data_50001 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50001 _Entry.Title ; Solution structure of protein ARR_CleD in complex with c-di-GMP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-08-16 _Entry.Accession_date 2019-08-16 _Entry.Last_release_date 2019-08-21 _Entry.Original_release_date 2019-08-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 'ARR_CleD is the arginine rich region of CleD from Caulobacter crescentus' _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 Judith Habazettl . . . 0000-0002-7976-768X 50001 2 Stephan Grzesiek . . . 0000-0003-1998-4225 50001 3 Chee-Seng Hee . . . 0000-0002-7697-312X 50001 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Basel, Biozentrum' . 50001 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50001 heteronucl_NOEs 1 50001 heteronucl_T1_relaxation 1 50001 heteronucl_T2_relaxation 2 50001 order_parameters 1 50001 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 125 50001 '15N chemical shifts' 40 50001 '1H chemical shifts' 267 50001 'T1 relaxation values' 30 50001 'T2 relaxation values' 60 50001 'heteronuclear NOE values' 30 50001 'order parameters' 30 50001 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-09-21 . original BMRB . 50001 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27990 'apo ARR_CleD' 50001 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50001 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32611811 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Intercepting second-messenger signaling by rationally designed peptides sequestering c-di-GMP ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 117 _Citation.Journal_issue 29 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 17211 _Citation.Page_last 17220 _Citation.Year 2020 _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 Chee-Seng Hee C. S. . . 50001 1 2 Judith Habazettl J. . . . 50001 1 3 Christoph Schmutz C. . . . 50001 1 4 Tilman Schirmer T. . . . 50001 1 5 Urs Jenal U. . . . 50001 1 6 Stephan Grzesiek S. . . . 50001 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CleD 50001 1 NMR 50001 1 'bacterial second messenger' 50001 1 biofilm 50001 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50001 _Assembly.ID 1 _Assembly.Name 'ci-di-GMP in complex with ARR_CleD' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 4164.66 _Assembly.Enzyme_commission_number . _Assembly.Details 'The second messenger c-di-GMP is bound as a intercalated dimer to ARR_CleD.' _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 ARR_CleD 1 $entity_1 . . yes native yes yes . . . 50001 1 2 'c-di-GMP, 1' 2 $entity_C2E . . yes native yes yes . . . 50001 1 3 'c-di-GMP, 2' 2 $entity_C2E . . yes native yes yes . . . 50001 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50001 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SKPREWVEAVAYVGPDRRRF NSADYKGPRKRKADAS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'This is the arginine rich region of CleD and binds ci-di-GMP.' _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 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment ARR_CleD _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_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 yes UniProtKB A0A0H3CCM2 . 'Two component receiver protein' . . . . . . . . . . . . . . 50001 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 1 139 SER . 50001 1 2 140 LYS . 50001 1 3 141 PRO . 50001 1 4 142 ARG . 50001 1 5 143 GLU . 50001 1 6 144 TRP . 50001 1 7 145 VAL . 50001 1 8 146 GLU . 50001 1 9 147 ALA . 50001 1 10 148 VAL . 50001 1 11 149 ALA . 50001 1 12 150 TYR . 50001 1 13 151 VAL . 50001 1 14 152 GLY . 50001 1 15 153 PRO . 50001 1 16 154 ASP . 50001 1 17 155 ARG . 50001 1 18 156 ARG . 50001 1 19 157 ARG . 50001 1 20 158 PHE . 50001 1 21 159 ASN . 50001 1 22 160 SER . 50001 1 23 161 ALA . 50001 1 24 162 ASP . 50001 1 25 163 TYR . 50001 1 26 164 LYS . 50001 1 27 165 GLY . 50001 1 28 166 PRO . 50001 1 29 167 ARG . 50001 1 30 168 LYS . 50001 1 31 169 ARG . 50001 1 32 170 LYS . 50001 1 33 171 ALA . 50001 1 34 172 ASP . 50001 1 35 173 ALA . 50001 1 36 174 SER . 50001 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 . SER 1 1 50001 1 . LYS 2 2 50001 1 . PRO 3 3 50001 1 . ARG 4 4 50001 1 . GLU 5 5 50001 1 . TRP 6 6 50001 1 . VAL 7 7 50001 1 . GLU 8 8 50001 1 . ALA 9 9 50001 1 . VAL 10 10 50001 1 . ALA 11 11 50001 1 . TYR 12 12 50001 1 . VAL 13 13 50001 1 . GLY 14 14 50001 1 . PRO 15 15 50001 1 . ASP 16 16 50001 1 . ARG 17 17 50001 1 . ARG 18 18 50001 1 . ARG 19 19 50001 1 . PHE 20 20 50001 1 . ASN 21 21 50001 1 . SER 22 22 50001 1 . ALA 23 23 50001 1 . ASP 24 24 50001 1 . TYR 25 25 50001 1 . LYS 26 26 50001 1 . GLY 27 27 50001 1 . PRO 28 28 50001 1 . ARG 29 29 50001 1 . LYS 30 30 50001 1 . ARG 31 31 50001 1 . LYS 32 32 50001 1 . ALA 33 33 50001 1 . ASP 34 34 50001 1 . ALA 35 35 50001 1 . SER 36 36 50001 1 stop_ save_ save_entity_C2E _Entity.Sf_category entity _Entity.Sf_framecode entity_C2E _Entity.Entry_ID 50001 _Entity.ID 2 _Entity.BMRB_code C2E _Entity.Name entity_C2E _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID C2E _Entity.Nonpolymer_comp_label $chem_comp_C2E _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 690.411 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ; 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one) ; BMRB 50001 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ; 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one) ; BMRB 50001 2 C2E 'Three letter code' 50001 2 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 1 C2E $chem_comp_C2E 50001 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 50001 _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 . 565050 organism . 'Caulobacter crescentus' 'Caulobacter crescentus' . . Bacteria . Caulobacter crescentus . . . . . . . . . . . . . 50001 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 50001 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . plasmid . . pET28a . . pET28a-H6-SUMO-ARR_CleD 50001 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_C2E _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_C2E _Chem_comp.Entry_ID 50001 _Chem_comp.ID C2E _Chem_comp.Provenance PDB _Chem_comp.Name ; 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one) ; _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code C2E _Chem_comp.PDB_code C2E _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code C2E _Chem_comp.Number_atoms_all 70 _Chem_comp.Number_atoms_nh 46 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 'c-di-GMP, Cyclic diguanosine monophosphate' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C20 H24 N10 O14 P2' _Chem_comp.Formula_weight 690.411 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2RDE _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 ; InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 ; InChI InChI 1.03 50001 C2E NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3O)n6cnc7C(=O)NC(=Nc67)N SMILES_CANONICAL CACTVS 3.352 50001 C2E NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3O)n6cnc7C(=O)NC(=Nc67)N SMILES CACTVS 3.352 50001 C2E O=C7NC(=Nc1c7ncn1C6OC5COP(=O)(OC4C(OC(n2c3N=C(N)NC(=O)c3nc2)C4O)COP(=O)(O)OC5C6O)O)N SMILES ACDLabs 11.02 50001 C2E PKFDLKSEZWEFGL-MHARETSRSA-N InChIKey InChI 1.03 50001 C2E c1nc2c(n1C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC(C5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.0 50001 C2E ; c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O[C@@H]5[C@@H](CO[P@@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2=O)N ; SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 50001 C2E 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 ; 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one) ; 'SYSTEMATIC NAME' ACDLabs 11.02 50001 C2E 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 P1 P1 P1 P1 . P . . N 0 . . . 1 no no . . . . 2.904 . -21.000 . -7.328 . 0.818 2.310 0.549 1 . 50001 C2E O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 2.614 . -20.463 . -5.950 . 1.042 2.707 -0.994 2 . 50001 C2E O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 2.870 . -22.498 . -7.405 . 0.594 3.536 1.347 3 . 50001 C2E O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 1.861 . -20.471 . -8.398 . -0.465 1.347 0.674 4 . 50001 C2E C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 1.971 . -20.901 . -9.750 . -1.805 1.794 0.465 5 . 50001 C2E C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 0.899 . -20.225 . -10.577 . -2.785 0.799 1.090 6 . 50001 C2E O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . -0.389 . -20.452 . -9.994 . -4.110 1.332 1.035 7 . 50001 C2E C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 1.063 . -18.717 . -10.636 . -2.778 -0.516 0.295 8 . 50001 C2E O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 2.000 . -18.334 . -11.654 . -2.127 -1.548 1.040 9 . 50001 C2E C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . -0.350 . -18.292 . -10.868 . -4.264 -0.862 0.085 10 . 50001 C2E O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . -0.626 . -18.346 . -12.271 . -4.576 -2.109 0.709 11 . 50001 C2E C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . -1.212 . -19.291 . -10.119 . -5.039 0.281 0.760 12 . 50001 C2E N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . -1.507 . -18.784 . -8.781 . -6.089 0.768 -0.139 13 . 50001 C2E C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -1.074 . -19.304 . -7.629 . -5.990 1.824 -0.998 14 . 50001 C2E N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . -1.523 . -18.591 . -6.578 . -7.110 1.975 -1.641 15 . 50001 C2E C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -2.263 . -17.593 . -7.067 . -7.992 1.029 -1.236 16 . 50001 C2E C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -3.030 . -16.469 . -6.501 . -9.327 0.715 -1.580 17 . 50001 C2E O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -3.091 . -16.295 . -5.263 . -9.927 1.369 -2.416 18 . 50001 C2E N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -3.665 . -15.645 . -7.344 . -9.922 -0.328 -0.959 19 . 50001 C2E C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -3.615 . -15.816 . -8.681 . -9.241 -1.052 -0.026 20 . 50001 C2E N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -4.278 . -14.952 . -9.485 . -9.870 -2.106 0.588 21 . 50001 C2E N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -2.924 . -16.831 . -9.266 . -8.000 -0.771 0.302 22 . 50001 C2E C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -2.242 . -17.727 . -8.519 . -7.345 0.244 -0.275 23 . 50001 C2E P11 P11 P11 P11 . P . . N 0 . . . 1 no no . . . . 2.786 . -17.024 . -11.195 . -0.797 -2.300 0.531 24 . 50001 C2E O21 O21 O21 O21 . O . . N 0 . . . 1 no no . . . . 1.787 . -15.967 . -10.842 . -0.918 -2.593 -1.048 25 . 50001 C2E O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . 3.645 . -16.587 . -12.339 . -0.645 -3.580 1.259 26 . 50001 C2E O5A O5A O5A O5A . O . . N 0 . . . 1 no no . . . . 3.695 . -17.385 . -9.945 . 0.488 -1.371 0.807 27 . 50001 C2E C5A C5A C5A C5A . C . . N 0 . . . 1 no no . . . . 4.726 . -18.365 . -10.103 . 1.830 -1.807 0.588 28 . 50001 C2E C4A C4A C4A C4A . C . . R 0 . . . 1 no no . . . . 5.447 . -18.579 . -8.792 . 2.809 -0.796 1.189 29 . 50001 C2E O4A O4A O4A O4A . O . . N 0 . . . 1 no no . . . . 6.015 . -17.354 . -8.279 . 4.138 -1.319 1.133 30 . 50001 C2E C3A C3A C3A C3A . C . . S 0 . . . 1 no no . . . . 4.537 . -19.101 . -7.690 . 2.785 0.505 0.373 31 . 50001 C2E O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 4.390 . -20.532 . -7.761 . 2.122 1.542 1.101 32 . 50001 C2E C2A C2A C2A C2A . C . . R 0 . . . 1 no no . . . . 5.239 . -18.621 . -6.460 . 4.267 0.869 0.161 33 . 50001 C2E O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 6.209 . -19.604 . -6.062 . 4.568 2.114 0.795 34 . 50001 C2E C1A C1A C1A C1A . C . . R 0 . . . 1 no no . . . . 5.915 . -17.310 . -6.851 . 5.057 -0.271 0.822 35 . 50001 C2E N91 N91 N91 N91 . N . . N 0 . . . 1 yes no . . . . 5.066 . -16.178 . -6.432 . 6.081 -0.766 -0.102 36 . 50001 C2E C81 C81 C81 C81 . C . . N 0 . . . 1 yes no . . . . 4.215 . -15.478 . -7.209 . 5.955 -1.826 -0.953 37 . 50001 C2E N71 N71 N71 N71 . N . . N 0 . . . 1 yes no . . . . 3.584 . -14.516 . -6.498 . 7.057 -1.984 -1.625 38 . 50001 C2E C51 C51 C51 C51 . C . . N 0 . . . 1 yes no . . . . 4.032 . -14.594 . -5.236 . 7.953 -1.039 -1.249 39 . 50001 C2E C61 C61 C61 C61 . C . . N 0 . . . 1 no no . . . . 3.784 . -13.882 . -3.970 . 9.280 -0.731 -1.630 40 . 50001 C2E O61 O61 O61 O61 . O . . N 0 . . . 1 no no . . . . 2.968 . -12.941 . -3.892 . 9.855 -1.391 -2.479 41 . 50001 C2E N11 N11 N11 N11 . N . . N 0 . . . 1 no no . . . . 4.459 . -14.276 . -2.885 . 9.894 0.313 -1.031 42 . 50001 C2E C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 5.352 . -15.291 . -2.919 . 9.241 1.044 -0.084 43 . 50001 C2E N21 N21 N21 N21 . N . . N 0 . . . 1 no no . . . . 6.000 . -15.627 . -1.778 . 9.890 2.099 0.507 44 . 50001 C2E N31 N31 N31 N31 . N . . N 0 . . . 1 no no . . . . 5.624 . -15.989 . -4.046 . 8.009 0.768 0.279 45 . 50001 C2E C41 C41 C41 C41 . C . . N 0 . . . 1 yes no . . . . 5.008 . -15.685 . -5.212 . 7.335 -0.246 -0.275 46 . 50001 C2E HO2P HO2P HO2P HO2P . H . . N 0 . . . 0 no no . . . . 2.456 . -21.186 . -5.355 . 0.295 3.174 -1.393 47 . 50001 C2E H5'1 H5'1 H5'1 H5'1 . H . . N 0 . . . 0 no no . . . . 2.963 . -20.632 . -10.142 . -1.937 2.772 0.929 48 . 50001 C2E H5'2 H5'2 H5'2 H5'2 . H . . N 0 . . . 0 no no . . . . 1.842 . -21.992 . -9.801 . -2.000 1.871 -0.604 49 . 50001 C2E H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 0.991 . -20.653 . -11.586 . -2.507 0.607 2.125 50 . 50001 C2E H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 1.496 . -18.240 . -9.745 . -2.284 -0.379 -0.669 51 . 50001 C2E H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . -0.543 . -17.266 . -10.521 . -4.497 -0.902 -0.979 52 . 50001 C2E HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . -1.523 . -18.077 . -12.428 . -5.500 -2.378 0.609 53 . 50001 C2E H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . -2.164 . -19.486 . -10.634 . -5.484 -0.072 1.690 54 . 50001 C2E H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -0.447 . -20.180 . -7.551 . -5.113 2.442 -1.124 55 . 50001 C2E HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . -4.192 . -14.881 . -6.972 . -10.837 -0.563 -1.179 56 . 50001 C2E HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 no no . . . . -4.250 . -15.071 . -10.478 . -10.786 -2.326 0.356 57 . 50001 C2E HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 no no . . . . -4.796 . -14.195 . -9.086 . -9.399 -2.631 1.254 58 . 50001 C2E HO21 HO21 HO21 HO21 . H . . N 0 . . . 0 no no . . . . 1.897 . -15.221 . -11.420 . -0.151 -3.046 -1.424 59 . 50001 C2E H511 H511 H511 H511 . H . . N 0 . . . 0 no no . . . . 4.277 . -19.315 . -10.429 . 1.977 -2.778 1.060 60 . 50001 C2E H512 H512 H512 H512 . H . . N 0 . . . 0 no no . . . . 5.445 . -18.016 . -10.859 . 2.013 -1.895 -0.483 61 . 50001 C2E H4A H4A H4A H4A . H . . N 0 . . . 1 no no . . . . 6.226 . -19.317 . -9.034 . 2.539 -0.587 2.223 62 . 50001 C2E H3A H3A H3A H3A . H . . N 0 . . . 1 no no . . . . 3.497 . -18.746 . -7.743 . 2.298 0.345 -0.591 63 . 50001 C2E H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 4.554 . -18.467 . -5.613 . 4.496 0.921 -0.903 64 . 50001 C2E HO2A HO2A HO2A HO2A . H . . N 0 . . . 0 no no . . . . 6.660 . -19.306 . -5.281 . 5.488 2.394 0.695 65 . 50001 C2E H1A H1A H1A H1A . H . . N 0 . . . 1 no no . . . . 6.899 . -17.183 . -6.377 . 5.530 0.089 1.736 66 . 50001 C2E H81 H81 H81 H81 . H . . N 0 . . . 1 no no . . . . 4.058 . -15.662 . -8.262 . 5.073 -2.441 -1.052 67 . 50001 C2E HN11 HN11 HN11 HN11 . H . . N 0 . . . 0 no no . . . . 4.298 . -13.804 . -2.018 . 10.804 0.543 -1.276 68 . 50001 C2E HN24 HN24 HN24 HN24 . H . . N 0 . . . 0 no no . . . . 6.662 . -16.376 . -1.781 . 10.800 2.315 0.250 69 . 50001 C2E HN23 HN23 HN23 HN23 . H . . N 0 . . . 0 no no . . . . 5.816 . -15.126 . -0.932 . 9.439 2.628 1.183 70 . 50001 C2E 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 . SING P1 O2P no N 1 . 50001 C2E 2 . DOUB O1P P1 no N 2 . 50001 C2E 3 . SING O5' P1 no N 3 . 50001 C2E 4 . SING C5' O5' no N 4 . 50001 C2E 5 . SING C4' O4' no N 5 . 50001 C2E 6 . SING C4' C5' no N 6 . 50001 C2E 7 . SING C3' C4' no N 7 . 50001 C2E 8 . SING O3' P11 no N 8 . 50001 C2E 9 . SING O3' C3' no N 9 . 50001 C2E 10 . SING C2' C3' no N 10 . 50001 C2E 11 . SING C2' C1' no N 11 . 50001 C2E 12 . SING O2' C2' no N 12 . 50001 C2E 13 . SING C1' O4' no N 13 . 50001 C2E 14 . SING C1' N9 no N 14 . 50001 C2E 15 . SING N9 C4 yes N 15 . 50001 C2E 16 . SING N9 C8 yes N 16 . 50001 C2E 17 . DOUB C8 N7 yes N 17 . 50001 C2E 18 . SING C5 N7 yes N 18 . 50001 C2E 19 . SING C5 C6 no N 19 . 50001 C2E 20 . DOUB C6 O6 no N 20 . 50001 C2E 21 . SING N1 C6 no N 21 . 50001 C2E 22 . SING C2 N1 no N 22 . 50001 C2E 23 . SING N2 C2 no N 23 . 50001 C2E 24 . DOUB N3 C2 no N 24 . 50001 C2E 25 . SING N3 C4 no N 25 . 50001 C2E 26 . DOUB C4 C5 yes N 26 . 50001 C2E 27 . SING P11 O21 no N 27 . 50001 C2E 28 . SING P11 O5A no N 28 . 50001 C2E 29 . DOUB O11 P11 no N 29 . 50001 C2E 30 . SING C5A O5A no N 30 . 50001 C2E 31 . SING C5A C4A no N 31 . 50001 C2E 32 . SING C4A O4A no N 32 . 50001 C2E 33 . SING C4A C3A no N 33 . 50001 C2E 34 . SING O4A C1A no N 34 . 50001 C2E 35 . SING C3A C2A no N 35 . 50001 C2E 36 . SING O3A C3A no N 36 . 50001 C2E 37 . SING O3A P1 no N 37 . 50001 C2E 38 . SING C2A O2A no N 38 . 50001 C2E 39 . SING C1A C2A no N 39 . 50001 C2E 40 . SING C1A N91 no N 40 . 50001 C2E 41 . SING N91 C41 yes N 41 . 50001 C2E 42 . DOUB C81 N71 yes N 42 . 50001 C2E 43 . SING C81 N91 yes N 43 . 50001 C2E 44 . SING N71 C51 yes N 44 . 50001 C2E 45 . DOUB C51 C41 yes N 45 . 50001 C2E 46 . SING C51 C61 no N 46 . 50001 C2E 47 . DOUB C61 O61 no N 47 . 50001 C2E 48 . SING C61 N11 no N 48 . 50001 C2E 49 . SING C21 N11 no N 49 . 50001 C2E 50 . SING C21 N21 no N 50 . 50001 C2E 51 . DOUB N31 C21 no N 51 . 50001 C2E 52 . SING C41 N31 no N 52 . 50001 C2E 53 . SING O2P HO2P no N 53 . 50001 C2E 54 . SING C5' H5'1 no N 54 . 50001 C2E 55 . SING C5' H5'2 no N 55 . 50001 C2E 56 . SING C4' H4' no N 56 . 50001 C2E 57 . SING C3' H3' no N 57 . 50001 C2E 58 . SING C2' H2' no N 58 . 50001 C2E 59 . SING O2' HO2' no N 59 . 50001 C2E 60 . SING C1' H1' no N 60 . 50001 C2E 61 . SING C8 H8 no N 61 . 50001 C2E 62 . SING N1 HN1 no N 62 . 50001 C2E 63 . SING N2 HN21 no N 63 . 50001 C2E 64 . SING N2 HN22 no N 64 . 50001 C2E 65 . SING O21 HO21 no N 65 . 50001 C2E 66 . SING C5A H511 no N 66 . 50001 C2E 67 . SING C5A H512 no N 67 . 50001 C2E 68 . SING C4A H4A no N 68 . 50001 C2E 69 . SING C3A H3A no N 69 . 50001 C2E 70 . SING C2A H2A no N 70 . 50001 C2E 71 . SING O2A HO2A no N 71 . 50001 C2E 72 . SING C1A H1A no N 72 . 50001 C2E 73 . SING C81 H81 no N 73 . 50001 C2E 74 . SING N11 HN11 no N 74 . 50001 C2E 75 . SING N21 HN24 no N 75 . 50001 C2E 76 . SING N21 HN23 no N 76 . 50001 C2E stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50001 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N ARR_CleD in complex with c-di-GMP' _Sample.Aggregate_sample_number 1 _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 ARR_CleD '[U-98% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 50001 1 2 C2E 'natural abundance' . . 2 $entity_C2E . . 3 . . mM . . . . 50001 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 50001 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50001 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . v/v . . . . 50001 1 6 'magnsesium chloride' 'natural abundance' . . . . . . 2 . . mM . . . . 50001 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50001 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N-13C ARR_CleD in complex with c-di-GMP' _Sample.Aggregate_sample_number 1 _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 ARR_CleD '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 50001 2 2 C2E 'natural abundance' . . 2 $entity_C2E . . 3 . . mM . . . . 50001 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 50001 2 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50001 2 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . v/v . . . . 50001 2 6 'magnesium chloride' 'natural abundance' . . . . . . 2 . . mM . . . . 50001 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 50001 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N-13C ARR_CleD in complex with c-di-GMP in Phages' _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 ARR_CleD '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.6 . . mM . . . . 50001 3 2 C2E 'natural abundance' . . 2 $entity_C2E . . 1.8 . . mM . . . . 50001 3 3 'sodium chloride' 'natural abundance' . . . . . . 66.66 . . mM . . . . 50001 3 4 'sodium phosphate' 'natural abundance' . . . . . . 13.33 . . mM . . . . 50001 3 5 'mgnesium chloride' 'natural abundance' . . . . . . 1.33 . . mM . . . . 50001 3 6 'Pf1 phage' 'natural abundance' . . . . . . 9 . . mg/mL . . . . 50001 3 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 50001 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.47 . M 50001 1 pH 6.5 0.04 pH 50001 1 pressure 1 . atm 50001 1 temperature 298 . K 50001 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 50001 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.31 . M 50001 2 pH 6.5 0.04 pH 50001 2 pressure 1 . atm 50001 2 temperature 298 . K 50001 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50001 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 50001 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50001 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50001 _Software.ID 2 _Software.Type . _Software.Name Bruker _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 50001 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'recording of spectra' 50001 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50001 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 50001 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 50001 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50001 _Software.ID 4 _Software.Type . _Software.Name MATLAB _Software.Version . _Software.DOI . _Software.Details 'Software written for MATLAB in order to fit relaxation data.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID MathWorks . . 50001 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'fit of relaxation data' 50001 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 50001 _Software.ID 5 _Software.Type . _Software.Name ModelFree _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Palmer . . 50001 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'aanalyze the relaxation data and fits them to different models' 50001 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 50001 _Software.ID 6 _Software.Type . _Software.Name PIPP _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Garrett . . 50001 6 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 50001 6 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 50001 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'TCI probe head' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50001 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'TXI probe head' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 50001 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'TXI probe head' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Uniform NMR System' _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 50001 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50001 1 2 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50001 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50001 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50001 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50001 1 6 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50001 1 7 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50001 1 8 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50001 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50001 1 10 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50001 1 11 '2D 1H-15N NH2 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50001 1 12 '2D 1H-15N NH2 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50001 1 13 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50001 1 14 '3D CBCANH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50001 1 15 '3D C(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50001 1 16 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50001 1 17 '2D 1H-15N NOE without saturation' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50001 1 18 '2D 1H-15N NOE with saturation' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50001 1 19 '3D 1H-15N t1 interleaved' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50001 1 20 '3D 1H-15N t2 interleaved' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50001 1 21 '2D 1H-15N HSQC without 15 decoupling' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50001 1 22 '2D 1H-15N HSQC without 15N decoupling' no . . . . . . . . . . 3 $sample_3 anisotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50001 1 23 '2D HN(CO)CA without decoupling' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50001 1 24 '2D HN(CO)CA without decoupling' no . . . . . . . . . . 3 $sample_3 anisotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50001 1 25 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50001 1 26 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50001 1 27 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50001 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 50001 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water H . . . . ppm 4.7729 internal indirect 0.25144953 . . . . . 50001 1 H 1 water H . . . . ppm 4.7729 internal direct 1 . . . . . 50001 1 N 15 water H . . . . ppm 4.7729 internal indirect 0.10132912 . . . . . 50001 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 50001 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 'The given errors are due to the shift deviations in the different spectra listed below.' _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' . . . 50001 1 4 '2D 1H-1H TOCSY' . . . 50001 1 5 '2D 1H-1H NOESY' . . . 50001 1 10 '3D 1H-15N NOESY' . . . 50001 1 11 '3D 1H-15N TOCSY' . . . 50001 1 15 '3D CBCA(CO)NH' . . . 50001 1 16 '3D CBCANH' . . . 50001 1 17 '3D C(CO)NH' . . . 50001 1 18 '3D HBHA(CO)NH' . . . 50001 1 26 '3D HNCA' . . . 50001 1 27 '3D HNCO' . . . 50001 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 . . 50001 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 2 2 LYS HA H 1 4.606 0.000 . 1 . 3 . . . 140 LYS HA . 50001 1 2 . 1 . 1 2 2 LYS HB2 H 1 1.698 0.001 . 2 . 4 . . . 140 LYS HB2 . 50001 1 3 . 1 . 1 2 2 LYS HB3 H 1 1.770 0.003 . 2 . 5 . . . 140 LYS HB3 . 50001 1 4 . 1 . 1 2 2 LYS HG3 H 1 1.420 0.000 . 2 . 1 . . . 140 LYS HG3 . 50001 1 5 . 1 . 1 3 3 PRO HA H 1 4.405 0.003 . 1 . 6 . . . 141 PRO HA . 50001 1 6 . 1 . 1 3 3 PRO HB3 H 1 2.305 0.002 . 2 . 6 . . . 141 PRO HB3 . 50001 1 7 . 1 . 1 3 3 PRO HG3 H 1 1.952 0.002 . 2 . 5 . . . 141 PRO HG3 . 50001 1 8 . 1 . 1 3 3 PRO HD2 H 1 3.496 0.003 . 2 . 17 . . . 141 PRO HD2 . 50001 1 9 . 1 . 1 3 3 PRO HD3 H 1 3.795 0.003 . 2 . 14 . . . 141 PRO HD3 . 50001 1 10 . 1 . 1 3 3 PRO C C 13 176.823 0.000 . 1 . 1 . . . 141 PRO C . 50001 1 11 . 1 . 1 3 3 PRO CA C 13 63.176 0.024 . 1 . 4 . . . 141 PRO CA . 50001 1 12 . 1 . 1 3 3 PRO CB C 13 32.205 0.019 . 1 . 3 . . . 141 PRO CB . 50001 1 13 . 1 . 1 3 3 PRO CG C 13 27.305 0.000 . 1 . 1 . . . 141 PRO CG . 50001 1 14 . 1 . 1 3 3 PRO CD C 13 50.708 0.000 . 1 . 1 . . . 141 PRO CD . 50001 1 15 . 1 . 1 4 4 ARG H H 1 8.515 0.008 . 1 . 34 . . . 142 ARG H . 50001 1 16 . 1 . 1 4 4 ARG HA H 1 4.276 0.011 . 1 . 8 . . . 142 ARG HA . 50001 1 17 . 1 . 1 4 4 ARG HB2 H 1 1.791 0.002 . 2 . 5 . . . 142 ARG HB2 . 50001 1 18 . 1 . 1 4 4 ARG HB3 H 1 1.842 0.007 . 2 . 9 . . . 142 ARG HB3 . 50001 1 19 . 1 . 1 4 4 ARG HG2 H 1 1.671 0.000 . 2 . 4 . . . 142 ARG HG2 . 50001 1 20 . 1 . 1 4 4 ARG HG3 H 1 1.717 0.001 . 2 . 3 . . . 142 ARG HG3 . 50001 1 21 . 1 . 1 4 4 ARG HD3 H 1 3.203 0.003 . 2 . 2 . . . 142 ARG HD3 . 50001 1 22 . 1 . 1 4 4 ARG C C 13 176.605 0.000 . 1 . 1 . . . 142 ARG C . 50001 1 23 . 1 . 1 4 4 ARG CA C 13 56.476 0.017 . 1 . 4 . . . 142 ARG CA . 50001 1 24 . 1 . 1 4 4 ARG CB C 13 30.856 0.013 . 1 . 3 . . . 142 ARG CB . 50001 1 25 . 1 . 1 4 4 ARG CG C 13 27.021 0.000 . 1 . 1 . . . 142 ARG CG . 50001 1 26 . 1 . 1 4 4 ARG CD C 13 43.335 0.000 . 1 . 1 . . . 142 ARG CD . 50001 1 27 . 1 . 1 4 4 ARG N N 15 119.384 0.030 . 1 . 20 . . . 142 ARG N . 50001 1 28 . 1 . 1 5 5 GLU H H 1 8.740 0.007 . 1 . 36 . . . 143 GLU H . 50001 1 29 . 1 . 1 5 5 GLU HA H 1 4.297 0.011 . 1 . 9 . . . 143 GLU HA . 50001 1 30 . 1 . 1 5 5 GLU HB2 H 1 2.003 0.004 . 2 . 6 . . . 143 GLU HB2 . 50001 1 31 . 1 . 1 5 5 GLU HB3 H 1 2.083 0.004 . 2 . 5 . . . 143 GLU HB3 . 50001 1 32 . 1 . 1 5 5 GLU HG2 H 1 2.283 0.002 . 2 . 2 . . . 143 GLU HG2 . 50001 1 33 . 1 . 1 5 5 GLU HG3 H 1 2.301 0.005 . 2 . 4 . . . 143 GLU HG3 . 50001 1 34 . 1 . 1 5 5 GLU C C 13 175.518 0.000 . 1 . 1 . . . 143 GLU C . 50001 1 35 . 1 . 1 5 5 GLU CA C 13 56.856 0.022 . 1 . 4 . . . 143 GLU CA . 50001 1 36 . 1 . 1 5 5 GLU CB C 13 30.195 0.005 . 1 . 2 . . . 143 GLU CB . 50001 1 37 . 1 . 1 5 5 GLU CG C 13 36.378 0.000 . 1 . 1 . . . 143 GLU CG . 50001 1 38 . 1 . 1 5 5 GLU N N 15 119.700 0.049 . 1 . 21 . . . 143 GLU N . 50001 1 39 . 1 . 1 6 6 TRP H H 1 8.365 0.007 . 1 . 40 . . . 144 TRP H . 50001 1 40 . 1 . 1 6 6 TRP HA H 1 4.553 0.004 . 1 . 11 . . . 144 TRP HA . 50001 1 41 . 1 . 1 6 6 TRP HB2 H 1 3.105 0.000 . 1 . 1 . . . 144 TRP HB2 . 50001 1 42 . 1 . 1 6 6 TRP HB3 H 1 3.105 0.008 . 1 . 12 . . . 144 TRP HB3 . 50001 1 43 . 1 . 1 6 6 TRP HD1 H 1 7.019 0.003 . 1 . 25 . . . 144 TRP HD1 . 50001 1 44 . 1 . 1 6 6 TRP HE1 H 1 10.090 0.005 . 1 . 25 . . . 144 TRP HE1 . 50001 1 45 . 1 . 1 6 6 TRP HE3 H 1 7.482 0.002 . 1 . 19 . . . 144 TRP HE3 . 50001 1 46 . 1 . 1 6 6 TRP HZ2 H 1 7.340 0.006 . 1 . 12 . . . 144 TRP HZ2 . 50001 1 47 . 1 . 1 6 6 TRP HZ3 H 1 7.050 0.001 . 1 . 17 . . . 144 TRP HZ3 . 50001 1 48 . 1 . 1 6 6 TRP HH2 H 1 7.167 0.004 . 1 . 11 . . . 144 TRP HH2 . 50001 1 49 . 1 . 1 6 6 TRP C C 13 175.291 0.000 . 1 . 1 . . . 144 TRP C . 50001 1 50 . 1 . 1 6 6 TRP CA C 13 57.317 0.044 . 1 . 5 . . . 144 TRP CA . 50001 1 51 . 1 . 1 6 6 TRP CB C 13 30.524 0.065 . 1 . 3 . . . 144 TRP CB . 50001 1 52 . 1 . 1 6 6 TRP N N 15 121.416 0.023 . 1 . 20 . . . 144 TRP N . 50001 1 53 . 1 . 1 6 6 TRP NE1 N 15 129.684 0.006 . 1 . 4 . . . 144 TRP NE1 . 50001 1 54 . 1 . 1 7 7 VAL H H 1 8.257 0.009 . 1 . 25 . . . 145 VAL H . 50001 1 55 . 1 . 1 7 7 VAL HA H 1 3.899 0.008 . 1 . 12 . . . 145 VAL HA . 50001 1 56 . 1 . 1 7 7 VAL HB H 1 1.687 0.005 . 1 . 16 . . . 145 VAL HB . 50001 1 57 . 1 . 1 7 7 VAL HG11 H 1 0.536 0.003 . 2 . 43 . . . 145 VAL HG11 . 50001 1 58 . 1 . 1 7 7 VAL HG12 H 1 0.536 0.003 . 2 . 43 . . . 145 VAL HG12 . 50001 1 59 . 1 . 1 7 7 VAL HG13 H 1 0.536 0.003 . 2 . 43 . . . 145 VAL HG13 . 50001 1 60 . 1 . 1 7 7 VAL HG21 H 1 0.361 0.003 . 2 . 34 . . . 145 VAL HG21 . 50001 1 61 . 1 . 1 7 7 VAL HG22 H 1 0.361 0.003 . 2 . 34 . . . 145 VAL HG22 . 50001 1 62 . 1 . 1 7 7 VAL HG23 H 1 0.361 0.003 . 2 . 34 . . . 145 VAL HG23 . 50001 1 63 . 1 . 1 7 7 VAL C C 13 173.843 0.000 . 1 . 1 . . . 145 VAL C . 50001 1 64 . 1 . 1 7 7 VAL CA C 13 61.570 0.014 . 1 . 5 . . . 145 VAL CA . 50001 1 65 . 1 . 1 7 7 VAL CB C 13 33.309 0.012 . 1 . 3 . . . 145 VAL CB . 50001 1 66 . 1 . 1 7 7 VAL CG1 C 13 20.209 0.000 . 1 . 1 . . . 145 VAL CG1 . 50001 1 67 . 1 . 1 7 7 VAL CG2 C 13 20.209 0.000 . 1 . 1 . . . 145 VAL CG2 . 50001 1 68 . 1 . 1 7 7 VAL N N 15 124.617 0.058 . 1 . 18 . . . 145 VAL N . 50001 1 69 . 1 . 1 8 8 GLU H H 1 8.239 0.007 . 1 . 43 . . . 146 GLU H . 50001 1 70 . 1 . 1 8 8 GLU HA H 1 4.379 0.009 . 1 . 15 . . . 146 GLU HA . 50001 1 71 . 1 . 1 8 8 GLU HB2 H 1 1.870 0.006 . 2 . 8 . . . 146 GLU HB2 . 50001 1 72 . 1 . 1 8 8 GLU HB3 H 1 1.983 0.007 . 2 . 8 . . . 146 GLU HB3 . 50001 1 73 . 1 . 1 8 8 GLU HG2 H 1 2.195 0.003 . 2 . 5 . . . 146 GLU HG2 . 50001 1 74 . 1 . 1 8 8 GLU HG3 H 1 2.217 0.004 . 2 . 7 . . . 146 GLU HG3 . 50001 1 75 . 1 . 1 8 8 GLU C C 13 174.469 0.000 . 1 . 1 . . . 146 GLU C . 50001 1 76 . 1 . 1 8 8 GLU CA C 13 55.709 0.007 . 1 . 5 . . . 146 GLU CA . 50001 1 77 . 1 . 1 8 8 GLU CB C 13 30.651 0.011 . 1 . 3 . . . 146 GLU CB . 50001 1 78 . 1 . 1 8 8 GLU CG C 13 36.350 0.000 . 1 . 1 . . . 146 GLU CG . 50001 1 79 . 1 . 1 8 8 GLU N N 15 122.496 0.024 . 1 . 22 . . . 146 GLU N . 50001 1 80 . 1 . 1 9 9 ALA H H 1 8.388 0.008 . 1 . 42 . . . 147 ALA H . 50001 1 81 . 1 . 1 9 9 ALA HA H 1 4.635 0.011 . 1 . 7 . . . 147 ALA HA . 50001 1 82 . 1 . 1 9 9 ALA HB1 H 1 1.444 0.004 . 1 . 18 . . . 147 ALA HB1 . 50001 1 83 . 1 . 1 9 9 ALA HB2 H 1 1.444 0.004 . 1 . 18 . . . 147 ALA HB2 . 50001 1 84 . 1 . 1 9 9 ALA HB3 H 1 1.444 0.004 . 1 . 18 . . . 147 ALA HB3 . 50001 1 85 . 1 . 1 9 9 ALA C C 13 177.416 0.000 . 1 . 1 . . . 147 ALA C . 50001 1 86 . 1 . 1 9 9 ALA CA C 13 50.967 0.010 . 1 . 5 . . . 147 ALA CA . 50001 1 87 . 1 . 1 9 9 ALA CB C 13 20.621 0.013 . 1 . 3 . . . 147 ALA CB . 50001 1 88 . 1 . 1 9 9 ALA N N 15 125.711 0.024 . 1 . 25 . . . 147 ALA N . 50001 1 89 . 1 . 1 10 10 VAL H H 1 8.279 0.008 . 1 . 31 . . . 148 VAL H . 50001 1 90 . 1 . 1 10 10 VAL HA H 1 3.788 0.008 . 1 . 11 . . . 148 VAL HA . 50001 1 91 . 1 . 1 10 10 VAL HB H 1 2.099 0.008 . 1 . 17 . . . 148 VAL HB . 50001 1 92 . 1 . 1 10 10 VAL HG11 H 1 1.006 0.004 . 2 . 15 . . . 148 VAL HG11 . 50001 1 93 . 1 . 1 10 10 VAL HG12 H 1 1.006 0.004 . 2 . 15 . . . 148 VAL HG12 . 50001 1 94 . 1 . 1 10 10 VAL HG13 H 1 1.006 0.004 . 2 . 15 . . . 148 VAL HG13 . 50001 1 95 . 1 . 1 10 10 VAL HG21 H 1 0.950 0.004 . 2 . 18 . . . 148 VAL HG21 . 50001 1 96 . 1 . 1 10 10 VAL HG22 H 1 0.950 0.004 . 2 . 18 . . . 148 VAL HG22 . 50001 1 97 . 1 . 1 10 10 VAL HG23 H 1 0.950 0.004 . 2 . 18 . . . 148 VAL HG23 . 50001 1 98 . 1 . 1 10 10 VAL C C 13 177.001 0.000 . 1 . 1 . . . 148 VAL C . 50001 1 99 . 1 . 1 10 10 VAL CA C 13 64.898 0.023 . 1 . 3 . . . 148 VAL CA . 50001 1 100 . 1 . 1 10 10 VAL CB C 13 31.896 0.016 . 1 . 2 . . . 148 VAL CB . 50001 1 101 . 1 . 1 10 10 VAL CG1 C 13 21.140 0.000 . 1 . 1 . . . 148 VAL CG1 . 50001 1 102 . 1 . 1 10 10 VAL CG2 C 13 21.140 0.000 . 1 . 1 . . . 148 VAL CG2 . 50001 1 103 . 1 . 1 10 10 VAL N N 15 120.171 0.044 . 1 . 19 . . . 148 VAL N . 50001 1 104 . 1 . 1 11 11 ALA H H 1 8.445 0.007 . 1 . 31 . . . 149 ALA H . 50001 1 105 . 1 . 1 11 11 ALA HA H 1 4.395 0.010 . 1 . 9 . . . 149 ALA HA . 50001 1 106 . 1 . 1 11 11 ALA HB1 H 1 1.444 0.006 . 1 . 11 . . . 149 ALA HB1 . 50001 1 107 . 1 . 1 11 11 ALA HB2 H 1 1.444 0.006 . 1 . 11 . . . 149 ALA HB2 . 50001 1 108 . 1 . 1 11 11 ALA HB3 H 1 1.444 0.006 . 1 . 11 . . . 149 ALA HB3 . 50001 1 109 . 1 . 1 11 11 ALA C C 13 176.993 0.000 . 1 . 1 . . . 149 ALA C . 50001 1 110 . 1 . 1 11 11 ALA CA C 13 52.084 0.029 . 1 . 5 . . . 149 ALA CA . 50001 1 111 . 1 . 1 11 11 ALA CB C 13 19.927 0.009 . 1 . 3 . . . 149 ALA CB . 50001 1 112 . 1 . 1 11 11 ALA N N 15 122.615 0.025 . 1 . 18 . . . 149 ALA N . 50001 1 113 . 1 . 1 12 12 TYR H H 1 7.360 0.009 . 1 . 26 . . . 150 TYR H . 50001 1 114 . 1 . 1 12 12 TYR HA H 1 4.318 0.013 . 1 . 12 . . . 150 TYR HA . 50001 1 115 . 1 . 1 12 12 TYR HB2 H 1 2.994 0.006 . 1 . 19 . . . 150 TYR HB2 . 50001 1 116 . 1 . 1 12 12 TYR HB3 H 1 2.994 0.466 . 1 . 6 . . . 150 TYR HB3 . 50001 1 117 . 1 . 1 12 12 TYR HD1 H 1 6.434 0.004 . 3 . 12 . . . 150 TYR HD1 . 50001 1 118 . 1 . 1 12 12 TYR HD2 H 1 6.434 0.004 . 3 . 12 . . . 150 TYR HD2 . 50001 1 119 . 1 . 1 12 12 TYR HE1 H 1 6.186 0.003 . 3 . 21 . . . 150 TYR HE1 . 50001 1 120 . 1 . 1 12 12 TYR HE2 H 1 6.186 0.003 . 3 . 21 . . . 150 TYR HE2 . 50001 1 121 . 1 . 1 12 12 TYR C C 13 172.200 0.000 . 1 . 1 . . . 150 TYR C . 50001 1 122 . 1 . 1 12 12 TYR CA C 13 59.243 0.006 . 1 . 3 . . . 150 TYR CA . 50001 1 123 . 1 . 1 12 12 TYR CB C 13 40.779 0.018 . 1 . 3 . . . 150 TYR CB . 50001 1 124 . 1 . 1 12 12 TYR N N 15 119.588 0.031 . 1 . 19 . . . 150 TYR N . 50001 1 125 . 1 . 1 13 13 VAL H H 1 7.206 0.009 . 1 . 26 . . . 151 VAL H . 50001 1 126 . 1 . 1 13 13 VAL HA H 1 4.201 0.004 . 1 . 15 . . . 151 VAL HA . 50001 1 127 . 1 . 1 13 13 VAL HB H 1 1.741 0.003 . 1 . 12 . . . 151 VAL HB . 50001 1 128 . 1 . 1 13 13 VAL HG11 H 1 0.830 0.003 . 2 . 25 . . . 151 VAL HG11 . 50001 1 129 . 1 . 1 13 13 VAL HG12 H 1 0.830 0.003 . 2 . 25 . . . 151 VAL HG12 . 50001 1 130 . 1 . 1 13 13 VAL HG13 H 1 0.830 0.003 . 2 . 25 . . . 151 VAL HG13 . 50001 1 131 . 1 . 1 13 13 VAL HG21 H 1 0.796 0.005 . 2 . 21 . . . 151 VAL HG21 . 50001 1 132 . 1 . 1 13 13 VAL HG22 H 1 0.796 0.005 . 2 . 21 . . . 151 VAL HG22 . 50001 1 133 . 1 . 1 13 13 VAL HG23 H 1 0.796 0.005 . 2 . 21 . . . 151 VAL HG23 . 50001 1 134 . 1 . 1 13 13 VAL CA C 13 59.677 0.075 . 1 . 3 . . . 151 VAL CA . 50001 1 135 . 1 . 1 13 13 VAL CB C 13 33.650 0.052 . 1 . 2 . . . 151 VAL CB . 50001 1 136 . 1 . 1 13 13 VAL CG1 C 13 20.810 0.000 . 1 . 1 . . . 151 VAL CG1 . 50001 1 137 . 1 . 1 13 13 VAL CG2 C 13 20.810 0.000 . 1 . 1 . . . 151 VAL CG2 . 50001 1 138 . 1 . 1 13 13 VAL N N 15 125.997 0.020 . 1 . 17 . . . 151 VAL N . 50001 1 139 . 1 . 1 14 14 GLY H H 1 7.123 0.003 . 1 . 6 . . . 152 GLY H . 50001 1 140 . 1 . 1 14 14 GLY HA3 H 1 3.447 0.005 . 2 . 12 . . . 152 GLY HA3 . 50001 1 141 . 1 . 1 14 14 GLY N N 15 113.227 0.035 . 1 . 6 . . . 152 GLY N . 50001 1 142 . 1 . 1 15 15 PRO HA H 1 4.299 0.009 . 1 . 13 . . . 153 PRO HA . 50001 1 143 . 1 . 1 15 15 PRO HB2 H 1 1.737 0.006 . 2 . 6 . . . 153 PRO HB2 . 50001 1 144 . 1 . 1 15 15 PRO HB3 H 1 2.245 0.006 . 2 . 10 . . . 153 PRO HB3 . 50001 1 145 . 1 . 1 15 15 PRO HG2 H 1 1.942 0.003 . 2 . 6 . . . 153 PRO HG2 . 50001 1 146 . 1 . 1 15 15 PRO HG3 H 1 1.984 0.007 . 2 . 8 . . . 153 PRO HG3 . 50001 1 147 . 1 . 1 15 15 PRO HD2 H 1 3.214 0.001 . 2 . 10 . . . 153 PRO HD2 . 50001 1 148 . 1 . 1 15 15 PRO HD3 H 1 3.310 0.001 . 2 . 16 . . . 153 PRO HD3 . 50001 1 149 . 1 . 1 15 15 PRO C C 13 177.658 0.000 . 1 . 1 . . . 153 PRO C . 50001 1 150 . 1 . 1 15 15 PRO CA C 13 62.189 0.014 . 1 . 3 . . . 153 PRO CA . 50001 1 151 . 1 . 1 15 15 PRO CB C 13 32.179 0.011 . 1 . 2 . . . 153 PRO CB . 50001 1 152 . 1 . 1 15 15 PRO CG C 13 27.204 0.000 . 1 . 1 . . . 153 PRO CG . 50001 1 153 . 1 . 1 15 15 PRO CD C 13 49.250 0.000 . 1 . 1 . . . 153 PRO CD . 50001 1 154 . 1 . 1 16 16 ASP H H 1 8.626 0.008 . 1 . 40 . . . 154 ASP H . 50001 1 155 . 1 . 1 16 16 ASP HA H 1 4.057 0.009 . 1 . 18 . . . 154 ASP HA . 50001 1 156 . 1 . 1 16 16 ASP HB2 H 1 2.740 0.008 . 1 . 8 . . . 154 ASP HB2 . 50001 1 157 . 1 . 1 16 16 ASP HB3 H 1 2.880 0.006 . 1 . 11 . . . 154 ASP HB3 . 50001 1 158 . 1 . 1 16 16 ASP C C 13 177.149 0.000 . 1 . 1 . . . 154 ASP C . 50001 1 159 . 1 . 1 16 16 ASP CA C 13 55.955 0.015 . 1 . 5 . . . 154 ASP CA . 50001 1 160 . 1 . 1 16 16 ASP CB C 13 40.784 0.008 . 1 . 3 . . . 154 ASP CB . 50001 1 161 . 1 . 1 16 16 ASP N N 15 121.935 0.021 . 1 . 19 . . . 154 ASP N . 50001 1 162 . 1 . 1 17 17 ARG H H 1 8.762 0.010 . 1 . 49 . . . 155 ARG H . 50001 1 163 . 1 . 1 17 17 ARG HA H 1 4.006 0.009 . 1 . 12 . . . 155 ARG HA . 50001 1 164 . 1 . 1 17 17 ARG HB2 H 1 1.280 0.005 . 2 . 14 . . . 155 ARG HB2 . 50001 1 165 . 1 . 1 17 17 ARG HB3 H 1 2.008 0.005 . 2 . 14 . . . 155 ARG HB3 . 50001 1 166 . 1 . 1 17 17 ARG HG2 H 1 1.526 0.005 . 1 . 18 . . . 155 ARG HG2 . 50001 1 167 . 1 . 1 17 17 ARG HG3 H 1 1.526 0.005 . 1 . 18 . . . 155 ARG HG3 . 50001 1 168 . 1 . 1 17 17 ARG HD2 H 1 2.589 0.001 . 2 . 15 . . . 155 ARG HD2 . 50001 1 169 . 1 . 1 17 17 ARG HD3 H 1 2.654 0.004 . 2 . 17 . . . 155 ARG HD3 . 50001 1 170 . 1 . 1 17 17 ARG HE H 1 5.648 0.007 . 1 . 34 . . . 155 ARG HE . 50001 1 171 . 1 . 1 17 17 ARG HH21 H 1 6.376 0.005 . 1 . 32 . . . 155 ARG HH21 . 50001 1 172 . 1 . 1 17 17 ARG C C 13 176.611 0.000 . 1 . 1 . . . 155 ARG C . 50001 1 173 . 1 . 1 17 17 ARG CA C 13 57.048 0.011 . 1 . 3 . . . 155 ARG CA . 50001 1 174 . 1 . 1 17 17 ARG CB C 13 31.446 0.016 . 1 . 3 . . . 155 ARG CB . 50001 1 175 . 1 . 1 17 17 ARG CG C 13 26.505 0.000 . 1 . 1 . . . 155 ARG CG . 50001 1 176 . 1 . 1 17 17 ARG CD C 13 44.397 0.000 . 1 . 1 . . . 155 ARG CD . 50001 1 177 . 1 . 1 17 17 ARG N N 15 130.107 0.034 . 1 . 20 . . . 155 ARG N . 50001 1 178 . 1 . 1 17 17 ARG NE N 15 79.463 0.011 . 1 . 12 . . . 155 ARG NE . 50001 1 179 . 1 . 1 17 17 ARG NH2 N 15 72.039 0.014 . 1 . 9 . . . 155 ARG NH2 . 50001 1 180 . 1 . 1 18 18 ARG H H 1 8.279 0.008 . 1 . 55 . . . 156 ARG H . 50001 1 181 . 1 . 1 18 18 ARG HA H 1 4.393 0.009 . 1 . 12 . . . 156 ARG HA . 50001 1 182 . 1 . 1 18 18 ARG HB2 H 1 1.702 0.004 . 2 . 11 . . . 156 ARG HB2 . 50001 1 183 . 1 . 1 18 18 ARG HB3 H 1 2.082 0.007 . 2 . 14 . . . 156 ARG HB3 . 50001 1 184 . 1 . 1 18 18 ARG HG2 H 1 1.550 0.005 . 2 . 15 . . . 156 ARG HG2 . 50001 1 185 . 1 . 1 18 18 ARG HG3 H 1 1.897 0.004 . 2 . 12 . . . 156 ARG HG3 . 50001 1 186 . 1 . 1 18 18 ARG HD2 H 1 2.938 0.009 . 2 . 24 . . . 156 ARG HD2 . 50001 1 187 . 1 . 1 18 18 ARG HD3 H 1 3.043 0.005 . 2 . 15 . . . 156 ARG HD3 . 50001 1 188 . 1 . 1 18 18 ARG HE H 1 8.816 0.006 . 1 . 56 . . . 156 ARG HE . 50001 1 189 . 1 . 1 18 18 ARG HH12 H 1 6.506 0.006 . 2 . 35 . . . 156 ARG HH12 . 50001 1 190 . 1 . 1 18 18 ARG HH21 H 1 7.702 0.003 . 1 . 31 . . . 156 ARG HH21 . 50001 1 191 . 1 . 1 18 18 ARG HH22 H 1 8.037 0.003 . 1 . 39 . . . 156 ARG HH22 . 50001 1 192 . 1 . 1 18 18 ARG C C 13 176.616 0.000 . 1 . 1 . . . 156 ARG C . 50001 1 193 . 1 . 1 18 18 ARG CA C 13 57.155 0.020 . 1 . 5 . . . 156 ARG CA . 50001 1 194 . 1 . 1 18 18 ARG CB C 13 29.693 0.015 . 1 . 3 . . . 156 ARG CB . 50001 1 195 . 1 . 1 18 18 ARG CG C 13 28.115 0.000 . 1 . 1 . . . 156 ARG CG . 50001 1 196 . 1 . 1 18 18 ARG CD C 13 44.323 0.000 . 1 . 1 . . . 156 ARG CD . 50001 1 197 . 1 . 1 18 18 ARG N N 15 118.154 0.019 . 1 . 24 . . . 156 ARG N . 50001 1 198 . 1 . 1 18 18 ARG NE N 15 85.962 0.015 . 1 . 22 . . . 156 ARG NE . 50001 1 199 . 1 . 1 18 18 ARG NH1 N 15 69.769 0.012 . 1 . 16 . . . 156 ARG NH1 . 50001 1 200 . 1 . 1 18 18 ARG NH2 N 15 74.457 0.019 . 1 . 26 . . . 156 ARG NH2 . 50001 1 201 . 1 . 1 19 19 ARG H H 1 9.817 0.010 . 1 . 52 . . . 157 ARG H . 50001 1 202 . 1 . 1 19 19 ARG HA H 1 4.416 0.013 . 1 . 8 . . . 157 ARG HA . 50001 1 203 . 1 . 1 19 19 ARG HB2 H 1 1.646 0.005 . 2 . 9 . . . 157 ARG HB2 . 50001 1 204 . 1 . 1 19 19 ARG HB3 H 1 1.737 0.005 . 2 . 9 . . . 157 ARG HB3 . 50001 1 205 . 1 . 1 19 19 ARG HG2 H 1 1.508 0.006 . 1 . 9 . . . 157 ARG HG2 . 50001 1 206 . 1 . 1 19 19 ARG HG3 H 1 1.508 0.006 . 1 . 9 . . . 157 ARG HG3 . 50001 1 207 . 1 . 1 19 19 ARG HD2 H 1 3.143 0.009 . 1 . 4 . . . 157 ARG HD2 . 50001 1 208 . 1 . 1 19 19 ARG HD3 H 1 3.143 0.009 . 1 . 4 . . . 157 ARG HD3 . 50001 1 209 . 1 . 1 19 19 ARG C C 13 176.113 0.000 . 1 . 1 . . . 157 ARG C . 50001 1 210 . 1 . 1 19 19 ARG CA C 13 55.797 0.012 . 1 . 6 . . . 157 ARG CA . 50001 1 211 . 1 . 1 19 19 ARG CB C 13 32.682 0.009 . 1 . 3 . . . 157 ARG CB . 50001 1 212 . 1 . 1 19 19 ARG CG C 13 26.422 0.000 . 1 . 1 . . . 157 ARG CG . 50001 1 213 . 1 . 1 19 19 ARG CD C 13 43.137 0.000 . 1 . 1 . . . 157 ARG CD . 50001 1 214 . 1 . 1 19 19 ARG N N 15 125.718 0.025 . 1 . 24 . . . 157 ARG N . 50001 1 215 . 1 . 1 20 20 PHE H H 1 8.822 0.012 . 1 . 39 . . . 158 PHE H . 50001 1 216 . 1 . 1 20 20 PHE HA H 1 4.713 0.010 . 1 . 8 . . . 158 PHE HA . 50001 1 217 . 1 . 1 20 20 PHE HB2 H 1 3.093 0.008 . 2 . 11 . . . 158 PHE HB2 . 50001 1 218 . 1 . 1 20 20 PHE HB3 H 1 3.150 0.005 . 2 . 7 . . . 158 PHE HB3 . 50001 1 219 . 1 . 1 20 20 PHE HD1 H 1 7.287 0.004 . 3 . 23 . . . 158 PHE HD1 . 50001 1 220 . 1 . 1 20 20 PHE HD2 H 1 7.287 0.004 . 3 . 23 . . . 158 PHE HD2 . 50001 1 221 . 1 . 1 20 20 PHE HE1 H 1 7.379 0.004 . 3 . 12 . . . 158 PHE HE1 . 50001 1 222 . 1 . 1 20 20 PHE HE2 H 1 7.379 0.004 . 3 . 12 . . . 158 PHE HE2 . 50001 1 223 . 1 . 1 20 20 PHE HZ H 1 7.329 0.000 . 1 . 1 . . . 158 PHE HZ . 50001 1 224 . 1 . 1 20 20 PHE C C 13 174.598 0.000 . 1 . 1 . . . 158 PHE C . 50001 1 225 . 1 . 1 20 20 PHE CA C 13 57.658 0.018 . 1 . 5 . . . 158 PHE CA . 50001 1 226 . 1 . 1 20 20 PHE CB C 13 40.420 0.009 . 1 . 3 . . . 158 PHE CB . 50001 1 227 . 1 . 1 20 20 PHE N N 15 121.640 0.022 . 1 . 24 . . . 158 PHE N . 50001 1 228 . 1 . 1 21 21 ASN H H 1 8.454 0.010 . 1 . 27 . . . 159 ASN H . 50001 1 229 . 1 . 1 21 21 ASN HA H 1 4.763 0.007 . 1 . 8 . . . 159 ASN HA . 50001 1 230 . 1 . 1 21 21 ASN HB2 H 1 2.717 0.009 . 1 . 11 . . . 159 ASN HB2 . 50001 1 231 . 1 . 1 21 21 ASN HB3 H 1 2.717 0.009 . 1 . 11 . . . 159 ASN HB3 . 50001 1 232 . 1 . 1 21 21 ASN HD21 H 1 7.603 0.008 . 1 . 10 . . . 159 ASN HD21 . 50001 1 233 . 1 . 1 21 21 ASN HD22 H 1 6.916 0.005 . 1 . 11 . . . 159 ASN HD22 . 50001 1 234 . 1 . 1 21 21 ASN C C 13 174.480 0.000 . 1 . 1 . . . 159 ASN C . 50001 1 235 . 1 . 1 21 21 ASN CA C 13 52.853 0.008 . 1 . 6 . . . 159 ASN CA . 50001 1 236 . 1 . 1 21 21 ASN CB C 13 39.396 0.013 . 1 . 4 . . . 159 ASN CB . 50001 1 237 . 1 . 1 21 21 ASN N N 15 123.446 0.027 . 1 . 18 . . . 159 ASN N . 50001 1 238 . 1 . 1 21 21 ASN ND2 N 15 113.444 0.086 . 1 . 10 . . . 159 ASN ND2 . 50001 1 239 . 1 . 1 22 22 SER H H 1 8.430 0.008 . 1 . 26 . . . 160 SER H . 50001 1 240 . 1 . 1 22 22 SER HA H 1 4.478 0.008 . 1 . 14 . . . 160 SER HA . 50001 1 241 . 1 . 1 22 22 SER HB2 H 1 3.904 0.008 . 2 . 16 . . . 160 SER HB2 . 50001 1 242 . 1 . 1 22 22 SER HB3 H 1 4.009 0.008 . 2 . 17 . . . 160 SER HB3 . 50001 1 243 . 1 . 1 22 22 SER C C 13 175.484 0.000 . 1 . 1 . . . 160 SER C . 50001 1 244 . 1 . 1 22 22 SER CA C 13 57.874 0.012 . 1 . 5 . . . 160 SER CA . 50001 1 245 . 1 . 1 22 22 SER CB C 13 64.253 0.010 . 1 . 3 . . . 160 SER CB . 50001 1 246 . 1 . 1 22 22 SER N N 15 118.415 0.029 . 1 . 18 . . . 160 SER N . 50001 1 247 . 1 . 1 23 23 ALA H H 1 8.678 0.009 . 1 . 30 . . . 161 ALA H . 50001 1 248 . 1 . 1 23 23 ALA HA H 1 4.271 0.010 . 1 . 13 . . . 161 ALA HA . 50001 1 249 . 1 . 1 23 23 ALA HB1 H 1 1.430 0.004 . 1 . 14 . . . 161 ALA HB1 . 50001 1 250 . 1 . 1 23 23 ALA HB2 H 1 1.430 0.004 . 1 . 14 . . . 161 ALA HB2 . 50001 1 251 . 1 . 1 23 23 ALA HB3 H 1 1.430 0.004 . 1 . 14 . . . 161 ALA HB3 . 50001 1 252 . 1 . 1 23 23 ALA C C 13 177.842 0.000 . 1 . 1 . . . 161 ALA C . 50001 1 253 . 1 . 1 23 23 ALA CA C 13 53.866 0.006 . 1 . 3 . . . 161 ALA CA . 50001 1 254 . 1 . 1 23 23 ALA CB C 13 18.868 0.010 . 1 . 3 . . . 161 ALA CB . 50001 1 255 . 1 . 1 23 23 ALA N N 15 128.706 0.027 . 1 . 18 . . . 161 ALA N . 50001 1 256 . 1 . 1 24 24 ASP H H 1 8.223 0.008 . 1 . 36 . . . 162 ASP H . 50001 1 257 . 1 . 1 24 24 ASP HA H 1 4.597 0.011 . 1 . 6 . . . 162 ASP HA . 50001 1 258 . 1 . 1 24 24 ASP HB2 H 1 2.541 0.009 . 2 . 6 . . . 162 ASP HB2 . 50001 1 259 . 1 . 1 24 24 ASP HB3 H 1 2.696 0.009 . 2 . 5 . . . 162 ASP HB3 . 50001 1 260 . 1 . 1 24 24 ASP C C 13 175.498 0.000 . 1 . 1 . . . 162 ASP C . 50001 1 261 . 1 . 1 24 24 ASP CA C 13 53.837 0.020 . 1 . 7 . . . 162 ASP CA . 50001 1 262 . 1 . 1 24 24 ASP CB C 13 40.916 0.045 . 1 . 5 . . . 162 ASP CB . 50001 1 263 . 1 . 1 24 24 ASP N N 15 116.677 0.018 . 1 . 20 . . . 162 ASP N . 50001 1 264 . 1 . 1 25 25 TYR H H 1 7.539 0.008 . 1 . 51 . . . 163 TYR H . 50001 1 265 . 1 . 1 25 25 TYR HA H 1 4.362 0.010 . 1 . 14 . . . 163 TYR HA . 50001 1 266 . 1 . 1 25 25 TYR HB2 H 1 2.727 0.005 . 2 . 18 . . . 163 TYR HB2 . 50001 1 267 . 1 . 1 25 25 TYR HB3 H 1 3.211 0.008 . 2 . 11 . . . 163 TYR HB3 . 50001 1 268 . 1 . 1 25 25 TYR HD1 H 1 6.758 0.004 . 3 . 34 . . . 163 TYR HD1 . 50001 1 269 . 1 . 1 25 25 TYR HD2 H 1 6.758 0.004 . 3 . 34 . . . 163 TYR HD2 . 50001 1 270 . 1 . 1 25 25 TYR HE1 H 1 6.103 0.002 . 3 . 35 . . . 163 TYR HE1 . 50001 1 271 . 1 . 1 25 25 TYR HE2 H 1 6.103 0.002 . 3 . 35 . . . 163 TYR HE2 . 50001 1 272 . 1 . 1 25 25 TYR C C 13 176.435 0.000 . 1 . 1 . . . 163 TYR C . 50001 1 273 . 1 . 1 25 25 TYR CA C 13 58.902 0.010 . 1 . 5 . . . 163 TYR CA . 50001 1 274 . 1 . 1 25 25 TYR CB C 13 38.802 0.010 . 1 . 3 . . . 163 TYR CB . 50001 1 275 . 1 . 1 25 25 TYR N N 15 121.445 0.028 . 1 . 24 . . . 163 TYR N . 50001 1 276 . 1 . 1 26 26 LYS H H 1 8.425 0.008 . 1 . 32 . . . 164 LYS H . 50001 1 277 . 1 . 1 26 26 LYS HA H 1 4.267 0.006 . 1 . 6 . . . 164 LYS HA . 50001 1 278 . 1 . 1 26 26 LYS HB3 H 1 1.397 0.005 . 2 . 4 . . . 164 LYS HB3 . 50001 1 279 . 1 . 1 26 26 LYS HG2 H 1 1.267 0.005 . 2 . 5 . . . 164 LYS HG2 . 50001 1 280 . 1 . 1 26 26 LYS HG3 H 1 1.343 0.002 . 2 . 2 . . . 164 LYS HG3 . 50001 1 281 . 1 . 1 26 26 LYS HD3 H 1 1.828 0.003 . 2 . 3 . . . 164 LYS HD3 . 50001 1 282 . 1 . 1 26 26 LYS HE3 H 1 3.090 0.000 . 2 . 1 . . . 164 LYS HE3 . 50001 1 283 . 1 . 1 26 26 LYS CA C 13 54.923 0.000 . 1 . 2 . . . 164 LYS CA . 50001 1 284 . 1 . 1 26 26 LYS CB C 13 32.939 0.000 . 1 . 1 . . . 164 LYS CB . 50001 1 285 . 1 . 1 26 26 LYS N N 15 128.359 0.024 . 1 . 17 . . . 164 LYS N . 50001 1 286 . 1 . 1 27 27 GLY HA2 H 1 3.254 0.001 . 2 . 6 . . . 165 GLY HA2 . 50001 1 287 . 1 . 1 27 27 GLY HA3 H 1 3.918 0.004 . 2 . 8 . . . 165 GLY HA3 . 50001 1 288 . 1 . 1 28 28 PRO HA H 1 4.173 0.009 . 1 . 20 . . . 166 PRO HA . 50001 1 289 . 1 . 1 28 28 PRO HB2 H 1 1.612 0.005 . 2 . 12 . . . 166 PRO HB2 . 50001 1 290 . 1 . 1 28 28 PRO HB3 H 1 2.161 0.006 . 2 . 11 . . . 166 PRO HB3 . 50001 1 291 . 1 . 1 28 28 PRO HG2 H 1 1.881 0.003 . 2 . 5 . . . 166 PRO HG2 . 50001 1 292 . 1 . 1 28 28 PRO HG3 H 1 1.933 0.005 . 2 . 7 . . . 166 PRO HG3 . 50001 1 293 . 1 . 1 28 28 PRO HD2 H 1 3.376 0.003 . 2 . 13 . . . 166 PRO HD2 . 50001 1 294 . 1 . 1 28 28 PRO HD3 H 1 3.416 0.002 . 2 . 13 . . . 166 PRO HD3 . 50001 1 295 . 1 . 1 28 28 PRO C C 13 177.409 0.000 . 1 . 1 . . . 166 PRO C . 50001 1 296 . 1 . 1 28 28 PRO CA C 13 62.933 0.010 . 1 . 3 . . . 166 PRO CA . 50001 1 297 . 1 . 1 28 28 PRO CB C 13 31.748 0.019 . 1 . 2 . . . 166 PRO CB . 50001 1 298 . 1 . 1 28 28 PRO CG C 13 27.490 0.000 . 1 . 1 . . . 166 PRO CG . 50001 1 299 . 1 . 1 28 28 PRO CD C 13 49.316 0.000 . 1 . 1 . . . 166 PRO CD . 50001 1 300 . 1 . 1 29 29 ARG H H 1 8.772 0.009 . 1 . 37 . . . 167 ARG H . 50001 1 301 . 1 . 1 29 29 ARG HA H 1 4.216 0.008 . 1 . 21 . . . 167 ARG HA . 50001 1 302 . 1 . 1 29 29 ARG HB2 H 1 1.796 0.006 . 2 . 15 . . . 167 ARG HB2 . 50001 1 303 . 1 . 1 29 29 ARG HB3 H 1 1.856 0.006 . 2 . 13 . . . 167 ARG HB3 . 50001 1 304 . 1 . 1 29 29 ARG HG2 H 1 1.471 0.003 . 1 . 9 . . . 167 ARG HG2 . 50001 1 305 . 1 . 1 29 29 ARG HG3 H 1 1.471 0.003 . 1 . 9 . . . 167 ARG HG3 . 50001 1 306 . 1 . 1 29 29 ARG HD2 H 1 3.124 0.002 . 2 . 8 . . . 167 ARG HD2 . 50001 1 307 . 1 . 1 29 29 ARG HD3 H 1 3.208 0.008 . 2 . 5 . . . 167 ARG HD3 . 50001 1 308 . 1 . 1 29 29 ARG HE H 1 7.370 0.006 . 1 . 9 . . . 167 ARG HE . 50001 1 309 . 1 . 1 29 29 ARG C C 13 176.744 0.000 . 1 . 1 . . . 167 ARG C . 50001 1 310 . 1 . 1 29 29 ARG CA C 13 56.791 0.024 . 1 . 4 . . . 167 ARG CA . 50001 1 311 . 1 . 1 29 29 ARG CB C 13 29.334 0.020 . 1 . 3 . . . 167 ARG CB . 50001 1 312 . 1 . 1 29 29 ARG CG C 13 28.046 0.000 . 1 . 1 . . . 167 ARG CG . 50001 1 313 . 1 . 1 29 29 ARG CD C 13 43.442 0.000 . 1 . 1 . . . 167 ARG CD . 50001 1 314 . 1 . 1 29 29 ARG N N 15 127.463 0.031 . 1 . 20 . . . 167 ARG N . 50001 1 315 . 1 . 1 29 29 ARG NE N 15 85.401 0.039 . 1 . 7 . . . 167 ARG NE . 50001 1 316 . 1 . 1 30 30 LYS H H 1 9.223 0.008 . 1 . 54 . . . 168 LYS H . 50001 1 317 . 1 . 1 30 30 LYS HA H 1 4.292 0.012 . 1 . 7 . . . 168 LYS HA . 50001 1 318 . 1 . 1 30 30 LYS HB2 H 1 1.347 0.005 . 2 . 16 . . . 168 LYS HB2 . 50001 1 319 . 1 . 1 30 30 LYS HB3 H 1 1.946 0.006 . 2 . 7 . . . 168 LYS HB3 . 50001 1 320 . 1 . 1 30 30 LYS HG3 H 1 1.164 0.007 . 2 . 20 . . . 168 LYS HG3 . 50001 1 321 . 1 . 1 30 30 LYS HD2 H 1 1.476 0.005 . 2 . 6 . . . 168 LYS HD2 . 50001 1 322 . 1 . 1 30 30 LYS HD3 H 1 1.700 0.005 . 2 . 7 . . . 168 LYS HD3 . 50001 1 323 . 1 . 1 30 30 LYS HE2 H 1 2.253 0.002 . 2 . 11 . . . 168 LYS HE2 . 50001 1 324 . 1 . 1 30 30 LYS HE3 H 1 2.555 0.003 . 2 . 11 . . . 168 LYS HE3 . 50001 1 325 . 1 . 1 30 30 LYS C C 13 177.139 0.000 . 1 . 1 . . . 168 LYS C . 50001 1 326 . 1 . 1 30 30 LYS CA C 13 56.386 0.053 . 1 . 4 . . . 168 LYS CA . 50001 1 327 . 1 . 1 30 30 LYS CB C 13 33.103 0.007 . 1 . 3 . . . 168 LYS CB . 50001 1 328 . 1 . 1 30 30 LYS CG C 13 22.034 0.000 . 1 . 1 . . . 168 LYS CG . 50001 1 329 . 1 . 1 30 30 LYS CD C 13 27.984 0.000 . 1 . 1 . . . 168 LYS CD . 50001 1 330 . 1 . 1 30 30 LYS CE C 13 38.912 0.000 . 1 . 1 . . . 168 LYS CE . 50001 1 331 . 1 . 1 30 30 LYS N N 15 125.168 0.027 . 1 . 21 . . . 168 LYS N . 50001 1 332 . 1 . 1 31 31 ARG H H 1 8.463 0.008 . 1 . 58 . . . 169 ARG H . 50001 1 333 . 1 . 1 31 31 ARG HA H 1 4.555 0.008 . 1 . 16 . . . 169 ARG HA . 50001 1 334 . 1 . 1 31 31 ARG HB2 H 1 1.637 0.004 . 2 . 15 . . . 169 ARG HB2 . 50001 1 335 . 1 . 1 31 31 ARG HB3 H 1 2.170 0.005 . 2 . 17 . . . 169 ARG HB3 . 50001 1 336 . 1 . 1 31 31 ARG HG2 H 1 1.703 0.003 . 2 . 18 . . . 169 ARG HG2 . 50001 1 337 . 1 . 1 31 31 ARG HG3 H 1 1.927 0.004 . 2 . 17 . . . 169 ARG HG3 . 50001 1 338 . 1 . 1 31 31 ARG HD2 H 1 2.799 0.008 . 2 . 35 . . . 169 ARG HD2 . 50001 1 339 . 1 . 1 31 31 ARG HD3 H 1 2.897 0.007 . 2 . 31 . . . 169 ARG HD3 . 50001 1 340 . 1 . 1 31 31 ARG HE H 1 8.858 0.004 . 1 . 45 . . . 169 ARG HE . 50001 1 341 . 1 . 1 31 31 ARG HH21 H 1 7.488 0.004 . 1 . 27 . . . 169 ARG HH21 . 50001 1 342 . 1 . 1 31 31 ARG HH22 H 1 7.394 0.002 . 1 . 27 . . . 169 ARG HH22 . 50001 1 343 . 1 . 1 31 31 ARG C C 13 180.044 0.000 . 1 . 1 . . . 169 ARG C . 50001 1 344 . 1 . 1 31 31 ARG CA C 13 56.032 0.020 . 1 . 5 . . . 169 ARG CA . 50001 1 345 . 1 . 1 31 31 ARG CB C 13 31.045 0.010 . 1 . 3 . . . 169 ARG CB . 50001 1 346 . 1 . 1 31 31 ARG CG C 13 27.311 0.000 . 1 . 1 . . . 169 ARG CG . 50001 1 347 . 1 . 1 31 31 ARG CD C 13 44.217 0.000 . 1 . 1 . . . 169 ARG CD . 50001 1 348 . 1 . 1 31 31 ARG N N 15 117.915 0.024 . 1 . 26 . . . 169 ARG N . 50001 1 349 . 1 . 1 31 31 ARG NE N 15 85.019 0.007 . 1 . 18 . . . 169 ARG NE . 50001 1 350 . 1 . 1 31 31 ARG NH2 N 15 72.759 0.011 . 1 . 25 . . . 169 ARG NH2 . 50001 1 351 . 1 . 1 32 32 LYS H H 1 10.003 0.010 . 1 . 47 . . . 170 LYS H . 50001 1 352 . 1 . 1 32 32 LYS HA H 1 4.094 0.008 . 1 . 17 . . . 170 LYS HA . 50001 1 353 . 1 . 1 32 32 LYS HB2 H 1 1.875 0.009 . 2 . 9 . . . 170 LYS HB2 . 50001 1 354 . 1 . 1 32 32 LYS HB3 H 1 1.968 0.004 . 2 . 8 . . . 170 LYS HB3 . 50001 1 355 . 1 . 1 32 32 LYS HG2 H 1 1.548 0.007 . 2 . 8 . . . 170 LYS HG2 . 50001 1 356 . 1 . 1 32 32 LYS HG3 H 1 1.595 0.003 . 2 . 7 . . . 170 LYS HG3 . 50001 1 357 . 1 . 1 32 32 LYS HD3 H 1 1.770 0.001 . 2 . 4 . . . 170 LYS HD3 . 50001 1 358 . 1 . 1 32 32 LYS HE3 H 1 3.064 0.002 . 2 . 2 . . . 170 LYS HE3 . 50001 1 359 . 1 . 1 32 32 LYS C C 13 179.528 0.000 . 1 . 1 . . . 170 LYS C . 50001 1 360 . 1 . 1 32 32 LYS CA C 13 59.978 0.006 . 1 . 5 . . . 170 LYS CA . 50001 1 361 . 1 . 1 32 32 LYS CB C 13 31.660 0.024 . 1 . 3 . . . 170 LYS CB . 50001 1 362 . 1 . 1 32 32 LYS CG C 13 24.516 0.000 . 1 . 1 . . . 170 LYS CG . 50001 1 363 . 1 . 1 32 32 LYS CD C 13 28.908 0.000 . 1 . 1 . . . 170 LYS CD . 50001 1 364 . 1 . 1 32 32 LYS CE C 13 41.861 0.000 . 1 . 1 . . . 170 LYS CE . 50001 1 365 . 1 . 1 32 32 LYS N N 15 129.486 0.036 . 1 . 18 . . . 170 LYS N . 50001 1 366 . 1 . 1 33 33 ALA H H 1 8.331 0.009 . 1 . 37 . . . 171 ALA H . 50001 1 367 . 1 . 1 33 33 ALA HA H 1 4.248 0.010 . 1 . 10 . . . 171 ALA HA . 50001 1 368 . 1 . 1 33 33 ALA HB1 H 1 1.389 0.004 . 1 . 13 . . . 171 ALA HB1 . 50001 1 369 . 1 . 1 33 33 ALA HB2 H 1 1.389 0.004 . 1 . 13 . . . 171 ALA HB2 . 50001 1 370 . 1 . 1 33 33 ALA HB3 H 1 1.389 0.004 . 1 . 13 . . . 171 ALA HB3 . 50001 1 371 . 1 . 1 33 33 ALA C C 13 178.230 0.000 . 1 . 1 . . . 171 ALA C . 50001 1 372 . 1 . 1 33 33 ALA CA C 13 53.333 0.014 . 1 . 5 . . . 171 ALA CA . 50001 1 373 . 1 . 1 33 33 ALA CB C 13 18.941 0.008 . 1 . 4 . . . 171 ALA CB . 50001 1 374 . 1 . 1 33 33 ALA N N 15 118.112 0.030 . 1 . 17 . . . 171 ALA N . 50001 1 375 . 1 . 1 34 34 ASP H H 1 7.673 0.011 . 1 . 40 . . . 172 ASP H . 50001 1 376 . 1 . 1 34 34 ASP HA H 1 4.574 0.013 . 1 . 6 . . . 172 ASP HA . 50001 1 377 . 1 . 1 34 34 ASP HB2 H 1 2.986 0.007 . 1 . 14 . . . 172 ASP HB2 . 50001 1 378 . 1 . 1 34 34 ASP HB3 H 1 2.727 0.007 . 1 . 13 . . . 172 ASP HB3 . 50001 1 379 . 1 . 1 34 34 ASP C C 13 176.206 0.000 . 1 . 1 . . . 172 ASP C . 50001 1 380 . 1 . 1 34 34 ASP CA C 13 55.757 0.010 . 1 . 5 . . . 172 ASP CA . 50001 1 381 . 1 . 1 34 34 ASP CB C 13 41.848 0.010 . 1 . 3 . . . 172 ASP CB . 50001 1 382 . 1 . 1 34 34 ASP N N 15 116.593 0.026 . 1 . 16 . . . 172 ASP N . 50001 1 383 . 1 . 1 35 35 ALA H H 1 7.624 0.010 . 1 . 32 . . . 173 ALA H . 50001 1 384 . 1 . 1 35 35 ALA HA H 1 4.423 0.011 . 1 . 9 . . . 173 ALA HA . 50001 1 385 . 1 . 1 35 35 ALA HB1 H 1 1.457 0.007 . 1 . 9 . . . 173 ALA HB1 . 50001 1 386 . 1 . 1 35 35 ALA HB2 H 1 1.457 0.007 . 1 . 9 . . . 173 ALA HB2 . 50001 1 387 . 1 . 1 35 35 ALA HB3 H 1 1.457 0.007 . 1 . 9 . . . 173 ALA HB3 . 50001 1 388 . 1 . 1 35 35 ALA C C 13 176.629 0.000 . 1 . 1 . . . 173 ALA C . 50001 1 389 . 1 . 1 35 35 ALA CA C 13 52.508 0.021 . 1 . 7 . . . 173 ALA CA . 50001 1 390 . 1 . 1 35 35 ALA CB C 13 19.480 0.036 . 1 . 5 . . . 173 ALA CB . 50001 1 391 . 1 . 1 35 35 ALA N N 15 123.546 0.024 . 1 . 15 . . . 173 ALA N . 50001 1 392 . 1 . 1 36 36 SER H H 1 7.829 0.009 . 1 . 26 . . . 174 SER H . 50001 1 393 . 1 . 1 36 36 SER HA H 1 4.271 0.007 . 1 . 5 . . . 174 SER HA . 50001 1 394 . 1 . 1 36 36 SER HB2 H 1 3.850 0.004 . 1 . 4 . . . 174 SER HB2 . 50001 1 395 . 1 . 1 36 36 SER HB3 H 1 3.850 0.004 . 1 . 4 . . . 174 SER HB3 . 50001 1 396 . 1 . 1 36 36 SER CA C 13 60.135 0.008 . 1 . 2 . . . 174 SER CA . 50001 1 397 . 1 . 1 36 36 SER CB C 13 65.054 0.000 . 1 . 1 . . . 174 SER CB . 50001 1 398 . 1 . 1 36 36 SER N N 15 121.078 0.054 . 1 . 14 . . . 174 SER N . 50001 1 399 . 2 . 2 1 1 C2E H1' H 1 5.704 0.001 . 1 . 16 . . . 501 C2E H1' . 50001 1 400 . 2 . 2 1 1 C2E H1A H 1 5.545 0.002 . 1 . 30 . . . 501 C2E H1A . 50001 1 401 . 2 . 2 1 1 C2E H2' H 1 4.887 0.004 . 1 . 14 . . . 501 C2E H2' . 50001 1 402 . 2 . 2 1 1 C2E H2A H 1 4.473 0.003 . 1 . 6 . . . 501 C2E H2A . 50001 1 403 . 2 . 2 1 1 C2E H3A H 1 4.788 0.003 . 1 . 11 . . . 501 C2E H3A . 50001 1 404 . 2 . 2 1 1 C2E H4' H 1 4.489 0.005 . 1 . 5 . . . 501 C2E H4' . 50001 1 405 . 2 . 2 1 1 C2E H4A H 1 4.364 0.004 . 1 . 11 . . . 501 C2E H4A . 50001 1 406 . 2 . 2 1 1 C2E H5'1 H 1 4.126 0.002 . 2 . 8 . . . 501 C2E H5'1 . 50001 1 407 . 2 . 2 1 1 C2E H5'2 H 1 4.487 0.000 . 2 . 1 . . . 501 C2E H5'2 . 50001 1 408 . 2 . 2 1 1 C2E H8 H 1 7.658 0.001 . 1 . 23 . . . 501 C2E H8 . 50001 1 409 . 2 . 2 1 1 C2E H81 H 1 7.579 0.003 . 1 . 46 . . . 501 C2E H81 . 50001 1 410 . 2 . 2 1 1 C2E H511 H 1 4.095 0.002 . 2 . 10 . . . 501 C2E H511 . 50001 1 411 . 2 . 2 1 1 C2E H512 H 1 4.672 0.002 . 2 . 6 . . . 501 C2E H512 . 50001 1 412 . 2 . 2 1 1 C2E HN1 H 1 11.771 0.002 . 1 . 32 . . . 501 C2E HN1 . 50001 1 413 . 2 . 2 1 1 C2E HN11 H 1 11.636 0.001 . 1 . 19 . . . 501 C2E HN11 . 50001 1 414 . 2 . 2 1 1 C2E HN21 H 1 6.263 0.005 . 2 . 38 . . . 501 C2E HN21 . 50001 1 415 . 2 . 2 1 1 C2E HN23 H 1 6.000 0.003 . 2 . 12 . . . 501 C2E HN23 . 50001 1 416 . 3 . 2 1 1 C2E H1' H 1 5.252 0.002 . 1 . 26 . . . 502 C2E H1' . 50001 1 417 . 3 . 2 1 1 C2E H1A H 1 4.880 0.007 . 1 . 8 . . . 502 C2E H1A . 50001 1 418 . 3 . 2 1 1 C2E H2' H 1 4.473 0.003 . 1 . 10 . . . 502 C2E H2' . 50001 1 419 . 3 . 2 1 1 C2E H2A H 1 5.918 0.003 . 1 . 16 . . . 502 C2E H2A . 50001 1 420 . 3 . 2 1 1 C2E H3' H 1 4.863 0.006 . 1 . 13 . . . 502 C2E H3' . 50001 1 421 . 3 . 2 1 1 C2E H3A H 1 4.590 0.006 . 1 . 15 . . . 502 C2E H3A . 50001 1 422 . 3 . 2 1 1 C2E H4' H 1 4.303 0.004 . 1 . 11 . . . 502 C2E H4' . 50001 1 423 . 3 . 2 1 1 C2E H4A H 1 4.354 0.023 . 1 . 8 . . . 502 C2E H4A . 50001 1 424 . 3 . 2 1 1 C2E H5'1 H 1 3.994 0.004 . 2 . 16 . . . 502 C2E H5'1 . 50001 1 425 . 3 . 2 1 1 C2E H5'2 H 1 4.667 0.002 . 2 . 6 . . . 502 C2E H5'2 . 50001 1 426 . 3 . 2 1 1 C2E H8 H 1 7.353 0.003 . 1 . 39 . . . 502 C2E H8 . 50001 1 427 . 3 . 2 1 1 C2E H81 H 1 7.450 0.003 . 1 . 26 . . . 502 C2E H81 . 50001 1 428 . 3 . 2 1 1 C2E H511 H 1 4.074 0.002 . 2 . 6 . . . 502 C2E H511 . 50001 1 429 . 3 . 2 1 1 C2E H512 H 1 4.422 0.002 . 2 . 4 . . . 502 C2E H512 . 50001 1 430 . 3 . 2 1 1 C2E HN1 H 1 11.148 0.001 . 1 . 17 . . . 502 C2E HN1 . 50001 1 431 . 3 . 2 1 1 C2E HN11 H 1 13.211 0.001 . 1 . 41 . . . 502 C2E HN11 . 50001 1 432 . 3 . 2 1 1 C2E HN21 H 1 5.853 0.004 . 2 . 19 . . . 502 C2E HN21 . 50001 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 50001 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name . _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600.12282197 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type Sz _Heteronucl_NOE_list.NOE_ref_val . _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 19 '2D 1H-15N NOE without saturation' . . . 50001 1 20 '2D 1H-15N NOE with saturation' . . . 50001 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 2 $software_2 . . 50001 1 4 $software_4 . . 50001 1 5 $software_5 . . 50001 1 6 $software_6 . . 50001 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 4 4 ARG N N 15 . 1 1 4 4 ARG H H 1 -0.0834 0.0047 . . . 142 ARG N . 142 ARG H 50001 1 2 . 1 1 5 5 GLU N N 15 . 1 1 5 5 GLU H H 1 0.2275 0.0084 . . . 143 GLU N . 143 GLU H 50001 1 3 . 1 1 6 6 TRP N N 15 . 1 1 6 6 TRP H H 1 0.3853 0.0126 . . . 144 TRP N . 144 TRP H 50001 1 4 . 1 1 7 7 VAL N N 15 . 1 1 7 7 VAL H H 1 0.4831 0.0268 . . . 145 VAL N . 145 VAL H 50001 1 5 . 1 1 8 8 GLU N N 15 . 1 1 8 8 GLU H H 1 0.4703 0.0035 . . . 146 GLU N . 146 GLU H 50001 1 6 . 1 1 9 9 ALA N N 15 . 1 1 9 9 ALA H H 1 0.4782 0.0081 . . . 147 ALA N . 147 ALA H 50001 1 7 . 1 1 10 10 VAL N N 15 . 1 1 10 10 VAL H H 1 0.4537 0.0068 . . . 148 VAL N . 148 VAL H 50001 1 8 . 1 1 11 11 ALA N N 15 . 1 1 11 11 ALA H H 1 0.4573 0.0288 . . . 149 ALA N . 149 ALA H 50001 1 9 . 1 1 12 12 TYR N N 15 . 1 1 12 12 TYR H H 1 0.6012 0.0130 . . . 150 TYR N . 150 TYR H 50001 1 10 . 1 1 13 13 VAL N N 15 . 1 1 13 13 VAL H H 1 0.6488 0.0047 . . . 151 VAL N . 151 VAL H 50001 1 11 . 1 1 14 14 GLY N N 15 . 1 1 14 14 GLY H H 1 0.6055 0.0854 . . . 152 GLY N . 152 GLY H 50001 1 12 . 1 1 16 16 ASP N N 15 . 1 1 16 16 ASP H H 1 0.6637 0.0005 . . . 154 ASP N . 154 ASP H 50001 1 13 . 1 1 17 17 ARG N N 15 . 1 1 17 17 ARG H H 1 0.7096 0.0056 . . . 155 ARG N . 155 ARG H 50001 1 14 . 1 1 18 18 ARG N N 15 . 1 1 18 18 ARG H H 1 0.7330 0.0056 . . . 156 ARG N . 156 ARG H 50001 1 15 . 1 1 19 19 ARG N N 15 . 1 1 19 19 ARG H H 1 0.6568 0.0024 . . . 157 ARG N . 157 ARG H 50001 1 16 . 1 1 20 20 PHE N N 15 . 1 1 20 20 PHE H H 1 0.5719 0.0061 . . . 158 PHE N . 158 PHE H 50001 1 17 . 1 1 21 21 ASN N N 15 . 1 1 21 21 ASN H H 1 0.4003 0.0124 . . . 159 ASN N . 159 ASN H 50001 1 18 . 1 1 22 22 SER N N 15 . 1 1 22 22 SER H H 1 0.3823 0.0039 . . . 160 SER N . 160 SER H 50001 1 19 . 1 1 23 23 ALA N N 15 . 1 1 23 23 ALA H H 1 0.4473 0.0143 . . . 161 ALA N . 161 ALA H 50001 1 20 . 1 1 24 24 ASP N N 15 . 1 1 24 24 ASP H H 1 0.4591 0.0032 . . . 162 ASP N . 162 ASP H 50001 1 21 . 1 1 25 25 TYR N N 15 . 1 1 25 25 TYR H H 1 0.5464 0.0004 . . . 163 TYR N . 163 TYR H 50001 1 22 . 1 1 26 26 LYS N N 15 . 1 1 26 26 LYS H H 1 0.5597 0.0217 . . . 164 LYS N . 164 LYS H 50001 1 23 . 1 1 29 29 ARG N N 15 . 1 1 29 29 ARG H H 1 0.6600 0.0080 . . . 167 ARG N . 167 ARG H 50001 1 24 . 1 1 30 30 LYS N N 15 . 1 1 30 30 LYS H H 1 0.6496 0.0082 . . . 168 LYS N . 168 LYS H 50001 1 25 . 1 1 31 31 ARG N N 15 . 1 1 31 31 ARG H H 1 0.7312 0.0090 . . . 169 ARG N . 169 ARG H 50001 1 26 . 1 1 32 32 LYS N N 15 . 1 1 32 32 LYS H H 1 0.6953 0.0047 . . . 170 LYS N . 170 LYS H 50001 1 27 . 1 1 33 33 ALA N N 15 . 1 1 33 33 ALA H H 1 0.6367 0.0004 . . . 171 ALA N . 171 ALA H 50001 1 28 . 1 1 34 34 ASP N N 15 . 1 1 34 34 ASP H H 1 0.6542 0.0045 . . . 172 ASP N . 172 ASP H 50001 1 29 . 1 1 35 35 ALA N N 15 . 1 1 35 35 ALA H H 1 0.4906 0.0040 . . . 173 ALA N . 173 ALA H 50001 1 30 . 1 1 36 36 SER N N 15 . 1 1 36 36 SER H H 1 -1.0054 0.0012 . . . 174 SER N . 174 SER H 50001 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 50001 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name . _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600.12282197 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s _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 21 '3D 1H-15N t1 interleaved' . . . 50001 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 2 $software_2 . . 50001 1 4 $software_4 . . 50001 1 5 $software_5 . . 50001 1 6 $software_6 . . 50001 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 4 4 ARG N N 15 0.620501 0.00365771 . . 142 ARG N 50001 1 2 . 1 1 5 5 GLU N N 15 0.548607 0.00475531 . . 143 GLU N 50001 1 3 . 1 1 6 6 TRP N N 15 0.529633 0.00266486 . . 144 TRP N 50001 1 4 . 1 1 7 7 VAL N N 15 0.502892 0.0162868 . . 145 VAL N 50001 1 5 . 1 1 8 8 GLU N N 15 0.508001 0.00606453 . . 146 GLU N 50001 1 6 . 1 1 9 9 ALA N N 15 0.524411 0.000110003 . . 147 ALA N 50001 1 7 . 1 1 10 10 VAL N N 15 0.553159 0.0018665 . . 148 VAL N 50001 1 8 . 1 1 11 11 ALA N N 15 0.517197 0.00545685 . . 149 ALA N 50001 1 9 . 1 1 12 12 TYR N N 15 0.509918 0.00977661 . . 150 TYR N 50001 1 10 . 1 1 13 13 VAL N N 15 0.4705 0.00418389 . . 151 VAL N 50001 1 11 . 1 1 14 14 GLY N N 15 0.452223 0.00525579 . . 152 GLY N 50001 1 12 . 1 1 16 16 ASP N N 15 0.451162 0.00111951 . . 154 ASP N 50001 1 13 . 1 1 17 17 ARG N N 15 0.43712 0.000401256 . . 155 ARG N 50001 1 14 . 1 1 18 18 ARG N N 15 0.428578 0.00332458 . . 156 ARG N 50001 1 15 . 1 1 19 19 ARG N N 15 0.482323 0.0069558 . . 157 ARG N 50001 1 16 . 1 1 20 20 PHE N N 15 0.48033 0.00643701 . . 158 PHE N 50001 1 17 . 1 1 21 21 ASN N N 15 0.530617 0.020103 . . 159 ASN N 50001 1 18 . 1 1 22 22 SER N N 15 0.564972 0.0112994 . . 160 SER N 50001 1 19 . 1 1 23 23 ALA N N 15 0.526343 0.00246563 . . 161 ALA N 50001 1 20 . 1 1 24 24 ASP N N 15 0.519642 0.000891093 . . 162 ASP N 50001 1 21 . 1 1 25 25 TYR N N 15 0.510308 0.00218748 . . 163 TYR N 50001 1 22 . 1 1 26 26 LYS N N 15 0.484332 0.00823367 . . 164 LYS N 50001 1 23 . 1 1 29 29 ARG N N 15 0.461766 0.00183376 . . 167 ARG N 50001 1 24 . 1 1 30 30 LYS N N 15 0.475986 0.00928909 . . 168 LYS N 50001 1 25 . 1 1 31 31 ARG N N 15 0.437292 0.00108998 . . 169 ARG N 50001 1 26 . 1 1 32 32 LYS N N 15 0.448209 0.00395757 . . 170 LYS N 50001 1 27 . 1 1 33 33 ALA N N 15 0.441462 0.00304027 . . 171 ALA N 50001 1 28 . 1 1 34 34 ASP N N 15 0.448189 0.0054035 . . 172 ASP N 50001 1 29 . 1 1 35 35 ALA N N 15 0.51164 0.00607319 . . 173 ALA N 50001 1 30 . 1 1 36 36 SER N N 15 1.07666 0.0300231 . . 174 SER N 50001 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 50001 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name . _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method '100% H2-Methanol' _Heteronucl_T2_list.Temp_control_method 'Bruker temperature control' _Heteronucl_T2_list.Spectrometer_frequency_1H 600.12282197 _Heteronucl_T2_list.T2_coherence_type (S+)+(S-) _Heteronucl_T2_list.T2_val_units s _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 22 '3D 1H-15N t2 interleaved' . . . 50001 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 2 $software_2 . . 50001 1 4 $software_4 . . 50001 1 5 $software_5 . . 50001 1 6 $software_6 . . 50001 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 4 4 ARG N N 15 0.310164 0.00154885 . . . . 142 ARG N 50001 1 2 . 1 1 5 5 GLU N N 15 0.225657 0.00109481 . . . . 143 GLU N 50001 1 3 . 1 1 6 6 TRP N N 15 0.171662 0.000727856 . . . . 144 TRP N 50001 1 4 . 1 1 7 7 VAL N N 15 0.0405536 0.00109908 . . . . 145 VAL N 50001 1 5 . 1 1 8 8 GLU N N 15 0.250828 0.000578814 . . . . 146 GLU N 50001 1 6 . 1 1 9 9 ALA N N 15 0.120953 0.000580793 . . . . 147 ALA N 50001 1 7 . 1 1 10 10 VAL N N 15 0.195145 0.000959654 . . . . 148 VAL N 50001 1 8 . 1 1 11 11 ALA N N 15 0.0194535 0.0024827 . . . . 149 ALA N 50001 1 9 . 1 1 12 12 TYR N N 15 0.115855 0.00408173 . . . . 150 TYR N 50001 1 10 . 1 1 13 13 VAL N N 15 0.158428 0.00239952 . . . . 151 VAL N 50001 1 11 . 1 1 14 14 GLY N N 15 0.0733622 0.00926459 . . . . 152 GLY N 50001 1 12 . 1 1 16 16 ASP N N 15 0.176863 0.00205825 . . . . 154 ASP N 50001 1 13 . 1 1 17 17 ARG N N 15 0.195741 0.00176629 . . . . 155 ARG N 50001 1 14 . 1 1 18 18 ARG N N 15 0.179337 0.00155984 . . . . 156 ARG N 50001 1 15 . 1 1 19 19 ARG N N 15 0.218972 0.000129461 . . . . 157 ARG N 50001 1 16 . 1 1 20 20 PHE N N 15 0.203401 0.00143561 . . . . 158 PHE N 50001 1 17 . 1 1 21 21 ASN N N 15 0.244481 0.00182899 . . . . 159 ASN N 50001 1 18 . 1 1 22 22 SER N N 15 0.243191 0.00238341 . . . . 160 SER N 50001 1 19 . 1 1 23 23 ALA N N 15 0.245652 0.00333104 . . . . 161 ALA N 50001 1 20 . 1 1 24 24 ASP N N 15 0.246021 0.00415815 . . . . 162 ASP N 50001 1 21 . 1 1 25 25 TYR N N 15 0.218245 0.00214816 . . . . 163 TYR N 50001 1 22 . 1 1 26 26 LYS N N 15 0.224215 0.00591204 . . . . 164 LYS N 50001 1 23 . 1 1 29 29 ARG N N 15 0.186352 0.00413598 . . . . 167 ARG N 50001 1 24 . 1 1 30 30 LYS N N 15 0.220497 0.00246013 . . . . 168 LYS N 50001 1 25 . 1 1 31 31 ARG N N 15 0.158316 0.00147375 . . . . 169 ARG N 50001 1 26 . 1 1 32 32 LYS N N 15 0.181769 0.000254407 . . . . 170 LYS N 50001 1 27 . 1 1 33 33 ALA N N 15 0.170753 0.000769737 . . . . 171 ALA N 50001 1 28 . 1 1 34 34 ASP N N 15 0.202996 0.00152468 . . . . 172 ASP N 50001 1 29 . 1 1 35 35 ALA N N 15 0.266134 0.00405842 . . . . 173 ALA N 50001 1 30 . 1 1 36 36 SER N N 15 0.507228 0.0103427 . . . . 174 SER N 50001 1 stop_ save_ save_heteronuclear_Rex_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_Rex_list_1 _Heteronucl_T2_list.Entry_ID 50001 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Name . _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method '100% H2-Methanol' _Heteronucl_T2_list.Temp_control_method 'Bruker temperature control' _Heteronucl_T2_list.Spectrometer_frequency_1H 600.12282197 _Heteronucl_T2_list.T2_coherence_type (S+)+(S-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details 'These are the exchange rates derived from fitting the relaxation data with ModelFree.' _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 19 '2D 1H-15N NOE without saturation' . . . 50001 2 20 '2D 1H-15N NOE with saturation' . . . 50001 2 21 '3D 1H-15N t1 interleaved' . . . 50001 2 22 '3D 1H-15N t2 interleaved' . . . 50001 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 2 $software_2 . . 50001 2 4 $software_4 . . 50001 2 5 $software_5 . . 50001 2 6 $software_6 . . 50001 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 4 4 ARG N N 15 . . 0.000 0.000 . . 142 ARG N 50001 2 2 . 1 1 5 5 GLU N N 15 . . 0.000 0.000 . . 143 GLU N 50001 2 3 . 1 1 6 6 TRP N N 15 . . 0.000 0.000 . . 144 TRP N 50001 2 4 . 1 1 7 7 VAL N N 15 . . 10.000 0.699 . . 145 VAL N 50001 2 5 . 1 1 8 8 GLU N N 15 . . 0.000 0.000 . . 146 GLU N 50001 2 6 . 1 1 9 9 ALA N N 15 . . 3.925 0.040 . . 147 ALA N 50001 2 7 . 1 1 10 10 VAL N N 15 . . 0.000 0.000 . . 148 VAL N 50001 2 8 . 1 1 11 11 ALA N N 15 . . 10.000 6.560 . . 149 ALA N 50001 2 9 . 1 1 12 12 TYR N N 15 . . 3.905 0.318 . . 150 TYR N 50001 2 10 . 1 1 13 13 VAL N N 15 . . 0.000 0.000 . . 151 VAL N 50001 2 11 . 1 1 14 14 GLY N N 15 . . 8.451 1.723 . . 152 GLY N 50001 2 12 . 1 1 16 16 ASP N N 15 . . 0.000 0.000 . . 154 ASP N 50001 2 13 . 1 1 17 17 ARG N N 15 . . 0.000 0.000 . . 155 ARG N 50001 2 14 . 1 1 18 18 ARG N N 15 . . 0.000 0.000 . . 156 ARG N 50001 2 15 . 1 1 19 19 ARG N N 15 . . 0.000 0.000 . . 157 ARG N 50001 2 16 . 1 1 20 20 PHE N N 15 . . 0.000 0.000 . . 158 PHE N 50001 2 17 . 1 1 21 21 ASN N N 15 . . 0.000 0.000 . . 159 ASN N 50001 2 18 . 1 1 22 22 SER N N 15 . . 0.000 0.000 . . 160 SER N 50001 2 19 . 1 1 23 23 ALA N N 15 . . 0.000 0.000 . . 161 ALA N 50001 2 20 . 1 1 24 24 ASP N N 15 . . 0.000 0.000 . . 162 ASP N 50001 2 21 . 1 1 25 25 TYR N N 15 . . 0.000 0.000 . . 163 TYR N 50001 2 22 . 1 1 36 36 SER N N 15 . . 0.000 0.000 . . 174 SER N 50001 2 23 . 1 1 29 29 ARG N N 15 . . 0.000 0.000 . . 167 ARG N 50001 2 24 . 1 1 30 30 LYS N N 15 . . 0.000 0.000 . . 168 LYS N 50001 2 25 . 1 1 31 31 ARG N N 15 . . 0.000 0.000 . . 169 ARG N 50001 2 26 . 1 1 32 32 LYS N N 15 . . 0.000 0.000 . . 170 LYS N 50001 2 27 . 1 1 33 33 ALA N N 15 . . 0.000 0.000 . . 171 ALA N 50001 2 28 . 1 1 34 34 ASP N N 15 . . 0.000 0.000 . . 172 ASP N 50001 2 29 . 1 1 35 35 ALA N N 15 . . 0.000 0.000 . . 173 ALA N 50001 2 30 . 1 1 36 36 SER N N 15 . . 0.000 0.000 . . 174 SER N 50001 2 stop_ save_ ###################### # Order parameters # ###################### save_order_parameter_list_1 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_1 _Order_parameter_list.Entry_ID 50001 _Order_parameter_list.ID 1 _Order_parameter_list.Name . _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 . _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength 600.12282197 _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details 'These are the order parameters S2, derived from fitting the relaxation data with ModelFree.' _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 19 '2D 1H-15N NOE without saturation' . . . 50001 1 20 '2D 1H-15N NOE with saturation' . . . 50001 1 21 '3D 1H-15N t1 interleaved' . . . 50001 1 22 '3D 1H-15N t2 interleaved' . . . 50001 1 stop_ 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 2 $software_2 . . 50001 1 4 $software_4 . . 50001 1 5 $software_5 . . 50001 1 6 $software_6 . . 50001 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 4 4 ARG N N 15 0.477 0.002 . . . . . . . . . . . . . . . . . . . . 142 ARG N 50001 1 2 . 1 1 5 5 GLU N N 15 0.654 0.003 . . . . . . . . . . . . . . . . . . . . 143 GLU N 50001 1 3 . 1 1 6 6 TRP N N 15 0.741 0.003 . . . . . . . . . . . . . . . . . . . . 144 TRP N 50001 1 4 . 1 1 7 7 VAL N N 15 0.804 0.023 . . . . . . . . . . . . . . . . . . . . 145 VAL N 50001 1 5 . 1 1 8 8 GLU N N 15 0.600 0.001 . . . . . . . . . . . . . . . . . . . . 146 GLU N 50001 1 6 . 1 1 9 9 ALA N N 15 0.680 0.001 . . . . . . . . . . . . . . . . . . . . 147 ALA N 50001 1 7 . 1 1 10 10 VAL N N 15 0.686 0.002 . . . . . . . . . . . . . . . . . . . . 148 VAL N 50001 1 8 . 1 1 11 11 ALA N N 15 0.768 0.010 . . . . . . . . . . . . . . . . . . . . 149 ALA N 50001 1 9 . 1 1 12 12 TYR N N 15 0.728 0.014 . . . . . . . . . . . . . . . . . . . . 150 TYR N 50001 1 10 . 1 1 13 13 VAL N N 15 0.829 0.006 . . . . . . . . . . . . . . . . . . . . 151 VAL N 50001 1 11 . 1 1 14 14 GLY N N 15 0.816 0.020 . . . . . . . . . . . . . . . . . . . . 152 GLY N 50001 1 12 . 1 1 16 16 ASP N N 15 0.842 0.002 . . . . . . . . . . . . . . . . . . . . 154 ASP N 50001 1 13 . 1 1 17 17 ARG N N 15 0.867 0.001 . . . . . . . . . . . . . . . . . . . . 155 ARG N 50001 1 14 . 1 1 18 18 ARG N N 15 0.871 0.005 . . . . . . . . . . . . . . . . . . . . 156 ARG N 50001 1 15 . 1 1 19 19 ARG N N 15 0.726 0.000 . . . . . . . . . . . . . . . . . . . . 157 ARG N 50001 1 16 . 1 1 20 20 PHE N N 15 0.736 0.005 . . . . . . . . . . . . . . . . . . . . 158 PHE N 50001 1 17 . 1 1 21 21 ASN N N 15 0.558 0.004 . . . . . . . . . . . . . . . . . . . . 159 ASN N 50001 1 18 . 1 1 22 22 SER N N 15 0.618 0.005 . . . . . . . . . . . . . . . . . . . . 160 SER N 50001 1 19 . 1 1 23 23 ALA N N 15 0.671 0.004 . . . . . . . . . . . . . . . . . . . . 161 ALA N 50001 1 20 . 1 1 24 24 ASP N N 15 0.682 0.001 . . . . . . . . . . . . . . . . . . . . 162 ASP N 50001 1 21 . 1 1 25 25 TYR N N 15 0.716 0.003 . . . . . . . . . . . . . . . . . . . . 163 TYR N 50001 1 22 . 1 1 26 26 LYS N N 15 0.736 0.011 . . . . . . . . . . . . . . . . . . . . 164 LYS N 50001 1 23 . 1 1 29 29 ARG N N 15 0.810 0.004 . . . . . . . . . . . . . . . . . . . . 167 ARG N 50001 1 24 . 1 1 30 30 LYS N N 15 0.714 0.007 . . . . . . . . . . . . . . . . . . . . 168 LYS N 50001 1 25 . 1 1 31 31 ARG N N 15 0.879 0.003 . . . . . . . . . . . . . . . . . . . . 169 ARG N 50001 1 26 . 1 1 32 32 LYS N N 15 0.816 0.001 . . . . . . . . . . . . . . . . . . . . 170 LYS N 50001 1 27 . 1 1 33 33 ALA N N 15 0.899 0.003 . . . . . . . . . . . . . . . . . . . . 171 ALA N 50001 1 28 . 1 1 34 34 ASP N N 15 0.797 0.005 . . . . . . . . . . . . . . . . . . . . 172 ASP N 50001 1 29 . 1 1 35 35 ALA N N 15 0.601 0.006 . . . . . . . . . . . . . . . . . . . . 173 ALA N 50001 1 30 . 1 1 36 36 SER N N 15 0.225 0.003 . . . . . . . . . . . . . . . . . . . . 174 SER N 50001 1 stop_ save_