data_18952 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18952 _Entry.Title ; Serine 16 phosphorylated phospholamban pentamer, Hybrid solution and solid-state NMR structural ensemble ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-01-15 _Entry.Accession_date 2013-01-15 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Vitaly Vostrikov . V. . 18952 2 Raffaello Verardi . . . 18952 3 Gianluigi Veglia . . . 18952 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18952 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID phospholamban . 18952 plb . 18952 pln . 18952 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18952 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 49 18952 '1H chemical shifts' 49 18952 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-12-04 2013-01-15 update author 'update entry citation' 18952 1 . . 2013-10-24 2013-01-15 original author 'original release' 18952 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18952 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24207128 _Citation.Full_citation . _Citation.Title 'Structural Dynamics and Topology of Phosphorylated Phospholamban Homopentamer Reveal Its Role in the Regulation of Calcium Transport' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 21 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2119 _Citation.Page_last 2130 _Citation.Year 2013 _Citation.Details 'doi 10.1016/j.str.2013.09.008' loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Vitaly Vostrikov . V. . 18952 1 2 Kaustubh Mote . R. . 18952 1 3 Raffaello Verardi . . . 18952 1 4 Gianluigi Veglia . . . 18952 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18952 _Assembly.ID 1 _Assembly.Name Phospholamban _Assembly.BMRB_code . _Assembly.Number_of_components 6 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Phospholamban_1 1 $Phospholamban A . yes native no no . . . 18952 1 2 Phospholamban_2 1 $Phospholamban B . yes native no no . . . 18952 1 3 Phospholamban_3 1 $Phospholamban C . yes native no no . . . 18952 1 4 Phospholamban_4 1 $Phospholamban D . yes native no no . . . 18952 1 5 Phospholamban_5 1 $Phospholamban E . yes native no no . . . 18952 1 6 PHOSPHOSERINE 2 $entity_SEP F . no native no no . . . 18952 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Phospholamban _Entity.Sf_category entity _Entity.Sf_framecode Phospholamban _Entity.Entry_ID 18952 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C,D,E _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MEKVQYLTRSAIRRAXTIEM PQQARQNLQNLFINFCLILI CLLLICIIVMLL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 52 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6179.515 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KYV . "Hybrid Solution And Solid-state Nmr Structure Ensemble Of Phospholamban Pentamer" . . . . . 100.00 52 98.08 98.08 4.33e-25 . . . . 18952 1 2 no PDB 2M3B . "Serine 16 Phosphorylated Phospholamban Pentamer, Hybrid Solution And Solid-state Nmr Structural Ensemble" . . . . . 100.00 52 100.00 100.00 5.62e-25 . . . . 18952 1 3 no DBJ BAB22237 . "unnamed protein product [Mus musculus]" . . . . . 100.00 52 98.08 98.08 4.33e-25 . . . . 18952 1 4 no DBJ BAC30680 . "unnamed protein product [Mus musculus]" . . . . . 100.00 52 98.08 98.08 4.33e-25 . . . . 18952 1 5 no DBJ BAC34880 . "unnamed protein product [Mus musculus]" . . . . . 100.00 52 98.08 98.08 4.33e-25 . . . . 18952 1 6 no DBJ BAE25168 . "unnamed protein product [Mus musculus]" . . . . . 100.00 52 98.08 98.08 4.33e-25 . . . . 18952 1 7 no EMBL CAA50394 . "phospholamban [Rattus norvegicus]" . . . . . 100.00 52 98.08 98.08 4.33e-25 . . . . 18952 1 8 no EMBL CAA68730 . "phospholamban [Oryctolagus cuniculus]" . . . . . 100.00 52 98.08 98.08 4.33e-25 . . . . 18952 1 9 no GB AAA31445 . "phospholamban [Oryctolagus cuniculus]" . . . . . 100.00 52 98.08 98.08 4.33e-25 . . . . 18952 1 10 no GB AAA41849 . "phospholamban [Rattus norvegicus]" . . . . . 100.00 52 98.08 98.08 4.33e-25 . . . . 18952 1 11 no GB AAB21903 . "phospholamban [Rattus sp.]" . . . . . 100.00 52 98.08 98.08 4.33e-25 . . . . 18952 1 12 no GB AAB23706 . "phospholamban [Mus sp.]" . . . . . 100.00 52 98.08 98.08 4.33e-25 . . . . 18952 1 13 no GB AAH61097 . "Phospholamban [Mus musculus]" . . . . . 100.00 52 98.08 98.08 4.33e-25 . . . . 18952 1 14 no REF NP_001076090 . "cardiac phospholamban [Oryctolagus cuniculus]" . . . . . 100.00 52 98.08 98.08 4.33e-25 . . . . 18952 1 15 no REF NP_001135399 . "cardiac phospholamban [Mus musculus]" . . . . . 100.00 52 98.08 98.08 4.33e-25 . . . . 18952 1 16 no REF NP_001177823 . "phospholamban [Macaca mulatta]" . . . . . 100.00 52 98.08 98.08 4.33e-25 . . . . 18952 1 17 no REF NP_073198 . "cardiac phospholamban [Rattus norvegicus]" . . . . . 100.00 52 98.08 98.08 4.33e-25 . . . . 18952 1 18 no REF NP_075618 . "cardiac phospholamban [Mus musculus]" . . . . . 100.00 52 98.08 98.08 4.33e-25 . . . . 18952 1 19 no SP P61014 . "RecName: Full=Cardiac phospholamban; Short=PLB" . . . . . 100.00 52 98.08 98.08 4.33e-25 . . . . 18952 1 20 no SP P61015 . "RecName: Full=Cardiac phospholamban; Short=PLB" . . . . . 100.00 52 98.08 98.08 4.33e-25 . . . . 18952 1 21 no SP P61016 . "RecName: Full=Cardiac phospholamban; Short=PLB" . . . . . 100.00 52 98.08 98.08 4.33e-25 . . . . 18952 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 . MET . 18952 1 2 . GLU . 18952 1 3 . LYS . 18952 1 4 . VAL . 18952 1 5 . GLN . 18952 1 6 . TYR . 18952 1 7 . LEU . 18952 1 8 . THR . 18952 1 9 . ARG . 18952 1 10 . SER . 18952 1 11 . ALA . 18952 1 12 . ILE . 18952 1 13 . ARG . 18952 1 14 . ARG . 18952 1 15 . ALA . 18952 1 16 . SEP . 18952 1 17 . THR . 18952 1 18 . ILE . 18952 1 19 . GLU . 18952 1 20 . MET . 18952 1 21 . PRO . 18952 1 22 . GLN . 18952 1 23 . GLN . 18952 1 24 . ALA . 18952 1 25 . ARG . 18952 1 26 . GLN . 18952 1 27 . ASN . 18952 1 28 . LEU . 18952 1 29 . GLN . 18952 1 30 . ASN . 18952 1 31 . LEU . 18952 1 32 . PHE . 18952 1 33 . ILE . 18952 1 34 . ASN . 18952 1 35 . PHE . 18952 1 36 . CYS . 18952 1 37 . LEU . 18952 1 38 . ILE . 18952 1 39 . LEU . 18952 1 40 . ILE . 18952 1 41 . CYS . 18952 1 42 . LEU . 18952 1 43 . LEU . 18952 1 44 . LEU . 18952 1 45 . ILE . 18952 1 46 . CYS . 18952 1 47 . ILE . 18952 1 48 . ILE . 18952 1 49 . VAL . 18952 1 50 . MET . 18952 1 51 . LEU . 18952 1 52 . LEU . 18952 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 18952 1 . GLU 2 2 18952 1 . LYS 3 3 18952 1 . VAL 4 4 18952 1 . GLN 5 5 18952 1 . TYR 6 6 18952 1 . LEU 7 7 18952 1 . THR 8 8 18952 1 . ARG 9 9 18952 1 . SER 10 10 18952 1 . ALA 11 11 18952 1 . ILE 12 12 18952 1 . ARG 13 13 18952 1 . ARG 14 14 18952 1 . ALA 15 15 18952 1 . SEP 16 16 18952 1 . THR 17 17 18952 1 . ILE 18 18 18952 1 . GLU 19 19 18952 1 . MET 20 20 18952 1 . PRO 21 21 18952 1 . GLN 22 22 18952 1 . GLN 23 23 18952 1 . ALA 24 24 18952 1 . ARG 25 25 18952 1 . GLN 26 26 18952 1 . ASN 27 27 18952 1 . LEU 28 28 18952 1 . GLN 29 29 18952 1 . ASN 30 30 18952 1 . LEU 31 31 18952 1 . PHE 32 32 18952 1 . ILE 33 33 18952 1 . ASN 34 34 18952 1 . PHE 35 35 18952 1 . CYS 36 36 18952 1 . LEU 37 37 18952 1 . ILE 38 38 18952 1 . LEU 39 39 18952 1 . ILE 40 40 18952 1 . CYS 41 41 18952 1 . LEU 42 42 18952 1 . LEU 43 43 18952 1 . LEU 44 44 18952 1 . ILE 45 45 18952 1 . CYS 46 46 18952 1 . ILE 47 47 18952 1 . ILE 48 48 18952 1 . VAL 49 49 18952 1 . MET 50 50 18952 1 . LEU 51 51 18952 1 . LEU 52 52 18952 1 stop_ save_ save_entity_SEP _Entity.Sf_category entity _Entity.Sf_framecode entity_SEP _Entity.Entry_ID 18952 _Entity.ID 2 _Entity.BMRB_code SEP _Entity.Name PHOSPHOSERINE _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 SEP _Entity.Nonpolymer_comp_label $chem_comp_SEP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 185.072 _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 PHOSPHOSERINE BMRB 18952 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID PHOSPHOSERINE BMRB 18952 2 SEP 'Three letter code' 18952 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 SEP $chem_comp_SEP 18952 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 SEP C 18952 2 2 1 SEP CA 18952 2 3 1 SEP CB 18952 2 4 1 SEP H 18952 2 5 1 SEP H2 18952 2 6 1 SEP HA 18952 2 7 1 SEP HB2 18952 2 8 1 SEP HB3 18952 2 9 1 SEP HOP2 18952 2 10 1 SEP HOP3 18952 2 11 1 SEP HXT 18952 2 12 1 SEP N 18952 2 13 1 SEP O 18952 2 14 1 SEP O1P 18952 2 15 1 SEP O2P 18952 2 16 1 SEP O3P 18952 2 17 1 SEP OG 18952 2 18 1 SEP OXT 18952 2 19 1 SEP P 18952 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18952 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Phospholamban . 9986 organism . 'Oryctolagus cuniculus' rabbit . . Eukaryota Metazoa Oryctolagus cuniculus . . . . . . . . . . . . . . . . . . . . . 18952 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 18952 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Phospholamban . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 DE3' . . . . . . . . . . . . . . . pMAL-c2X . . . . . . 18952 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 18952 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEP _Chem_comp.PDB_code SEP _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 S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/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 SER _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 PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BX6 _Chem_comp.Processing_site RCSB _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 BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 18952 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 18952 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18952 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 18952 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 18952 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 18952 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 18952 SEP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18952 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 18952 SEP 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 N N N N . N . . N 0 . . . 1 no no . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 18952 SEP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 18952 SEP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 18952 SEP OG OG OG OG . O . . N 0 . . . 1 no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 18952 SEP C C C C . C . . N 0 . . . 1 no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 18952 SEP O O O O . O . . N 0 . . . 1 no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 18952 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 18952 SEP P P P P . P . . N 0 . . . 1 no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 18952 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 18952 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 18952 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 18952 SEP H H H H . H . . N 0 . . . 1 no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 18952 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 18952 SEP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 18952 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 18952 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 18952 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 18952 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 18952 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 18952 SEP 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 N CA no N 1 . 18952 SEP 2 . SING N H no N 2 . 18952 SEP 3 . SING N H2 no N 3 . 18952 SEP 4 . SING CA CB no N 4 . 18952 SEP 5 . SING CA C no N 5 . 18952 SEP 6 . SING CA HA no N 6 . 18952 SEP 7 . SING CB OG no N 7 . 18952 SEP 8 . SING CB HB2 no N 8 . 18952 SEP 9 . SING CB HB3 no N 9 . 18952 SEP 10 . SING OG P no N 10 . 18952 SEP 11 . DOUB C O no N 11 . 18952 SEP 12 . SING C OXT no N 12 . 18952 SEP 13 . SING OXT HXT no N 13 . 18952 SEP 14 . DOUB P O1P no N 14 . 18952 SEP 15 . SING P O2P no N 15 . 18952 SEP 16 . SING P O3P no N 16 . 18952 SEP 17 . SING O2P HOP2 no N 17 . 18952 SEP 18 . SING O3P HOP3 no N 18 . 18952 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18952 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Phospholamban '[U-100% 13C; U-100% 15N]' . . 1 $Phospholamban . . 0.1 . . mM . . . . 18952 1 2 DPC [U-2H] . . . . . . 300 . . mM . . . . 18952 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18952 1 4 'sodium chloride' 'natural abundance' . . . . . . 120 . . mM . . . . 18952 1 5 beta-mercaptoethanol 'natural abundance' . . . . . . 10 . . mM . . . . 18952 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18952 1 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18952 1 8 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18952 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18952 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Phospholamban '[U-13C; U-15N; U-2H]' . . 1 $Phospholamban . . 0.15 . . mM . . . . 18952 2 2 DPC 'natural abundance' . . . . . . 300 . . mM . . . . 18952 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18952 2 4 'sodium chloride' 'natural abundance' . . . . . . 120 . . mM . . . . 18952 2 5 beta-mercaptoethanol 'natural abundance' . . . . . . 10 . . mM . . . . 18952 2 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18952 2 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18952 2 8 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18952 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 18952 _Sample.ID 3 _Sample.Type 'oriented membrane film' _Sample.Sub_type . _Sample.Details 'Multiple samples with selective 15N labeling' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 Phospholamban '[U-100% 15N]' . . 1 $Phospholamban . . 4 . . mg . . . . 18952 3 2 DOPC 'natural abundance' . . . . . . 38 . . mg . . . . 18952 3 3 DOPE 'natural abundance' . . . . . . 9 . . mg . . . . 18952 3 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18952 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 18952 _Sample.ID 4 _Sample.Type membrane _Sample.Sub_type . _Sample.Details 'Physical mixture of 13C/15N-Leu and 13C/15N-Ile samples' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 Phospholamban '[U-100% 13C; U-100% 15N]' . . 1 $Phospholamban . . 1 . . mg . . . . 18952 4 2 DOPC 'natural abundance' . . . . . . 12 . . mg . . . . 18952 4 3 DOPE 'natural abundance' . . . . . . 3 . . mg . . . . 18952 4 4 MOPS 'natural abundance' . . . . . . 20 . . mM . . . . 18952 4 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18952 4 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18952 4 7 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18952 4 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 18952 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6 . pH 18952 1 temperature 273 . K 18952 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 18952 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 . pH 18952 2 temperature 273 . K 18952 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 18952 _Sample_condition_list.ID 3 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 . pH 18952 3 temperature 273 . K 18952 3 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18952 _Software.ID 1 _Software.Name NMRPipe _Software.Version 7.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18952 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18952 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18952 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.114 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18952 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18952 2 stop_ save_ save_Molprobity _Software.Sf_category software _Software.Sf_framecode Molprobity _Software.Entry_ID 18952 _Software.ID 3 _Software.Name MolProbity _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'David C. Richardson' . . 18952 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18952 3 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 18952 _Software.ID 4 _Software.Name PSVS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 18952 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18952 4 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18952 _Software.ID 5 _Software.Name 'X-PLOR NIH' _Software.Version 2.33 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18952 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18952 5 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18952 _Software.ID 6 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18952 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18952 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18952 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18952 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 18952 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18952 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 18952 1 2 spectrometer_2 Varian INOVA . 700 . . . 18952 1 3 spectrometer_3 Bruker DMX . 600 . . . 18952 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 18952 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 18952 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18952 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18952 1 4 '2D PISEMA' no . . . . . . . . . . 3 $sample_3 anisotropic . . 3 $sample_conditions_3 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18952 1 5 '2D DARR' no . . . . . . . . . . 4 $sample_4 solid . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18952 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18952 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . . . . . 18952 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18952 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18952 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18952 1 4 '2D PISEMA' . . . 18952 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLU H H 1 9.24 . . 1 . . . B 2 GLU H . 18952 1 2 . 1 1 2 2 GLU N N 15 121.80 . . 1 . . . B 2 GLU N . 18952 1 3 . 1 1 3 3 LYS H H 1 8.27 . . 1 . . . B 3 LYS H . 18952 1 4 . 1 1 3 3 LYS N N 15 120.20 . . 1 . . . B 3 LYS N . 18952 1 5 . 1 1 4 4 VAL H H 1 7.75 . . 1 . . . B 4 VAL H . 18952 1 6 . 1 1 4 4 VAL N N 15 117.60 . . 1 . . . B 4 VAL N . 18952 1 7 . 1 1 5 5 GLN H H 1 8.19 . . 1 . . . B 5 GLN H . 18952 1 8 . 1 1 5 5 GLN N N 15 120.80 . . 1 . . . B 5 GLN N . 18952 1 9 . 1 1 6 6 TYR H H 1 8.02 . . 1 . . . B 6 TYR H . 18952 1 10 . 1 1 6 6 TYR N N 15 119.30 . . 1 . . . B 6 TYR N . 18952 1 11 . 1 1 7 7 LEU H H 1 8.11 . . 1 . . . B 7 LEU H . 18952 1 12 . 1 1 7 7 LEU N N 15 120.40 . . 1 . . . B 7 LEU N . 18952 1 13 . 1 1 8 8 THR H H 1 7.89 . . 1 . . . B 8 THR H . 18952 1 14 . 1 1 8 8 THR N N 15 111.20 . . 1 . . . B 8 THR N . 18952 1 15 . 1 1 9 9 ARG H H 1 8.22 . . 1 . . . B 9 ARG H . 18952 1 16 . 1 1 9 9 ARG N N 15 120.70 . . 1 . . . B 9 ARG N . 18952 1 17 . 1 1 10 10 SER H H 1 7.99 . . 1 . . . B 10 SER H . 18952 1 18 . 1 1 10 10 SER N N 15 114.50 . . 1 . . . B 10 SER N . 18952 1 19 . 1 1 11 11 ALA H H 1 8.06 . . 1 . . . B 11 ALA H . 18952 1 20 . 1 1 11 11 ALA N N 15 124.00 . . 1 . . . B 11 ALA N . 18952 1 21 . 1 1 12 12 ILE H H 1 7.78 . . 1 . . . B 12 ILE H . 18952 1 22 . 1 1 12 12 ILE N N 15 115.90 . . 1 . . . B 12 ILE N . 18952 1 23 . 1 1 13 13 ARG H H 1 7.91 . . 1 . . . B 13 ARG H . 18952 1 24 . 1 1 13 13 ARG N N 15 121.10 . . 1 . . . B 13 ARG N . 18952 1 25 . 1 1 14 14 ARG H H 1 8.06 . . 1 . . . B 14 ARG H . 18952 1 26 . 1 1 14 14 ARG N N 15 120.27 . . 1 . . . B 14 ARG N . 18952 1 27 . 1 1 15 15 ALA H H 1 8.23 . . 1 . . . B 15 ALA H . 18952 1 28 . 1 1 15 15 ALA N N 15 123.90 . . 1 . . . B 15 ALA N . 18952 1 29 . 1 1 16 16 SEP H H 1 8.42 . . 1 . . . B 16 SEP H . 18952 1 30 . 1 1 16 16 SEP N N 15 113.00 . . 1 . . . B 16 SEP N . 18952 1 31 . 1 1 17 17 THR H H 1 7.82 . . 1 . . . B 17 THR H . 18952 1 32 . 1 1 17 17 THR N N 15 113.00 . . 1 . . . B 17 THR N . 18952 1 33 . 1 1 18 18 ILE H H 1 7.72 . . 1 . . . B 18 ILE H . 18952 1 34 . 1 1 18 18 ILE N N 15 122.10 . . 1 . . . B 18 ILE N . 18952 1 35 . 1 1 19 19 GLU H H 1 8.25 . . 1 . . . B 19 GLU H . 18952 1 36 . 1 1 19 19 GLU N N 15 124.80 . . 1 . . . B 19 GLU N . 18952 1 37 . 1 1 20 20 MET H H 1 8.48 . . 1 . . . B 20 MET H . 18952 1 38 . 1 1 20 20 MET N N 15 122.70 . . 1 . . . B 20 MET N . 18952 1 39 . 1 1 22 22 GLN H H 1 8.71 . . 1 . . . B 22 GLN H . 18952 1 40 . 1 1 22 22 GLN N N 15 121.60 . . 1 . . . B 22 GLN N . 18952 1 41 . 1 1 23 23 GLN H H 1 8.62 . . 1 . . . B 23 GLN H . 18952 1 42 . 1 1 23 23 GLN N N 15 119.00 . . 1 . . . B 23 GLN N . 18952 1 43 . 1 1 24 24 ALA H H 1 7.84 . . 1 . . . B 24 ALA H . 18952 1 44 . 1 1 24 24 ALA N N 15 122.40 . . 1 . . . B 24 ALA N . 18952 1 45 . 1 1 26 26 GLN H H 1 8.78 . . 1 . . . B 26 GLN H . 18952 1 46 . 1 1 26 26 GLN N N 15 118.34 . . 1 . . . B 26 GLN N . 18952 1 47 . 1 1 27 27 ASN H H 1 8.00 . . 1 . . . B 27 ASN H . 18952 1 48 . 1 1 27 27 ASN N N 15 117.92 . . 1 . . . B 27 ASN N . 18952 1 49 . 1 1 28 28 LEU H H 1 8.21 . . 1 . . . B 28 LEU H . 18952 1 50 . 1 1 28 28 LEU N N 15 121.40 . . 1 . . . B 28 LEU N . 18952 1 51 . 1 1 29 29 GLN H H 1 8.13 . . 1 . . . B 29 GLN H . 18952 1 52 . 1 1 29 29 GLN N N 15 117.93 . . 1 . . . B 29 GLN N . 18952 1 53 . 1 1 30 30 ASN H H 1 8.10 . . 1 . . . B 30 ASN H . 18952 1 54 . 1 1 30 30 ASN N N 15 117.04 . . 1 . . . B 30 ASN N . 18952 1 55 . 1 1 31 31 LEU H H 1 8.06 . . 1 . . . B 31 LEU H . 18952 1 56 . 1 1 31 31 LEU N N 15 121.20 . . 1 . . . B 31 LEU N . 18952 1 57 . 1 1 32 32 PHE H H 1 8.45 . . 1 . . . B 32 PHE H . 18952 1 58 . 1 1 32 32 PHE N N 15 118.31 . . 1 . . . B 32 PHE N . 18952 1 59 . 1 1 33 33 ILE H H 1 8.42 . . 1 . . . B 33 ILE H . 18952 1 60 . 1 1 33 33 ILE N N 15 119.70 . . 1 . . . B 33 ILE N . 18952 1 61 . 1 1 34 34 ASN H H 1 8.03 . . 1 . . . B 34 ASN H . 18952 1 62 . 1 1 34 34 ASN N N 15 117.58 . . 1 . . . B 34 ASN N . 18952 1 63 . 1 1 35 35 PHE H H 1 8.57 . . 1 . . . B 35 PHE H . 18952 1 64 . 1 1 35 35 PHE N N 15 119.40 . . 1 . . . B 35 PHE N . 18952 1 65 . 1 1 36 36 CYS H H 1 8.16 . . 1 . . . B 36 CYS H . 18952 1 66 . 1 1 36 36 CYS N N 15 116.68 . . 1 . . . B 36 CYS N . 18952 1 67 . 1 1 37 37 LEU H H 1 8.17 . . 1 . . . B 37 LEU H . 18952 1 68 . 1 1 37 37 LEU N N 15 118.19 . . 1 . . . B 37 LEU N . 18952 1 69 . 1 1 38 38 ILE H H 1 8.39 . . 1 . . . B 38 ILE H . 18952 1 70 . 1 1 38 38 ILE N N 15 119.70 . . 1 . . . B 38 ILE N . 18952 1 71 . 1 1 39 39 LEU H H 1 7.99 . . 1 . . . B 39 LEU H . 18952 1 72 . 1 1 39 39 LEU N N 15 119.40 . . 1 . . . B 39 LEU N . 18952 1 73 . 1 1 40 40 ILE H H 1 8.14 . . 1 . . . B 40 ILE H . 18952 1 74 . 1 1 40 40 ILE N N 15 119.25 . . 1 . . . B 40 ILE N . 18952 1 75 . 1 1 41 41 CYS H H 1 7.98 . . 1 . . . B 41 CYS H . 18952 1 76 . 1 1 41 41 CYS N N 15 117.80 . . 1 . . . B 41 CYS N . 18952 1 77 . 1 1 42 42 LEU H H 1 8.29 . . 1 . . . B 42 LEU H . 18952 1 78 . 1 1 42 42 LEU N N 15 117.90 . . 1 . . . B 42 LEU N . 18952 1 79 . 1 1 43 43 LEU H H 1 8.39 . . 1 . . . B 43 LEU H . 18952 1 80 . 1 1 43 43 LEU N N 15 119.70 . . 1 . . . B 43 LEU N . 18952 1 81 . 1 1 44 44 LEU H H 1 8.18 . . 1 . . . B 44 LEU H . 18952 1 82 . 1 1 44 44 LEU N N 15 117.80 . . 1 . . . B 44 LEU N . 18952 1 83 . 1 1 45 45 ILE H H 1 8.17 . . 1 . . . B 45 ILE H . 18952 1 84 . 1 1 45 45 ILE N N 15 117.69 . . 1 . . . B 45 ILE N . 18952 1 85 . 1 1 46 46 CYS H H 1 8.15 . . 1 . . . B 46 CYS H . 18952 1 86 . 1 1 46 46 CYS N N 15 117.02 . . 1 . . . B 46 CYS N . 18952 1 87 . 1 1 47 47 ILE H H 1 8.23 . . 1 . . . B 47 ILE H . 18952 1 88 . 1 1 47 47 ILE N N 15 117.30 . . 1 . . . B 47 ILE N . 18952 1 89 . 1 1 48 48 ILE H H 1 8.20 . . 1 . . . B 48 ILE H . 18952 1 90 . 1 1 48 48 ILE N N 15 117.69 . . 1 . . . B 48 ILE N . 18952 1 91 . 1 1 49 49 VAL H H 1 8.34 . . 1 . . . B 49 VAL H . 18952 1 92 . 1 1 49 49 VAL N N 15 115.70 . . 1 . . . B 49 VAL N . 18952 1 93 . 1 1 50 50 MET H H 1 7.92 . . 1 . . . B 50 MET H . 18952 1 94 . 1 1 50 50 MET N N 15 115.50 . . 1 . . . B 50 MET N . 18952 1 95 . 1 1 51 51 LEU H H 1 7.88 . . 1 . . . B 51 LEU H . 18952 1 96 . 1 1 51 51 LEU N N 15 118.10 . . 1 . . . B 51 LEU N . 18952 1 97 . 1 1 52 52 LEU H H 1 7.29 . . 1 . . . B 52 LEU H . 18952 1 98 . 1 1 52 52 LEU N N 15 123.40 . . 1 . . . B 52 LEU N . 18952 1 stop_ save_