data_17926 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17926 _Entry.Title ; PARTIAL 3D STRUCTURE OF THE C-TERMINAL PART OF THE FREE ARAB THALIANA CP12-2 IN ITS OXIDIZED FORM ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-09-09 _Entry.Accession_date 2011-09-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 X. Trivelli . . . 17926 2 F. Sparla . . . 17926 3 L. Marri . . . 17926 4 P. Trost . . . 17926 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17926 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CP12 . 17926 HELIX . 17926 'Intrinsically disordered protein' . 17926 'PROTEIN BINDING' . 17926 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17926 heteronucl_NOEs 1 17926 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 187 17926 '15N chemical shifts' 53 17926 '1H chemical shifts' 278 17926 'heteronuclear NOE values' 19 17926 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 . . 2012-06-20 2011-09-09 update author 'update entry citation' 17926 1 . . 2012-04-23 2011-09-09 original author 'original release' 17926 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LJ9 'BMRB Entry Tracking System' 17926 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 17926 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22514274 _Citation.Full_citation . _Citation.Title 'Conformational selection and folding-upon-binding of the intrinsically disordered protein CP12 regulate photosynthetic enzymes assembly' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 287 _Citation.Journal_issue 25 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 21372 _Citation.Page_last 21383 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Simona Fermani . . . 17926 1 2 Xavier Trivelli . . . 17926 1 3 Francesca Sparla . . . 17926 1 4 Anton Thumiger . . . 17926 1 5 Matteo Calvaresi . . . 17926 1 6 Lucia Marri . . . 17926 1 7 Giuseppe Falini . . . 17926 1 8 Francesco Zerbetto . . . 17926 1 9 Paolo Trost . . . 17926 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17926 _Assembly.ID 1 _Assembly.Name 'CP12 protein' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 10626.4 _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 'CP12 PROTEIN-LIKE PROTEIN' 1 $CP12_PROTEIN A . yes native no no . . . 17926 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 43 43 SG . 1 . 1 CYS 52 52 SG . . 22 CYS SG . . 31 CYS SG 17926 1 2 disulfide single . 1 . 1 CYS 85 85 SG . 1 . 1 CYS 94 94 SG . . 64 CYS SG . . 73 CYS SG 17926 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CP12_PROTEIN _Entity.Sf_category entity _Entity.Sf_framecode CP12_PROTEIN _Entity.Entry_ID 17926 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CP12_PROTEIN _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSSHHHHHHSSGLVPRGSH MAAPEGGISDVVEKSIKEAQ ETCAGDPVSGECVAAWDEVE ELSAAASHARDKKKADGSDP LEEYCKDNPETNECRTYDN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-21 (MGS...SHM) represent a non-native affinity tag. Numeration of the protein starts at AAPEGG...' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 99 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2637.736 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2LJ9 . "Partial 3d Structure Of The C-Terminal Part Of The Free Arabidopsis Thaliana Cp12-2 In Its Oxidized Form" . . . . . 100.00 99 100.00 100.00 2.16e-64 . . . . 17926 1 2 no PDB 3QV1 . "Crystal Structure Of The Binary Complex Of Photosyntetic A4 Glyceraldehyde 3-phosphate Dehydrogenase (gapdh) With Cp12-2, Both " . . . . . 82.83 82 100.00 100.00 6.66e-51 . . . . 17926 1 3 no PDB 3RVD . "Crystal Structure Of The Binary Complex, Obtained By Soaking, Of Photosyntetic A4 Glyceraldehyde 3-phosphate Dehydrogenase (gap" . . . . . 82.83 82 100.00 100.00 6.66e-51 . . . . 17926 1 4 no EMBL CAB82955 . "CP12 protein precursor-like protein [Arabidopsis thaliana]" . . . . . 78.79 131 100.00 100.00 7.57e-48 . . . . 17926 1 5 no GB AAM20142 . "putative CP12 protein precursor [Arabidopsis thaliana]" . . . . . 78.79 131 100.00 100.00 7.57e-48 . . . . 17926 1 6 no GB AAM45071 . "putative CP12 protein precursor [Arabidopsis thaliana]" . . . . . 78.79 131 100.00 100.00 7.57e-48 . . . . 17926 1 7 no GB AAM63795 . "CP12 protein precursor-like protein [Arabidopsis thaliana]" . . . . . 78.79 131 98.72 100.00 1.10e-47 . . . . 17926 1 8 no GB AEE80349 . "calvin cycle protein CP12-2 [Arabidopsis thaliana]" . . . . . 78.79 131 100.00 100.00 7.57e-48 . . . . 17926 1 9 no GB EFH52933 . "CP12-2 [Arabidopsis lyrata subsp. lyrata]" . . . . . 78.79 131 98.72 100.00 1.75e-47 . . . . 17926 1 10 no REF NP_191800 . "calvin cycle protein CP12-2 [Arabidopsis thaliana]" . . . . . 78.79 131 100.00 100.00 7.57e-48 . . . . 17926 1 11 no REF XP_002876674 . "CP12-2 [Arabidopsis lyrata subsp. lyrata]" . . . . . 78.79 131 98.72 100.00 1.75e-47 . . . . 17926 1 12 no SP Q9LZP9 . "RecName: Full=Calvin cycle protein CP12-2, chloroplastic; AltName: Full=CP12 domain-containing protein 2; AltName: Full=Chlorop" . . . . . 78.79 131 100.00 100.00 7.57e-48 . . . . 17926 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID regulator 17926 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PUTATIVE CP12 PROTEIN' . 17926 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -20 MET . 17926 1 2 -19 GLY . 17926 1 3 -18 SER . 17926 1 4 -17 SER . 17926 1 5 -16 HIS . 17926 1 6 -15 HIS . 17926 1 7 -14 HIS . 17926 1 8 -13 HIS . 17926 1 9 -12 HIS . 17926 1 10 -11 HIS . 17926 1 11 -10 SER . 17926 1 12 -9 SER . 17926 1 13 -8 GLY . 17926 1 14 -7 LEU . 17926 1 15 -6 VAL . 17926 1 16 -5 PRO . 17926 1 17 -4 ARG . 17926 1 18 -3 GLY . 17926 1 19 -2 SER . 17926 1 20 -1 HIS . 17926 1 21 0 MET . 17926 1 22 1 ALA . 17926 1 23 2 ALA . 17926 1 24 3 PRO . 17926 1 25 4 GLU . 17926 1 26 5 GLY . 17926 1 27 6 GLY . 17926 1 28 7 ILE . 17926 1 29 8 SER . 17926 1 30 9 ASP . 17926 1 31 10 VAL . 17926 1 32 11 VAL . 17926 1 33 12 GLU . 17926 1 34 13 LYS . 17926 1 35 14 SER . 17926 1 36 15 ILE . 17926 1 37 16 LYS . 17926 1 38 17 GLU . 17926 1 39 18 ALA . 17926 1 40 19 GLN . 17926 1 41 20 GLU . 17926 1 42 21 THR . 17926 1 43 22 CYS . 17926 1 44 23 ALA . 17926 1 45 24 GLY . 17926 1 46 25 ASP . 17926 1 47 26 PRO . 17926 1 48 27 VAL . 17926 1 49 28 SER . 17926 1 50 29 GLY . 17926 1 51 30 GLU . 17926 1 52 31 CYS . 17926 1 53 32 VAL . 17926 1 54 33 ALA . 17926 1 55 34 ALA . 17926 1 56 35 TRP . 17926 1 57 36 ASP . 17926 1 58 37 GLU . 17926 1 59 38 VAL . 17926 1 60 39 GLU . 17926 1 61 40 GLU . 17926 1 62 41 LEU . 17926 1 63 42 SER . 17926 1 64 43 ALA . 17926 1 65 44 ALA . 17926 1 66 45 ALA . 17926 1 67 46 SER . 17926 1 68 47 HIS . 17926 1 69 48 ALA . 17926 1 70 49 ARG . 17926 1 71 50 ASP . 17926 1 72 51 LYS . 17926 1 73 52 LYS . 17926 1 74 53 LYS . 17926 1 75 54 ALA . 17926 1 76 55 ASP . 17926 1 77 56 GLY . 17926 1 78 57 SER . 17926 1 79 58 ASP . 17926 1 80 59 PRO . 17926 1 81 60 LEU . 17926 1 82 61 GLU . 17926 1 83 62 GLU . 17926 1 84 63 TYR . 17926 1 85 64 CYS . 17926 1 86 65 LYS . 17926 1 87 66 ASP . 17926 1 88 67 ASN . 17926 1 89 68 PRO . 17926 1 90 69 GLU . 17926 1 91 70 THR . 17926 1 92 71 ASN . 17926 1 93 72 GLU . 17926 1 94 73 CYS . 17926 1 95 74 ARG . 17926 1 96 75 THR . 17926 1 97 76 TYR . 17926 1 98 77 ASP . 17926 1 99 78 ASN . 17926 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 17926 1 . GLY 2 2 17926 1 . SER 3 3 17926 1 . SER 4 4 17926 1 . HIS 5 5 17926 1 . HIS 6 6 17926 1 . HIS 7 7 17926 1 . HIS 8 8 17926 1 . HIS 9 9 17926 1 . HIS 10 10 17926 1 . SER 11 11 17926 1 . SER 12 12 17926 1 . GLY 13 13 17926 1 . LEU 14 14 17926 1 . VAL 15 15 17926 1 . PRO 16 16 17926 1 . ARG 17 17 17926 1 . GLY 18 18 17926 1 . SER 19 19 17926 1 . HIS 20 20 17926 1 . MET 21 21 17926 1 . ALA 22 22 17926 1 . ALA 23 23 17926 1 . PRO 24 24 17926 1 . GLU 25 25 17926 1 . GLY 26 26 17926 1 . GLY 27 27 17926 1 . ILE 28 28 17926 1 . SER 29 29 17926 1 . ASP 30 30 17926 1 . VAL 31 31 17926 1 . VAL 32 32 17926 1 . GLU 33 33 17926 1 . LYS 34 34 17926 1 . SER 35 35 17926 1 . ILE 36 36 17926 1 . LYS 37 37 17926 1 . GLU 38 38 17926 1 . ALA 39 39 17926 1 . GLN 40 40 17926 1 . GLU 41 41 17926 1 . THR 42 42 17926 1 . CYS 43 43 17926 1 . ALA 44 44 17926 1 . GLY 45 45 17926 1 . ASP 46 46 17926 1 . PRO 47 47 17926 1 . VAL 48 48 17926 1 . SER 49 49 17926 1 . GLY 50 50 17926 1 . GLU 51 51 17926 1 . CYS 52 52 17926 1 . VAL 53 53 17926 1 . ALA 54 54 17926 1 . ALA 55 55 17926 1 . TRP 56 56 17926 1 . ASP 57 57 17926 1 . GLU 58 58 17926 1 . VAL 59 59 17926 1 . GLU 60 60 17926 1 . GLU 61 61 17926 1 . LEU 62 62 17926 1 . SER 63 63 17926 1 . ALA 64 64 17926 1 . ALA 65 65 17926 1 . ALA 66 66 17926 1 . SER 67 67 17926 1 . HIS 68 68 17926 1 . ALA 69 69 17926 1 . ARG 70 70 17926 1 . ASP 71 71 17926 1 . LYS 72 72 17926 1 . LYS 73 73 17926 1 . LYS 74 74 17926 1 . ALA 75 75 17926 1 . ASP 76 76 17926 1 . GLY 77 77 17926 1 . SER 78 78 17926 1 . ASP 79 79 17926 1 . PRO 80 80 17926 1 . LEU 81 81 17926 1 . GLU 82 82 17926 1 . GLU 83 83 17926 1 . TYR 84 84 17926 1 . CYS 85 85 17926 1 . LYS 86 86 17926 1 . ASP 87 87 17926 1 . ASN 88 88 17926 1 . PRO 89 89 17926 1 . GLU 90 90 17926 1 . THR 91 91 17926 1 . ASN 92 92 17926 1 . GLU 93 93 17926 1 . CYS 94 94 17926 1 . ARG 95 95 17926 1 . THR 96 96 17926 1 . TYR 97 97 17926 1 . ASP 98 98 17926 1 . ASN 99 99 17926 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17926 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CP12_PROTEIN . 3702 organism . 'Arabidopsis thaliana' 'Thale cress' . . Eukaryota Viridiplantae Arabidopsis thaliana . . . . . . . . . . . . . . . . 'T12C14_110, AT3G62410' . . . . 17926 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 17926 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CP12_PROTEIN . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET28a(+) . . . . . . 17926 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17926 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 CP12-2 '[U-13C; U-15N]' . . 1 $CP12_PROTEIN . . 1 . . mM . . . . 17926 1 2 D2O [U-2H] . . . . . . 5 . . % . . . . 17926 1 3 TSP 'natural abundance' . . . . . . 0.1-0.2 . . mM . . . . 17926 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17926 1 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 17926 1 6 'sodium azide' 'natural abundance' . . . . . . 0.05 . . 'w/v %' . . . . 17926 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17926 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'U-15N] ENTITY, 5 % [U-2H] D2O, 0.1-0.2 MM TSP, 95 H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 CP12-2 [U-15N] . . 1 $CP12_PROTEIN . . 1 . . mM . . . . 17926 2 2 D2O [U-2H] . . . . . . 5 . . % . . . . 17926 2 3 TSP 'natural abundance' . . . . . . 0.1-0.2 . . mM . . . . 17926 2 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17926 2 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 17926 2 6 'sodium azide' 'natural abundance' . . . . . . 0.05 . . 'w/v %' . . . . 17926 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17926 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 MM [U-15N] ENTITY, 5 % [ 2H] D2O, 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 CP12-2 'natural abundance' . . 1 $CP12_PROTEIN . . 1 . . mM . . . . 17926 3 2 D2O [U-2H] . . . . . . 5 . . % . . . . 17926 3 3 TSP 'natural abundance' . . . . . . 0.1-0.2 . . mM . . . . 17926 3 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17926 3 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 17926 3 6 'sodium azide' 'natural abundance' . . . . . . 0.05 . . 'w/v %' . . . . 17926 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 17926 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 MM ENTITY, 5 % [U-2H] D2 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CP12-2 'natural abundance' . . 1 $CP12_PROTEIN . . 1 . . mM . . . . 17926 4 2 D2O [U-2H] . . . . . . 100 . . % . . . . 17926 4 3 TSP 'natural abundance' . . . . . . 0.1-0.2 . . mM . . . . 17926 4 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 17926 4 5 'sodium azide' 'natural abundance' . . . . . . 0.05 . . 'w/v %' . . . . 17926 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 17926 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 MM ENTITY, 100 % [U-2H] D2O, 0. 0.2 MM TSP, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZID 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CP12-2 '[U-100% 13C; U-100% 15N]' . . 1 $CP12_PROTEIN . . 1 . . mM . . . . 17926 5 2 D2O [U-2H] . . . . . . 100 . . % . . . . 17926 5 3 TSP 'natural abundance' . . . . . . 0.1-0.2 . . mM . . . . 17926 5 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 17926 5 5 'sodium azide' 'natural abundance' . . . . . . 0.05 . . 'w/v %' . . . . 17926 5 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 17926 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 . pH 17926 1 temperature 293 . K 17926 1 stop_ save_ ############################ # Computer software used # ############################ save_PROCHECK _Software.Sf_category software _Software.Sf_framecode PROCHECK _Software.Entry_ID 17926 _Software.ID 1 _Software.Name Procheck _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'LASKOWSKI, MACARTHUR, SMITH, JONES, HUTCHINSON, MORRIS, MOSS' . . 17926 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17926 1 stop_ save_ save_CNSSOLVE _Software.Sf_category software _Software.Sf_framecode CNSSOLVE _Software.Entry_ID 17926 _Software.ID 2 _Software.Name CNSSOLVE _Software.Version 1.2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 17926 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17926 2 'structure solution' 17926 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17926 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17926 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17926 3 stop_ save_ save_NMRPIPE _Software.Sf_category software _Software.Sf_framecode NMRPIPE _Software.Entry_ID 17926 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17926 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17926 4 stop_ save_ save_NMRDRAW _Software.Sf_category software _Software.Sf_framecode NMRDRAW _Software.Entry_ID 17926 _Software.ID 5 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17926 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17926 5 stop_ save_ save_NMRVIEW _Software.Sf_category software _Software.Sf_framecode NMRVIEW _Software.Entry_ID 17926 _Software.ID 6 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 17926 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17926 6 'peak picking' 17926 6 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 17926 _Software.ID 7 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 17926 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17926 7 stop_ save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17926 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 BRUKER AVANCE . 800 . 1 $citations 17926 1 2 spectrometer_2 Bruker Avance . 600 . 1 $citations 17926 1 3 spectrometer_3 Bruker Avance . 400 . . . 17926 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 17926 _Experiment_list.ID 1 _Experiment_list.Details 'STRUCTURE DETERMINED WITH HOMONUCLEAR NOES AND TALOS- DERIVED BACKBONE ANGLES' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17926 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17926 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17926 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17926 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17926 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17926 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17926 1 8 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17926 1 9 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17926 1 10 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17926 1 11 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17926 1 12 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17926 1 13 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17926 1 14 '3D 1 15N TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17926 1 15 '2D 1H-1H TOCSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17926 1 16 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17926 1 17 'HETERONUCLEAR NOE 15N' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17926 1 18 HBHANH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17926 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17926 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl protons' . . . . ppm 0.0 internal indirect 0.251449530 . . . . . . . . . 17926 1 H 1 TSP 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 17926 1 N 15 TSP 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . . . . . . . 17926 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17926 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.15 _Assigned_chem_shift_list.Chem_shift_15N_err 0.13 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 17926 1 2 '2D 1H-13C HSQC' . . . 17926 1 3 '2D 1H-1H TOCSY' . . . 17926 1 4 '2D 1H-1H NOESY' . . . 17926 1 5 '3D CBCA(CO)NH' . . . 17926 1 6 '3D C(CO)NH' . . . 17926 1 7 '3D HNCO' . . . 17926 1 8 '3D HNCA' . . . 17926 1 9 '3D HNCACB' . . . 17926 1 10 '3D HBHA(CO)NH' . . . 17926 1 11 '3D HN(CO)CA' . . . 17926 1 12 '3D H(CCO)NH' . . . 17926 1 14 '3D 1 15N TOCSY' . . . 17926 1 15 '2D 1H-1H TOCSY' . . . 17926 1 16 '2D 1H-1H NOESY' . . . 17926 1 18 HBHANH . . . 17926 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 22 22 ALA H H 1 8.31 0.02 . 1 . . . . 1 ALA H . 17926 1 2 . 1 1 22 22 ALA HA H 1 4.30 0.02 . 1 . . . . 1 ALA HA . 17926 1 3 . 1 1 22 22 ALA HB1 H 1 1.38 0.02 . 1 . . . . 1 ALA MB . 17926 1 4 . 1 1 22 22 ALA HB2 H 1 1.38 0.02 . 1 . . . . 1 ALA MB . 17926 1 5 . 1 1 22 22 ALA HB3 H 1 1.38 0.02 . 1 . . . . 1 ALA MB . 17926 1 6 . 1 1 22 22 ALA C C 13 176.81 0.15 . 1 . . . . 1 ALA C . 17926 1 7 . 1 1 22 22 ALA CA C 13 52.11 0.08 . 1 . . . . 1 ALA CA . 17926 1 8 . 1 1 22 22 ALA CB C 13 19.34 0.08 . 1 . . . . 1 ALA CB . 17926 1 9 . 1 1 22 22 ALA N N 15 125.39 0.13 . 1 . . . . 1 ALA N . 17926 1 10 . 1 1 23 23 ALA H H 1 8.33 0.02 . 1 . . . . 2 ALA H . 17926 1 11 . 1 1 23 23 ALA HA H 1 4.59 0.02 . 1 . . . . 2 ALA HA . 17926 1 12 . 1 1 23 23 ALA C C 13 175.58 0.15 . 1 . . . . 2 ALA C . 17926 1 13 . 1 1 23 23 ALA CA C 13 50.42 0.08 . 1 . . . . 2 ALA CA . 17926 1 14 . 1 1 23 23 ALA CB C 13 18.14 0.08 . 1 . . . . 2 ALA CB . 17926 1 15 . 1 1 23 23 ALA N N 15 124.75 0.13 . 1 . . . . 2 ALA N . 17926 1 16 . 1 1 24 24 PRO HA H 1 4.44 0.02 . 1 . . . . 3 PRO HA . 17926 1 17 . 1 1 24 24 PRO HB2 H 1 2.29 0.02 . 2 . . . . 3 PRO HB2 . 17926 1 18 . 1 1 24 24 PRO HB3 H 1 2.29 0.02 . 2 . . . . 3 PRO HB3 . 17926 1 19 . 1 1 24 24 PRO HG2 H 1 1.93 0.02 . 2 . . . . 3 PRO HG2 . 17926 1 20 . 1 1 24 24 PRO HG3 H 1 1.93 0.02 . 2 . . . . 3 PRO HG3 . 17926 1 21 . 1 1 24 24 PRO C C 13 177.11 0.15 . 1 . . . . 3 PRO C . 17926 1 22 . 1 1 24 24 PRO CA C 13 63.13 0.08 . 1 . . . . 3 PRO CA . 17926 1 23 . 1 1 24 24 PRO CB C 13 32.01 0.08 . 1 . . . . 3 PRO CB . 17926 1 24 . 1 1 24 24 PRO CG C 13 27.50 0.08 . 1 . . . . 3 PRO CG . 17926 1 25 . 1 1 25 25 GLU H H 1 8.66 0.02 . 1 . . . . 4 GLU H . 17926 1 26 . 1 1 25 25 GLU HA H 1 4.27 0.02 . 1 . . . . 4 GLU HA . 17926 1 27 . 1 1 25 25 GLU HB2 H 1 2.03 0.02 . 1 . . . . 4 GLU HB2 . 17926 1 28 . 1 1 25 25 GLU HB3 H 1 2.03 0.02 . 1 . . . . 4 GLU HB3 . 17926 1 29 . 1 1 25 25 GLU HG2 H 1 2.32 0.02 . 1 . . . . 4 GLU HG2 . 17926 1 30 . 1 1 25 25 GLU HG3 H 1 2.32 0.02 . 1 . . . . 4 GLU HG3 . 17926 1 31 . 1 1 25 25 GLU C C 13 177.10 0.15 . 1 . . . . 4 GLU C . 17926 1 32 . 1 1 25 25 GLU CA C 13 56.94 0.08 . 1 . . . . 4 GLU CA . 17926 1 33 . 1 1 25 25 GLU CB C 13 30.06 0.08 . 1 . . . . 4 GLU CB . 17926 1 34 . 1 1 25 25 GLU CG C 13 36.41 0.08 . 1 . . . . 4 GLU CG . 17926 1 35 . 1 1 25 25 GLU N N 15 121.31 0.13 . 1 . . . . 4 GLU N . 17926 1 36 . 1 1 26 26 GLY H H 1 8.53 0.02 . 1 . . . . 5 GLY H . 17926 1 37 . 1 1 26 26 GLY HA2 H 1 4.00 0.02 . 1 . . . . 5 GLY HA2 . 17926 1 38 . 1 1 26 26 GLY HA3 H 1 4.00 0.02 . 1 . . . . 5 GLY HA3 . 17926 1 39 . 1 1 26 26 GLY C C 13 174.60 0.15 . 1 . . . . 5 GLY C . 17926 1 40 . 1 1 26 26 GLY CA C 13 45.33 0.08 . 1 . . . . 5 GLY CA . 17926 1 41 . 1 1 26 26 GLY N N 15 110.23 0.13 . 1 . . . . 5 GLY N . 17926 1 42 . 1 1 27 27 GLY H H 1 8.30 0.02 . 1 . . . . 6 GLY H . 17926 1 43 . 1 1 27 27 GLY HA2 H 1 3.98 0.02 . 1 . . . . 6 GLY HA2 . 17926 1 44 . 1 1 27 27 GLY HA3 H 1 3.98 0.02 . 1 . . . . 6 GLY HA3 . 17926 1 45 . 1 1 27 27 GLY C C 13 174.06 0.15 . 1 . . . . 6 GLY C . 17926 1 46 . 1 1 27 27 GLY CA C 13 45.17 0.08 . 1 . . . . 6 GLY CA . 17926 1 47 . 1 1 27 27 GLY N N 15 108.69 0.13 . 1 . . . . 6 GLY N . 17926 1 48 . 1 1 28 28 ILE H H 1 8.16 0.02 . 1 . . . . 7 ILE H . 17926 1 49 . 1 1 28 28 ILE HA H 1 4.26 0.02 . 1 . . . . 7 ILE HA . 17926 1 50 . 1 1 28 28 ILE HB H 1 1.90 0.02 . 1 . . . . 7 ILE HB . 17926 1 51 . 1 1 28 28 ILE HG12 H 1 1.47 0.02 . 2 . . . . 7 ILE HG12 . 17926 1 52 . 1 1 28 28 ILE HG13 H 1 1.20 0.02 . 2 . . . . 7 ILE HG13 . 17926 1 53 . 1 1 28 28 ILE HG21 H 1 0.96 0.02 . 1 . . . . 7 ILE MG . 17926 1 54 . 1 1 28 28 ILE HG22 H 1 0.96 0.02 . 1 . . . . 7 ILE MG . 17926 1 55 . 1 1 28 28 ILE HG23 H 1 0.96 0.02 . 1 . . . . 7 ILE MG . 17926 1 56 . 1 1 28 28 ILE C C 13 176.25 0.15 . 1 . . . . 7 ILE C . 17926 1 57 . 1 1 28 28 ILE CA C 13 61.17 0.08 . 1 . . . . 7 ILE CA . 17926 1 58 . 1 1 28 28 ILE CB C 13 38.87 0.08 . 1 . . . . 7 ILE CB . 17926 1 59 . 1 1 28 28 ILE CG1 C 13 27.26 0.08 . 1 . . . . 7 ILE CG1 . 17926 1 60 . 1 1 28 28 ILE CG2 C 13 17.74 0.08 . 1 . . . . 7 ILE CG2 . 17926 1 61 . 1 1 28 28 ILE CD1 C 13 12.96 0.08 . 1 . . . . 7 ILE CD1 . 17926 1 62 . 1 1 28 28 ILE N N 15 119.75 0.13 . 1 . . . . 7 ILE N . 17926 1 63 . 1 1 29 29 SER H H 1 8.46 0.02 . 1 . . . . 8 SER H . 17926 1 64 . 1 1 29 29 SER HA H 1 4.53 0.02 . 1 . . . . 8 SER HA . 17926 1 65 . 1 1 29 29 SER HB2 H 1 3.91 0.02 . 1 . . . . 8 SER HB2 . 17926 1 66 . 1 1 29 29 SER HB3 H 1 3.91 0.02 . 1 . . . . 8 SER HB3 . 17926 1 67 . 1 1 29 29 SER C C 13 174.45 0.15 . 1 . . . . 8 SER C . 17926 1 68 . 1 1 29 29 SER CA C 13 58.33 0.08 . 1 . . . . 8 SER CA . 17926 1 69 . 1 1 29 29 SER CB C 13 63.95 0.08 . 1 . . . . 8 SER CB . 17926 1 70 . 1 1 29 29 SER N N 15 119.63 0.13 . 1 . . . . 8 SER N . 17926 1 71 . 1 1 34 34 LYS HA H 1 4.27 0.02 . 1 . . . . 13 LYS HA . 17926 1 72 . 1 1 34 34 LYS HB2 H 1 1.83 0.02 . 1 . . . . 13 LYS HB2 . 17926 1 73 . 1 1 34 34 LYS HB3 H 1 1.83 0.02 . 1 . . . . 13 LYS HB3 . 17926 1 74 . 1 1 34 34 LYS HG2 H 1 1.47 0.02 . 1 . . . . 13 LYS HG2 . 17926 1 75 . 1 1 34 34 LYS HG3 H 1 1.47 0.02 . 1 . . . . 13 LYS HG3 . 17926 1 76 . 1 1 34 34 LYS C C 13 176.97 0.15 . 1 . . . . 13 LYS C . 17926 1 77 . 1 1 34 34 LYS CA C 13 56.90 0.08 . 1 . . . . 13 LYS CA . 17926 1 78 . 1 1 34 34 LYS CB C 13 33.07 0.08 . 1 . . . . 13 LYS CB . 17926 1 79 . 1 1 34 34 LYS CG C 13 25.03 0.08 . 1 . . . . 13 LYS CG . 17926 1 80 . 1 1 35 35 SER H H 1 8.39 0.02 . 1 . . . . 14 SER H . 17926 1 81 . 1 1 35 35 SER HA H 1 4.45 0.02 . 1 . . . . 14 SER HA . 17926 1 82 . 1 1 35 35 SER HB2 H 1 3.92 0.02 . 1 . . . . 14 SER HB2 . 17926 1 83 . 1 1 35 35 SER HB3 H 1 3.92 0.02 . 1 . . . . 14 SER HB3 . 17926 1 84 . 1 1 35 35 SER C C 13 174.97 0.15 . 1 . . . . 14 SER C . 17926 1 85 . 1 1 35 35 SER CA C 13 58.54 0.08 . 1 . . . . 14 SER CA . 17926 1 86 . 1 1 35 35 SER CB C 13 63.67 0.08 . 1 . . . . 14 SER CB . 17926 1 87 . 1 1 35 35 SER N N 15 117.05 0.13 . 1 . . . . 14 SER N . 17926 1 88 . 1 1 38 38 GLU C C 13 175.42 0.15 . 1 . . . . 17 GLU C . 17926 1 89 . 1 1 38 38 GLU CA C 13 55.24 0.08 . 1 . . . . 17 GLU CA . 17926 1 90 . 1 1 38 38 GLU CB C 13 32.99 0.08 . 1 . . . . 17 GLU CB . 17926 1 91 . 1 1 39 39 ALA H H 1 8.37 0.02 . 1 . . . . 18 ALA H . 17926 1 92 . 1 1 39 39 ALA N N 15 125.78 0.13 . 1 . . . . 18 ALA N . 17926 1 93 . 1 1 40 40 GLN HB2 H 1 2.19 0.02 . 1 . . . . 19 GLN HB2 . 17926 1 94 . 1 1 40 40 GLN HB3 H 1 2.19 0.02 . 1 . . . . 19 GLN HB3 . 17926 1 95 . 1 1 40 40 GLN HG2 H 1 2.42 0.02 . 1 . . . . 19 GLN HG2 . 17926 1 96 . 1 1 40 40 GLN HG3 H 1 2.42 0.02 . 1 . . . . 19 GLN HG3 . 17926 1 97 . 1 1 40 40 GLN HE21 H 1 6.90 0.02 . 1 . . . . 19 GLN HE21 . 17926 1 98 . 1 1 40 40 GLN HE22 H 1 7.53 0.02 . 1 . . . . 19 GLN HE22 . 17926 1 99 . 1 1 40 40 GLN CG C 13 33.87 0.08 . 1 . . . . 19 GLN CG . 17926 1 100 . 1 1 40 40 GLN CD C 13 180.30 0.15 . 1 . . . . 19 GLN CD . 17926 1 101 . 1 1 40 40 GLN NE2 N 15 111.77 0.13 . 1 . . . . 19 GLN NE2 . 17926 1 102 . 1 1 41 41 GLU HB2 H 1 2.08 0.02 . 2 . . . . 20 GLU HB2 . 17926 1 103 . 1 1 41 41 GLU HB3 H 1 1.93 0.02 . 2 . . . . 20 GLU HB3 . 17926 1 104 . 1 1 41 41 GLU C C 13 176.96 0.15 . 1 . . . . 20 GLU C . 17926 1 105 . 1 1 41 41 GLU CA C 13 57.01 0.08 . 1 . . . . 20 GLU CA . 17926 1 106 . 1 1 41 41 GLU CB C 13 30.17 0.08 . 1 . . . . 20 GLU CB . 17926 1 107 . 1 1 41 41 GLU CG C 13 36.56 0.08 . 1 . . . . 20 GLU CG . 17926 1 108 . 1 1 42 42 THR H H 1 8.24 0.02 . 1 . . . . 21 THR H . 17926 1 109 . 1 1 42 42 THR HA H 1 4.37 0.02 . 1 . . . . 21 THR HA . 17926 1 110 . 1 1 42 42 THR HB H 1 3.87 0.02 . 1 . . . . 21 THR HB . 17926 1 111 . 1 1 42 42 THR C C 13 174.84 0.15 . 1 . . . . 21 THR C . 17926 1 112 . 1 1 42 42 THR CA C 13 62.54 0.08 . 1 . . . . 21 THR CA . 17926 1 113 . 1 1 42 42 THR CB C 13 69.84 0.08 . 1 . . . . 21 THR CB . 17926 1 114 . 1 1 42 42 THR N N 15 115.00 0.13 . 1 . . . . 21 THR N . 17926 1 115 . 1 1 44 44 ALA HA H 1 4.47 0.02 . 1 . . . . 23 ALA HA . 17926 1 116 . 1 1 44 44 ALA HB1 H 1 1.41 0.02 . 1 . . . . 23 ALA MB . 17926 1 117 . 1 1 44 44 ALA HB2 H 1 1.41 0.02 . 1 . . . . 23 ALA MB . 17926 1 118 . 1 1 44 44 ALA HB3 H 1 1.41 0.02 . 1 . . . . 23 ALA MB . 17926 1 119 . 1 1 44 44 ALA C C 13 177.41 0.15 . 1 . . . . 23 ALA C . 17926 1 120 . 1 1 44 44 ALA CA C 13 52.41 0.08 . 1 . . . . 23 ALA CA . 17926 1 121 . 1 1 44 44 ALA CB C 13 19.90 0.08 . 1 . . . . 23 ALA CB . 17926 1 122 . 1 1 45 45 GLY H H 1 8.13 0.02 . 1 . . . . 24 GLY H . 17926 1 123 . 1 1 45 45 GLY HA2 H 1 3.99 0.02 . 2 . . . . 24 GLY HA2 . 17926 1 124 . 1 1 45 45 GLY HA3 H 1 3.88 0.02 . 2 . . . . 24 GLY HA3 . 17926 1 125 . 1 1 45 45 GLY C C 13 171.93 0.15 . 1 . . . . 24 GLY C . 17926 1 126 . 1 1 45 45 GLY CA C 13 44.67 0.08 . 1 . . . . 24 GLY CA . 17926 1 127 . 1 1 45 45 GLY N N 15 108.06 0.13 . 1 . . . . 24 GLY N . 17926 1 128 . 1 1 46 46 ASP H H 1 7.93 0.02 . 1 . . . . 25 ASP H . 17926 1 129 . 1 1 46 46 ASP HA H 1 4.79 0.02 . 1 . . . . 25 ASP HA . 17926 1 130 . 1 1 46 46 ASP HB2 H 1 2.58 0.02 . 1 . . . . 25 ASP HB2 . 17926 1 131 . 1 1 46 46 ASP HB3 H 1 2.58 0.02 . 1 . . . . 25 ASP HB3 . 17926 1 132 . 1 1 46 46 ASP CA C 13 51.87 0.08 . 1 . . . . 25 ASP CA . 17926 1 133 . 1 1 46 46 ASP CB C 13 42.81 0.08 . 1 . . . . 25 ASP CB . 17926 1 134 . 1 1 46 46 ASP N N 15 118.59 0.13 . 1 . . . . 25 ASP N . 17926 1 135 . 1 1 48 48 VAL HA H 1 4.92 0.02 . 1 . . . . 27 VAL HA . 17926 1 136 . 1 1 48 48 VAL HB H 1 2.11 0.02 . 1 . . . . 27 VAL HB . 17926 1 137 . 1 1 48 48 VAL C C 13 176.35 0.15 . 1 . . . . 27 VAL C . 17926 1 138 . 1 1 48 48 VAL CA C 13 62.70 0.08 . 1 . . . . 27 VAL CA . 17926 1 139 . 1 1 48 48 VAL CB C 13 32.61 0.08 . 1 . . . . 27 VAL CB . 17926 1 140 . 1 1 49 49 SER H H 1 8.42 0.02 . 1 . . . . 28 SER H . 17926 1 141 . 1 1 49 49 SER HA H 1 4.52 0.02 . 1 . . . . 28 SER HA . 17926 1 142 . 1 1 49 49 SER HB2 H 1 4.04 0.02 . 2 . . . . 28 SER HB2 . 17926 1 143 . 1 1 49 49 SER HB3 H 1 3.91 0.02 . 2 . . . . 28 SER HB3 . 17926 1 144 . 1 1 49 49 SER C C 13 175.35 0.15 . 1 . . . . 28 SER C . 17926 1 145 . 1 1 49 49 SER CA C 13 57.77 0.08 . 1 . . . . 28 SER CA . 17926 1 146 . 1 1 49 49 SER CB C 13 64.17 0.08 . 1 . . . . 28 SER CB . 17926 1 147 . 1 1 49 49 SER N N 15 119.87 0.13 . 1 . . . . 28 SER N . 17926 1 148 . 1 1 50 50 GLY H H 1 8.63 0.02 . 1 . . . . 29 GLY H . 17926 1 149 . 1 1 50 50 GLY C C 13 174.57 0.15 . 1 . . . . 29 GLY C . 17926 1 150 . 1 1 50 50 GLY CA C 13 46.00 0.08 . 1 . . . . 29 GLY CA . 17926 1 151 . 1 1 50 50 GLY N N 15 111.27 0.13 . 1 . . . . 29 GLY N . 17926 1 152 . 1 1 51 51 GLU H H 1 8.49 0.02 . 1 . . . . 30 GLU H . 17926 1 153 . 1 1 51 51 GLU CA C 13 56.98 0.08 . 1 . . . . 30 GLU CA . 17926 1 154 . 1 1 51 51 GLU CB C 13 29.49 0.08 . 1 . . . . 30 GLU CB . 17926 1 155 . 1 1 51 51 GLU N N 15 120.23 0.13 . 1 . . . . 30 GLU N . 17926 1 156 . 1 1 56 56 TRP HA H 1 4.65 0.02 . 1 . . . . 35 TRP HA . 17926 1 157 . 1 1 56 56 TRP HB2 H 1 3.35 0.02 . 2 . . . . 35 TRP HB2 . 17926 1 158 . 1 1 56 56 TRP HB3 H 1 3.25 0.02 . 2 . . . . 35 TRP HB3 . 17926 1 159 . 1 1 56 56 TRP HD1 H 1 7.29 0.02 . 1 . . . . 35 TRP HD1 . 17926 1 160 . 1 1 56 56 TRP HE1 H 1 10.13 0.02 . 1 . . . . 35 TRP HE1 . 17926 1 161 . 1 1 56 56 TRP HE3 H 1 7.61 0.02 . 1 . . . . 35 TRP HE3 . 17926 1 162 . 1 1 56 56 TRP HZ2 H 1 7.43 0.02 . 1 . . . . 35 TRP HZ2 . 17926 1 163 . 1 1 56 56 TRP HZ3 H 1 7.11 0.02 . 1 . . . . 35 TRP HZ3 . 17926 1 164 . 1 1 56 56 TRP HH2 H 1 7.19 0.02 . 1 . . . . 35 TRP HH2 . 17926 1 165 . 1 1 56 56 TRP NE1 N 15 129.52 0.13 . 1 . . . . 35 TRP NE1 . 17926 1 166 . 1 1 62 62 LEU HA H 1 4.30 0.02 . 1 . . . . 41 LEU HA . 17926 1 167 . 1 1 62 62 LEU HB2 H 1 1.69 0.02 . 1 . . . . 41 LEU HB2 . 17926 1 168 . 1 1 62 62 LEU HB3 H 1 1.69 0.02 . 1 . . . . 41 LEU HB3 . 17926 1 169 . 1 1 62 62 LEU HD11 H 1 0.90 0.02 . 1 . . . . 41 LEU MD1 . 17926 1 170 . 1 1 62 62 LEU HD12 H 1 0.90 0.02 . 1 . . . . 41 LEU MD1 . 17926 1 171 . 1 1 62 62 LEU HD13 H 1 0.90 0.02 . 1 . . . . 41 LEU MD1 . 17926 1 172 . 1 1 62 62 LEU HD21 H 1 0.90 0.02 . 1 . . . . 41 LEU MD2 . 17926 1 173 . 1 1 62 62 LEU HD22 H 1 0.90 0.02 . 1 . . . . 41 LEU MD2 . 17926 1 174 . 1 1 62 62 LEU HD23 H 1 0.90 0.02 . 1 . . . . 41 LEU MD2 . 17926 1 175 . 1 1 62 62 LEU C C 13 178.17 0.15 . 1 . . . . 41 LEU C . 17926 1 176 . 1 1 62 62 LEU CA C 13 55.91 0.08 . 1 . . . . 41 LEU CA . 17926 1 177 . 1 1 62 62 LEU CB C 13 42.21 0.08 . 1 . . . . 41 LEU CB . 17926 1 178 . 1 1 63 63 SER H H 1 8.31 0.02 . 1 . . . . 42 SER H . 17926 1 179 . 1 1 63 63 SER HA H 1 4.37 0.02 . 1 . . . . 42 SER HA . 17926 1 180 . 1 1 63 63 SER HB2 H 1 3.93 0.02 . 1 . . . . 42 SER HB2 . 17926 1 181 . 1 1 63 63 SER HB3 H 1 3.93 0.02 . 1 . . . . 42 SER HB3 . 17926 1 182 . 1 1 63 63 SER C C 13 175.27 0.15 . 1 . . . . 42 SER C . 17926 1 183 . 1 1 63 63 SER CA C 13 58.95 0.08 . 1 . . . . 42 SER CA . 17926 1 184 . 1 1 63 63 SER CB C 13 63.67 0.08 . 1 . . . . 42 SER CB . 17926 1 185 . 1 1 63 63 SER N N 15 116.28 0.13 . 1 . . . . 42 SER N . 17926 1 186 . 1 1 66 66 ALA HA H 1 4.27 0.02 . 1 . . . . 45 ALA HA . 17926 1 187 . 1 1 66 66 ALA HB1 H 1 1.46 0.02 . 1 . . . . 45 ALA MB . 17926 1 188 . 1 1 66 66 ALA HB2 H 1 1.46 0.02 . 1 . . . . 45 ALA MB . 17926 1 189 . 1 1 66 66 ALA HB3 H 1 1.46 0.02 . 1 . . . . 45 ALA MB . 17926 1 190 . 1 1 66 66 ALA C C 13 178.84 0.15 . 1 . . . . 45 ALA C . 17926 1 191 . 1 1 66 66 ALA CA C 13 53.48 0.08 . 1 . . . . 45 ALA CA . 17926 1 192 . 1 1 66 66 ALA CB C 13 18.76 0.08 . 1 . . . . 45 ALA CB . 17926 1 193 . 1 1 67 67 SER H H 1 8.12 0.02 . 1 . . . . 46 SER H . 17926 1 194 . 1 1 67 67 SER C C 13 175.13 0.15 . 1 . . . . 46 SER C . 17926 1 195 . 1 1 67 67 SER CA C 13 59.55 0.08 . 1 . . . . 46 SER CA . 17926 1 196 . 1 1 67 67 SER CB C 13 63.40 0.08 . 1 . . . . 46 SER CB . 17926 1 197 . 1 1 67 67 SER N N 15 114.22 0.13 . 1 . . . . 46 SER N . 17926 1 198 . 1 1 68 68 HIS HA H 1 4.63 0.02 . 1 . . . . 47 HIS HA . 17926 1 199 . 1 1 68 68 HIS HB2 H 1 3.25 0.02 . 1 . . . . 47 HIS HB2 . 17926 1 200 . 1 1 68 68 HIS HB3 H 1 3.25 0.02 . 1 . . . . 47 HIS HB3 . 17926 1 201 . 1 1 68 68 HIS C C 13 175.43 0.15 . 1 . . . . 47 HIS C . 17926 1 202 . 1 1 68 68 HIS CA C 13 56.66 0.08 . 1 . . . . 47 HIS CA . 17926 1 203 . 1 1 68 68 HIS CB C 13 29.65 0.08 . 1 . . . . 47 HIS CB . 17926 1 204 . 1 1 69 69 ALA H H 1 8.11 0.02 . 1 . . . . 48 ALA H . 17926 1 205 . 1 1 69 69 ALA HA H 1 4.25 0.02 . 1 . . . . 48 ALA HA . 17926 1 206 . 1 1 69 69 ALA HB1 H 1 1.45 0.02 . 1 . . . . 48 ALA MB . 17926 1 207 . 1 1 69 69 ALA HB2 H 1 1.45 0.02 . 1 . . . . 48 ALA MB . 17926 1 208 . 1 1 69 69 ALA HB3 H 1 1.45 0.02 . 1 . . . . 48 ALA MB . 17926 1 209 . 1 1 69 69 ALA C C 13 178.32 0.15 . 1 . . . . 48 ALA C . 17926 1 210 . 1 1 69 69 ALA CA C 13 53.46 0.08 . 1 . . . . 48 ALA CA . 17926 1 211 . 1 1 69 69 ALA CB C 13 18.87 0.08 . 1 . . . . 48 ALA CB . 17926 1 212 . 1 1 69 69 ALA N N 15 123.60 0.13 . 1 . . . . 48 ALA N . 17926 1 213 . 1 1 70 70 ARG H H 1 8.25 0.02 . 1 . . . . 49 ARG H . 17926 1 214 . 1 1 70 70 ARG HB2 H 1 1.88 0.02 . 1 . . . . 49 ARG HB2 . 17926 1 215 . 1 1 70 70 ARG HB3 H 1 1.88 0.02 . 1 . . . . 49 ARG HB3 . 17926 1 216 . 1 1 70 70 ARG HG2 H 1 1.67 0.02 . 1 . . . . 49 ARG HG2 . 17926 1 217 . 1 1 70 70 ARG HG3 H 1 1.67 0.02 . 1 . . . . 49 ARG HG3 . 17926 1 218 . 1 1 70 70 ARG HD2 H 1 3.23 0.02 . 5 . . . . 49 ARG HD2 . 17926 1 219 . 1 1 70 70 ARG HD3 H 1 3.23 0.02 . 5 . . . . 49 ARG HD3 . 17926 1 220 . 1 1 70 70 ARG HE H 1 7.19 0.02 . 5 . . . . 49 ARG HE . 17926 1 221 . 1 1 70 70 ARG CA C 13 56.71 0.08 . 1 . . . . 49 ARG CA . 17926 1 222 . 1 1 70 70 ARG CB C 13 30.44 0.08 . 1 . . . . 49 ARG CB . 17926 1 223 . 1 1 70 70 ARG CG C 13 27.28 0.08 . 1 . . . . 49 ARG CG . 17926 1 224 . 1 1 70 70 ARG CZ C 13 175.12 0.15 . 1 . . . . 49 ARG CZ . 17926 1 225 . 1 1 70 70 ARG N N 15 119.24 0.13 . 1 . . . . 49 ARG N . 17926 1 226 . 1 1 70 70 ARG NE N 15 84.52 0.13 . 1 . . . . 49 ARG NE . 17926 1 227 . 1 1 71 71 ASP H H 1 8.21 0.02 . 1 . . . . 50 ASP H . 17926 1 228 . 1 1 71 71 ASP HA H 1 4.58 0.02 . 1 . . . . 50 ASP HA . 17926 1 229 . 1 1 71 71 ASP HB2 H 1 2.71 0.02 . 1 . . . . 50 ASP HB2 . 17926 1 230 . 1 1 71 71 ASP HB3 H 1 2.71 0.02 . 1 . . . . 50 ASP HB3 . 17926 1 231 . 1 1 71 71 ASP C C 13 176.48 0.15 . 1 . . . . 50 ASP C . 17926 1 232 . 1 1 71 71 ASP CA C 13 54.77 0.08 . 1 . . . . 50 ASP CA . 17926 1 233 . 1 1 71 71 ASP CB C 13 40.92 0.08 . 1 . . . . 50 ASP CB . 17926 1 234 . 1 1 71 71 ASP N N 15 120.56 0.13 . 1 . . . . 50 ASP N . 17926 1 235 . 1 1 72 72 LYS H H 1 8.16 0.02 . 1 . . . . 51 LYS H . 17926 1 236 . 1 1 72 72 LYS HA H 1 4.28 0.02 . 1 . . . . 51 LYS HA . 17926 1 237 . 1 1 72 72 LYS HB2 H 1 1.80 0.02 . 1 . . . . 51 LYS HB2 . 17926 1 238 . 1 1 72 72 LYS HB3 H 1 1.80 0.02 . 1 . . . . 51 LYS HB3 . 17926 1 239 . 1 1 72 72 LYS HG2 H 1 1.46 0.02 . 1 . . . . 51 LYS HG2 . 17926 1 240 . 1 1 72 72 LYS HG3 H 1 1.46 0.02 . 1 . . . . 51 LYS HG3 . 17926 1 241 . 1 1 72 72 LYS C C 13 176.64 0.15 . 1 . . . . 51 LYS C . 17926 1 242 . 1 1 72 72 LYS CA C 13 56.55 0.08 . 1 . . . . 51 LYS CA . 17926 1 243 . 1 1 72 72 LYS CB C 13 32.79 0.08 . 1 . . . . 51 LYS CB . 17926 1 244 . 1 1 72 72 LYS CG C 13 24.83 0.08 . 1 . . . . 51 LYS CG . 17926 1 245 . 1 1 72 72 LYS N N 15 121.55 0.13 . 1 . . . . 51 LYS N . 17926 1 246 . 1 1 73 73 LYS H H 1 8.28 0.02 . 1 . . . . 52 LYS H . 17926 1 247 . 1 1 73 73 LYS HA H 1 4.29 0.02 . 1 . . . . 52 LYS HA . 17926 1 248 . 1 1 73 73 LYS HB2 H 1 1.82 0.02 . 1 . . . . 52 LYS HB2 . 17926 1 249 . 1 1 73 73 LYS HB3 H 1 1.82 0.02 . 1 . . . . 52 LYS HB3 . 17926 1 250 . 1 1 73 73 LYS HG2 H 1 1.46 0.02 . 1 . . . . 52 LYS HG2 . 17926 1 251 . 1 1 73 73 LYS HG3 H 1 1.46 0.02 . 1 . . . . 52 LYS HG3 . 17926 1 252 . 1 1 73 73 LYS C C 13 176.80 0.15 . 1 . . . . 52 LYS C . 17926 1 253 . 1 1 73 73 LYS CA C 13 56.49 0.08 . 1 . . . . 52 LYS CA . 17926 1 254 . 1 1 73 73 LYS CB C 13 32.92 0.08 . 1 . . . . 52 LYS CB . 17926 1 255 . 1 1 73 73 LYS CG C 13 24.91 0.08 . 1 . . . . 52 LYS CG . 17926 1 256 . 1 1 73 73 LYS N N 15 122.06 0.13 . 1 . . . . 52 LYS N . 17926 1 257 . 1 1 74 74 LYS H H 1 8.38 0.02 . 1 . . . . 53 LYS H . 17926 1 258 . 1 1 74 74 LYS HA H 1 4.29 0.02 . 1 . . . . 53 LYS HA . 17926 1 259 . 1 1 74 74 LYS HB2 H 1 1.82 0.02 . 1 . . . . 53 LYS HB2 . 17926 1 260 . 1 1 74 74 LYS HB3 H 1 1.82 0.02 . 1 . . . . 53 LYS HB3 . 17926 1 261 . 1 1 74 74 LYS HG2 H 1 1.47 0.02 . 1 . . . . 53 LYS HG2 . 17926 1 262 . 1 1 74 74 LYS HG3 H 1 1.47 0.02 . 1 . . . . 53 LYS HG3 . 17926 1 263 . 1 1 74 74 LYS C C 13 176.65 0.15 . 1 . . . . 53 LYS C . 17926 1 264 . 1 1 74 74 LYS CB C 13 32.99 0.08 . 1 . . . . 53 LYS CB . 17926 1 265 . 1 1 74 74 LYS CG C 13 24.91 0.08 . 1 . . . . 53 LYS CG . 17926 1 266 . 1 1 74 74 LYS N N 15 122.69 0.13 . 1 . . . . 53 LYS N . 17926 1 267 . 1 1 75 75 ALA H H 1 8.50 0.02 . 1 . . . . 54 ALA H . 17926 1 268 . 1 1 75 75 ALA HA H 1 4.32 0.02 . 1 . . . . 54 ALA HA . 17926 1 269 . 1 1 75 75 ALA HB1 H 1 1.42 0.02 . 1 . . . . 54 ALA MB . 17926 1 270 . 1 1 75 75 ALA HB2 H 1 1.42 0.02 . 1 . . . . 54 ALA MB . 17926 1 271 . 1 1 75 75 ALA HB3 H 1 1.42 0.02 . 1 . . . . 54 ALA MB . 17926 1 272 . 1 1 75 75 ALA C C 13 177.56 0.15 . 1 . . . . 54 ALA C . 17926 1 273 . 1 1 75 75 ALA CA C 13 52.62 0.08 . 1 . . . . 54 ALA CA . 17926 1 274 . 1 1 75 75 ALA CB C 13 19.00 0.08 . 1 . . . . 54 ALA CB . 17926 1 275 . 1 1 75 75 ALA N N 15 125.58 0.13 . 1 . . . . 54 ALA N . 17926 1 276 . 1 1 76 76 ASP H H 1 8.32 0.02 . 1 . . . . 55 ASP H . 17926 1 277 . 1 1 76 76 ASP HA H 1 4.60 0.02 . 1 . . . . 55 ASP HA . 17926 1 278 . 1 1 76 76 ASP HB2 H 1 2.74 0.02 . 1 . . . . 55 ASP HB2 . 17926 1 279 . 1 1 76 76 ASP HB3 H 1 2.74 0.02 . 1 . . . . 55 ASP HB3 . 17926 1 280 . 1 1 76 76 ASP C C 13 176.95 0.15 . 1 . . . . 55 ASP C . 17926 1 281 . 1 1 76 76 ASP CA C 13 54.24 0.08 . 1 . . . . 55 ASP CA . 17926 1 282 . 1 1 76 76 ASP CB C 13 41.07 0.08 . 1 . . . . 55 ASP CB . 17926 1 283 . 1 1 76 76 ASP N N 15 119.45 0.13 . 1 . . . . 55 ASP N . 17926 1 284 . 1 1 77 77 GLY H H 1 8.40 0.02 . 1 . . . . 56 GLY H . 17926 1 285 . 1 1 77 77 GLY HA2 H 1 4.06 0.02 . 2 . . . . 56 GLY HA2 . 17926 1 286 . 1 1 77 77 GLY HA3 H 1 3.94 0.02 . 2 . . . . 56 GLY HA3 . 17926 1 287 . 1 1 77 77 GLY C C 13 174.21 0.15 . 1 . . . . 56 GLY C . 17926 1 288 . 1 1 77 77 GLY CA C 13 45.41 0.08 . 1 . . . . 56 GLY CA . 17926 1 289 . 1 1 77 77 GLY N N 15 109.36 0.13 . 1 . . . . 56 GLY N . 17926 1 290 . 1 1 78 78 SER H H 1 8.23 0.02 . 1 . . . A 57 SER H . 17926 1 291 . 1 1 78 78 SER HA H 1 4.44 0.02 . 1 . . . A 57 SER HA . 17926 1 292 . 1 1 78 78 SER HB2 H 1 3.87 0.02 . 1 . . . A 57 SER HB3 . 17926 1 293 . 1 1 78 78 SER HB3 H 1 3.87 0.02 . 1 . . . A 57 SER HB3 . 17926 1 294 . 1 1 78 78 SER C C 13 173.83 0.15 . 1 . . . A 57 SER C . 17926 1 295 . 1 1 78 78 SER CA C 13 58.50 0.08 . 1 . . . A 57 SER CA . 17926 1 296 . 1 1 78 78 SER CB C 13 64.05 0.08 . 1 . . . A 57 SER CB . 17926 1 297 . 1 1 78 78 SER N N 15 115.72 0.13 . 1 . . . A 57 SER N . 17926 1 298 . 1 1 79 79 ASP H H 1 8.60 0.02 . 1 . . . A 58 ASP H . 17926 1 299 . 1 1 79 79 ASP HA H 1 4.97 0.02 . 1 . . . A 58 ASP HA . 17926 1 300 . 1 1 79 79 ASP HB2 H 1 2.87 0.02 . 2 . . . A 58 ASP HB3 . 17926 1 301 . 1 1 79 79 ASP HB3 H 1 2.66 0.02 . 2 . . . A 58 ASP HB3 . 17926 1 302 . 1 1 79 79 ASP CA C 13 52.04 0.08 . 1 . . . A 58 ASP CA . 17926 1 303 . 1 1 79 79 ASP CB C 13 41.84 0.08 . 1 . . . A 58 ASP CB . 17926 1 304 . 1 1 79 79 ASP N N 15 123.58 0.13 . 1 . . . A 58 ASP N . 17926 1 305 . 1 1 80 80 PRO HA H 1 4.44 0.02 . 1 . . . A 59 PRO HA . 17926 1 306 . 1 1 80 80 PRO HB2 H 1 2.36 0.02 . 2 . . . A 59 PRO HB3 . 17926 1 307 . 1 1 80 80 PRO HB3 H 1 2.01 0.02 . 2 . . . A 59 PRO HB3 . 17926 1 308 . 1 1 80 80 PRO C C 13 178.09 0.15 . 1 . . . A 59 PRO C . 17926 1 309 . 1 1 80 80 PRO CA C 13 64.13 0.08 . 1 . . . A 59 PRO CA . 17926 1 310 . 1 1 80 80 PRO CB C 13 32.21 0.08 . 1 . . . A 59 PRO CB . 17926 1 311 . 1 1 80 80 PRO CG C 13 27.52 0.08 . 1 . . . A 59 PRO CG . 17926 1 312 . 1 1 81 81 LEU H H 1 8.43 0.02 . 1 . . . A 60 LEU H . 17926 1 313 . 1 1 81 81 LEU HA H 1 4.34 0.02 . 1 . . . A 60 LEU HA . 17926 1 314 . 1 1 81 81 LEU HB2 H 1 1.70 0.02 . 1 . . . A 60 LEU HB3 . 17926 1 315 . 1 1 81 81 LEU HB3 H 1 1.70 0.02 . 1 . . . A 60 LEU HB3 . 17926 1 316 . 1 1 81 81 LEU HD11 H 1 0.85 0.02 . 1 . . . A 60 LEU HD11 . 17926 1 317 . 1 1 81 81 LEU HD12 H 1 0.85 0.02 . 1 . . . A 60 LEU HD12 . 17926 1 318 . 1 1 81 81 LEU HD13 H 1 0.85 0.02 . 1 . . . A 60 LEU HD13 . 17926 1 319 . 1 1 81 81 LEU HD21 H 1 0.85 0.02 . 1 . . . A 60 LEU HD21 . 17926 1 320 . 1 1 81 81 LEU HD22 H 1 0.85 0.02 . 1 . . . A 60 LEU HD22 . 17926 1 321 . 1 1 81 81 LEU HD23 H 1 0.85 0.02 . 1 . . . A 60 LEU HD23 . 17926 1 322 . 1 1 81 81 LEU C C 13 177.75 0.15 . 1 . . . A 60 LEU C . 17926 1 323 . 1 1 81 81 LEU CA C 13 56.15 0.08 . 1 . . . A 60 LEU CA . 17926 1 324 . 1 1 81 81 LEU CB C 13 41.68 0.08 . 1 . . . A 60 LEU CB . 17926 1 325 . 1 1 81 81 LEU CG C 13 27.05 0.08 . 1 . . . A 60 LEU CG . 17926 1 326 . 1 1 81 81 LEU CD1 C 13 24.83 0.08 . 2 . . . A 60 LEU CD1 . 17926 1 327 . 1 1 81 81 LEU CD2 C 13 23.93 0.08 . 2 . . . A 60 LEU CD2 . 17926 1 328 . 1 1 81 81 LEU N N 15 120.90 0.13 . 1 . . . A 60 LEU N . 17926 1 329 . 1 1 82 82 GLU H H 1 7.96 0.02 . 1 . . . A 61 GLU H . 17926 1 330 . 1 1 82 82 GLU HA H 1 3.91 0.02 . 1 . . . A 61 GLU HA . 17926 1 331 . 1 1 82 82 GLU HB2 H 1 2.11 0.02 . 1 . . . A 61 GLU HB3 . 17926 1 332 . 1 1 82 82 GLU HB3 H 1 2.11 0.02 . 1 . . . A 61 GLU HB3 . 17926 1 333 . 1 1 82 82 GLU C C 13 178.63 0.15 . 1 . . . A 61 GLU C . 17926 1 334 . 1 1 82 82 GLU CA C 13 59.45 0.08 . 1 . . . A 61 GLU CA . 17926 1 335 . 1 1 82 82 GLU CB C 13 29.66 0.08 . 1 . . . A 61 GLU CB . 17926 1 336 . 1 1 82 82 GLU CG C 13 36.42 0.08 . 1 . . . A 61 GLU CG . 17926 1 337 . 1 1 82 82 GLU N N 15 120.39 0.13 . 1 . . . A 61 GLU N . 17926 1 338 . 1 1 83 83 GLU H H 1 8.15 0.02 . 1 . . . A 62 GLU H . 17926 1 339 . 1 1 83 83 GLU HA H 1 4.12 0.02 . 1 . . . A 62 GLU HA . 17926 1 340 . 1 1 83 83 GLU HB2 H 1 2.06 0.02 . 1 . . . A 62 GLU HB3 . 17926 1 341 . 1 1 83 83 GLU HB3 H 1 2.06 0.02 . 1 . . . A 62 GLU HB3 . 17926 1 342 . 1 1 83 83 GLU C C 13 178.32 0.15 . 1 . . . A 62 GLU C . 17926 1 343 . 1 1 83 83 GLU CA C 13 56.65 0.08 . 1 . . . A 62 GLU CA . 17926 1 344 . 1 1 83 83 GLU CB C 13 29.58 0.08 . 1 . . . A 62 GLU CB . 17926 1 345 . 1 1 83 83 GLU CG C 13 36.35 0.08 . 1 . . . A 62 GLU CG . 17926 1 346 . 1 1 83 83 GLU N N 15 118.10 0.13 . 1 . . . A 62 GLU N . 17926 1 347 . 1 1 84 84 TYR H H 1 8.08 0.02 . 1 . . . A 63 TYR H . 17926 1 348 . 1 1 84 84 TYR HA H 1 4.29 0.02 . 1 . . . A 63 TYR HA . 17926 1 349 . 1 1 84 84 TYR HB2 H 1 3.21 0.02 . 2 . . . A 63 TYR HB3 . 17926 1 350 . 1 1 84 84 TYR HB3 H 1 3.02 0.02 . 2 . . . A 63 TYR HB3 . 17926 1 351 . 1 1 84 84 TYR HD1 H 1 7.06 0.02 . 3 . . . A 63 TYR HD1 . 17926 1 352 . 1 1 84 84 TYR HD2 H 1 7.06 0.02 . 3 . . . A 63 TYR HD2 . 17926 1 353 . 1 1 84 84 TYR HE1 H 1 6.88 0.02 . 3 . . . A 63 TYR HE1 . 17926 1 354 . 1 1 84 84 TYR HE2 H 1 6.88 0.02 . 3 . . . A 63 TYR HE2 . 17926 1 355 . 1 1 84 84 TYR C C 13 178.78 0.15 . 1 . . . A 63 TYR C . 17926 1 356 . 1 1 84 84 TYR CA C 13 61.51 0.08 . 1 . . . A 63 TYR CA . 17926 1 357 . 1 1 84 84 TYR CB C 13 38.59 0.08 . 1 . . . A 63 TYR CB . 17926 1 358 . 1 1 84 84 TYR N N 15 120.94 0.13 . 1 . . . A 63 TYR N . 17926 1 359 . 1 1 85 85 CYS H H 1 8.81 0.02 . 1 . . . A 64 CYS H . 17926 1 360 . 1 1 85 85 CYS HA H 1 4.54 0.02 . 1 . . . A 64 CYS HA . 17926 1 361 . 1 1 85 85 CYS HB2 H 1 3.07 0.02 . 2 . . . A 64 CYS HB3 . 17926 1 362 . 1 1 85 85 CYS HB3 H 1 2.81 0.02 . 2 . . . A 64 CYS HB3 . 17926 1 363 . 1 1 85 85 CYS C C 13 176.76 0.15 . 1 . . . A 64 CYS C . 17926 1 364 . 1 1 85 85 CYS CA C 13 55.23 0.08 . 1 . . . A 64 CYS CA . 17926 1 365 . 1 1 85 85 CYS CB C 13 36.57 0.08 . 1 . . . A 64 CYS CB . 17926 1 366 . 1 1 85 85 CYS N N 15 116.40 0.13 . 1 . . . A 64 CYS N . 17926 1 367 . 1 1 86 86 LYS H H 1 7.70 0.02 . 1 . . . A 65 LYS H . 17926 1 368 . 1 1 86 86 LYS HA H 1 4.07 0.02 . 1 . . . A 65 LYS HA . 17926 1 369 . 1 1 86 86 LYS HB2 H 1 1.90 0.02 . 1 . . . A 65 LYS HB3 . 17926 1 370 . 1 1 86 86 LYS HB3 H 1 1.90 0.02 . 1 . . . A 65 LYS HB3 . 17926 1 371 . 1 1 86 86 LYS HG2 H 1 1.44 0.02 . 1 . . . A 65 LYS HG3 . 17926 1 372 . 1 1 86 86 LYS HG3 H 1 1.44 0.02 . 1 . . . A 65 LYS HG3 . 17926 1 373 . 1 1 86 86 LYS HD2 H 1 1.62 0.02 . 1 . . . A 65 LYS HD3 . 17926 1 374 . 1 1 86 86 LYS HD3 H 1 1.62 0.02 . 1 . . . A 65 LYS HD3 . 17926 1 375 . 1 1 86 86 LYS C C 13 177.87 0.15 . 1 . . . A 65 LYS C . 17926 1 376 . 1 1 86 86 LYS CA C 13 59.05 0.08 . 1 . . . A 65 LYS CA . 17926 1 377 . 1 1 86 86 LYS CB C 13 32.00 0.08 . 1 . . . A 65 LYS CB . 17926 1 378 . 1 1 86 86 LYS CG C 13 24.96 0.08 . 1 . . . A 65 LYS CG . 17926 1 379 . 1 1 86 86 LYS N N 15 121.42 0.13 . 1 . . . A 65 LYS N . 17926 1 380 . 1 1 87 87 ASP H H 1 7.18 0.02 . 1 . . . A 66 ASP H . 17926 1 381 . 1 1 87 87 ASP HA H 1 4.68 0.02 . 1 . . . A 66 ASP HA . 17926 1 382 . 1 1 87 87 ASP HB2 H 1 2.67 0.02 . 2 . . . A 66 ASP HB3 . 17926 1 383 . 1 1 87 87 ASP HB3 H 1 2.45 0.02 . 2 . . . A 66 ASP HB3 . 17926 1 384 . 1 1 87 87 ASP C C 13 175.74 0.15 . 1 . . . A 66 ASP C . 17926 1 385 . 1 1 87 87 ASP CA C 13 54.99 0.08 . 1 . . . A 66 ASP CA . 17926 1 386 . 1 1 87 87 ASP CB C 13 41.97 0.08 . 1 . . . A 66 ASP CB . 17926 1 387 . 1 1 87 87 ASP N N 15 116.02 0.13 . 1 . . . A 66 ASP N . 17926 1 388 . 1 1 88 88 ASN H H 1 7.51 0.02 . 1 . . . A 67 ASN H . 17926 1 389 . 1 1 88 88 ASN HA H 1 5.12 0.02 . 1 . . . A 67 ASN HA . 17926 1 390 . 1 1 88 88 ASN HB2 H 1 2.40 0.02 . 2 . . . A 67 ASN HB3 . 17926 1 391 . 1 1 88 88 ASN HB3 H 1 2.03 0.02 . 2 . . . A 67 ASN HB3 . 17926 1 392 . 1 1 88 88 ASN HD21 H 1 6.52 0.02 . 2 . . . A 67 ASN HD21 . 17926 1 393 . 1 1 88 88 ASN HD22 H 1 7.03 0.02 . 2 . . . A 67 ASN HD22 . 17926 1 394 . 1 1 88 88 ASN CA C 13 51.60 0.08 . 1 . . . A 67 ASN CA . 17926 1 395 . 1 1 88 88 ASN CB C 13 39.85 0.08 . 1 . . . A 67 ASN CB . 17926 1 396 . 1 1 88 88 ASN CG C 13 178.17 0.15 . 1 . . . A 67 ASN CG . 17926 1 397 . 1 1 88 88 ASN N N 15 117.17 0.13 . 1 . . . A 67 ASN N . 17926 1 398 . 1 1 88 88 ASN ND2 N 15 118.09 0.13 . 1 . . . A 67 ASN ND2 . 17926 1 399 . 1 1 89 89 PRO HA H 1 4.40 0.02 . 1 . . . A 68 PRO HA . 17926 1 400 . 1 1 89 89 PRO HB2 H 1 2.35 0.02 . 2 . . . A 68 PRO HB3 . 17926 1 401 . 1 1 89 89 PRO HB3 H 1 2.01 0.02 . 2 . . . A 68 PRO HB3 . 17926 1 402 . 1 1 89 89 PRO HG2 H 1 2.03 0.02 . 2 . . . A 68 PRO HG3 . 17926 1 403 . 1 1 89 89 PRO HG3 H 1 1.92 0.02 . 2 . . . A 68 PRO HG3 . 17926 1 404 . 1 1 89 89 PRO HD2 H 1 3.57 0.02 . 2 . . . A 68 PRO HD3 . 17926 1 405 . 1 1 89 89 PRO HD3 H 1 3.36 0.02 . 2 . . . A 68 PRO HD3 . 17926 1 406 . 1 1 89 89 PRO C C 13 177.71 0.15 . 1 . . . A 68 PRO C . 17926 1 407 . 1 1 89 89 PRO CA C 13 65.24 0.08 . 1 . . . A 68 PRO CA . 17926 1 408 . 1 1 89 89 PRO CB C 13 32.23 0.08 . 1 . . . A 68 PRO CB . 17926 1 409 . 1 1 89 89 PRO CG C 13 27.50 0.08 . 1 . . . A 68 PRO CG . 17926 1 410 . 1 1 89 89 PRO CD C 13 50.35 0.08 . 1 . . . A 68 PRO CD . 17926 1 411 . 1 1 90 90 GLU H H 1 8.74 0.02 . 1 . . . A 69 GLU H . 17926 1 412 . 1 1 90 90 GLU HA H 1 4.39 0.02 . 1 . . . A 69 GLU HA . 17926 1 413 . 1 1 90 90 GLU HB2 H 1 2.22 0.02 . 2 . . . A 69 GLU HB3 . 17926 1 414 . 1 1 90 90 GLU HB3 H 1 1.97 0.02 . 2 . . . A 69 GLU HB3 . 17926 1 415 . 1 1 90 90 GLU HG2 H 1 2.29 0.02 . 1 . . . A 69 GLU HG3 . 17926 1 416 . 1 1 90 90 GLU HG3 H 1 2.29 0.02 . 1 . . . A 69 GLU HG3 . 17926 1 417 . 1 1 90 90 GLU C C 13 177.11 0.15 . 1 . . . A 69 GLU C . 17926 1 418 . 1 1 90 90 GLU CA C 13 56.13 0.08 . 1 . . . A 69 GLU CA . 17926 1 419 . 1 1 90 90 GLU CB C 13 28.85 0.08 . 1 . . . A 69 GLU CB . 17926 1 420 . 1 1 90 90 GLU CG C 13 36.48 0.08 . 1 . . . A 69 GLU CG . 17926 1 421 . 1 1 90 90 GLU N N 15 117.09 0.13 . 1 . . . A 69 GLU N . 17926 1 422 . 1 1 91 91 THR H H 1 7.35 0.02 . 1 . . . A 70 THR H . 17926 1 423 . 1 1 91 91 THR HA H 1 4.53 0.02 . 1 . . . A 70 THR HA . 17926 1 424 . 1 1 91 91 THR HB H 1 4.34 0.02 . 1 . . . A 70 THR HB . 17926 1 425 . 1 1 91 91 THR HG21 H 1 1.37 0.02 . 1 . . . A 70 THR HG21 . 17926 1 426 . 1 1 91 91 THR HG22 H 1 1.37 0.02 . 1 . . . A 70 THR HG22 . 17926 1 427 . 1 1 91 91 THR HG23 H 1 1.37 0.02 . 1 . . . A 70 THR HG23 . 17926 1 428 . 1 1 91 91 THR C C 13 176.26 0.15 . 1 . . . A 70 THR C . 17926 1 429 . 1 1 91 91 THR CA C 13 61.40 0.08 . 1 . . . A 70 THR CA . 17926 1 430 . 1 1 91 91 THR CB C 13 70.90 0.08 . 1 . . . A 70 THR CB . 17926 1 431 . 1 1 91 91 THR CG2 C 13 22.94 0.08 . 1 . . . A 70 THR CG2 . 17926 1 432 . 1 1 91 91 THR N N 15 111.55 0.13 . 1 . . . A 70 THR N . 17926 1 433 . 1 1 92 92 ASN H H 1 9.14 0.02 . 1 . . . A 71 ASN H . 17926 1 434 . 1 1 92 92 ASN HA H 1 4.38 0.02 . 1 . . . A 71 ASN HA . 17926 1 435 . 1 1 92 92 ASN HB2 H 1 2.86 0.02 . 1 . . . A 71 ASN HB3 . 17926 1 436 . 1 1 92 92 ASN HB3 H 1 2.86 0.02 . 1 . . . A 71 ASN HB3 . 17926 1 437 . 1 1 92 92 ASN HD21 H 1 7.82 0.02 . 1 . . . A 71 ASN HD21 . 17926 1 438 . 1 1 92 92 ASN HD22 H 1 7.05 0.02 . 1 . . . A 71 ASN HD22 . 17926 1 439 . 1 1 92 92 ASN C C 13 177.72 0.15 . 1 . . . A 71 ASN C . 17926 1 440 . 1 1 92 92 ASN CA C 13 56.76 0.08 . 1 . . . A 71 ASN CA . 17926 1 441 . 1 1 92 92 ASN CB C 13 38.33 0.08 . 1 . . . A 71 ASN CB . 17926 1 442 . 1 1 92 92 ASN CG C 13 176.24 0.15 . 1 . . . A 71 ASN CG . 17926 1 443 . 1 1 92 92 ASN N N 15 122.70 0.13 . 1 . . . A 71 ASN N . 17926 1 444 . 1 1 92 92 ASN ND2 N 15 113.35 0.13 . 1 . . . A 71 ASN ND2 . 17926 1 445 . 1 1 93 93 GLU H H 1 9.80 0.02 . 1 . . . A 72 GLU H . 17926 1 446 . 1 1 93 93 GLU HA H 1 4.23 0.02 . 1 . . . A 72 GLU HA . 17926 1 447 . 1 1 93 93 GLU HB2 H 1 2.12 0.02 . 1 . . . A 72 GLU HB3 . 17926 1 448 . 1 1 93 93 GLU HB3 H 1 2.12 0.02 . 1 . . . A 72 GLU HB3 . 17926 1 449 . 1 1 93 93 GLU C C 13 176.81 0.15 . 1 . . . A 72 GLU C . 17926 1 450 . 1 1 93 93 GLU CA C 13 58.66 0.08 . 1 . . . A 72 GLU CA . 17926 1 451 . 1 1 93 93 GLU CB C 13 28.82 0.08 . 1 . . . A 72 GLU CB . 17926 1 452 . 1 1 93 93 GLU CG C 13 36.72 0.08 . 1 . . . A 72 GLU CG . 17926 1 453 . 1 1 93 93 GLU N N 15 118.08 0.13 . 1 . . . A 72 GLU N . 17926 1 454 . 1 1 94 94 CYS H H 1 7.69 0.02 . 1 . . . A 73 CYS H . 17926 1 455 . 1 1 94 94 CYS HA H 1 4.84 0.02 . 1 . . . A 73 CYS HA . 17926 1 456 . 1 1 94 94 CYS HB2 H 1 3.17 0.02 . 2 . . . A 73 CYS HB3 . 17926 1 457 . 1 1 94 94 CYS HB3 H 1 2.88 0.02 . 2 . . . A 73 CYS HB3 . 17926 1 458 . 1 1 94 94 CYS C C 13 175.28 0.15 . 1 . . . A 73 CYS C . 17926 1 459 . 1 1 94 94 CYS CA C 13 55.37 0.08 . 1 . . . A 73 CYS CA . 17926 1 460 . 1 1 94 94 CYS CB C 13 39.61 0.08 . 1 . . . A 73 CYS CB . 17926 1 461 . 1 1 94 94 CYS N N 15 117.02 0.13 . 1 . . . A 73 CYS N . 17926 1 462 . 1 1 95 95 ARG H H 1 7.79 0.02 . 1 . . . A 74 ARG H . 17926 1 463 . 1 1 95 95 ARG HA H 1 4.40 0.02 . 1 . . . A 74 ARG HA . 17926 1 464 . 1 1 95 95 ARG HB2 H 1 1.84 0.02 . 1 . . . A 74 ARG HB3 . 17926 1 465 . 1 1 95 95 ARG HB3 H 1 1.84 0.02 . 1 . . . A 74 ARG HB3 . 17926 1 466 . 1 1 95 95 ARG HG2 H 1 1.68 0.02 . 1 . . . A 74 ARG HG3 . 17926 1 467 . 1 1 95 95 ARG HG3 H 1 1.68 0.02 . 1 . . . A 74 ARG HG3 . 17926 1 468 . 1 1 95 95 ARG HD2 H 1 3.23 0.02 . 5 . . . A 74 ARG HD3 . 17926 1 469 . 1 1 95 95 ARG HD3 H 1 3.23 0.02 . 5 . . . A 74 ARG HD3 . 17926 1 470 . 1 1 95 95 ARG HE H 1 7.19 0.02 . 5 . . . A 74 ARG HE . 17926 1 471 . 1 1 95 95 ARG C C 13 176.50 0.15 . 1 . . . A 74 ARG C . 17926 1 472 . 1 1 95 95 ARG CA C 13 57.12 0.08 . 1 . . . A 74 ARG CA . 17926 1 473 . 1 1 95 95 ARG CB C 13 30.76 0.08 . 1 . . . A 74 ARG CB . 17926 1 474 . 1 1 95 95 ARG CG C 13 27.03 0.08 . 1 . . . A 74 ARG CG . 17926 1 475 . 1 1 95 95 ARG N N 15 121.93 0.13 . 1 . . . A 74 ARG N . 17926 1 476 . 1 1 95 95 ARG NE N 15 84.52 0.13 . 1 . . . A 74 ARG NE . 17926 1 477 . 1 1 96 96 THR H H 1 8.10 0.02 . 1 . . . A 75 THR H . 17926 1 478 . 1 1 96 96 THR HA H 1 4.34 0.02 . 1 . . . A 75 THR HA . 17926 1 479 . 1 1 96 96 THR HB H 1 4.20 0.02 . 1 . . . A 75 THR HB . 17926 1 480 . 1 1 96 96 THR HG21 H 1 1.15 0.02 . 1 . . . A 75 THR HG21 . 17926 1 481 . 1 1 96 96 THR HG22 H 1 1.15 0.02 . 1 . . . A 75 THR HG22 . 17926 1 482 . 1 1 96 96 THR HG23 H 1 1.15 0.02 . 1 . . . A 75 THR HG23 . 17926 1 483 . 1 1 96 96 THR C C 13 174.10 0.15 . 1 . . . A 75 THR C . 17926 1 484 . 1 1 96 96 THR CA C 13 61.72 0.08 . 1 . . . A 75 THR CA . 17926 1 485 . 1 1 96 96 THR CB C 13 69.70 0.08 . 1 . . . A 75 THR CB . 17926 1 486 . 1 1 96 96 THR CG2 C 13 21.48 0.08 . 1 . . . A 75 THR CG2 . 17926 1 487 . 1 1 96 96 THR N N 15 113.20 0.13 . 1 . . . A 75 THR N . 17926 1 488 . 1 1 97 97 TYR H H 1 8.06 0.02 . 1 . . . A 76 TYR H . 17926 1 489 . 1 1 97 97 TYR HA H 1 4.59 0.02 . 1 . . . A 76 TYR HA . 17926 1 490 . 1 1 97 97 TYR HB2 H 1 3.16 0.02 . 2 . . . A 76 TYR HB3 . 17926 1 491 . 1 1 97 97 TYR HB3 H 1 2.95 0.02 . 2 . . . A 76 TYR HB3 . 17926 1 492 . 1 1 97 97 TYR HD1 H 1 7.14 0.02 . 3 . . . A 76 TYR HD1 . 17926 1 493 . 1 1 97 97 TYR HD2 H 1 7.14 0.02 . 3 . . . A 76 TYR HD2 . 17926 1 494 . 1 1 97 97 TYR HE1 H 1 6.81 0.02 . 3 . . . A 76 TYR HE1 . 17926 1 495 . 1 1 97 97 TYR HE2 H 1 6.81 0.02 . 3 . . . A 76 TYR HE2 . 17926 1 496 . 1 1 97 97 TYR C C 13 175.28 0.15 . 1 . . . A 76 TYR C . 17926 1 497 . 1 1 97 97 TYR CA C 13 57.92 0.08 . 1 . . . A 76 TYR CA . 17926 1 498 . 1 1 97 97 TYR CB C 13 39.08 0.08 . 1 . . . A 76 TYR CB . 17926 1 499 . 1 1 97 97 TYR N N 15 121.92 0.13 . 1 . . . A 76 TYR N . 17926 1 500 . 1 1 98 98 ASP H H 1 8.31 0.02 . 1 . . . A 77 ASP H . 17926 1 501 . 1 1 98 98 ASP HA H 1 4.63 0.02 . 1 . . . A 77 ASP HA . 17926 1 502 . 1 1 98 98 ASP HB2 H 1 2.74 0.02 . 2 . . . A 77 ASP HB3 . 17926 1 503 . 1 1 98 98 ASP HB3 H 1 2.55 0.02 . 2 . . . A 77 ASP HB3 . 17926 1 504 . 1 1 98 98 ASP C C 13 174.82 0.15 . 1 . . . A 77 ASP C . 17926 1 505 . 1 1 98 98 ASP CA C 13 54.30 0.08 . 1 . . . A 77 ASP CA . 17926 1 506 . 1 1 98 98 ASP CB C 13 41.20 0.08 . 1 . . . A 77 ASP CB . 17926 1 507 . 1 1 98 98 ASP N N 15 122.13 0.13 . 1 . . . A 77 ASP N . 17926 1 508 . 1 1 99 99 ASN H H 1 7.90 0.02 . 1 . . . A 78 ASN H . 17926 1 509 . 1 1 99 99 ASN HA H 1 4.45 0.02 . 1 . . . A 78 ASN HA . 17926 1 510 . 1 1 99 99 ASN HB2 H 1 2.74 0.02 . 2 . . . A 78 ASN HB3 . 17926 1 511 . 1 1 99 99 ASN HB3 H 1 2.66 0.02 . 2 . . . A 78 ASN HB3 . 17926 1 512 . 1 1 99 99 ASN HD21 H 1 6.83 0.02 . 1 . . . A 78 ASN HD21 . 17926 1 513 . 1 1 99 99 ASN HD22 H 1 7.50 0.02 . 1 . . . A 78 ASN HD22 . 17926 1 514 . 1 1 99 99 ASN CA C 13 54.78 0.08 . 1 . . . A 78 ASN CA . 17926 1 515 . 1 1 99 99 ASN CB C 13 40.45 0.08 . 1 . . . A 78 ASN CB . 17926 1 516 . 1 1 99 99 ASN CG C 13 178.23 0.15 . 1 . . . A 78 ASN CG . 17926 1 517 . 1 1 99 99 ASN N N 15 123.99 0.13 . 1 . . . A 78 ASN N . 17926 1 518 . 1 1 99 99 ASN ND2 N 15 112.68 0.13 . 1 . . . A 78 ASN ND2 . 17926 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 218 17926 1 1 219 17926 1 1 468 17926 1 1 469 17926 1 2 220 17926 1 2 470 17926 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 17926 _Heteronucl_NOE_list.ID 1 _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 2.00E+07 _Heteronucl_NOE_list.NOE_ref_description 'I do not understand what NOE ref val refer to, then I put the value given as an example' _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 17 'HETERONUCLEAR NOE 15N' . . . 17926 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 79 79 ASP N N 15 . 1 1 79 79 ASP H H 1 0.431 0.003 . . . 58 ASP N . 58 ASP H 17926 1 2 . 1 1 81 81 LEU N N 15 . 1 1 81 81 LEU H H 1 0.670 0.002 . . . 60 LEU N . 60 LEU H 17926 1 3 . 1 1 82 82 GLU N N 15 . 1 1 82 82 GLU H H 1 0.661 0.002 . . . 61 GLU N . 61 GLU H 17926 1 4 . 1 1 83 83 GLU N N 15 . 1 1 83 83 GLU H H 1 0.929 0.004 . . . 62 GLU N . 62 GLU H 17926 1 5 . 1 1 84 84 TYR N N 15 . 1 1 84 84 TYR H H 1 0.821 0.004 . . . 63 TYR N . 63 TYR H 17926 1 6 . 1 1 85 85 CYS N N 15 . 1 1 85 85 CYS H H 1 0.705 0.002 . . . 64 CYS N . 64 CYS H 17926 1 7 . 1 1 86 86 LYS N N 15 . 1 1 86 86 LYS H H 1 0.744 0.002 . . . 65 LYS N . 65 LYS H 17926 1 8 . 1 1 87 87 ASP N N 15 . 1 1 87 87 ASP H H 1 0.594 0.004 . . . 66 ASP N . 66 ASP H 17926 1 9 . 1 1 88 88 ASN N N 15 . 1 1 88 88 ASN H H 1 0.603 0.002 . . . 67 ASN N . 67 ASN H 17926 1 10 . 1 1 90 90 GLU N N 15 . 1 1 90 90 GLU H H 1 0.633 0.002 . . . 69 GLU N . 69 GLU H 17926 1 11 . 1 1 91 91 THR N N 15 . 1 1 91 91 THR H H 1 0.585 0.002 . . . 70 THR N . 70 THR H 17926 1 12 . 1 1 92 92 ASN N N 15 . 1 1 92 92 ASN H H 1 0.737 0.006 . . . 71 ASN N . 71 ASN H 17926 1 13 . 1 1 93 93 GLU N N 15 . 1 1 93 93 GLU H H 1 0.739 0.005 . . . 72 GLU N . 72 GLU H 17926 1 14 . 1 1 94 94 CYS N N 15 . 1 1 94 94 CYS H H 1 0.675 0.003 . . . 73 CYS N . 73 CYS H 17926 1 15 . 1 1 95 95 ARG N N 15 . 1 1 95 95 ARG H H 1 0.494 0.002 . . . 74 ARG N . 74 ARG H 17926 1 16 . 1 1 96 96 THR N N 15 . 1 1 96 96 THR H H 1 0.437 0.002 . . . 75 THR N . 75 THR H 17926 1 17 . 1 1 97 97 TYR N N 15 . 1 1 97 97 TYR H H 1 0.304 0.002 . . . 76 TYR N . 76 TYR H 17926 1 18 . 1 1 98 98 ASP N N 15 . 1 1 98 98 ASP H H 1 0.086 0.001 . . . 77 ASP N . 77 ASP H 17926 1 19 . 1 1 99 99 ASN N N 15 . 1 1 99 99 ASN H H 1 -0.072 0.001 . . . 78 ASN N . 78 ASN H 17926 1 stop_ save_