 44 ASN . 51415 1 2 45 PRO . 51415 1 3 46 PRO . 51415 1 4 47 PRO . 51415 1 5 48 PRO . 51415 1 6 49 GLU . 51415 1 7 50 THR . 51415 1 8 51 SER . 51415 1 9 52 ASN . 51415 1 10 53 PRO . 51415 1 11 54 ASN . 51415 1 12 55 LYS . 51415 1 13 56 PRO . 51415 1 14 57 LYS . 51415 1 15 58 ARG . 51415 1 16 59 GLN . 51415 1 17 60 THR . 51415 1 18 61 ASN . 51415 1 19 62 GLN . 51415 1 20 63 LEU . 51415 1 21 64 GLN . 51415 1 22 65 TYR . 51415 1 23 66 LEU . 51415 1 24 67 LEU . 51415 1 25 68 ARG . 51415 1 26 69 VAL . 51415 1 27 70 VAL . 51415 1 28 71 LEU . 51415 1 29 72 LYS . 51415 1 30 73 THR . 51415 1 31 74 LEU . 51415 1 32 75 TRP . 51415 1 33 76 LYS . 51415 1 34 77 HIS . 51415 1 35 78 GLN . 51415 1 36 79 PHE . 51415 1 37 80 ALA . 51415 1 38 81 TRP . 51415 1 39 82 PRO . 51415 1 40 83 PHE . 51415 1 41 84 GLN . 51415 1 42 85 GLN . 51415 1 43 86 PRO . 51415 1 44 87 VAL . 51415 1 45 88 ASP . 51415 1 46 89 ALA . 51415 1 47 90 VAL . 51415 1 48 91 LYS . 51415 1 49 92 LEU . 51415 1 50 93 ASN . 51415 1 51 94 LEU . 51415 1 52 95 PRO . 51415 1 53 96 ASP . 51415 1 54 97 TYR . 51415 1 55 98 TYR . 51415 1 56 99 LYS . 51415 1 57 100 ILE . 51415 1 58 101 ILE . 51415 1 59 102 LYS . 51415 1 60 103 THR . 51415 1 61 104 PRO . 51415 1 62 105 MET . 51415 1 63 106 ASP . 51415 1 64 107 MET . 51415 1 65 108 GLY . 51415 1 66 109 THR . 51415 1 67 110 ILE . 51415 1 68 111 LYS . 51415 1 69 112 LYS . 51415 1 70 113 ARG . 51415 1 71 114 LEU . 51415 1 72 115 GLU . 51415 1 73 116 ASN . 51415 1 74 117 ASN . 51415 1 75 118 TYR . 51415 1 76 119 TYR . 51415 1 77 120 TRP . 51415 1 78 121 ASN . 51415 1 79 122 ALA . 51415 1 80 123 GLN . 51415 1 81 124 GLU . 51415 1 82 125 CYS . 51415 1 83 126 ILE . 51415 1 84 127 GLN . 51415 1 85 128 ASP . 51415 1 86 129 PHE . 51415 1 87 130 ASN . 51415 1 88 131 THR . 51415 1 89 132 MET . 51415 1 90 133 PHE . 51415 1 91 134 THR . 51415 1 92 135 ASN . 51415 1 93 136 CYS . 51415 1 94 137 TYR . 51415 1 95 138 ILE . 51415 1 96 139 TYR . 51415 1 97 140 ASN . 51415 1 98 141 LYS . 51415 1 99 142 PRO . 51415 1 100 143 GLY . 51415 1 101 144 ASP . 51415 1 102 145 ASP . 51415 1 103 146 ILE . 51415 1 104 147 VAL . 51415 1 105 148 LEU . 51415 1 106 149 MET . 51415 1 107 150 ALA . 51415 1 108 151 GLU . 51415 1 109 152 ALA . 51415 1 110 153 LEU . 51415 1 111 154 GLU . 51415 1 112 155 LYS . 51415 1 113 156 LEU . 51415 1 114 157 PHE . 51415 1 115 158 LEU . 51415 1 116 159 GLN . 51415 1 117 160 LYS . 51415 1 118 161 ILE . 51415 1 119 162 ASN . 51415 1 120 163 GLU . 51415 1 121 164 LEU . 51415 1 122 165 PRO . 51415 1 123 166 THR . 51415 1 124 167 GLU . 51415 1 125 168 GLU . 51415 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 . ASN 1 1 51415 1 . PRO 2 2 51415 1 . PRO 3 3 51415 1 . PRO 4 4 51415 1 . PRO 5 5 51415 1 . GLU 6 6 51415 1 . THR 7 7 51415 1 . SER 8 8 51415 1 . ASN 9 9 51415 1 . PRO 10 10 51415 1 . ASN 11 11 51415 1 . LYS 12 12 51415 1 . PRO 13 13 51415 1 . LYS 14 14 51415 1 . ARG 15 15 51415 1 . GLN 16 16 51415 1 . THR 17 17 51415 1 . ASN 18 18 51415 1 . GLN 19 19 51415 1 . LEU 20 20 51415 1 . GLN 21 21 51415 1 . TYR 22 22 51415 1 . LEU 23 23 51415 1 . LEU 24 24 51415 1 . ARG 25 25 51415 1 . VAL 26 26 51415 1 . VAL 27 27 51415 1 . LEU 28 28 51415 1 . LYS 29 29 51415 1 . THR 30 30 51415 1 . LEU 31 31 51415 1 . TRP 32 32 51415 1 . LYS 33 33 51415 1 . HIS 34 34 51415 1 . GLN 35 35 51415 1 . PHE 36 36 51415 1 . ALA 37 37 51415 1 . TRP 38 38 51415 1 . PRO 39 39 51415 1 . PHE 40 40 51415 1 . GLN 41 41 51415 1 . GLN 42 42 51415 1 . PRO 43 43 51415 1 . VAL 44 44 51415 1 . ASP 45 45 51415 1 . ALA 46 46 51415 1 . VAL 47 47 51415 1 . LYS 48 48 51415 1 . LEU 49 49 51415 1 . ASN 50 50 51415 1 . LEU 51 51 51415 1 . PRO 52 52 51415 1 . ASP 53 53 51415 1 . TYR 54 54 51415 1 . TYR 55 55 51415 1 . LYS 56 56 51415 1 . ILE 57 57 51415 1 . ILE 58 58 51415 1 . LYS 59 59 51415 1 . THR 60 60 51415 1 . PRO 61 61 51415 1 . MET 62 62 51415 1 . ASP 63 63 51415 1 . MET 64 64 51415 1 . GLY 65 65 51415 1 . THR 66 66 51415 1 . ILE 67 67 51415 1 . LYS 68 68 51415 1 . LYS 69 69 51415 1 . ARG 70 70 51415 1 . LEU 71 71 51415 1 . GLU 72 72 51415 1 . ASN 73 73 51415 1 . ASN 74 74 51415 1 . TYR 75 75 51415 1 . TYR 76 76 51415 1 . TRP 77 77 51415 1 . ASN 78 78 51415 1 . ALA 79 79 51415 1 . GLN 80 80 51415 1 . GLU 81 81 51415 1 . CYS 82 82 51415 1 . ILE 83 83 51415 1 . GLN 84 84 51415 1 . ASP 85 85 51415 1 . PHE 86 86 51415 1 . ASN 87 87 51415 1 . THR 88 88 51415 1 . MET 89 89 51415 1 . PHE 90 90 51415 1 . THR 91 91 51415 1 . ASN 92 92 51415 1 . CYS 93 93 51415 1 . TYR 94 94 51415 1 . ILE 95 95 51415 1 . TYR 96 96 51415 1 . ASN 97 97 51415 1 . LYS 98 98 51415 1 . PRO 99 99 51415 1 . GLY 100 100 51415 1 . ASP 101 101 51415 1 . ASP 102 102 51415 1 . ILE 103 103 51415 1 . VAL 104 104 51415 1 . LEU 105 105 51415 1 . MET 106 106 51415 1 . ALA 107 107 51415 1 . GLU 108 108 51415 1 . ALA 109 109 51415 1 . LEU 110 110 51415 1 . GLU 111 111 51415 1 . LYS 112 112 51415 1 . LEU 113 113 51415 1 . PHE 114 114 51415 1 . LEU 115 115 51415 1 . GLN 116 116 51415 1 . LYS 117 117 51415 1 . ILE 118 118 51415 1 . ASN 119 119 51415 1 . GLU 120 120 51415 1 . LEU 121 121 51415 1 . PRO 122 122 51415 1 . THR 123 123 51415 1 . GLU 124 124 51415 1 . GLU 125 125 51415 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51415 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; SGRGXGGXGLGXGGAX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Tetra-acetylated N-terminal tail of histone 4 (H4-Kac5Kac8Kac12Kac16). tetra-acetylated histone 4 (H4) tail, comprising residues 1-16 of H4 with Ne-acetylation at K5, K8, K12, and K16 (denoted H4-Kac5Kac8Kac12Kac16). ; _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 . SER . 51415 2 2 . GLY . 51415 2 3 . ARG . 51415 2 4 . GLY . 51415 2 5 . ALY . 51415 2 6 . GLY . 51415 2 7 . GLY . 51415 2 8 . ALY . 51415 2 9 . GLY . 51415 2 10 . LEU . 51415 2 11 . GLY . 51415 2 12 . ALY . 51415 2 13 . GLY . 51415 2 14 . GLY . 51415 2 15 . ALA . 51415 2 16 . ALY . 51415 2 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 . SER 1 1 51415 2 . GLY 2 2 51415 2 . ARG 3 3 51415 2 . GLY 4 4 51415 2 . ALY 5 5 51415 2 . GLY 6 6 51415 2 . GLY 7 7 51415 2 . ALY 8 8 51415 2 . GLY 9 9 51415 2 . LEU 10 10 51415 2 . GLY 11 11 51415 2 . ALY 12 12 51415 2 . GLY 13 13 51415 2 . GLY 14 14 51415 2 . ALA 15 15 51415 2 . ALY 16 16 51415 2 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 51415 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51415 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 51415 _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 . . . plasmid . . pET28 . . . 51415 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ALY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ALY _Chem_comp.Entry_ID 51415 _Chem_comp.ID ALY _Chem_comp.Provenance PDB _Chem_comp.Name N(6)-ACETYLLYSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code ALY _Chem_comp.PDB_code ALY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code ALY _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LYS _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H16 N2 O3' _Chem_comp.Formula_weight 188.224 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1E6I _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(=O)NCCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 51415 ALY CC(=O)NCCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51415 ALY CC(=O)NCCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 51415 ALY CC(=O)NCCCC[CH](N)C(O)=O SMILES CACTVS 3.341 51415 ALY DTERQYGMUDWYAZ-ZETCQYMHSA-N InChIKey InChI 1.03 51415 ALY InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 InChI InChI 1.03 51415 ALY O=C(NCCCCC(N)C(=O)O)C SMILES ACDLabs 10.04 51415 ALY stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-6-acetamido-2-amino-hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51415 ALY N~6~-acetyl-L-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 51415 ALY stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID OH OH OH OH . O . . N 0 . . . 1 N N . . . . 9.990 . 20.290 . -7.423 . 1.006 -0.557 4.738 1 . 51415 ALY CH CH CH CH . C . . N 0 . . . 1 N N . . . . 11.031 . 21.048 . -7.196 . -0.053 0.007 4.572 2 . 51415 ALY CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . 11.087 . 21.981 . -6.014 . -0.861 0.460 5.761 3 . 51415 ALY NZ NZ NZ NZ . N . . N 0 . . . 1 N N . . . . 12.165 . 21.027 . -8.042 . -0.509 0.231 3.324 4 . 51415 ALY CE CE CE CE . C . . N 0 . . . 1 N N . . . . 11.999 . 20.068 . -9.164 . 0.275 -0.208 2.167 5 . 51415 ALY CD CD CD CD . C . . N 0 . . . 1 N N . . . . 11.485 . 20.768 . -10.423 . -0.461 0.164 0.879 6 . 51415 ALY CG CG CG CG . C . . N 0 . . . 1 N N . . . . 11.544 . 19.848 . -11.637 . 0.358 -0.294 -0.327 7 . 51415 ALY CB CB CB CB . C . . N 0 . . . 1 N N . . . . 12.935 . 19.885 . -12.249 . -0.377 0.078 -1.615 8 . 51415 ALY CA CA CA CA . C . . S 0 . . . 1 N N . . . . 13.188 . 18.796 . -13.285 . 0.442 -0.381 -2.823 9 . 51415 ALY N N N N . N . . N 0 . . . 1 N N . . . . 14.473 . 19.072 . -13.889 . 1.755 0.276 -2.802 10 . 51415 ALY C C C C . C . . N 0 . . . 1 N N . . . . 12.124 . 18.861 . -14.337 . -0.283 -0.013 -4.092 11 . 51415 ALY O O O O . O . . N 0 . . . 1 N N . . . . 12.100 . 19.891 . -15.140 . -0.079 1.056 -4.616 12 . 51415 ALY OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 11.219 . 17.899 . -14.413 . -1.155 -0.873 -4.640 13 . 51415 ALY HH31 HH31 HH31 1HH3 . H . . N 0 . . . 0 N N . . . . 11.974 . 22.627 . -5.820 . -0.336 0.194 6.679 14 . 51415 ALY HH32 HH32 HH32 2HH3 . H . . N 0 . . . 0 N N . . . . 10.187 . 22.638 . -6.054 . -0.994 1.541 5.719 15 . 51415 ALY HH33 HH33 HH33 3HH3 . H . . N 0 . . . 0 N N . . . . 10.894 . 21.380 . -5.094 . -1.835 -0.027 5.746 16 . 51415 ALY HZ HZ HZ HNZ . H . . N 0 . . . 1 N N . . . . 12.980 . 21.615 . -7.868 . -1.357 0.683 3.191 17 . 51415 ALY HE3 HE3 HE3 1HCE . H . . N 0 . . . 1 N N . . . . 12.940 . 19.505 . -9.364 . 1.250 0.278 2.183 18 . 51415 ALY HE2 HE2 HE2 2HCE . H . . N 0 . . . 1 N N . . . . 11.345 . 19.211 . -8.876 . 0.409 -1.289 2.209 19 . 51415 ALY HD3 HD3 HD3 1HCD . H . . N 0 . . . 1 N N . . . . 10.459 . 21.178 . -10.271 . -1.435 -0.322 0.864 20 . 51415 ALY HD2 HD2 HD2 2HCD . H . . N 0 . . . 1 N N . . . . 12.028 . 21.724 . -10.608 . -0.594 1.245 0.837 21 . 51415 ALY HG3 HG3 HG3 1HCG . H . . N 0 . . . 1 N N . . . . 11.223 . 18.809 . -11.390 . 1.333 0.192 -0.312 22 . 51415 ALY HG2 HG2 HG2 2HCG . H . . N 0 . . . 1 N N . . . . 10.752 . 20.089 . -12.383 . 0.492 -1.375 -0.285 23 . 51415 ALY HB3 HB3 HB3 1HCB . H . . N 0 . . . 1 N N . . . . 13.145 . 20.891 . -12.680 . -1.352 -0.409 -1.631 24 . 51415 ALY HB2 HB2 HB2 2HCB . H . . N 0 . . . 1 N N . . . . 13.713 . 19.854 . -11.451 . -0.511 1.159 -1.657 25 . 51415 ALY HCA HCA HCA HCA . H . . N 0 . . . 1 N N . . . . 13.175 . 17.784 . -12.815 . 0.575 -1.462 -2.781 26 . 51415 ALY H H H 1HN . H . . N 0 . . . 1 N N . . . . 14.642 . 18.343 . -14.582 . 1.583 1.269 -2.842 27 . 51415 ALY H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 15.225 . 19.156 . -13.206 . 2.159 0.088 -1.896 28 . 51415 ALY HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 10.544 . 17.940 . -15.080 . -1.620 -0.637 -5.454 29 . 51415 ALY stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB OH CH N N 1 . 51415 ALY 2 . SING CH CH3 N N 2 . 51415 ALY 3 . SING CH NZ N N 3 . 51415 ALY 4 . SING CH3 HH31 N N 4 . 51415 ALY 5 . SING CH3 HH32 N N 5 . 51415 ALY 6 . SING CH3 HH33 N N 6 . 51415 ALY 7 . SING NZ CE N N 7 . 51415 ALY 8 . SING NZ HZ N N 8 . 51415 ALY 9 . SING CE CD N N 9 . 51415 ALY 10 . SING CE HE3 N N 10 . 51415 ALY 11 . SING CE HE2 N N 11 . 51415 ALY 12 . SING CD CG N N 12 . 51415 ALY 13 . SING CD HD3 N N 13 . 51415 ALY 14 . SING CD HD2 N N 14 . 51415 ALY 15 . SING CG CB N N 15 . 51415 ALY 16 . SING CG HG3 N N 16 . 51415 ALY 17 . SING CG HG2 N N 17 . 51415 ALY 18 . SING CB CA N N 18 . 51415 ALY 19 . SING CB HB3 N N 19 . 51415 ALY 20 . SING CB HB2 N N 20 . 51415 ALY 21 . SING CA N N N 21 . 51415 ALY 22 . SING CA C N N 22 . 51415 ALY 23 . SING CA HCA N N 23 . 51415 ALY 24 . SING N H N N 24 . 51415 ALY 25 . SING N H2 N N 25 . 51415 ALY 26 . DOUB C O N N 26 . 51415 ALY 27 . SING C OXT N N 27 . 51415 ALY 28 . SING OXT HXT N N 28 . 51415 ALY stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51415 _Sample.ID 1 _Sample.Name 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'apo Bromodomain 1 (BD1) of BRD4' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.135 . . mM . . . . 51415 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51415 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51415 1 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 51415 1 5 H4Kac 'natural abundance' . . 2 $entity_2 . . 0.9 . . mM . . . . 51415 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 51415 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Near physiological' _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' 0.180 . M 51415 1 pH 6.8 . pH 51415 1 pressure 1 . atm 51415 1 temperature 303 . K 51415 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51415 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51415 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51415 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51415 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51415 _Software.ID 3 _Software.Type . _Software.Name Relax _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51415 3 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 51415 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51415 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 51415 _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 CBCANH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51415 1 2 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51415 1 3 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51415 1 4 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51415 1 5 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51415 1 6 'T1/R1 relaxation' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51415 1 7 'T1/R1 relaxation' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51415 1 8 'T2/R2 relaxation' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51415 1 9 'T2/R2 relaxation' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51415 1 10 '1H-15N heteronoe' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51415 1 11 '1H-15N heteronoe' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51415 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 51415 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference_set _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 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51415 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 51415 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 51415 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'BD1 chemical shifts' _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D CBCANH' . . . 51415 1 2 '3D CBCA(CO)NH' . . . 51415 1 3 '3D HN(CO)CA' . . . 51415 1 4 '3D HNCA' . . . 51415 1 5 '3D HNCO' . . . 51415 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 . . 51415 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 1 1 ASN H H 1 8.522 . . 1 . . . . . 44 ASN H . 51415 1 2 . 1 . 1 1 1 ASN N N 15 120.892 . . 1 . . . . . 44 ASN N . 51415 1 3 . 1 . 1 6 6 GLU H H 1 8.627 . . 1 . . . . . 49 GLU H . 51415 1 4 . 1 . 1 6 6 GLU N N 15 120.955 . . 1 . . . . . 49 GLU N . 51415 1 5 . 1 . 1 7 7 THR H H 1 8.419 . . 1 . . . . . 50 THR H . 51415 1 6 . 1 . 1 7 7 THR N N 15 113.307 . . 1 . . . . . 50 THR N . 51415 1 7 . 1 . 1 8 8 SER H H 1 8.113 . . 1 . . . . . 51 SER H . 51415 1 8 . 1 . 1 8 8 SER N N 15 116.917 . . 1 . . . . . 51 SER N . 51415 1 9 . 1 . 1 9 9 ASN H H 1 8.255 . . 1 . . . . . 52 ASN H . 51415 1 10 . 1 . 1 9 9 ASN N N 15 120.184 . . 1 . . . . . 52 ASN N . 51415 1 11 . 1 . 1 11 11 ASN H H 1 8.347 . . 1 . . . . . 54 ASN H . 51415 1 12 . 1 . 1 11 11 ASN N N 15 117.22 . . 1 . . . . . 54 ASN N . 51415 1 13 . 1 . 1 12 12 LYS H H 1 8.004 . . 1 . . . . . 55 LYS H . 51415 1 14 . 1 . 1 12 12 LYS N N 15 122.783 . . 1 . . . . . 55 LYS N . 51415 1 15 . 1 . 1 14 14 LYS H H 1 8.43 . . 1 . . . . . 57 LYS H . 51415 1 16 . 1 . 1 14 14 LYS N N 15 121.484 . . 1 . . . . . 57 LYS N . 51415 1 17 . 1 . 1 15 15 ARG H H 1 8.488 . . 1 . . . . . 58 ARG H . 51415 1 18 . 1 . 1 15 15 ARG N N 15 122.701 . . 1 . . . . . 58 ARG N . 51415 1 19 . 1 . 1 16 16 GLN H H 1 8.407 . . 1 . . . . . 59 GLN H . 51415 1 20 . 1 . 1 16 16 GLN N N 15 124.382 . . 1 . . . . . 59 GLN N . 51415 1 21 . 1 . 1 17 17 THR H H 1 7.662 . . 1 . . . . . 60 THR H . 51415 1 22 . 1 . 1 17 17 THR N N 15 115.309 . . 1 . . . . . 60 THR N . 51415 1 23 . 1 . 1 18 18 ASN H H 1 9.799 . . 1 . . . . . 61 ASN H . 51415 1 24 . 1 . 1 18 18 ASN N N 15 122.075 . . 1 . . . . . 61 ASN N . 51415 1 25 . 1 . 1 19 19 GLN H H 1 8.728 . . 1 . . . . . 62 GLN H . 51415 1 26 . 1 . 1 19 19 GLN N N 15 120.332 . . 1 . . . . . 62 GLN N . 51415 1 27 . 1 . 1 21 21 GLN H H 1 8.597 . . 1 . . . . . 64 GLN H . 51415 1 28 . 1 . 1 21 21 GLN N N 15 119.409 . . 1 . . . . . 64 GLN N . 51415 1 29 . 1 . 1 22 22 TYR H H 1 7.946 . . 1 . . . . . 65 TYR H . 51415 1 30 . 1 . 1 22 22 TYR N N 15 121.515 . . 1 . . . . . 65 TYR N . 51415 1 31 . 1 . 1 23 23 LEU H H 1 8.59 . . 1 . . . . . 66 LEU H . 51415 1 32 . 1 . 1 23 23 LEU N N 15 121.554 . . 1 . . . . . 66 LEU N . 51415 1 33 . 1 . 1 24 24 LEU H H 1 7.939 . . 1 . . . . . 67 LEU H . 51415 1 34 . 1 . 1 24 24 LEU N N 15 118.509 . . 1 . . . . . 67 LEU N . 51415 1 35 . 1 . 1 25 25 ARG H H 1 8.913 . . 1 . . . . . 68 ARG H . 51415 1 36 . 1 . 1 25 25 ARG N N 15 115.267 . . 1 . . . . . 68 ARG N . 51415 1 37 . 1 . 1 26 26 VAL H H 1 8.124 . . 1 . . . . . 69 VAL H . 51415 1 38 . 1 . 1 26 26 VAL N N 15 115.304 . . 1 . . . . . 69 VAL N . 51415 1 39 . 1 . 1 27 27 VAL H H 1 7.499 . . 1 . . . . . 70 VAL H . 51415 1 40 . 1 . 1 27 27 VAL N N 15 120.212 . . 1 . . . . . 70 VAL N . 51415 1 41 . 1 . 1 28 28 LEU H H 1 9.514 . . 1 . . . . . 71 LEU H . 51415 1 42 . 1 . 1 28 28 LEU N N 15 119.685 . . 1 . . . . . 71 LEU N . 51415 1 43 . 1 . 1 29 29 LYS H H 1 6.594 . . 1 . . . . . 72 LYS H . 51415 1 44 . 1 . 1 29 29 LYS N N 15 115.335 . . 1 . . . . . 72 LYS N . 51415 1 45 . 1 . 1 30 30 THR H H 1 7.375 . . 1 . . . . . 73 THR H . 51415 1 46 . 1 . 1 30 30 THR N N 15 112.289 . . 1 . . . . . 73 THR N . 51415 1 47 . 1 . 1 31 31 LEU H H 1 8.062 . . 1 . . . . . 74 LEU H . 51415 1 48 . 1 . 1 31 31 LEU N N 15 121.456 . . 1 . . . . . 74 LEU N . 51415 1 49 . 1 . 1 32 32 TRP H H 1 9.289 . . 1 . . . . . 75 TRP H . 51415 1 50 . 1 . 1 32 32 TRP N N 15 117.064 . . 1 . . . . . 75 TRP N . 51415 1 51 . 1 . 1 33 33 LYS H H 1 7.117 . . 1 . . . . . 76 LYS H . 51415 1 52 . 1 . 1 33 33 LYS N N 15 109.41 . . 1 . . . . . 76 LYS N . 51415 1 53 . 1 . 1 34 34 HIS H H 1 7.648 . . 1 . . . . . 77 HIS H . 51415 1 54 . 1 . 1 34 34 HIS N N 15 123.714 . . 1 . . . . . 77 HIS N . 51415 1 55 . 1 . 1 35 35 GLN H H 1 8.496 . . 1 . . . . . 78 GLN H . 51415 1 56 . 1 . 1 35 35 GLN N N 15 128.186 . . 1 . . . . . 78 GLN N . 51415 1 57 . 1 . 1 37 37 ALA H H 1 8.109 . . 1 . . . . . 80 ALA H . 51415 1 58 . 1 . 1 37 37 ALA N N 15 117.301 . . 1 . . . . . 80 ALA N . 51415 1 59 . 1 . 1 38 38 TRP H H 1 7.552 . . 1 . . . . . 81 TRP H . 51415 1 60 . 1 . 1 38 38 TRP N N 15 115.323 . . 1 . . . . . 81 TRP N . 51415 1 61 . 1 . 1 40 40 PHE H H 1 7.899 . . 1 . . . . . 83 PHE H . 51415 1 62 . 1 . 1 40 40 PHE N N 15 111.851 . . 1 . . . . . 83 PHE N . 51415 1 63 . 1 . 1 42 42 GLN H H 1 7.396 . . 1 . . . . . 85 GLN H . 51415 1 64 . 1 . 1 42 42 GLN N N 15 113.381 . . 1 . . . . . 85 GLN N . 51415 1 65 . 1 . 1 44 44 VAL H H 1 8.655 . . 1 . . . . . 87 VAL H . 51415 1 66 . 1 . 1 44 44 VAL N N 15 124.937 . . 1 . . . . . 87 VAL N . 51415 1 67 . 1 . 1 45 45 ASP H H 1 8.42 . . 1 . . . . . 88 ASP H . 51415 1 68 . 1 . 1 45 45 ASP N N 15 131.059 . . 1 . . . . . 88 ASP N . 51415 1 69 . 1 . 1 46 46 ALA H H 1 8.232 . . 1 . . . . . 89 ALA H . 51415 1 70 . 1 . 1 46 46 ALA N N 15 126.25 . . 1 . . . . . 89 ALA N . 51415 1 71 . 1 . 1 47 47 VAL H H 1 8.022 . . 1 . . . . . 90 VAL H . 51415 1 72 . 1 . 1 47 47 VAL N N 15 119.068 . . 1 . . . . . 90 VAL N . 51415 1 73 . 1 . 1 48 48 LYS H H 1 7.785 . . 1 . . . . . 91 LYS H . 51415 1 74 . 1 . 1 48 48 LYS N N 15 122.439 . . 1 . . . . . 91 LYS N . 51415 1 75 . 1 . 1 49 49 LEU H H 1 7.912 . . 1 . . . . . 92 LEU H . 51415 1 76 . 1 . 1 49 49 LEU N N 15 114.717 . . 1 . . . . . 92 LEU N . 51415 1 77 . 1 . 1 50 50 ASN H H 1 7.493 . . 1 . . . . . 93 ASN H . 51415 1 78 . 1 . 1 50 50 ASN N N 15 116.461 . . 1 . . . . . 93 ASN N . 51415 1 79 . 1 . 1 54 54 TYR H H 1 7.625 . . 1 . . . . . 97 TYR H . 51415 1 80 . 1 . 1 54 54 TYR N N 15 125.054 . . 1 . . . . . 97 TYR N . 51415 1 81 . 1 . 1 55 55 TYR H H 1 8.284 . . 1 . . . . . 98 TYR H . 51415 1 82 . 1 . 1 55 55 TYR N N 15 112.059 . . 1 . . . . . 98 TYR N . 51415 1 83 . 1 . 1 56 56 LYS H H 1 7.22 . . 1 . . . . . 99 LYS H . 51415 1 84 . 1 . 1 56 56 LYS N N 15 117.946 . . 1 . . . . . 99 LYS N . 51415 1 85 . 1 . 1 57 57 ILE H H 1 7.297 . . 1 . . . . . 100 ILE H . 51415 1 86 . 1 . 1 57 57 ILE N N 15 119.122 . . 1 . . . . . 100 ILE N . 51415 1 87 . 1 . 1 58 58 ILE H H 1 8.366 . . 1 . . . . . 101 ILE H . 51415 1 88 . 1 . 1 58 58 ILE N N 15 121.502 . . 1 . . . . . 101 ILE N . 51415 1 89 . 1 . 1 59 59 LYS H H 1 7.774 . . 1 . . . . . 102 LYS H . 51415 1 90 . 1 . 1 59 59 LYS N N 15 124.771 . . 1 . . . . . 102 LYS N . 51415 1 91 . 1 . 1 60 60 THR H H 1 8.284 . . 1 . . . . . 103 THR H . 51415 1 92 . 1 . 1 60 60 THR N N 15 112.059 . . 1 . . . . . 103 THR N . 51415 1 93 . 1 . 1 62 62 MET H H 1 8.027 . . 1 . . . . . 105 MET H . 51415 1 94 . 1 . 1 62 62 MET N N 15 118.988 . . 1 . . . . . 105 MET N . 51415 1 95 . 1 . 1 63 63 ASP H H 1 7.329 . . 1 . . . . . 106 ASP H . 51415 1 96 . 1 . 1 63 63 ASP N N 15 119.882 . . 1 . . . . . 106 ASP N . 51415 1 97 . 1 . 1 64 64 MET H H 1 9.194 . . 1 . . . . . 107 MET H . 51415 1 98 . 1 . 1 64 64 MET N N 15 119.003 . . 1 . . . . . 107 MET N . 51415 1 99 . 1 . 1 65 65 GLY H H 1 8.763 . . 1 . . . . . 108 GLY H . 51415 1 100 . 1 . 1 65 65 GLY N N 15 113.024 . . 1 . . . . . 108 GLY N . 51415 1 101 . 1 . 1 66 66 THR H H 1 8.38 . . 1 . . . . . 109 THR H . 51415 1 102 . 1 . 1 66 66 THR N N 15 124.361 . . 1 . . . . . 109 THR N . 51415 1 103 . 1 . 1 67 67 ILE H H 1 7.311 . . 1 . . . . . 110 ILE H . 51415 1 104 . 1 . 1 67 67 ILE N N 15 121.933 . . 1 . . . . . 110 ILE N . 51415 1 105 . 1 . 1 68 68 LYS H H 1 8.491 . . 1 . . . . . 111 LYS H . 51415 1 106 . 1 . 1 68 68 LYS N N 15 120.112 . . 1 . . . . . 111 LYS N . 51415 1 107 . 1 . 1 69 69 LYS H H 1 7.84 . . 1 . . . . . 112 LYS H . 51415 1 108 . 1 . 1 69 69 LYS N N 15 117.465 . . 1 . . . . . 112 LYS N . 51415 1 109 . 1 . 1 70 70 ARG H H 1 8.376 . . 1 . . . . . 113 ARG H . 51415 1 110 . 1 . 1 70 70 ARG N N 15 119.922 . . 1 . . . . . 113 ARG N . 51415 1 111 . 1 . 1 71 71 LEU H H 1 8.851 . . 1 . . . . . 114 LEU H . 51415 1 112 . 1 . 1 71 71 LEU N N 15 120.933 . . 1 . . . . . 114 LEU N . 51415 1 113 . 1 . 1 72 72 GLU H H 1 8.709 . . 1 . . . . . 115 GLU H . 51415 1 114 . 1 . 1 72 72 GLU N N 15 119.436 . . 1 . . . . . 115 GLU N . 51415 1 115 . 1 . 1 73 73 ASN H H 1 8.038 . . 1 . . . . . 116 ASN H . 51415 1 116 . 1 . 1 73 73 ASN N N 15 114.91 . . 1 . . . . . 116 ASN N . 51415 1 117 . 1 . 1 74 74 ASN H H 1 7.915 . . 1 . . . . . 117 ASN H . 51415 1 118 . 1 . 1 74 74 ASN N N 15 115.769 . . 1 . . . . . 117 ASN N . 51415 1 119 . 1 . 1 75 75 TYR H H 1 8.488 . . 1 . . . . . 118 TYR H . 51415 1 120 . 1 . 1 75 75 TYR N N 15 116.866 . . 1 . . . . . 118 TYR N . 51415 1 121 . 1 . 1 76 76 TYR H H 1 7.784 . . 1 . . . . . 119 TYR H . 51415 1 122 . 1 . 1 76 76 TYR N N 15 114.647 . . 1 . . . . . 119 TYR N . 51415 1 123 . 1 . 1 77 77 TRP H H 1 9.8 . . 1 . . . . . 120 TRP H . 51415 1 124 . 1 . 1 77 77 TRP N N 15 122.138 . . 1 . . . . . 120 TRP N . 51415 1 125 . 1 . 1 78 78 ASN H H 1 7.899 . . 1 . . . . . 121 ASN H . 51415 1 126 . 1 . 1 78 78 ASN N N 15 111.851 . . 1 . . . . . 121 ASN N . 51415 1 127 . 1 . 1 79 79 ALA H H 1 9.022 . . 1 . . . . . 122 ALA H . 51415 1 128 . 1 . 1 79 79 ALA N N 15 121.44 . . 1 . . . . . 122 ALA N . 51415 1 129 . 1 . 1 80 80 GLN H H 1 8.695 . . 1 . . . . . 123 GLN H . 51415 1 130 . 1 . 1 80 80 GLN N N 15 118.053 . . 1 . . . . . 123 GLN N . 51415 1 131 . 1 . 1 81 81 GLU H H 1 7.882 . . 1 . . . . . 124 GLU H . 51415 1 132 . 1 . 1 81 81 GLU N N 15 118.538 . . 1 . . . . . 124 GLU N . 51415 1 133 . 1 . 1 82 82 CYS H H 1 6.614 . . 1 . . . . . 125 CYS H . 51415 1 134 . 1 . 1 82 82 CYS N N 15 118.749 . . 1 . . . . . 125 CYS N . 51415 1 135 . 1 . 1 83 83 ILE H H 1 8.522 . . 1 . . . . . 126 ILE H . 51415 1 136 . 1 . 1 83 83 ILE N N 15 120.892 . . 1 . . . . . 126 ILE N . 51415 1 137 . 1 . 1 84 84 GLN H H 1 8.401 . . 1 . . . . . 127 GLN H . 51415 1 138 . 1 . 1 84 84 GLN N N 15 117.864 . . 1 . . . . . 127 GLN N . 51415 1 139 . 1 . 1 85 85 ASP H H 1 7.541 . . 1 . . . . . 128 ASP H . 51415 1 140 . 1 . 1 85 85 ASP N N 15 121.981 . . 1 . . . . . 128 ASP N . 51415 1 141 . 1 . 1 86 86 PHE H H 1 8.053 . . 1 . . . . . 129 PHE H . 51415 1 142 . 1 . 1 86 86 PHE N N 15 119.963 . . 1 . . . . . 129 PHE N . 51415 1 143 . 1 . 1 87 87 ASN H H 1 8.58 . . 1 . . . . . 130 ASN H . 51415 1 144 . 1 . 1 87 87 ASN N N 15 116.28 . . 1 . . . . . 130 ASN N . 51415 1 145 . 1 . 1 88 88 THR H H 1 8.93 . . 1 . . . . . 131 THR H . 51415 1 146 . 1 . 1 88 88 THR N N 15 120.879 . . 1 . . . . . 131 THR N . 51415 1 147 . 1 . 1 89 89 MET H H 1 7.703 . . 1 . . . . . 132 MET H . 51415 1 148 . 1 . 1 89 89 MET N N 15 120.484 . . 1 . . . . . 132 MET N . 51415 1 149 . 1 . 1 90 90 PHE H H 1 7.882 . . 1 . . . . . 133 PHE H . 51415 1 150 . 1 . 1 90 90 PHE N N 15 118.538 . . 1 . . . . . 133 PHE N . 51415 1 151 . 1 . 1 91 91 THR H H 1 8.752 . . 1 . . . . . 134 THR H . 51415 1 152 . 1 . 1 91 91 THR N N 15 113.932 . . 1 . . . . . 134 THR N . 51415 1 153 . 1 . 1 92 92 ASN H H 1 8.842 . . 1 . . . . . 135 ASN H . 51415 1 154 . 1 . 1 92 92 ASN N N 15 119.276 . . 1 . . . . . 135 ASN N . 51415 1 155 . 1 . 1 93 93 CYS H H 1 7.018 . . 1 . . . . . 136 CYS H . 51415 1 156 . 1 . 1 93 93 CYS N N 15 118.184 . . 1 . . . . . 136 CYS N . 51415 1 157 . 1 . 1 96 96 TYR H H 1 8.022 . . 1 . . . . . 139 TYR H . 51415 1 158 . 1 . 1 96 96 TYR N N 15 119.068 . . 1 . . . . . 139 TYR N . 51415 1 159 . 1 . 1 97 97 ASN H H 1 7.56 . . 1 . . . . . 140 ASN H . 51415 1 160 . 1 . 1 97 97 ASN N N 15 113.559 . . 1 . . . . . 140 ASN N . 51415 1 161 . 1 . 1 98 98 LYS H H 1 8.491 . . 1 . . . . . 141 LYS H . 51415 1 162 . 1 . 1 98 98 LYS N N 15 120.112 . . 1 . . . . . 141 LYS N . 51415 1 163 . 1 . 1 100 100 GLY H H 1 8.307 . . 1 . . . . . 143 GLY H . 51415 1 164 . 1 . 1 100 100 GLY N N 15 109.777 . . 1 . . . . . 143 GLY N . 51415 1 165 . 1 . 1 101 101 ASP H H 1 8.008 . . 1 . . . . . 144 ASP H . 51415 1 166 . 1 . 1 101 101 ASP N N 15 122.131 . . 1 . . . . . 144 ASP N . 51415 1 167 . 1 . 1 103 103 ILE H H 1 8.401 . . 1 . . . . . 146 ILE H . 51415 1 168 . 1 . 1 103 103 ILE N N 15 117.864 . . 1 . . . . . 146 ILE N . 51415 1 169 . 1 . 1 104 104 VAL H H 1 6.974 . . 1 . . . . . 147 VAL H . 51415 1 170 . 1 . 1 104 104 VAL N N 15 122.817 . . 1 . . . . . 147 VAL N . 51415 1 171 . 1 . 1 105 105 LEU H H 1 7.496 . . 1 . . . . . 148 LEU H . 51415 1 172 . 1 . 1 105 105 LEU N N 15 119.719 . . 1 . . . . . 148 LEU N . 51415 1 173 . 1 . 1 106 106 MET H H 1 8.03 . . 1 . . . . . 149 MET H . 51415 1 174 . 1 . 1 106 106 MET N N 15 119.039 . . 1 . . . . . 149 MET N . 51415 1 175 . 1 . 1 107 107 ALA H H 1 8.43 . . 1 . . . . . 150 ALA H . 51415 1 176 . 1 . 1 107 107 ALA N N 15 121.484 . . 1 . . . . . 150 ALA N . 51415 1 177 . 1 . 1 108 108 GLU H H 1 8.947 . . 1 . . . . . 151 GLU H . 51415 1 178 . 1 . 1 108 108 GLU N N 15 116.782 . . 1 . . . . . 151 GLU N . 51415 1 179 . 1 . 1 109 109 ALA H H 1 7.665 . . 1 . . . . . 152 ALA H . 51415 1 180 . 1 . 1 109 109 ALA N N 15 121.394 . . 1 . . . . . 152 ALA N . 51415 1 181 . 1 . 1 110 110 LEU H H 1 8.003 . . 1 . . . . . 153 LEU H . 51415 1 182 . 1 . 1 110 110 LEU N N 15 119.963 . . 1 . . . . . 153 LEU N . 51415 1 183 . 1 . 1 111 111 GLU H H 1 9.134 . . 1 . . . . . 154 GLU H . 51415 1 184 . 1 . 1 111 111 GLU N N 15 122.373 . . 1 . . . . . 154 GLU N . 51415 1 185 . 1 . 1 112 112 LYS H H 1 7.882 . . 1 . . . . . 155 LYS H . 51415 1 186 . 1 . 1 112 112 LYS N N 15 118.538 . . 1 . . . . . 155 LYS N . 51415 1 187 . 1 . 1 113 113 LEU H H 1 7.196 . . 1 . . . . . 156 LEU H . 51415 1 188 . 1 . 1 113 113 LEU N N 15 120.594 . . 1 . . . . . 156 LEU N . 51415 1 189 . 1 . 1 114 114 PHE H H 1 8.851 . . 1 . . . . . 157 PHE H . 51415 1 190 . 1 . 1 114 114 PHE N N 15 120.933 . . 1 . . . . . 157 PHE N . 51415 1 191 . 1 . 1 115 115 LEU H H 1 8.733 . . 1 . . . . . 158 LEU H . 51415 1 192 . 1 . 1 115 115 LEU N N 15 118.28 . . 1 . . . . . 158 LEU N . 51415 1 193 . 1 . 1 116 116 GLN H H 1 7.684 . . 1 . . . . . 159 GLN H . 51415 1 194 . 1 . 1 116 116 GLN N N 15 118.351 . . 1 . . . . . 159 GLN N . 51415 1 195 . 1 . 1 117 117 LYS H H 1 8.124 . . 1 . . . . . 160 LYS H . 51415 1 196 . 1 . 1 117 117 LYS N N 15 115.304 . . 1 . . . . . 160 LYS N . 51415 1 197 . 1 . 1 118 118 ILE H H 1 8.609 . . 1 . . . . . 161 ILE H . 51415 1 198 . 1 . 1 118 118 ILE N N 15 118.486 . . 1 . . . . . 161 ILE N . 51415 1 199 . 1 . 1 119 119 ASN H H 1 7.519 . . 1 . . . . . 162 ASN H . 51415 1 200 . 1 . 1 119 119 ASN N N 15 120.983 . . 1 . . . . . 162 ASN N . 51415 1 201 . 1 . 1 120 120 GLU H H 1 7.022 . . 1 . . . . . 163 GLU H . 51415 1 202 . 1 . 1 120 120 GLU N N 15 115.989 . . 1 . . . . . 163 GLU N . 51415 1 203 . 1 . 1 121 121 LEU H H 1 6.941 . . 1 . . . . . 164 LEU H . 51415 1 204 . 1 . 1 121 121 LEU N N 15 121.129 . . 1 . . . . . 164 LEU N . 51415 1 205 . 1 . 1 123 123 THR H H 1 8.183 . . 1 . . . . . 166 THR H . 51415 1 206 . 1 . 1 123 123 THR N N 15 113.766 . . 1 . . . . . 166 THR N . 51415 1 207 . 1 . 1 124 124 GLU H H 1 8.456 . . 1 . . . . . 167 GLU H . 51415 1 208 . 1 . 1 124 124 GLU N N 15 124.027 . . 1 . . . . . 167 GLU N . 51415 1 209 . 1 . 1 125 125 GLU H H 1 8.259 . . 1 . . . . . 168 GLU H . 51415 1 210 . 1 . 1 125 125 GLU N N 15 128.104 . . 1 . . . . . 168 GLU N . 51415 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronucl_NOEs_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_1 _Heteronucl_NOE_list.Entry_ID 51415 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name 'BD1 15N-NOE 600' _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 10 '1H-15N heteronoe' . . . 51415 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 3 $software_3 . . 51415 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 1 1 ASN N N 15 . 1 1 1 1 ASN H H 1 -0.7612 0.18313 . . . 44 ASN N . 44 ASN H 51415 1 2 . 1 1 6 6 GLU N N 15 . 1 1 6 6 GLU H H 1 -0.1776 0.036693 . . . 49 GLU N . 49 GLU H 51415 1 3 . 1 1 9 9 ASN N N 15 . 1 1 9 9 ASN H H 1 0.6136 0.17281 . . . 52 ASN N . 52 ASN H 51415 1 4 . 1 1 11 11 ASN N N 15 . 1 1 11 11 ASN H H 1 0.252 0.070443 . . . 54 ASN N . 54 ASN H 51415 1 5 . 1 1 12 12 LYS N N 15 . 1 1 12 12 LYS H H 1 0.711 0.090909 . . . 55 LYS N . 55 LYS H 51415 1 6 . 1 1 14 14 LYS N N 15 . 1 1 14 14 LYS H H 1 0.3569 0.049222 . . . 57 LYS N . 57 LYS H 51415 1 7 . 1 1 15 15 ARG N N 15 . 1 1 15 15 ARG H H 1 0.4968 0.084797 . . . 58 ARG N . 58 ARG H 51415 1 8 . 1 1 18 18 ASN N N 15 . 1 1 18 18 ASN H H 1 0.7767 0.18579 . . . 61 ASN N . 61 ASN H 51415 1 9 . 1 1 19 19 GLN N N 15 . 1 1 19 19 GLN H H 1 0.6407 0.13128 . . . 62 GLN N . 62 GLN H 51415 1 10 . 1 1 22 22 TYR N N 15 . 1 1 22 22 TYR H H 1 0.6724 0.097254 . . . 65 TYR N . 65 TYR H 51415 1 11 . 1 1 23 23 LEU N N 15 . 1 1 23 23 LEU H H 1 0.7438 0.081419 . . . 66 LEU N . 66 LEU H 51415 1 12 . 1 1 25 25 ARG N N 15 . 1 1 25 25 ARG H H 1 0.8348 0.10758 . . . 68 ARG N . 68 ARG H 51415 1 13 . 1 1 26 26 VAL N N 15 . 1 1 26 26 VAL H H 1 0.7986 0.051755 . . . 69 VAL N . 69 VAL H 51415 1 14 . 1 1 27 27 VAL N N 15 . 1 1 27 27 VAL H H 1 0.906 0.082421 . . . 70 VAL N . 70 VAL H 51415 1 15 . 1 1 28 28 LEU N N 15 . 1 1 28 28 LEU H H 1 0.7852 0.072156 . . . 71 LEU N . 71 LEU H 51415 1 16 . 1 1 29 29 LYS N N 15 . 1 1 29 29 LYS H H 1 1.0266 0.1035 . . . 72 LYS N . 72 LYS H 51415 1 17 . 1 1 30 30 THR N N 15 . 1 1 30 30 THR H H 1 0.91 0.076712 . . . 73 THR N . 73 THR H 51415 1 18 . 1 1 31 31 LEU N N 15 . 1 1 31 31 LEU H H 1 0.7932 0.07972 . . . 74 LEU N . 74 LEU H 51415 1 19 . 1 1 32 32 TRP N N 15 . 1 1 32 32 TRP H H 1 0.7165 0.061385 . . . 75 TRP N . 75 TRP H 51415 1 20 . 1 1 33 33 LYS N N 15 . 1 1 33 33 LYS H H 1 0.6714 0.070196 . . . 76 LYS N . 76 LYS H 51415 1 21 . 1 1 34 34 HIS N N 15 . 1 1 34 34 HIS H H 1 0.7367 0.058971 . . . 77 HIS N . 77 HIS H 51415 1 22 . 1 1 35 35 GLN N N 15 . 1 1 35 35 GLN H H 1 0.7858 0.068903 . . . 78 GLN N . 78 GLN H 51415 1 23 . 1 1 36 36 PHE N N 15 . 1 1 36 36 PHE H H 1 1.0815 0.12483 . . . 79 PHE N . 79 PHE H 51415 1 24 . 1 1 37 37 ALA N N 15 . 1 1 37 37 ALA H H 1 0.8064 0.051732 . . . 80 ALA N . 80 ALA H 51415 1 25 . 1 1 40 40 PHE N N 15 . 1 1 40 40 PHE H H 1 0.9298 0.1661 . . . 83 PHE N . 83 PHE H 51415 1 26 . 1 1 42 42 GLN N N 15 . 1 1 42 42 GLN H H 1 0.7959 0.056105 . . . 85 GLN N . 85 GLN H 51415 1 27 . 1 1 44 44 VAL N N 15 . 1 1 44 44 VAL H H 1 0.8007 0.08168 . . . 87 VAL N . 87 VAL H 51415 1 28 . 1 1 46 46 ALA N N 15 . 1 1 46 46 ALA H H 1 0.7238 0.10162 . . . 89 ALA N . 89 ALA H 51415 1 29 . 1 1 48 48 LYS N N 15 . 1 1 48 48 LYS H H 1 0.3478 0.10133 . . . 91 LYS N . 91 LYS H 51415 1 30 . 1 1 50 50 ASN N N 15 . 1 1 50 50 ASN H H 1 0.7523 0.053452 . . . 93 ASN N . 93 ASN H 51415 1 31 . 1 1 54 54 TYR N N 15 . 1 1 54 54 TYR H H 1 0.7759 0.11708 . . . 97 TYR N . 97 TYR H 51415 1 32 . 1 1 56 56 LYS N N 15 . 1 1 56 56 LYS H H 1 0.9121 0.12745 . . . 99 LYS N . 99 LYS H 51415 1 33 . 1 1 57 57 ILE N N 15 . 1 1 57 57 ILE H H 1 0.6646 0.079581 . . . 100 ILE N . 100 ILE H 51415 1 34 . 1 1 58 58 ILE N N 15 . 1 1 58 58 ILE H H 1 0.9077 0.082046 . . . 101 ILE N . 101 ILE H 51415 1 35 . 1 1 59 59 LYS N N 15 . 1 1 59 59 LYS H H 1 0.6642 0.072239 . . . 102 LYS N . 102 LYS H 51415 1 36 . 1 1 60 60 THR N N 15 . 1 1 60 60 THR H H 1 0.7617 0.070824 . . . 103 THR N . 103 THR H 51415 1 37 . 1 1 63 63 ASP N N 15 . 1 1 63 63 ASP H H 1 1.0022 0.10191 . . . 106 ASP N . 106 ASP H 51415 1 38 . 1 1 64 64 MET N N 15 . 1 1 64 64 MET H H 1 0.7868 0.094362 . . . 107 MET N . 107 MET H 51415 1 39 . 1 1 65 65 GLY N N 15 . 1 1 65 65 GLY H H 1 0.7513 0.10569 . . . 108 GLY N . 108 GLY H 51415 1 40 . 1 1 67 67 ILE N N 15 . 1 1 67 67 ILE H H 1 0.8912 0.084489 . . . 110 ILE N . 110 ILE H 51415 1 41 . 1 1 68 68 LYS N N 15 . 1 1 68 68 LYS H H 1 0.7964 0.064629 . . . 111 LYS N . 111 LYS H 51415 1 42 . 1 1 69 69 LYS N N 15 . 1 1 69 69 LYS H H 1 0.8387 0.099066 . . . 112 LYS N . 112 LYS H 51415 1 43 . 1 1 70 70 ARG N N 15 . 1 1 70 70 ARG H H 1 0.7451 0.10075 . . . 113 ARG N . 113 ARG H 51415 1 44 . 1 1 71 71 LEU N N 15 . 1 1 71 71 LEU H H 1 0.8176 0.069559 . . . 114 LEU N . 114 LEU H 51415 1 45 . 1 1 72 72 GLU N N 15 . 1 1 72 72 GLU H H 1 0.6483 0.07977 . . . 115 GLU N . 115 GLU H 51415 1 46 . 1 1 73 73 ASN N N 15 . 1 1 73 73 ASN H H 1 0.8012 0.14393 . . . 116 ASN N . 116 ASN H 51415 1 47 . 1 1 74 74 ASN N N 15 . 1 1 74 74 ASN H H 1 0.6418 0.088341 . . . 117 ASN N . 117 ASN H 51415 1 48 . 1 1 75 75 TYR N N 15 . 1 1 75 75 TYR H H 1 0.7526 0.084912 . . . 118 TYR N . 118 TYR H 51415 1 49 . 1 1 76 76 TYR N N 15 . 1 1 76 76 TYR H H 1 0.8056 0.073873 . . . 119 TYR N . 119 TYR H 51415 1 50 . 1 1 77 77 TRP N N 15 . 1 1 77 77 TRP H H 1 0.8279 0.10326 . . . 120 TRP N . 120 TRP H 51415 1 51 . 1 1 80 80 GLN N N 15 . 1 1 80 80 GLN H H 1 0.6745 0.065848 . . . 123 GLN N . 123 GLN H 51415 1 52 . 1 1 82 82 CYS N N 15 . 1 1 82 82 CYS H H 1 0.8114 0.074091 . . . 125 CYS N . 125 CYS H 51415 1 53 . 1 1 83 83 ILE N N 15 . 1 1 83 83 ILE H H 1 0.8287 0.091409 . . . 126 ILE N . 126 ILE H 51415 1 54 . 1 1 84 84 GLN N N 15 . 1 1 84 84 GLN H H 1 0.9847 0.073851 . . . 127 GLN N . 127 GLN H 51415 1 55 . 1 1 85 85 ASP N N 15 . 1 1 85 85 ASP H H 1 0.9338 0.068143 . . . 128 ASP N . 128 ASP H 51415 1 56 . 1 1 87 87 ASN N N 15 . 1 1 87 87 ASN H H 1 0.7485 0.056441 . . . 130 ASN N . 130 ASN H 51415 1 57 . 1 1 89 89 MET N N 15 . 1 1 89 89 MET H H 1 0.9998 0.095039 . . . 132 MET N . 132 MET H 51415 1 58 . 1 1 91 91 THR N N 15 . 1 1 91 91 THR H H 1 0.8675 0.10919 . . . 134 THR N . 134 THR H 51415 1 59 . 1 1 92 92 ASN N N 15 . 1 1 92 92 ASN H H 1 0.9648 0.073404 . . . 135 ASN N . 135 ASN H 51415 1 60 . 1 1 93 93 CYS N N 15 . 1 1 93 93 CYS H H 1 0.946 0.093333 . . . 136 CYS N . 136 CYS H 51415 1 61 . 1 1 101 101 ASP N N 15 . 1 1 101 101 ASP H H 1 0.655 0.085608 . . . 144 ASP N . 144 ASP H 51415 1 62 . 1 1 104 104 VAL N N 15 . 1 1 104 104 VAL H H 1 0.8406 0.10163 . . . 147 VAL N . 147 VAL H 51415 1 63 . 1 1 108 108 GLU N N 15 . 1 1 108 108 GLU H H 1 0.7683 0.080079 . . . 151 GLU N . 151 GLU H 51415 1 64 . 1 1 109 109 ALA N N 15 . 1 1 109 109 ALA H H 1 0.9431 0.07357 . . . 152 ALA N . 152 ALA H 51415 1 65 . 1 1 111 111 GLU N N 15 . 1 1 111 111 GLU H H 1 0.91 0.12428 . . . 154 GLU N . 154 GLU H 51415 1 66 . 1 1 112 112 LYS N N 15 . 1 1 112 112 LYS H H 1 0.7645 0.044426 . . . 155 LYS N . 155 LYS H 51415 1 67 . 1 1 113 113 LEU N N 15 . 1 1 113 113 LEU H H 1 0.999 0.083168 . . . 156 LEU N . 156 LEU H 51415 1 68 . 1 1 114 114 PHE N N 15 . 1 1 114 114 PHE H H 1 0.945 0.063757 . . . 157 PHE N . 157 PHE H 51415 1 69 . 1 1 115 115 LEU N N 15 . 1 1 115 115 LEU H H 1 0.761 0.068477 . . . 158 LEU N . 158 LEU H 51415 1 70 . 1 1 116 116 GLN N N 15 . 1 1 116 116 GLN H H 1 0.8194 0.035387 . . . 159 GLN N . 159 GLN H 51415 1 71 . 1 1 117 117 LYS N N 15 . 1 1 117 117 LYS H H 1 0.8682 0.089672 . . . 160 LYS N . 160 LYS H 51415 1 72 . 1 1 118 118 ILE N N 15 . 1 1 118 118 ILE H H 1 0.788 0.07367 . . . 161 ILE N . 161 ILE H 51415 1 73 . 1 1 119 119 ASN N N 15 . 1 1 119 119 ASN H H 1 0.8409 0.059341 . . . 162 ASN N . 162 ASN H 51415 1 74 . 1 1 120 120 GLU N N 15 . 1 1 120 120 GLU H H 1 0.603 0.056516 . . . 163 GLU N . 163 GLU H 51415 1 75 . 1 1 121 121 LEU N N 15 . 1 1 121 121 LEU H H 1 0.6111 0.046614 . . . 164 LEU N . 164 LEU H 51415 1 76 . 1 1 123 123 THR N N 15 . 1 1 123 123 THR H H 1 0.6279 0.063808 . . . 166 THR N . 166 THR H 51415 1 77 . 1 1 124 124 GLU N N 15 . 1 1 124 124 GLU H H 1 0.4297 0.04818 . . . 167 GLU N . 167 GLU H 51415 1 78 . 1 1 125 125 GLU N N 15 . 1 1 125 125 GLU H H 1 0.302 0.050051 . . . 168 GLU N . 168 GLU H 51415 1 stop_ save_ save_heteronucl_NOEs_2 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_2 _Heteronucl_NOE_list.Entry_ID 51415 _Heteronucl_NOE_list.ID 2 _Heteronucl_NOE_list.Name 'BD1 15N-NOE 800' _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 800 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 11 '1H-15N heteronoe' . . . 51415 2 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 3 $software_3 . . 51415 2 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 1 1 ASN N N 15 . 1 1 1 1 ASN H H 1 -0.4503 0.081609 . . . 44 ASN N . 44 ASN H 51415 2 2 . 1 1 6 6 GLU N N 15 . 1 1 6 6 GLU H H 1 0.2643 0.027495 . . . 49 GLU N . 49 GLU H 51415 2 3 . 1 1 9 9 ASN N N 15 . 1 1 9 9 ASN H H 1 0.8009 0.15196 . . . 52 ASN N . 52 ASN H 51415 2 4 . 1 1 11 11 ASN N N 15 . 1 1 11 11 ASN H H 1 0.3609 0.045844 . . . 54 ASN N . 54 ASN H 51415 2 5 . 1 1 12 12 LYS N N 15 . 1 1 12 12 LYS H H 1 0.7444 0.071249 . . . 55 LYS N . 55 LYS H 51415 2 6 . 1 1 14 14 LYS N N 15 . 1 1 14 14 LYS H H 1 0.4995 0.037821 . . . 57 LYS N . 57 LYS H 51415 2 7 . 1 1 15 15 ARG N N 15 . 1 1 15 15 ARG H H 1 0.681 0.099593 . . . 58 ARG N . 58 ARG H 51415 2 8 . 1 1 18 18 ASN N N 15 . 1 1 18 18 ASN H H 1 0.7325 0.076322 . . . 61 ASN N . 61 ASN H 51415 2 9 . 1 1 19 19 GLN N N 15 . 1 1 19 19 GLN H H 1 0.8675 0.11855 . . . 62 GLN N . 62 GLN H 51415 2 10 . 1 1 21 21 GLN N N 15 . 1 1 21 21 GLN H H 1 1.1201 0.22195 . . . 64 GLN N . 64 GLN H 51415 2 11 . 1 1 22 22 TYR N N 15 . 1 1 22 22 TYR H H 1 0.8886 0.06528 . . . 65 TYR N . 65 TYR H 51415 2 12 . 1 1 23 23 LEU N N 15 . 1 1 23 23 LEU H H 1 0.8159 0.063623 . . . 66 LEU N . 66 LEU H 51415 2 13 . 1 1 25 25 ARG N N 15 . 1 1 25 25 ARG H H 1 0.9436 0.08004 . . . 68 ARG N . 68 ARG H 51415 2 14 . 1 1 26 26 VAL N N 15 . 1 1 26 26 VAL H H 1 0.8568 0.039622 . . . 69 VAL N . 69 VAL H 51415 2 15 . 1 1 27 27 VAL N N 15 . 1 1 27 27 VAL H H 1 0.7229 0.053138 . . . 70 VAL N . 70 VAL H 51415 2 16 . 1 1 28 28 LEU N N 15 . 1 1 28 28 LEU H H 1 0.8357 0.051503 . . . 71 LEU N . 71 LEU H 51415 2 17 . 1 1 29 29 LYS N N 15 . 1 1 29 29 LYS H H 1 0.8056 0.043882 . . . 72 LYS N . 72 LYS H 51415 2 18 . 1 1 30 30 THR N N 15 . 1 1 30 30 THR H H 1 0.8456 0.040123 . . . 73 THR N . 73 THR H 51415 2 19 . 1 1 31 31 LEU N N 15 . 1 1 31 31 LEU H H 1 0.7941 0.045207 . . . 74 LEU N . 74 LEU H 51415 2 20 . 1 1 32 32 TRP N N 15 . 1 1 32 32 TRP H H 1 0.8252 0.053529 . . . 75 TRP N . 75 TRP H 51415 2 21 . 1 1 33 33 LYS N N 15 . 1 1 33 33 LYS H H 1 0.7724 0.043682 . . . 76 LYS N . 76 LYS H 51415 2 22 . 1 1 34 34 HIS N N 15 . 1 1 34 34 HIS H H 1 0.8373 0.040379 . . . 77 HIS N . 77 HIS H 51415 2 23 . 1 1 35 35 GLN N N 15 . 1 1 35 35 GLN H H 1 0.903 0.05746 . . . 78 GLN N . 78 GLN H 51415 2 24 . 1 1 36 36 PHE N N 15 . 1 1 36 36 PHE H H 1 0.6882 0.12246 . . . 79 PHE N . 79 PHE H 51415 2 25 . 1 1 37 37 ALA N N 15 . 1 1 37 37 ALA H H 1 0.9532 0.048311 . . . 80 ALA N . 80 ALA H 51415 2 26 . 1 1 40 40 PHE N N 15 . 1 1 40 40 PHE H H 1 0.6755 0.09769 . . . 83 PHE N . 83 PHE H 51415 2 27 . 1 1 42 42 GLN N N 15 . 1 1 42 42 GLN H H 1 0.7254 0.030296 . . . 85 GLN N . 85 GLN H 51415 2 28 . 1 1 44 44 VAL N N 15 . 1 1 44 44 VAL H H 1 0.931 0.07856 . . . 87 VAL N . 87 VAL H 51415 2 29 . 1 1 46 46 ALA N N 15 . 1 1 46 46 ALA H H 1 0.5765 0.088424 . . . 89 ALA N . 89 ALA H 51415 2 30 . 1 1 48 48 LYS N N 15 . 1 1 48 48 LYS H H 1 0.4217 0.090743 . . . 91 LYS N . 91 LYS H 51415 2 31 . 1 1 50 50 ASN N N 15 . 1 1 50 50 ASN H H 1 0.8202 0.040783 . . . 93 ASN N . 93 ASN H 51415 2 32 . 1 1 54 54 TYR N N 15 . 1 1 54 54 TYR H H 1 1.1596 0.2718 . . . 97 TYR N . 97 TYR H 51415 2 33 . 1 1 56 56 LYS N N 15 . 1 1 56 56 LYS H H 1 1.1283 0.15576 . . . 99 LYS N . 99 LYS H 51415 2 34 . 1 1 57 57 ILE N N 15 . 1 1 57 57 ILE H H 1 0.9313 0.079842 . . . 100 ILE N . 100 ILE H 51415 2 35 . 1 1 58 58 ILE N N 15 . 1 1 58 58 ILE H H 1 0.7946 0.069885 . . . 101 ILE N . 101 ILE H 51415 2 36 . 1 1 59 59 LYS N N 15 . 1 1 59 59 LYS H H 1 0.7566 0.0628 . . . 102 LYS N . 102 LYS H 51415 2 37 . 1 1 60 60 THR N N 15 . 1 1 60 60 THR H H 1 0.8146 0.050422 . . . 103 THR N . 103 THR H 51415 2 38 . 1 1 63 63 ASP N N 15 . 1 1 63 63 ASP H H 1 0.9796 0.050149 . . . 106 ASP N . 106 ASP H 51415 2 39 . 1 1 64 64 MET N N 15 . 1 1 64 64 MET H H 1 0.7604 0.063291 . . . 107 MET N . 107 MET H 51415 2 40 . 1 1 65 65 GLY N N 15 . 1 1 65 65 GLY H H 1 0.8395 0.07953 . . . 108 GLY N . 108 GLY H 51415 2 41 . 1 1 67 67 ILE N N 15 . 1 1 67 67 ILE H H 1 0.8138 0.047147 . . . 110 ILE N . 110 ILE H 51415 2 42 . 1 1 68 68 LYS N N 15 . 1 1 68 68 LYS H H 1 0.8298 0.049907 . . . 111 LYS N . 111 LYS H 51415 2 43 . 1 1 69 69 LYS N N 15 . 1 1 69 69 LYS H H 1 0.8533 0.060623 . . . 112 LYS N . 112 LYS H 51415 2 44 . 1 1 70 70 ARG N N 15 . 1 1 70 70 ARG H H 1 0.8601 0.099241 . . . 113 ARG N . 113 ARG H 51415 2 45 . 1 1 71 71 LEU N N 15 . 1 1 71 71 LEU H H 1 0.9275 0.071802 . . . 114 LEU N . 114 LEU H 51415 2 46 . 1 1 72 72 GLU N N 15 . 1 1 72 72 GLU H H 1 0.8388 0.0785 . . . 115 GLU N . 115 GLU H 51415 2 47 . 1 1 73 73 ASN N N 15 . 1 1 73 73 ASN H H 1 0.9242 0.12129 . . . 116 ASN N . 116 ASN H 51415 2 48 . 1 1 74 74 ASN N N 15 . 1 1 74 74 ASN H H 1 0.8954 0.097105 . . . 117 ASN N . 117 ASN H 51415 2 49 . 1 1 75 75 TYR N N 15 . 1 1 75 75 TYR H H 1 0.8601 0.084889 . . . 118 TYR N . 118 TYR H 51415 2 50 . 1 1 76 76 TYR N N 15 . 1 1 76 76 TYR H H 1 0.8572 0.06236 . . . 119 TYR N . 119 TYR H 51415 2 51 . 1 1 77 77 TRP N N 15 . 1 1 77 77 TRP H H 1 0.776 0.071876 . . . 120 TRP N . 120 TRP H 51415 2 52 . 1 1 80 80 GLN N N 15 . 1 1 80 80 GLN H H 1 0.8924 0.069064 . . . 123 GLN N . 123 GLN H 51415 2 53 . 1 1 82 82 CYS N N 15 . 1 1 82 82 CYS H H 1 0.7734 0.039446 . . . 125 CYS N . 125 CYS H 51415 2 54 . 1 1 83 83 ILE N N 15 . 1 1 83 83 ILE H H 1 0.8744 0.05954 . . . 126 ILE N . 126 ILE H 51415 2 55 . 1 1 84 84 GLN N N 15 . 1 1 84 84 GLN H H 1 0.8839 0.042873 . . . 127 GLN N . 127 GLN H 51415 2 56 . 1 1 85 85 ASP N N 15 . 1 1 85 85 ASP H H 1 0.8943 0.048089 . . . 128 ASP N . 128 ASP H 51415 2 57 . 1 1 87 87 ASN N N 15 . 1 1 87 87 ASN H H 1 0.8857 0.047508 . . . 130 ASN N . 130 ASN H 51415 2 58 . 1 1 89 89 MET N N 15 . 1 1 89 89 MET H H 1 0.8902 0.072799 . . . 132 MET N . 132 MET H 51415 2 59 . 1 1 91 91 THR N N 15 . 1 1 91 91 THR H H 1 0.8757 0.078923 . . . 134 THR N . 134 THR H 51415 2 60 . 1 1 92 92 ASN N N 15 . 1 1 92 92 ASN H H 1 0.903 0.048019 . . . 135 ASN N . 135 ASN H 51415 2 61 . 1 1 93 93 CYS N N 15 . 1 1 93 93 CYS H H 1 0.8106 0.025687 . . . 136 CYS N . 136 CYS H 51415 2 62 . 1 1 101 101 ASP N N 15 . 1 1 101 101 ASP H H 1 0.8254 0.03749 . . . 144 ASP N . 144 ASP H 51415 2 63 . 1 1 104 104 VAL N N 15 . 1 1 104 104 VAL H H 1 0.8979 0.054272 . . . 147 VAL N . 147 VAL H 51415 2 64 . 1 1 108 108 GLU N N 15 . 1 1 108 108 GLU H H 1 0.8996 0.051759 . . . 151 GLU N . 151 GLU H 51415 2 65 . 1 1 109 109 ALA N N 15 . 1 1 109 109 ALA H H 1 0.7951 0.04067 . . . 152 ALA N . 152 ALA H 51415 2 66 . 1 1 111 111 GLU N N 15 . 1 1 111 111 GLU H H 1 0.9847 0.07481 . . . 154 GLU N . 154 GLU H 51415 2 67 . 1 1 112 112 LYS N N 15 . 1 1 112 112 LYS H H 1 0.8686 0.046033 . . . 155 LYS N . 155 LYS H 51415 2 68 . 1 1 113 113 LEU N N 15 . 1 1 113 113 LEU H H 1 0.8186 0.037687 . . . 156 LEU N . 156 LEU H 51415 2 69 . 1 1 114 114 PHE N N 15 . 1 1 114 114 PHE H H 1 0.8388 0.039346 . . . 157 PHE N . 157 PHE H 51415 2 70 . 1 1 115 115 LEU N N 15 . 1 1 115 115 LEU H H 1 0.8736 0.05804 . . . 158 LEU N . 158 LEU H 51415 2 71 . 1 1 116 116 GLN N N 15 . 1 1 116 116 GLN H H 1 0.8746 0.038509 . . . 159 GLN N . 159 GLN H 51415 2 72 . 1 1 117 117 LYS N N 15 . 1 1 117 117 LYS H H 1 0.8956 0.05366 . . . 160 LYS N . 160 LYS H 51415 2 73 . 1 1 118 118 ILE N N 15 . 1 1 118 118 ILE H H 1 0.9308 0.066963 . . . 161 ILE N . 161 ILE H 51415 2 74 . 1 1 119 119 ASN N N 15 . 1 1 119 119 ASN H H 1 0.7476 0.039793 . . . 162 ASN N . 162 ASN H 51415 2 75 . 1 1 120 120 GLU N N 15 . 1 1 120 120 GLU H H 1 0.7224 0.038177 . . . 163 GLU N . 163 GLU H 51415 2 76 . 1 1 121 121 LEU N N 15 . 1 1 121 121 LEU H H 1 0.7003 0.03009 . . . 164 LEU N . 164 LEU H 51415 2 77 . 1 1 123 123 THR N N 15 . 1 1 123 123 THR H H 1 0.669 0.041021 . . . 166 THR N . 166 THR H 51415 2 78 . 1 1 124 124 GLU N N 15 . 1 1 124 124 GLU H H 1 0.5311 0.040567 . . . 167 GLU N . 167 GLU H 51415 2 79 . 1 1 125 125 GLU N N 15 . 1 1 125 125 GLU H H 1 0.4706 0.040295 . . . 168 GLU N . 168 GLU H 51415 2 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Entry_ID 51415 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name 'BD1 15N-T1 600' _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 6 'T1/R1 relaxation' . . . 51415 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 3 $software_3 . . 51415 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 1 1 ASN N N 15 1.3503 0.12243 . . 44 ASN N 51415 1 2 . 1 1 6 6 GLU N N 15 1.2838 0.022811 . . 49 GLU N 51415 1 3 . 1 1 9 9 ASN N N 15 1.2447 0.17305 . . 52 ASN N 51415 1 4 . 1 1 11 11 ASN N N 15 1.1859 0.051075 . . 54 ASN N 51415 1 5 . 1 1 12 12 LYS N N 15 0.97219 0.040592 . . 55 LYS N 51415 1 6 . 1 1 14 14 LYS N N 15 1.2904 0.036006 . . 57 LYS N 51415 1 7 . 1 1 15 15 ARG N N 15 1.126 0.066016 . . 58 ARG N 51415 1 8 . 1 1 19 19 GLN N N 15 1.276 0.095917 . . 62 GLN N 51415 1 9 . 1 1 21 21 GLN N N 15 1.2094 0.1222 . . 64 GLN N 51415 1 10 . 1 1 22 22 TYR N N 15 1.1565 0.045679 . . 65 TYR N 51415 1 11 . 1 1 23 23 LEU N N 15 1.1839 0.043512 . . 66 LEU N 51415 1 12 . 1 1 25 25 ARG N N 15 1.0646 0.045833 . . 68 ARG N 51415 1 13 . 1 1 26 26 VAL N N 15 1.1411 0.024175 . . 69 VAL N 51415 1 14 . 1 1 27 27 VAL N N 15 1.055 0.039174 . . 70 VAL N 51415 1 15 . 1 1 28 28 LEU N N 15 1.0858 0.034534 . . 71 LEU N 51415 1 16 . 1 1 29 29 LYS N N 15 1.0279 0.036262 . . 72 LYS N 51415 1 17 . 1 1 30 30 THR N N 15 1.0947 0.028263 . . 73 THR N 51415 1 18 . 1 1 31 31 LEU N N 15 1.0989 0.034408 . . 74 LEU N 51415 1 19 . 1 1 32 32 TRP N N 15 1.0544 0.031588 . . 75 TRP N 51415 1 20 . 1 1 33 33 LYS N N 15 1.1864 0.035862 . . 76 LYS N 51415 1 21 . 1 1 34 34 HIS N N 15 1.103 0.02579 . . 77 HIS N 51415 1 22 . 1 1 35 35 GLN N N 15 1.2552 0.051784 . . 78 GLN N 51415 1 23 . 1 1 36 36 PHE N N 15 1.1845 0.062745 . . 79 PHE N 51415 1 24 . 1 1 37 37 ALA N N 15 1.3069 0.02865 . . 80 ALA N 51415 1 25 . 1 1 40 40 PHE N N 15 1.0913 0.075027 . . 83 PHE N 51415 1 26 . 1 1 42 42 GLN N N 15 1.2066 0.022373 . . 85 GLN N 51415 1 27 . 1 1 44 44 VAL N N 15 1.1131 0.042919 . . 87 VAL N 51415 1 28 . 1 1 46 46 ALA N N 15 0.95594 0.052317 . . 89 ALA N 51415 1 29 . 1 1 48 48 LYS N N 15 1.2587 0.0581 . . 91 LYS N 51415 1 30 . 1 1 50 50 ASN N N 15 1.2232 0.025788 . . 93 ASN N 51415 1 31 . 1 1 54 54 TYR N N 15 1.3819 0.092446 . . 97 TYR N 51415 1 32 . 1 1 56 56 LYS N N 15 1.185 0.055531 . . 99 LYS N 51415 1 33 . 1 1 57 57 ILE N N 15 1.1504 0.051333 . . 100 ILE N 51415 1 34 . 1 1 58 58 ILE N N 15 1.1701 0.037885 . . 101 ILE N 51415 1 35 . 1 1 59 59 LYS N N 15 1.1768 0.043889 . . 102 LYS N 51415 1 36 . 1 1 60 60 THR N N 15 1.1286 0.036014 . . 103 THR N 51415 1 37 . 1 1 63 63 ASP N N 15 1.0145 0.033984 . . 106 ASP N 51415 1 38 . 1 1 64 64 MET N N 15 0.99703 0.050641 . . 107 MET N 51415 1 39 . 1 1 65 65 GLY N N 15 1.2279 0.058791 . . 108 GLY N 51415 1 40 . 1 1 67 67 ILE N N 15 1.1135 0.045216 . . 110 ILE N 51415 1 41 . 1 1 68 68 LYS N N 15 1.1107 0.037809 . . 111 LYS N 51415 1 42 . 1 1 69 69 LYS N N 15 1.0415 0.04051 . . 112 LYS N 51415 1 43 . 1 1 70 70 ARG N N 15 1.1326 0.071577 . . 113 ARG N 51415 1 44 . 1 1 71 71 LEU N N 15 1.1182 0.043708 . . 114 LEU N 51415 1 45 . 1 1 72 72 GLU N N 15 1.0337 0.048416 . . 115 GLU N 51415 1 46 . 1 1 73 73 ASN N N 15 1.1264 0.066555 . . 116 ASN N 51415 1 47 . 1 1 74 74 ASN N N 15 1.2833 0.064881 . . 117 ASN N 51415 1 48 . 1 1 75 75 TYR N N 15 1.1178 0.052261 . . 118 TYR N 51415 1 49 . 1 1 76 76 TYR N N 15 1.2874 0.045569 . . 119 TYR N 51415 1 50 . 1 1 77 77 TRP N N 15 1.2056 0.065931 . . 120 TRP N 51415 1 51 . 1 1 80 80 GLN N N 15 1.0559 0.034584 . . 123 GLN N 51415 1 52 . 1 1 82 82 CYS N N 15 1.091 0.039809 . . 125 CYS N 51415 1 53 . 1 1 83 83 ILE N N 15 1.1086 0.043383 . . 126 ILE N 51415 1 54 . 1 1 84 84 GLN N N 15 1.0657 0.025541 . . 127 GLN N 51415 1 55 . 1 1 85 85 ASP N N 15 1.1071 0.031012 . . 128 ASP N 51415 1 56 . 1 1 87 87 ASN N N 15 1.0741 0.027345 . . 130 ASN N 51415 1 57 . 1 1 89 89 MET N N 15 1.1734 0.0465 . . 132 MET N 51415 1 58 . 1 1 91 91 THR N N 15 1.1208 0.076001 . . 134 THR N 51415 1 59 . 1 1 92 92 ASN N N 15 1.1163 0.031112 . . 135 ASN N 51415 1 60 . 1 1 93 93 CYS N N 15 1.0656 0.041228 . . 136 CYS N 51415 1 61 . 1 1 101 101 ASP N N 15 1.1645 0.04496 . . 144 ASP N 51415 1 62 . 1 1 104 104 VAL N N 15 1.0135 0.051991 . . 147 VAL N 51415 1 63 . 1 1 108 108 GLU N N 15 1.0943 0.040527 . . 151 GLU N 51415 1 64 . 1 1 109 109 ALA N N 15 1.1963 0.028539 . . 152 ALA N 51415 1 65 . 1 1 111 111 GLU N N 15 1.1514 0.048817 . . 154 GLU N 51415 1 66 . 1 1 112 112 LYS N N 15 1.1071 0.029742 . . 155 LYS N 51415 1 67 . 1 1 113 113 LEU N N 15 1.1419 0.026575 . . 156 LEU N 51415 1 68 . 1 1 114 114 PHE N N 15 1.114 0.026968 . . 157 PHE N 51415 1 69 . 1 1 115 115 LEU N N 15 1.1968 0.038325 . . 158 LEU N 51415 1 70 . 1 1 116 116 GLN N N 15 1.0771 0.016589 . . 159 GLN N 51415 1 71 . 1 1 117 117 LYS N N 15 1.2635 0.036184 . . 160 LYS N 51415 1 72 . 1 1 118 118 ILE N N 15 1.186 0.037386 . . 161 ILE N 51415 1 73 . 1 1 119 119 ASN N N 15 1.1478 0.025958 . . 162 ASN N 51415 1 74 . 1 1 120 120 GLU N N 15 1.1259 0.029659 . . 163 GLU N 51415 1 75 . 1 1 121 121 LEU N N 15 1.2045 0.02065 . . 164 LEU N 51415 1 76 . 1 1 123 123 THR N N 15 1.1986 0.030917 . . 166 THR N 51415 1 77 . 1 1 124 124 GLU N N 15 1.3341 0.032156 . . 167 GLU N 51415 1 78 . 1 1 125 125 GLU N N 15 1.3019 0.025737 . . 168 GLU N 51415 1 stop_ save_ save_heteronucl_T1_relaxation_2 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_2 _Heteronucl_T1_list.Entry_ID 51415 _Heteronucl_T1_list.ID 2 _Heteronucl_T1_list.Name 'BD1 15N-T1 800' _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 800 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 7 'T1/R1 relaxation' . . . 51415 2 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 3 $software_3 . . 51415 2 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 1 1 ASN N N 15 0.83128 0.032669 . . 44 ASN N 51415 2 2 . 1 1 6 6 GLU N N 15 1.2743 0.013828 . . 49 GLU N 51415 2 3 . 1 1 9 9 ASN N N 15 0.89007 0.053737 . . 52 ASN N 51415 2 4 . 1 1 11 11 ASN N N 15 1.1405 0.025983 . . 54 ASN N 51415 2 5 . 1 1 12 12 LYS N N 15 0.7792 0.02276 . . 55 LYS N 51415 2 6 . 1 1 14 14 LYS N N 15 1.1159 0.018402 . . 57 LYS N 51415 2 7 . 1 1 15 15 ARG N N 15 1.0091 0.040437 . . 58 ARG N 51415 2 8 . 1 1 18 18 ASN N N 15 0.8316 0.048309 . . 61 ASN N 51415 2 9 . 1 1 19 19 GLN N N 15 0.86005 0.057691 . . 62 GLN N 51415 2 10 . 1 1 21 21 GLN N N 15 0.80041 0.063725 . . 64 GLN N 51415 2 11 . 1 1 22 22 TYR N N 15 0.89239 0.024713 . . 65 TYR N 51415 2 12 . 1 1 23 23 LEU N N 15 0.8463 0.022293 . . 66 LEU N 51415 2 13 . 1 1 25 25 ARG N N 15 0.84115 0.027357 . . 68 ARG N 51415 2 14 . 1 1 26 26 VAL N N 15 0.84769 0.013171 . . 69 VAL N 51415 2 15 . 1 1 27 27 VAL N N 15 0.78937 0.0207 . . 70 VAL N 51415 2 16 . 1 1 28 28 LEU N N 15 0.81637 0.019706 . . 71 LEU N 51415 2 17 . 1 1 29 29 LYS N N 15 0.80716 0.013867 . . 72 LYS N 51415 2 18 . 1 1 30 30 THR N N 15 0.83911 0.014763 . . 73 THR N 51415 2 19 . 1 1 31 31 LEU N N 15 0.84625 0.016436 . . 74 LEU N 51415 2 20 . 1 1 32 32 TRP N N 15 0.80243 0.018524 . . 75 TRP N 51415 2 21 . 1 1 33 33 LYS N N 15 0.82586 0.016788 . . 76 LYS N 51415 2 22 . 1 1 34 34 HIS N N 15 0.94725 0.01586 . . 77 HIS N 51415 2 23 . 1 1 35 35 GLN N N 15 0.97563 0.023952 . . 78 GLN N 51415 2 24 . 1 1 36 36 PHE N N 15 0.90571 0.050103 . . 79 PHE N 51415 2 25 . 1 1 37 37 ALA N N 15 1.024 0.016583 . . 80 ALA N 51415 2 26 . 1 1 40 40 PHE N N 15 0.92579 0.052167 . . 83 PHE N 51415 2 27 . 1 1 42 42 GLN N N 15 0.944 0.012563 . . 85 GLN N 51415 2 28 . 1 1 44 44 VAL N N 15 0.8558 0.026641 . . 87 VAL N 51415 2 29 . 1 1 46 46 ALA N N 15 0.75205 0.039128 . . 89 ALA N 51415 2 30 . 1 1 48 48 LYS N N 15 1.1217 0.047198 . . 91 LYS N 51415 2 31 . 1 1 50 50 ASN N N 15 0.92611 0.013934 . . 93 ASN N 51415 2 32 . 1 1 54 54 TYR N N 15 1.0638 0.077031 . . 97 TYR N 51415 2 33 . 1 1 56 56 LYS N N 15 0.78978 0.038138 . . 99 LYS N 51415 2 34 . 1 1 57 57 ILE N N 15 0.84436 0.029144 . . 100 ILE N 51415 2 35 . 1 1 58 58 ILE N N 15 0.88836 0.026829 . . 101 ILE N 51415 2 36 . 1 1 59 59 LYS N N 15 0.90936 0.023547 . . 102 LYS N 51415 2 37 . 1 1 60 60 THR N N 15 0.89263 0.018537 . . 103 THR N 51415 2 38 . 1 1 63 63 ASP N N 15 0.80595 0.017127 . . 106 ASP N 51415 2 39 . 1 1 64 64 MET N N 15 0.77218 0.0306 . . 107 MET N 51415 2 40 . 1 1 65 65 GLY N N 15 0.89773 0.034716 . . 108 GLY N 51415 2 41 . 1 1 67 67 ILE N N 15 0.79513 0.019669 . . 110 ILE N 51415 2 42 . 1 1 68 68 LYS N N 15 0.82662 0.019096 . . 111 LYS N 51415 2 43 . 1 1 69 69 LYS N N 15 0.84355 0.022869 . . 112 LYS N 51415 2 44 . 1 1 70 70 ARG N N 15 0.92755 0.047702 . . 113 ARG N 51415 2 45 . 1 1 71 71 LEU N N 15 0.79794 0.021858 . . 114 LEU N 51415 2 46 . 1 1 72 72 GLU N N 15 0.77407 0.026199 . . 115 GLU N 51415 2 47 . 1 1 73 73 ASN N N 15 0.8539 0.042302 . . 116 ASN N 51415 2 48 . 1 1 74 74 ASN N N 15 0.92898 0.0321 . . 117 ASN N 51415 2 49 . 1 1 75 75 TYR N N 15 0.90058 0.033566 . . 118 TYR N 51415 2 50 . 1 1 76 76 TYR N N 15 1.0475 0.026497 . . 119 TYR N 51415 2 51 . 1 1 77 77 TRP N N 15 0.87867 0.034905 . . 120 TRP N 51415 2 52 . 1 1 80 80 GLN N N 15 0.89919 0.023482 . . 123 GLN N 51415 2 53 . 1 1 82 82 CYS N N 15 0.81102 0.015061 . . 125 CYS N 51415 2 54 . 1 1 83 83 ILE N N 15 0.84147 0.024326 . . 126 ILE N 51415 2 55 . 1 1 84 84 GLN N N 15 0.81668 0.013854 . . 127 GLN N 51415 2 56 . 1 1 85 85 ASP N N 15 0.80102 0.016234 . . 128 ASP N 51415 2 57 . 1 1 87 87 ASN N N 15 0.80401 0.016671 . . 130 ASN N 51415 2 58 . 1 1 89 89 MET N N 15 0.84323 0.026549 . . 132 MET N 51415 2 59 . 1 1 91 91 THR N N 15 0.82042 0.036706 . . 134 THR N 51415 2 60 . 1 1 92 92 ASN N N 15 0.85526 0.01827 . . 135 ASN N 51415 2 61 . 1 1 93 93 CYS N N 15 0.78144 0.011763 . . 136 CYS N 51415 2 62 . 1 1 101 101 ASP N N 15 0.99739 0.018232 . . 144 ASP N 51415 2 63 . 1 1 104 104 VAL N N 15 0.82854 0.020678 . . 147 VAL N 51415 2 64 . 1 1 108 108 GLU N N 15 0.83108 0.020747 . . 151 GLU N 51415 2 65 . 1 1 109 109 ALA N N 15 0.86628 0.013994 . . 152 ALA N 51415 2 66 . 1 1 111 111 GLU N N 15 0.76786 0.026891 . . 154 GLU N 51415 2 67 . 1 1 112 112 LYS N N 15 0.80682 0.016719 . . 155 LYS N 51415 2 68 . 1 1 113 113 LEU N N 15 0.87826 0.012899 . . 156 LEU N 51415 2 69 . 1 1 114 114 PHE N N 15 0.80564 0.014189 . . 157 PHE N 51415 2 70 . 1 1 115 115 LEU N N 15 0.83048 0.019455 . . 158 LEU N 51415 2 71 . 1 1 116 116 GLN N N 15 0.80326 0.011864 . . 159 GLN N 51415 2 72 . 1 1 117 117 LYS N N 15 0.91321 0.01885 . . 160 LYS N 51415 2 73 . 1 1 118 118 ILE N N 15 0.82299 0.021937 . . 161 ILE N 51415 2 74 . 1 1 119 119 ASN N N 15 0.87656 0.014054 . . 162 ASN N 51415 2 75 . 1 1 120 120 GLU N N 15 0.84277 0.014212 . . 163 GLU N 51415 2 76 . 1 1 121 121 LEU N N 15 0.93897 0.010918 . . 164 LEU N 51415 2 77 . 1 1 123 123 THR N N 15 0.9834 0.016232 . . 166 THR N 51415 2 78 . 1 1 124 124 GLU N N 15 1.1395 0.019614 . . 167 GLU N 51415 2 79 . 1 1 125 125 GLU N N 15 1.1794 0.016709 . . 168 GLU N 51415 2 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 51415 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name 'BD1 15N-T2 600' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 8 'T2/R2 relaxation' . . . 51415 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 3 $software_3 . . 51415 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 1 1 ASN N N 15 3.9055 0.66225 . . . . 44 ASN N 51415 1 2 . 1 1 6 6 GLU N N 15 5.014 0.10573 . . . . 49 GLU N 51415 1 3 . 1 1 9 9 ASN N N 15 5.1675 1.1187 . . . . 52 ASN N 51415 1 4 . 1 1 11 11 ASN N N 15 9.5735 0.38252 . . . . 54 ASN N 51415 1 5 . 1 1 12 12 LYS N N 15 17.92 0.82398 . . . . 55 LYS N 51415 1 6 . 1 1 14 14 LYS N N 15 9.6286 0.28182 . . . . 57 LYS N 51415 1 7 . 1 1 15 15 ARG N N 15 20.2812 1.3557 . . . . 58 ARG N 51415 1 8 . 1 1 18 18 ASN N N 15 17.5583 4.1008 . . . . 61 ASN N 51415 1 9 . 1 1 19 19 GLN N N 15 20.7418 2.1115 . . . . 62 GLN N 51415 1 10 . 1 1 21 21 GLN N N 15 13.8666 1.7168 . . . . 64 GLN N 51415 1 11 . 1 1 22 22 TYR N N 15 15.3418 0.69926 . . . . 65 TYR N 51415 1 12 . 1 1 23 23 LEU N N 15 18.445 0.81047 . . . . 66 LEU N 51415 1 13 . 1 1 25 25 ARG N N 15 19.059 0.98601 . . . . 68 ARG N 51415 1 14 . 1 1 26 26 VAL N N 15 15.1188 0.43331 . . . . 69 VAL N 51415 1 15 . 1 1 27 27 VAL N N 15 15.9091 0.72609 . . . . 70 VAL N 51415 1 16 . 1 1 28 28 LEU N N 15 17.7597 0.68398 . . . . 71 LEU N 51415 1 17 . 1 1 29 29 LYS N N 15 16.2816 0.53974 . . . . 72 LYS N 51415 1 18 . 1 1 30 30 THR N N 15 14.7017 0.50138 . . . . 73 THR N 51415 1 19 . 1 1 31 31 LEU N N 15 17.0458 0.78474 . . . . 74 LEU N 51415 1 20 . 1 1 32 32 TRP N N 15 17.0926 0.65263 . . . . 75 TRP N 51415 1 21 . 1 1 33 33 LYS N N 15 13.9968 0.53629 . . . . 76 LYS N 51415 1 22 . 1 1 34 34 HIS N N 15 15.5976 0.43558 . . . . 77 HIS N 51415 1 23 . 1 1 35 35 GLN N N 15 12.3567 0.57833 . . . . 78 GLN N 51415 1 24 . 1 1 36 36 PHE N N 15 14.8172 0.98861 . . . . 79 PHE N 51415 1 25 . 1 1 37 37 ALA N N 15 13.7039 0.40937 . . . . 80 ALA N 51415 1 26 . 1 1 40 40 PHE N N 15 25.5752 1.9476 . . . . 83 PHE N 51415 1 27 . 1 1 42 42 GLN N N 15 14.3031 0.3435 . . . . 85 GLN N 51415 1 28 . 1 1 44 44 VAL N N 15 12.8214 0.57983 . . . . 87 VAL N 51415 1 29 . 1 1 46 46 ALA N N 15 17.0255 1.1218 . . . . 89 ALA N 51415 1 30 . 1 1 48 48 LYS N N 15 5.5039 0.32843 . . . . 91 LYS N 51415 1 31 . 1 1 50 50 ASN N N 15 12.4869 0.30248 . . . . 93 ASN N 51415 1 32 . 1 1 54 54 TYR N N 15 21.5479 1.845 . . . . 97 TYR N 51415 1 33 . 1 1 56 56 LYS N N 15 16.1814 0.9144 . . . . 99 LYS N 51415 1 34 . 1 1 57 57 ILE N N 15 14.1209 0.79582 . . . . 100 ILE N 51415 1 35 . 1 1 58 58 ILE N N 15 15.1264 0.58844 . . . . 101 ILE N 51415 1 36 . 1 1 59 59 LYS N N 15 13.603 0.68801 . . . . 102 LYS N 51415 1 37 . 1 1 60 60 THR N N 15 13.4933 0.47067 . . . . 103 THR N 51415 1 38 . 1 1 63 63 ASP N N 15 14.9975 0.61598 . . . . 106 ASP N 51415 1 39 . 1 1 64 64 MET N N 15 17.5037 1.252 . . . . 107 MET N 51415 1 40 . 1 1 65 65 GLY N N 15 15.2564 0.89909 . . . . 108 GLY N 51415 1 41 . 1 1 67 67 ILE N N 15 16.5541 0.80244 . . . . 110 ILE N 51415 1 42 . 1 1 68 68 LYS N N 15 18.346 0.81044 . . . . 111 LYS N 51415 1 43 . 1 1 69 69 LYS N N 15 17.271 0.79204 . . . . 112 LYS N 51415 1 44 . 1 1 70 70 ARG N N 15 19.2912 1.4453 . . . . 113 ARG N 51415 1 45 . 1 1 71 71 LEU N N 15 18.8993 1.0644 . . . . 114 LEU N 51415 1 46 . 1 1 72 72 GLU N N 15 18.4982 1.1029 . . . . 115 GLU N 51415 1 47 . 1 1 73 73 ASN N N 15 15.7936 1.0862 . . . . 116 ASN N 51415 1 48 . 1 1 74 74 ASN N N 15 18.4929 1.0883 . . . . 117 ASN N 51415 1 49 . 1 1 75 75 TYR N N 15 17.6552 0.99099 . . . . 118 TYR N 51415 1 50 . 1 1 76 76 TYR N N 15 14.5166 0.61813 . . . . 119 TYR N 51415 1 51 . 1 1 77 77 TRP N N 15 14.0563 0.84274 . . . . 120 TRP N 51415 1 52 . 1 1 80 80 GLN N N 15 16.7034 0.6305 . . . . 123 GLN N 51415 1 53 . 1 1 82 82 CYS N N 15 16.3694 0.66887 . . . . 125 CYS N 51415 1 54 . 1 1 83 83 ILE N N 15 15.4382 0.8401 . . . . 126 ILE N 51415 1 55 . 1 1 84 84 GLN N N 15 16.2462 0.49266 . . . . 127 GLN N 51415 1 56 . 1 1 85 85 ASP N N 15 15.2589 0.44628 . . . . 128 ASP N 51415 1 57 . 1 1 87 87 ASN N N 15 16.3553 0.5016 . . . . 130 ASN N 51415 1 58 . 1 1 89 89 MET N N 15 15.8692 0.7877 . . . . 132 MET N 51415 1 59 . 1 1 91 91 THR N N 15 15.4632 1.264 . . . . 134 THR N 51415 1 60 . 1 1 92 92 ASN N N 15 16.6615 0.54952 . . . . 135 ASN N 51415 1 61 . 1 1 93 93 CYS N N 15 17.0785 0.823 . . . . 136 CYS N 51415 1 62 . 1 1 101 101 ASP N N 15 15.1738 0.64266 . . . . 144 ASP N 51415 1 63 . 1 1 104 104 VAL N N 15 15.908 1.0873 . . . . 147 VAL N 51415 1 64 . 1 1 108 108 GLU N N 15 17.0031 0.76234 . . . . 151 GLU N 51415 1 65 . 1 1 109 109 ALA N N 15 16.2255 0.48503 . . . . 152 ALA N 51415 1 66 . 1 1 111 111 GLU N N 15 16.3492 0.89201 . . . . 154 GLU N 51415 1 67 . 1 1 112 112 LYS N N 15 17.4931 0.53985 . . . . 155 LYS N 51415 1 68 . 1 1 113 113 LEU N N 15 15.7796 0.45103 . . . . 156 LEU N 51415 1 69 . 1 1 114 114 PHE N N 15 16.1021 0.53027 . . . . 157 PHE N 51415 1 70 . 1 1 115 115 LEU N N 15 17.4319 0.797 . . . . 158 LEU N 51415 1 71 . 1 1 116 116 GLN N N 15 16.6694 0.33833 . . . . 159 GLN N 51415 1 72 . 1 1 117 117 LYS N N 15 14.4547 0.57038 . . . . 160 LYS N 51415 1 73 . 1 1 118 118 ILE N N 15 17.141 0.69609 . . . . 161 ILE N 51415 1 74 . 1 1 119 119 ASN N N 15 14.9839 0.45904 . . . . 162 ASN N 51415 1 75 . 1 1 120 120 GLU N N 15 13.0024 0.42022 . . . . 163 GLU N 51415 1 76 . 1 1 121 121 LEU N N 15 12.0019 0.2597 . . . . 164 LEU N 51415 1 77 . 1 1 123 123 THR N N 15 10.8642 0.30919 . . . . 166 THR N 51415 1 78 . 1 1 124 124 GLU N N 15 10.1568 0.26476 . . . . 167 GLU N 51415 1 79 . 1 1 125 125 GLU N N 15 7.0964 0.16148 . . . . 168 GLU N 51415 1 stop_ save_ save_heteronucl_T2_relaxation_2 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_2 _Heteronucl_T2_list.Entry_ID 51415 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Name 'BD1 15N-T2 800' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 800 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 9 'T2/R2 relaxation' . . . 51415 2 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 3 $software_3 . . 51415 2 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 1 1 ASN N N 15 4.8664 0.18353 . . . . 44 ASN N 51415 2 2 . 1 1 6 6 GLU N N 15 5.1401 0.051775 . . . . 49 GLU N 51415 2 3 . 1 1 9 9 ASN N N 15 3.6321 0.25629 . . . . 52 ASN N 51415 2 4 . 1 1 11 11 ASN N N 15 12.2468 0.21757 . . . . 54 ASN N 51415 2 5 . 1 1 12 12 LYS N N 15 18.0833 0.5866 . . . . 55 LYS N 51415 2 6 . 1 1 14 14 LYS N N 15 10.069 0.14072 . . . . 57 LYS N 51415 2 7 . 1 1 15 15 ARG N N 15 25.8214 1.2338 . . . . 58 ARG N 51415 2 8 . 1 1 18 18 ASN N N 15 19.211 1.0927 . . . . 61 ASN N 51415 2 9 . 1 1 19 19 GLN N N 15 22.217 1.6559 . . . . 62 GLN N 51415 2 10 . 1 1 21 21 GLN N N 15 21.7117 2.0507 . . . . 64 GLN N 51415 2 11 . 1 1 22 22 TYR N N 15 18.1294 0.53299 . . . . 65 TYR N 51415 2 12 . 1 1 23 23 LEU N N 15 18.1412 0.59807 . . . . 66 LEU N 51415 2 13 . 1 1 25 25 ARG N N 15 19.586 0.67443 . . . . 68 ARG N 51415 2 14 . 1 1 26 26 VAL N N 15 16.924 0.27081 . . . . 69 VAL N 51415 2 15 . 1 1 27 27 VAL N N 15 17.5274 0.52521 . . . . 70 VAL N 51415 2 16 . 1 1 28 28 LEU N N 15 19.3516 0.50011 . . . . 71 LEU N 51415 2 17 . 1 1 29 29 LYS N N 15 18.733 0.38941 . . . . 72 LYS N 51415 2 18 . 1 1 30 30 THR N N 15 16.9424 0.30425 . . . . 73 THR N 51415 2 19 . 1 1 31 31 LEU N N 15 20.0274 0.45167 . . . . 74 LEU N 51415 2 20 . 1 1 32 32 TRP N N 15 18.3726 0.45294 . . . . 75 TRP N 51415 2 21 . 1 1 33 33 LYS N N 15 18.2079 0.39148 . . . . 76 LYS N 51415 2 22 . 1 1 34 34 HIS N N 15 17.8089 0.29875 . . . . 77 HIS N 51415 2 23 . 1 1 35 35 GLN N N 15 15.6362 0.36425 . . . . 78 GLN N 51415 2 24 . 1 1 36 36 PHE N N 15 17.0248 0.91299 . . . . 79 PHE N 51415 2 25 . 1 1 37 37 ALA N N 15 16.8359 0.26815 . . . . 80 ALA N 51415 2 26 . 1 1 40 40 PHE N N 15 24.4154 1.9119 . . . . 83 PHE N 51415 2 27 . 1 1 42 42 GLN N N 15 15.8611 0.2143 . . . . 85 GLN N 51415 2 28 . 1 1 44 44 VAL N N 15 15.7042 0.51877 . . . . 87 VAL N 51415 2 29 . 1 1 46 46 ALA N N 15 19.9455 1.1259 . . . . 89 ALA N 51415 2 30 . 1 1 48 48 LYS N N 15 7.318 0.23797 . . . . 91 LYS N 51415 2 31 . 1 1 50 50 ASN N N 15 15.4226 0.23228 . . . . 93 ASN N 51415 2 32 . 1 1 54 54 TYR N N 15 22.9129 2.3018 . . . . 97 TYR N 51415 2 33 . 1 1 56 56 LYS N N 15 19.8233 0.91062 . . . . 99 LYS N 51415 2 34 . 1 1 57 57 ILE N N 15 16.0802 0.61244 . . . . 100 ILE N 51415 2 35 . 1 1 58 58 ILE N N 15 17.214 0.47368 . . . . 101 ILE N 51415 2 36 . 1 1 59 59 LYS N N 15 15.9846 0.46108 . . . . 102 LYS N 51415 2 37 . 1 1 60 60 THR N N 15 14.9618 0.3293 . . . . 103 THR N 51415 2 38 . 1 1 63 63 ASP N N 15 18.7264 0.3771 . . . . 106 ASP N 51415 2 39 . 1 1 64 64 MET N N 15 22.3818 0.92282 . . . . 107 MET N 51415 2 40 . 1 1 65 65 GLY N N 15 18.0995 0.72381 . . . . 108 GLY N 51415 2 41 . 1 1 67 67 ILE N N 15 19.7835 0.56532 . . . . 110 ILE N 51415 2 42 . 1 1 68 68 LYS N N 15 18.4432 0.49003 . . . . 111 LYS N 51415 2 43 . 1 1 69 69 LYS N N 15 19.3691 0.52114 . . . . 112 LYS N 51415 2 44 . 1 1 70 70 ARG N N 15 19.7254 1.1543 . . . . 113 ARG N 51415 2 45 . 1 1 71 71 LEU N N 15 20.1904 0.66062 . . . . 114 LEU N 51415 2 46 . 1 1 72 72 GLU N N 15 20.0957 0.75625 . . . . 115 GLU N 51415 2 47 . 1 1 73 73 ASN N N 15 16.7115 0.87831 . . . . 116 ASN N 51415 2 48 . 1 1 74 74 ASN N N 15 23.5308 1.0052 . . . . 117 ASN N 51415 2 49 . 1 1 75 75 TYR N N 15 22.878 0.98993 . . . . 118 TYR N 51415 2 50 . 1 1 76 76 TYR N N 15 15.4193 0.41546 . . . . 119 TYR N 51415 2 51 . 1 1 77 77 TRP N N 15 16.9244 0.64334 . . . . 120 TRP N 51415 2 52 . 1 1 80 80 GLN N N 15 19.1236 0.55731 . . . . 123 GLN N 51415 2 53 . 1 1 82 82 CYS N N 15 17.7904 0.35127 . . . . 125 CYS N 51415 2 54 . 1 1 83 83 ILE N N 15 20.22 0.69832 . . . . 126 ILE N 51415 2 55 . 1 1 84 84 GLN N N 15 18.3075 0.36499 . . . . 127 GLN N 51415 2 56 . 1 1 85 85 ASP N N 15 17.7466 0.40919 . . . . 128 ASP N 51415 2 57 . 1 1 87 87 ASN N N 15 18.6036 0.42321 . . . . 130 ASN N 51415 2 58 . 1 1 89 89 MET N N 15 18.8401 0.66606 . . . . 132 MET N 51415 2 59 . 1 1 91 91 THR N N 15 22.5669 1.3258 . . . . 134 THR N 51415 2 60 . 1 1 92 92 ASN N N 15 17.8479 0.42202 . . . . 135 ASN N 51415 2 61 . 1 1 93 93 CYS N N 15 19.0623 0.37424 . . . . 136 CYS N 51415 2 62 . 1 1 101 101 ASP N N 15 16.9368 0.37432 . . . . 144 ASP N 51415 2 63 . 1 1 104 104 VAL N N 15 19.6462 0.653 . . . . 147 VAL N 51415 2 64 . 1 1 108 108 GLU N N 15 17.5139 0.52589 . . . . 151 GLU N 51415 2 65 . 1 1 109 109 ALA N N 15 17.4388 0.31685 . . . . 152 ALA N 51415 2 66 . 1 1 111 111 GLU N N 15 19.1934 0.71697 . . . . 154 GLU N 51415 2 67 . 1 1 112 112 LYS N N 15 18.9217 0.45433 . . . . 155 LYS N 51415 2 68 . 1 1 113 113 LEU N N 15 17.5001 0.27683 . . . . 156 LEU N 51415 2 69 . 1 1 114 114 PHE N N 15 18.5616 0.39257 . . . . 157 PHE N 51415 2 70 . 1 1 115 115 LEU N N 15 19.572 0.58559 . . . . 158 LEU N 51415 2 71 . 1 1 116 116 GLN N N 15 18.3029 0.2811 . . . . 159 GLN N 51415 2 72 . 1 1 117 117 LYS N N 15 16.9995 0.36206 . . . . 160 LYS N 51415 2 73 . 1 1 118 118 ILE N N 15 21.631 0.70049 . . . . 161 ILE N 51415 2 74 . 1 1 119 119 ASN N N 15 19.5308 0.40733 . . . . 162 ASN N 51415 2 75 . 1 1 120 120 GLU N N 15 14.5039 0.24008 . . . . 163 GLU N 51415 2 76 . 1 1 121 121 LEU N N 15 13.3535 0.17554 . . . . 164 LEU N 51415 2 77 . 1 1 123 123 THR N N 15 12.6458 0.18406 . . . . 166 THR N 51415 2 78 . 1 1 124 124 GLU N N 15 12.3667 0.19135 . . . . 167 GLU N 51415 2 79 . 1 1 125 125 GLU N N 15 8.6149 0.11034 . . . . 168 GLU N 51415 2 stop_ save_ ###################### # Order parameters # ###################### save_order_parameters_1 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameters_1 _Order_parameter_list.Entry_ID 51415 _Order_parameter_list.ID 1 _Order_parameter_list.Name 'BD1 15N-S2' _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units ns _Order_parameter_list.Tau_f_val_units ns _Order_parameter_list.Tau_s_val_units ns _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details 'Standard relax MF suite' _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 3 $software_3 . . 51415 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 1 1 ASN N N 15 0.19408 0.0088249 . . . . . . . . 0.6892 0.024273 0.2816 0.015068 . . . . . . . . 44 ASN N 51415 1 2 . 1 1 6 6 GLU N N 15 0.16149 0.0023261 . . . . . . . . 0.74478 0.008326 0.21682 0.003691 . . . . . . . . 49 GLU N 51415 1 3 . 1 1 9 9 ASN N N 15 0.0086225 0.042424 . . . . . . . . 0.44853 0.024702 0.019224 0.10034 . . . . . . . . 52 ASN N 51415 1 4 . 1 1 11 11 ASN N N 15 0.40505 0.066898 . . . . . . . . 0.79066 0.048183 0.51229 0.056195 . . . . . . . . 54 ASN N 51415 1 5 . 1 1 12 12 LYS N N 15 0.87335 0.016352 3.988e-11 1.4813e-11 . . . . . . . . . . . . . . . . . . 55 LYS N 51415 1 6 . 1 1 14 14 LYS N N 15 0.4524 0.0085165 . . 3.3721e-11 1.3316e-11 3.3721e-11 1.3316e-11 . . 0.72572 0.032861 0.62339 0.022282 . . . . . . . . 57 LYS N 51415 1 7 . 1 1 15 15 ARG N N 15 0.55559 0.18435 . . . . . . . . 0.77828 0.12905 0.71387 0.16755 . . . . . . . . 58 ARG N 51415 1 8 . 1 1 18 18 ASN N N 15 0.93303 0.032173 7.1013e-11 5.1439e-10 . . . . . . . . . . . . . . . . . . 61 ASN N 51415 1 9 . 1 1 19 19 GLN N N 15 0.928 0.039084 1.8983e-09 2.9804e-09 . . . . . . . . . . . . . . . . . . 62 GLN N 51415 1 10 . 1 1 21 21 GLN N N 15 0.93765 0.043661 . . . . . . . . . . . . . . . . . . . . 64 GLN N 51415 1 11 . 1 1 22 22 TYR N N 15 0.82878 0.026644 . . . . . . . . 0.90792 0.019272 0.91283 0.021183 . . . . . . . . 65 TYR N 51415 1 12 . 1 1 23 23 LEU N N 15 0.801 0.030657 . . . . . . . . 0.90012 0.019012 0.88989 0.029718 . . . . . . . . 66 LEU N 51415 1 13 . 1 1 25 25 ARG N N 15 0.95765 0.018652 . . . . . . . . . . . . . . . . . . . . 68 ARG N 51415 1 14 . 1 1 26 26 VAL N N 15 0.63108 0.03078 . . . . . . . . 0.8123 0.014484 0.7769 0.045962 . . . . . . . . 69 VAL N 51415 1 15 . 1 1 27 27 VAL N N 15 0.78104 0.022472 . . . . . . . . 0.85285 0.017187 0.91579 0.01563 . . . . . . . . 70 VAL N 51415 1 16 . 1 1 28 28 LEU N N 15 0.94254 0.01382 . . . . . . . . . . . . . . . . . . . . 71 LEU N 51415 1 17 . 1 1 29 29 LYS N N 15 0.91154 0.011157 . . . . . . . . . . . . . . . . . . . . 72 LYS N 51415 1 18 . 1 1 30 30 THR N N 15 0.75475 0.019373 . . . . . . . . 0.84093 0.011272 0.89751 0.020265 . . . . . . . . 73 THR N 51415 1 19 . 1 1 31 31 LEU N N 15 0.85528 0.021709 . . . . . . . . 0.93172 0.015973 0.91796 0.015119 . . . . . . . . 74 LEU N 51415 1 20 . 1 1 32 32 TRP N N 15 0.9031 0.013047 . . . . . . . . . . . . . . . . . . . . 75 TRP N 51415 1 21 . 1 1 33 33 LYS N N 15 0.87404 0.016927 . . . . . . . . 0.91614 0.026606 0.95405 0.019538 . . . . . . . . 76 LYS N 51415 1 22 . 1 1 34 34 HIS N N 15 0.68427 0.01168 . . . . . . . . 0.85678 0.011358 0.79865 0.0079688 . . . . . . . . 77 HIS N 51415 1 23 . 1 1 35 35 GLN N N 15 0.6314 0.041242 . . . . . . . . 0.82663 0.016072 0.76383 0.054271 . . . . . . . . 78 GLN N 51415 1 24 . 1 1 36 36 PHE N N 15 0.83162 0.044718 . . . . . . . . 0.88957 0.031797 0.93486 0.030833 . . . . . . . . 79 PHE N 51415 1 25 . 1 1 37 37 ALA N N 15 0.59798 0.021373 . . . . . . . . 0.85076 0.011307 0.70288 0.029256 . . . . . . . . 80 ALA N 51415 1 26 . 1 1 40 40 PHE N N 15 0.87741 0.033667 1.4524e-09 1.657e-09 . . . . . . . . . . . . . . . . . . 83 PHE N 51415 1 27 . 1 1 42 42 GLN N N 15 0.77355 0.0095567 . . . . . . . . 0.88499 0.0099708 0.87408 0.0079978 . . . . . . . . 85 GLN N 51415 1 28 . 1 1 44 44 VAL N N 15 0.681 0.033297 . . . . . . . . 0.79748 0.018462 0.85394 0.03695 . . . . . . . . 87 VAL N 51415 1 29 . 1 1 46 46 ALA N N 15 0.86958 0.025174 5.9564e-11 2.5729e-11 . . . . . . . . . . . . . . . . . . 89 ALA N 51415 1 30 . 1 1 48 48 LYS N N 15 0.28106 0.026811 . . 3.5283e-11 1.4776e-11 3.5283e-11 1.4776e-11 . . 0.58139 0.044934 0.48342 0.041761 . . . . . . . . 91 LYS N 51415 1 31 . 1 1 50 50 ASN N N 15 0.71559 0.014947 . . . . . . . . 0.83294 0.0093475 0.85912 0.01516 . . . . . . . . 93 ASN N 51415 1 32 . 1 1 54 54 TYR N N 15 0.88469 0.063567 2.7644e-09 3.4698e-09 . . . . . . . . . . . . . . . . . . 97 TYR N 51415 1 33 . 1 1 56 56 LYS N N 15 0.93913 0.0221 . . . . . . . . . . . . . . . . . . . . 99 LYS N 51415 1 34 . 1 1 57 57 ILE N N 15 0.65495 0.04069 . . . . . . . . 0.8004 0.020022 0.81828 0.049143 . . . . . . . . 100 ILE N 51415 1 35 . 1 1 58 58 ILE N N 15 0.82913 0.026312 . . . . . . . . 0.89001 0.016053 0.93159 0.022917 . . . . . . . . 101 ILE N 51415 1 36 . 1 1 59 59 LYS N N 15 0.77426 0.020937 . . . . . . . . 0.8764 0.018148 0.88345 0.015617 . . . . . . . . 102 LYS N 51415 1 37 . 1 1 60 60 THR N N 15 0.67869 0.021034 . . . . . . . . 0.8055 0.013007 0.84257 0.022403 . . . . . . . . 103 THR N 51415 1 38 . 1 1 63 63 ASP N N 15 0.89725 0.011515 . . . . . . . . . . . . . . . . . . . . 106 ASP N 51415 1 39 . 1 1 64 64 MET N N 15 0.89105 0.028001 2.927e-11 1.8561e-11 . . . . . . . . . . . . . . . . . . 107 MET N 51415 1 40 . 1 1 65 65 GLY N N 15 0.88404 0.033604 . . . . . . . . 0.93314 0.02563 0.94738 0.022576 . . . . . . . . 108 GLY N 51415 1 41 . 1 1 67 67 ILE N N 15 0.9372 0.015033 . . . . . . . . . . . . . . . . . . . . 110 ILE N 51415 1 42 . 1 1 68 68 LYS N N 15 0.93345 0.013105 . . . . . . . . . . . . . . . . . . . . 111 LYS N 51415 1 43 . 1 1 69 69 LYS N N 15 0.91011 0.01963 . . . . . . . . . . . . . . . . . . . . 112 LYS N 51415 1 44 . 1 1 70 70 ARG N N 15 0.99783 0.016607 . . . . . . . . . . . . . . . . . . . . 113 ARG N 51415 1 45 . 1 1 71 71 LEU N N 15 0.96056 0.016653 . . . . . . . . . . . . . . . . . . . . 114 LEU N 51415 1 46 . 1 1 72 72 GLU N N 15 0.84681 0.024835 2.0611e-11 1.1908e-11 . . . . . . . . . . . . . . . . . . 115 GLU N 51415 1 47 . 1 1 73 73 ASN N N 15 0.89539 0.024584 . . . . . . . . . . . . . . . . . . . . 116 ASN N 51415 1 48 . 1 1 74 74 ASN N N 15 0.86351 0.032936 2.1159e-09 2.0002e-09 . . . . . . . . . . . . . . . . . . 117 ASN N 51415 1 49 . 1 1 75 75 TYR N N 15 0.91264 0.023689 1.4785e-09 1.9893e-09 . . . . . . . . . . . . . . . . . . 118 TYR N 51415 1 50 . 1 1 76 76 TYR N N 15 0.54711 0.027466 . . . . . . . . 0.8166 0.015639 0.66998 0.03546 . . . . . . . . 119 TYR N 51415 1 51 . 1 1 77 77 TRP N N 15 0.68177 0.041476 . . . . . . . . 0.83726 0.022468 0.81429 0.049565 . . . . . . . . 120 TRP N 51415 1 52 . 1 1 80 80 GLN N N 15 0.70363 0.10653 . . . . . . . . 0.8175 0.073498 0.86071 0.060661 . . . . . . . . 123 GLN N 51415 1 53 . 1 1 82 82 CYS N N 15 0.88991 0.011531 2.7744e-11 1.048e-11 . . . . . . . . . . . . . . . . . . 125 CYS N 51415 1 54 . 1 1 83 83 ILE N N 15 0.94326 0.01753 . . . . . . . . . . . . . . . . . . . . 126 ILE N 51415 1 55 . 1 1 84 84 GLN N N 15 0.86489 0.01808 . . . . . . . . 0.89411 0.012716 0.96732 0.012177 . . . . . . . . 127 GLN N 51415 1 56 . 1 1 85 85 ASP N N 15 0.89063 0.010802 . . . . . . . . . . . . . . . . . . . . 128 ASP N 51415 1 57 . 1 1 87 87 ASN N N 15 0.90982 0.011186 . . . . . . . . . . . . . . . . . . . . 130 ASN N 51415 1 58 . 1 1 89 89 MET N N 15 0.93975 0.018709 . . . . . . . . . . . . . . . . . . . . 132 MET N 51415 1 59 . 1 1 91 91 THR N N 15 0.92712 0.033202 . . . . . . . . . . . . . . . . . . . . 134 THR N 51415 1 60 . 1 1 92 92 ASN N N 15 0.92273 0.011508 . . . . . . . . . . . . . . . . . . . . 135 ASN N 51415 1 61 . 1 1 93 93 CYS N N 15 0.89461 0.013395 1.366e-11 7.305e-12 . . . . . . . . . . . . . . . . . . 136 CYS N 51415 1 62 . 1 1 101 101 ASP N N 15 0.66335 0.016509 . . . . . . . . 0.85964 0.01339 0.77166 0.012346 . . . . . . . . 144 ASP N 51415 1 63 . 1 1 104 104 VAL N N 15 0.90632 0.020518 . . . . . . . . . . . . . . . . . . . . 147 VAL N 51415 1 64 . 1 1 108 108 GLU N N 15 0.90858 0.014649 . . . . . . . . . . . . . . . . . . . . 151 GLU N 51415 1 65 . 1 1 109 109 ALA N N 15 0.87283 0.017118 . . . . . . . . 0.90981 0.011226 0.95936 0.012253 . . . . . . . . 152 ALA N 51415 1 66 . 1 1 111 111 GLU N N 15 0.88994 0.023288 . . . . . . . . . . . . . . . . . . . . 154 GLU N 51415 1 67 . 1 1 112 112 LYS N N 15 0.92995 0.011408 . . . . . . . . . . . . . . . . . . . . 155 LYS N 51415 1 68 . 1 1 113 113 LEU N N 15 0.86454 0.015901 . . . . . . . . 0.90539 0.010583 0.95489 0.01333 . . . . . . . . 156 LEU N 51415 1 69 . 1 1 114 114 PHE N N 15 0.91329 0.010136 . . . . . . . . . . . . . . . . . . . . 157 PHE N 51415 1 70 . 1 1 115 115 LEU N N 15 0.95876 0.014251 . . . . . . . . . . . . . . . . . . . . 158 LEU N 51415 1 71 . 1 1 116 116 GLN N N 15 0.90331 0.0074036 . . . . . . . . . . . . . . . . . . . . 159 GLN N 51415 1 72 . 1 1 117 117 LYS N N 15 0.78877 0.035916 . . . . . . . . 0.89637 0.014069 0.87996 0.039287 . . . . . . . . 160 LYS N 51415 1 73 . 1 1 118 118 ILE N N 15 0.93842 0.018359 . . . . . . . . . . . . . . . . . . . . 161 ILE N 51415 1 74 . 1 1 119 119 ASN N N 15 0.65665 0.092917 . . . . . . . . 0.78571 0.059802 0.83573 0.060387 . . . . . . . . 162 ASN N 51415 1 75 . 1 1 120 120 GLU N N 15 0.71065 0.011367 . . . . . . . . 0.81871 0.01131 0.86801 0.010362 . . . . . . . . 163 GLU N 51415 1 76 . 1 1 121 121 LEU N N 15 0.60238 0.011525 . . 2.0138e-11 6.8831e-12 2.0138e-11 6.8831e-12 . . 0.75831 0.011863 0.79437 0.0107 . . . . . . . . 164 LEU N 51415 1 77 . 1 1 123 123 THR N N 15 0.48212 0.014012 . . 1.7738e-11 7.2841e-12 1.7738e-11 7.2841e-12 . . 0.71104 0.011978 0.67804 0.018425 . . . . . . . . 166 THR N 51415 1 78 . 1 1 124 124 GLU N N 15 0.55635 0.010185 . . 4.2543e-11 2.006e-11 4.2543e-11 2.006e-11 . . 0.80375 0.033887 0.69219 0.023808 . . . . . . . . 167 GLU N 51415 1 79 . 1 1 125 125 GLU N N 15 0.35945 0.0065095 . . 2.9871e-11 1.2663e-11 2.9871e-11 1.2663e-11 . . 0.69347 0.033422 0.51833 0.019855 . . . . . . . . 168 GLU N 51415 1 stop_ save_