data_4592 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4592 _Entry.Title ; Solution structure of the syndecan-4 whole cytoplasmic domain in the presence of phosphatidylinositol 4,5-bisphosphate ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-05-05 _Entry.Accession_date 2000-09-07 _Entry.Last_release_date 2001-03-06 _Entry.Original_release_date 2001-03-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 J. Shin . . . 4592 2 E. Oh . S. . 4592 3 D. Lee . . . 4592 4 J. Couchman . R. . 4592 5 W. Lee . . . 4592 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4592 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 170 4592 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 . . 2001-03-06 2000-05-05 original author . 4592 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4591 'free non-complex state' 4592 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4592 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98250752 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution Structure of a Syndecan-4 Cytoplasmic Domain and Its Interaction with Phosphatidylinositol 4,5-Bisphosphate ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'Journal of Biological Chemistry' _Citation.Journal_volume 273 _Citation.Journal_issue . _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 13022 _Citation.Page_last 13029 _Citation.Year 1998 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Lee . . . 4592 1 2 E. Oh . S. . 4592 1 3 A. Woods . . . 4592 1 4 J. Couchman . R. . 4592 1 5 W. Lee . . . 4592 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'symmetric dimer' 4592 1 'complexed with PIP2' 4592 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Syndecan_4_PIP2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Syndecan_4_PIP2 _Assembly.Entry_ID 4592 _Assembly.ID 1 _Assembly.Name Syndecan_4 _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 4592 1 stop_ 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 'Syndecan 4 monomer 1' 1 $Syndecan_4 . . . native . . 1 . . 4592 1 2 'Syndecan 4 monomer 2' 1 $Syndecan_4 . . . native . . 1 . . 4592 1 3 PIP2 2 $PT5 . . . native . . . . . 4592 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1EJQ . . . . . . 4592 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Syndecan_4 system 4592 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Syndecan_4 _Entity.Sf_category entity _Entity.Sf_framecode Syndecan_4 _Entity.Entry_ID 4592 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Syndecan 4' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RMKKKDEGSYDLGKKPIYKK APTNEFYA ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 BMRB 4591 . "Syndecan 4" . . . . . 100.00 28 100.00 100.00 8.38e-10 . . . . 4592 1 2 no PDB 1EJP . "Solution Structure Of The Syndecan-4 Whole Cytoplasmic Domain" . . . . . 100.00 28 100.00 100.00 8.38e-10 . . . . 4592 1 3 no PDB 1EJQ . "Solution Structure Of The Syndecan-4 Whole Cytoplasmic Domain In The Presence Of Phosphatidylinositol 4,5- Bisphosphate" . . . . . 100.00 28 100.00 100.00 8.38e-10 . . . . 4592 1 4 no PDB 1YBO . "Crystal Structure Of The Pdz Tandem Of Human Syntenin With Syndecan Peptide" . . . . . 60.71 17 100.00 100.00 8.43e-02 . . . . 4592 1 5 no DBJ BAA02550 . "ryudocan core protein precursor [Homo sapiens]" . . . . . 100.00 198 100.00 100.00 7.19e-10 . . . . 4592 1 6 no DBJ BAA19613 . "ryudocan core protein [Homo sapiens]" . . . . . 100.00 198 100.00 100.00 7.19e-10 . . . . 4592 1 7 no DBJ BAA22135 . "ryudocan core protein [Mus musculus]" . . . . . 100.00 198 100.00 100.00 1.09e-09 . . . . 4592 1 8 no DBJ BAA22136 . "ryudocan core protein [Mus musculus]" . . . . . 100.00 198 100.00 100.00 1.09e-09 . . . . 4592 1 9 no DBJ BAD96415 . "syndecan 4 precursor variant [Homo sapiens]" . . . . . 100.00 198 100.00 100.00 4.98e-10 . . . . 4592 1 10 no EMBL CAA47406 . "amphiglycan [Homo sapiens]" . . . . . 100.00 198 100.00 100.00 4.98e-10 . . . . 4592 1 11 no EMBL CAG46842 . "SDC4 [Homo sapiens]" . . . . . 100.00 198 100.00 100.00 7.19e-10 . . . . 4592 1 12 no EMBL CAG46871 . "SDC4 [Homo sapiens]" . . . . . 100.00 198 100.00 100.00 7.19e-10 . . . . 4592 1 13 no EMBL CAH91121 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 198 100.00 100.00 7.12e-10 . . . . 4592 1 14 no GB AAA16479 . "heparan sulfate proteoglycan [Gallus gallus]" . . . . . 100.00 197 100.00 100.00 8.38e-10 . . . . 4592 1 15 no GB AAA73167 . "'anticoagulant active and inactive heparan sulfate proteoglycan coreprotein' [Rattus norvegicus]" . . . . . 100.00 202 100.00 100.00 6.90e-10 . . . . 4592 1 16 no GB AAB26725 . "ryudocan [Rattus sp.]" . . . . . 100.00 202 100.00 100.00 6.90e-10 . . . . 4592 1 17 no GB AAH02312 . "Sdc4 protein [Mus musculus]" . . . . . 100.00 64 100.00 100.00 2.79e-10 . . . . 4592 1 18 no GB AAH05679 . "Syndecan 4 [Mus musculus]" . . . . . 100.00 198 100.00 100.00 1.09e-09 . . . . 4592 1 19 no REF NP_001007870 . "syndecan-4 precursor [Gallus gallus]" . . . . . 100.00 197 100.00 100.00 8.38e-10 . . . . 4592 1 20 no REF NP_001127378 . "syndecan-4 precursor [Pongo abelii]" . . . . . 100.00 198 100.00 100.00 7.12e-10 . . . . 4592 1 21 no REF NP_001162499 . "syndecan-4 precursor [Papio anubis]" . . . . . 100.00 198 100.00 100.00 5.95e-10 . . . . 4592 1 22 no REF NP_001244363 . "syndecan-4 precursor [Macaca mulatta]" . . . . . 100.00 198 100.00 100.00 6.32e-10 . . . . 4592 1 23 no REF NP_001269761 . "syndecan-4 [Columba livia]" . . . . . 100.00 195 100.00 100.00 9.36e-10 . . . . 4592 1 24 no SP O35988 . "RecName: Full=Syndecan-4; Short=SYND4; AltName: Full=Ryudocan core protein; Flags: Precursor" . . . . . 100.00 198 100.00 100.00 1.09e-09 . . . . 4592 1 25 no SP P31431 . "RecName: Full=Syndecan-4; Short=SYND4; AltName: Full=Amphiglycan; AltName: Full=Ryudocan core protein; Flags: Precursor" . . . . . 100.00 198 100.00 100.00 7.19e-10 . . . . 4592 1 26 no SP P34901 . "RecName: Full=Syndecan-4; Short=SYND4; AltName: Full=Ryudocan core protein; Flags: Precursor" . . . . . 100.00 202 100.00 100.00 6.90e-10 . . . . 4592 1 27 no SP P49416 . "RecName: Full=Syndecan-4; Flags: Precursor" . . . . . 100.00 197 100.00 100.00 8.38e-10 . . . . 4592 1 28 no SP Q5RAT9 . "RecName: Full=Syndecan-4; Short=SYND4; Flags: Precursor" . . . . . 100.00 198 100.00 100.00 7.12e-10 . . . . 4592 1 29 no TPG DAA22957 . "TPA: syndecan 4-like [Bos taurus]" . . . . . 100.00 199 100.00 100.00 7.36e-10 . . . . 4592 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Syndecan 4' common 4592 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 . ARG . 4592 1 2 . MET . 4592 1 3 . LYS . 4592 1 4 . LYS . 4592 1 5 . LYS . 4592 1 6 . ASP . 4592 1 7 . GLU . 4592 1 8 . GLY . 4592 1 9 . SER . 4592 1 10 . TYR . 4592 1 11 . ASP . 4592 1 12 . LEU . 4592 1 13 . GLY . 4592 1 14 . LYS . 4592 1 15 . LYS . 4592 1 16 . PRO . 4592 1 17 . ILE . 4592 1 18 . TYR . 4592 1 19 . LYS . 4592 1 20 . LYS . 4592 1 21 . ALA . 4592 1 22 . PRO . 4592 1 23 . THR . 4592 1 24 . ASN . 4592 1 25 . GLU . 4592 1 26 . PHE . 4592 1 27 . TYR . 4592 1 28 . ALA . 4592 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 . ARG 1 1 4592 1 . MET 2 2 4592 1 . LYS 3 3 4592 1 . LYS 4 4 4592 1 . LYS 5 5 4592 1 . ASP 6 6 4592 1 . GLU 7 7 4592 1 . GLY 8 8 4592 1 . SER 9 9 4592 1 . TYR 10 10 4592 1 . ASP 11 11 4592 1 . LEU 12 12 4592 1 . GLY 13 13 4592 1 . LYS 14 14 4592 1 . LYS 15 15 4592 1 . PRO 16 16 4592 1 . ILE 17 17 4592 1 . TYR 18 18 4592 1 . LYS 19 19 4592 1 . LYS 20 20 4592 1 . ALA 21 21 4592 1 . PRO 22 22 4592 1 . THR 23 23 4592 1 . ASN 24 24 4592 1 . GLU 25 25 4592 1 . PHE 26 26 4592 1 . TYR 27 27 4592 1 . ALA 28 28 4592 1 stop_ save_ save_PT5 _Entity.Sf_category entity _Entity.Sf_framecode PT5 _Entity.Entry_ID 4592 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name PT5 _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID PT5 _Entity.Nonpolymer_comp_label $chem_comp_PT5 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PT5 . 4592 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 4592 _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 $Syndecan_4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4592 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 4592 _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 $Syndecan_4 . 'not reported' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4592 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PT5 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PT5 _Chem_comp.Entry_ID 4592 _Chem_comp.ID PT5 _Chem_comp.Provenance . _Chem_comp.Name '(1S)-2-{[(R)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (8E,11E)-icosa-5,8,11,14-tetraenoate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code PT5 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2009-04-22 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PT5 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 'Phosphatidylinositol 4,5-bisphosphate; PtdIns(4,5)P2' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C47 H85 O19 P3' _Chem_comp.Formula_weight 1047.088 _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 3GPE _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 14:25:34 2011 ; _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 O=P(OC1C(O)C(O)C(OP(=O)(O)OCC(OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)COC(=O)CCCCCCCCCCCCCCCCC)C(O)C1OP(=O)(O)O)(O)O SMILES ACDLabs 10.04 4592 PT5 CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC SMILES_CANONICAL CACTVS 3.341 4592 PT5 CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC SMILES CACTVS 3.341 4592 PT5 CCCCCCCCCCCCCCCCCC(=O)OCC(CO[P@@](=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4592 PT5 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC SMILES 'OpenEye OEToolkits' 1.5.0 4592 PT5 InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11+,19-17+,24-22+,30-28+/t39?,42-,43+,44+,45-,46-,47-/m1/s1 InChI InChI 1.03 4592 PT5 CNWINRVXAYPOMW-IJHFYCNNSA-N InChIKey InChI 1.03 4592 PT5 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 '(1S)-2-{[(R)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (8E,11E)-icosa-5,8,11,14-tetraenoate' 'SYSTEMATIC NAME' ACDLabs 10.04 4592 PT5 '[1-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-3-octadecanoyloxy-propan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4592 PT5 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 O12 . O12 . . O . . N 0 . . . . no no . . . . 31.018 . -20.485 . 20.636 . -0.792 -4.402 1.713 1 . 4592 PT5 P1 . P1 . . P . . R 0 . . . . no no . . . . 29.905 . -21.488 . 20.450 . 0.108 -3.252 2.391 2 . 4592 PT5 O13 . O13 . . O . . N 0 . . . . no no . . . . 28.694 . -21.448 . 21.350 . -0.808 -1.966 2.700 3 . 4592 PT5 O11 . O11 . . O . . N 0 . . . . no no . . . . 29.400 . -21.399 . 18.926 . 0.688 -3.760 3.654 4 . 4592 PT5 O6 . O6 . . O . . N 0 . . . . no no . . . . 31.280 . -21.936 . 17.948 . 1.053 -4.465 -0.911 5 . 4592 PT5 O1 . O1 . . O . . N 0 . . . . no no . . . . 30.537 . -22.966 . 20.523 . 1.294 -2.837 1.385 6 . 4592 PT5 C1 . C1 . . C . . R 0 . . . . no no . . . . 31.490 . -23.397 . 19.553 . 2.339 -3.733 1.000 7 . 4592 PT5 C6 . C6 . . C . . S 0 . . . . no no . . . . 32.152 . -22.181 . 18.915 . 2.315 -3.922 -0.518 8 . 4592 PT5 C2 . C2 . . C . . R 0 . . . . no no . . . . 32.518 . -24.299 . 20.226 . 3.690 -3.152 1.421 9 . 4592 PT5 O2 . O2 . . O . . N 0 . . . . no no . . . . 33.022 . -23.657 . 21.403 . 3.886 -1.890 0.780 10 . 4592 PT5 C3 . C3 . . C . . S 0 . . . . no no . . . . 33.676 . -24.616 . 19.286 . 4.808 -4.112 1.009 11 . 4592 PT5 O3 . O3 . . O . . N 0 . . . . no no . . . . 34.876 . -24.015 . 19.786 . 6.070 -3.569 1.402 12 . 4592 PT5 C4 . C4 . . C . . R 0 . . . . no no . . . . 33.398 . -24.105 . 17.877 . 4.785 -4.301 -0.509 13 . 4592 PT5 O4 . O4 . . O . . N 0 . . . . no no . . . . 32.238 . -24.752 . 17.356 . 5.829 -5.198 -0.894 14 . 4592 PT5 P4 . P4 . . P . . N 0 . . . . no no . . . . 31.492 . -24.162 . 16.056 . 7.015 -4.782 -1.900 15 . 4592 PT5 O41 . O41 . . O . . N 0 . . . . no no . . . . 31.704 . -22.670 . 16.160 . 6.401 -4.480 -3.358 16 . 4592 PT5 O42 . O42 . . O . . N 0 . . . . no no . . . . 32.210 . -24.815 . 14.897 . 7.693 -3.569 -1.390 17 . 4592 PT5 O43 . O43 . . O . . N 0 . . . . no no . . . . 30.057 . -24.602 . 16.226 . 8.078 -5.987 -2.004 18 . 4592 PT5 C5 . C5 . . C . . R 0 . . . . no no . . . . 33.180 . -22.596 . 17.869 . 3.433 -4.882 -0.930 19 . 4592 PT5 O5 . O5 . . O . . N 0 . . . . no no . . . . 34.414 . -21.929 . 18.124 . 3.411 -5.059 -2.348 20 . 4592 PT5 P5 . P5 . . P . . N 0 . . . . no no . . . . 34.664 . -20.440 . 17.564 . 3.194 -6.492 -3.049 21 . 4592 PT5 O52 . O52 . . O . . N 0 . . . . no no . . . . 36.000 . -20.049 . 18.150 . 3.357 -6.338 -4.644 22 . 4592 PT5 O51 . O51 . . O . . N 0 . . . . no no . . . . 34.668 . -20.612 . 16.063 . 4.202 -7.448 -2.540 23 . 4592 PT5 O53 . O53 . . O . . N 0 . . . . no no . . . . 33.494 . -19.647 . 18.097 . 1.717 -7.037 -2.711 24 . 4592 PT5 C7 . C7 . . C . . N 0 . . . . no no . . . . 27.385 . -21.347 . 20.783 . -1.883 -1.984 3.642 25 . 4592 PT5 C8 . C8 . . C . . S 0 . . . . no no . . . . 26.194 . -20.383 . 20.625 . -2.542 -0.604 3.691 26 . 4592 PT5 C9 . C9 . . C . . N 0 . . . . no no . . . . 25.561 . -21.750 . 20.940 . -1.482 0.456 3.996 27 . 4592 PT5 O16 . O16 . . O . . N 0 . . . . no no . . . . 25.089 . -19.488 . 20.478 . -3.159 -0.316 2.409 28 . 4592 PT5 C10 . C10 . . C . . N 0 . . . . no no . . . . 23.983 . -18.593 . 20.331 . -4.437 -0.695 2.249 29 . 4592 PT5 O17 . O17 . . O . . N 0 . . . . no no . . . . 23.078 . -19.668 . 20.595 . -5.020 -1.248 3.151 30 . 4592 PT5 O18 . O18 . . O . . N 0 . . . . no no . . . . 24.151 . -21.513 . 20.945 . -0.408 0.361 3.023 31 . 4592 PT5 C11 . C11 . . C . . N 0 . . . . no no . . . . 22.848 . -20.927 . 20.871 . 0.609 1.228 3.151 32 . 4592 PT5 O19 . O19 . . O . . N 0 . . . . no no . . . . 22.260 . -22.197 . 21.164 . 0.602 2.039 4.047 33 . 4592 PT5 C12 . C12 . . C . . N 0 . . . . no no . . . . 23.086 . -17.362 . 20.105 . -5.144 -0.429 0.945 34 . 4592 PT5 C13 . C13 . . C . . N 0 . . . . no no . . . . 21.895 . -16.398 . 19.947 . -6.578 -0.956 1.026 35 . 4592 PT5 C14 . C14 . . C . . N 0 . . . . no no . . . . 22.144 . -14.914 . 19.622 . -7.296 -0.687 -0.298 36 . 4592 PT5 C15 . C15 . . C . . N 0 . . . . no no . . . . 20.742 . -14.282 . 19.542 . -8.709 -1.205 -0.218 37 . 4592 PT5 C16 . C16 . . C . . N 0 . . . . no no . . . . 20.991 . -12.798 . 19.217 . -9.715 -0.406 -0.471 38 . 4592 PT5 C17 . C17 . . C . . N 0 . . . . no no . . . . 19.551 . -13.318 . 19.384 . -11.128 -0.925 -0.391 39 . 4592 PT5 C18 . C18 . . C . . N 0 . . . . no no . . . . 18.653 . -12.088 . 19.158 . -11.927 -0.064 0.554 40 . 4592 PT5 C19 . C19 . . C . . N 0 . . . . no no . . . . 17.122 . -12.225 . 19.247 . -13.042 0.492 0.149 41 . 4592 PT5 C20 . C20 . . C . . N 0 . . . . no no . . . . 16.970 . -10.725 . 18.934 . -13.840 1.353 1.093 42 . 4592 PT5 C21 . C21 . . C . . N 0 . . . . no no . . . . 15.530 . -11.245 . 19.101 . -14.063 2.708 0.471 43 . 4592 PT5 C22 . C22 . . C . . N 0 . . . . no no . . . . 14.632 . -10.015 . 18.875 . -15.279 3.178 0.342 44 . 4592 PT5 C23 . C23 . . C . . N 0 . . . . no no . . . . 13.193 . -10.535 . 19.042 . -15.502 4.532 -0.280 45 . 4592 PT5 C24 . C24 . . C . . N 0 . . . . no no . . . . 12.649 . -9.122 . 18.763 . -16.459 4.403 -1.436 46 . 4592 PT5 C25 . C25 . . C . . N 0 . . . . no no . . . . 11.209 . -9.642 . 18.929 . -17.546 5.134 -1.471 47 . 4592 PT5 C26 . C26 . . C . . N 0 . . . . no no . . . . 11.057 . -8.142 . 18.617 . -18.504 5.005 -2.627 48 . 4592 PT5 C27 . C27 . . C . . N 0 . . . . no no . . . . 9.617 . -8.663 . 18.784 . -19.904 4.689 -2.097 49 . 4592 PT5 C28 . C28 . . C . . N 0 . . . . no no . . . . 9.074 . -7.249 . 18.505 . -20.876 4.558 -3.271 50 . 4592 PT5 C29 . C29 . . C . . N 0 . . . . no no . . . . 7.634 . -7.770 . 18.671 . -22.277 4.243 -2.741 51 . 4592 PT5 C30 . C30 . . C . . N 0 . . . . no no . . . . 7.090 . -6.356 . 18.392 . -23.249 4.112 -3.914 52 . 4592 PT5 C31 . C31 . . C . . N 0 . . . . no no . . . . 21.658 . -19.963 . 20.713 . 1.759 1.190 2.178 53 . 4592 PT5 C32 . C32 . . C . . N 0 . . . . no no . . . . 20.127 . -20.100 . 20.802 . 2.774 2.274 2.545 54 . 4592 PT5 C33 . C33 . . C . . N 0 . . . . no no . . . . 19.583 . -18.686 . 20.523 . 3.941 2.235 1.557 55 . 4592 PT5 C34 . C34 . . C . . N 0 . . . . no no . . . . 18.052 . -18.823 . 20.612 . 4.957 3.319 1.924 56 . 4592 PT5 C35 . C35 . . C . . N 0 . . . . no no . . . . 17.508 . -17.410 . 20.333 . 6.124 3.279 0.936 57 . 4592 PT5 C36 . C36 . . C . . N 0 . . . . no no . . . . 16.068 . -17.930 . 20.500 . 7.140 4.363 1.303 58 . 4592 PT5 C37 . C37 . . C . . N 0 . . . . no no . . . . 15.171 . -16.700 . 20.274 . 8.307 4.324 0.315 59 . 4592 PT5 C38 . C38 . . C . . N 0 . . . . no no . . . . 13.639 . -16.837 . 20.362 . 9.323 5.408 0.683 60 . 4592 PT5 C39 . C39 . . C . . N 0 . . . . no no . . . . 13.096 . -15.423 . 20.083 . 10.490 5.369 -0.306 61 . 4592 PT5 C40 . C40 . . C . . N 0 . . . . no no . . . . 11.564 . -15.560 . 20.173 . 11.506 6.453 0.062 62 . 4592 PT5 C41 . C41 . . C . . N 0 . . . . no no . . . . 10.667 . -14.330 . 19.946 . 12.673 6.414 -0.927 63 . 4592 PT5 C42 . C42 . . C . . N 0 . . . . no no . . . . 9.148 . -14.074 . 19.951 . 13.689 7.498 -0.559 64 . 4592 PT5 C43 . C43 . . C . . N 0 . . . . no no . . . . 7.958 . -13.110 . 19.793 . 14.856 7.459 -1.547 65 . 4592 PT5 C44 . C44 . . C . . N 0 . . . . no no . . . . 6.518 . -13.631 . 19.960 . 15.872 8.542 -1.180 66 . 4592 PT5 C45 . C45 . . C . . N 0 . . . . no no . . . . 5.974 . -12.217 . 19.681 . 17.039 8.503 -2.168 67 . 4592 PT5 C46 . C46 . . C . . N 0 . . . . no no . . . . 4.443 . -12.354 . 19.770 . 18.055 9.587 -1.801 68 . 4592 PT5 C47 . C47 . . C . . N 0 . . . . no no . . . . 4.291 . -10.854 . 19.457 . 19.222 9.548 -2.789 69 . 4592 PT5 HO12 . HO12 . . H . . N 0 . . . . no no . . . . 31.399 . -20.274 . 19.792 . -1.205 -4.139 0.879 70 . 4592 PT5 HO6 . HO6 . . H . . N 0 . . . . no no . . . . 30.406 . -21.877 . 18.316 . 0.297 -3.908 -0.681 71 . 4592 PT5 H1 . H1 . . H . . N 0 . . . . no no . . . . 30.992 . -23.971 . 18.758 . 2.189 -4.696 1.488 72 . 4592 PT5 H6 . H6 . . H . . N 0 . . . . no no . . . . 32.481 . -21.484 . 19.700 . 2.465 -2.960 -1.007 73 . 4592 PT5 H2 . H2 . . H . . N 0 . . . . no no . . . . 32.022 . -25.244 . 20.494 . 3.707 -3.017 2.502 74 . 4592 PT5 HO2 . HO2 . . H . . N 0 . . . . no no . . . . 33.134 . -24.301 . 22.092 . 4.725 -1.462 1.001 75 . 4592 PT5 H3 . H3 . . H . . N 0 . . . . no no . . . . 33.794 . -25.709 . 19.239 . 4.659 -5.075 1.497 76 . 4592 PT5 HO3 . HO3 . . H . . N 0 . . . . no no . . . . 35.486 . -23.882 . 19.070 . 6.156 -3.422 2.354 77 . 4592 PT5 H4 . H4 . . H . . N 0 . . . . no no . . . . 34.273 . -24.332 . 17.250 . 4.934 -3.338 -0.998 78 . 4592 PT5 HO41 . HO41 . . H . . N 0 . . . . no no . . . . 31.749 . -22.419 . 17.075 . 5.941 -5.233 -3.754 79 . 4592 PT5 HO43 . HO43 . . H . . N 0 . . . . no no . . . . 29.861 . -24.694 . 17.151 . 8.821 -5.806 -2.595 80 . 4592 PT5 H5 . H5 . . H . . N 0 . . . . no no . . . . 32.799 . -22.312 . 16.877 . 3.284 -5.845 -0.441 81 . 4592 PT5 HO52 . HO52 . . H . . N 0 . . . . no no . . . . 36.640 . -19.967 . 17.453 . 3.239 -7.164 -5.133 82 . 4592 PT5 HO53 . HO53 . . H . . N 0 . . . . no no . . . . 33.620 . -19.481 . 19.024 . 1.005 -6.458 -3.016 83 . 4592 PT5 H15 . H15 . . H . . N 0 . . . . no no . . . . 27.630 . -21.513 . 19.723 . -2.620 -2.727 3.338 84 . 4592 PT5 H16 . H16 . . H . . N 0 . . . . no no . . . . 26.920 . -21.862 . 21.636 . -1.497 -2.238 4.629 85 . 4592 PT5 H17 . H17 . . H . . N 0 . . . . no no . . . . 26.646 . -19.406 . 20.400 . -3.303 -0.592 4.472 86 . 4592 PT5 H18 . H18 . . H . . N 0 . . . . no no . . . . 25.833 . -22.495 . 20.178 . -1.933 1.447 3.944 87 . 4592 PT5 H19 . H19 . . H . . N 0 . . . . no no . . . . 25.913 . -22.155 . 21.900 . -1.081 0.292 4.997 88 . 4592 PT5 H20 . H20 . . H . . N 0 . . . . no no . . . . 23.526 . -16.798 . 20.941 . -5.161 0.644 0.753 89 . 4592 PT5 H21 . H21 . . H . . N 0 . . . . no no . . . . 22.830 . -17.778 . 19.119 . -4.617 -0.935 0.136 90 . 4592 PT5 H22 . H22 . . H . . N 0 . . . . no no . . . . 21.289 . -16.794 . 19.119 . -6.561 -2.029 1.218 91 . 4592 PT5 H23 . H23 . . H . . N 0 . . . . no no . . . . 21.447 . -16.372 . 20.951 . -7.106 -0.451 1.835 92 . 4592 PT5 H24 . H24 . . H . . N 0 . . . . no no . . . . 22.748 . -14.435 . 20.407 . -7.313 0.386 -0.490 93 . 4592 PT5 H25 . H25 . . H . . N 0 . . . . no no . . . . 22.706 . -14.787 . 18.685 . -6.769 -1.192 -1.107 94 . 4592 PT5 H26 . H26 . . H . . N 0 . . . . no no . . . . 19.791 . -14.773 . 19.683 . -8.891 -2.236 0.048 95 . 4592 PT5 H27 . H27 . . H . . N 0 . . . . no no . . . . 21.675 . -11.986 . 19.018 . -9.533 0.625 -0.736 96 . 4592 PT5 H28 . H28 . . H . . N 0 . . . . no no . . . . 19.330 . -14.107 . 18.650 . -11.582 -0.896 -1.381 97 . 4592 PT5 H29 . H29 . . H . . N 0 . . . . no no . . . . 19.389 . -13.768 . 20.375 . -11.118 -1.952 -0.026 98 . 4592 PT5 H30 . H30 . . H . . N 0 . . . . no no . . . . 19.097 . -11.129 . 18.937 . -11.580 0.094 1.564 99 . 4592 PT5 H31 . H31 . . H . . N 0 . . . . no no . . . . 16.438 . -13.037 . 19.446 . -13.388 0.334 -0.862 100 . 4592 PT5 H32 . H32 . . H . . N 0 . . . . no no . . . . 17.400 . -9.933 . 19.565 . -14.803 0.881 1.289 101 . 4592 PT5 H33 . H33 . . H . . N 0 . . . . no no . . . . 17.395 . -10.161 . 18.090 . -13.295 1.469 2.030 102 . 4592 PT5 H34 . H34 . . H . . N 0 . . . . no no . . . . 15.218 . -12.254 . 19.328 . -13.220 3.292 0.132 103 . 4592 PT5 H35 . H35 . . H . . N 0 . . . . no no . . . . 14.944 . -9.006 . 18.648 . -16.122 2.594 0.681 104 . 4592 PT5 H36 . H36 . . H . . N 0 . . . . no no . . . . 12.874 . -11.330 . 18.352 . -15.920 5.209 0.465 105 . 4592 PT5 H37 . H37 . . H . . N 0 . . . . no no . . . . 12.901 . -11.068 . 19.959 . -14.551 4.928 -0.637 106 . 4592 PT5 H38 . H38 . . H . . N 0 . . . . no no . . . . 13.093 . -8.163 . 18.542 . -16.250 3.708 -2.236 107 . 4592 PT5 H39 . H39 . . H . . N 0 . . . . no no . . . . 10.640 . -10.535 . 19.140 . -17.756 5.829 -0.671 108 . 4592 PT5 H40 . H40 . . H . . N 0 . . . . no no . . . . 11.486 . -7.351 . 19.249 . -18.529 5.941 -3.185 109 . 4592 PT5 H41 . H41 . . H . . N 0 . . . . no no . . . . 11.481 . -7.577 . 17.774 . -18.174 4.199 -3.284 110 . 4592 PT5 H42 . H42 . . H . . N 0 . . . . no no . . . . 9.298 . -9.458 . 18.094 . -19.879 3.753 -1.539 111 . 4592 PT5 H43 . H43 . . H . . N 0 . . . . no no . . . . 9.325 . -9.196 . 19.701 . -20.234 5.495 -1.440 112 . 4592 PT5 H44 . H44 . . H . . N 0 . . . . no no . . . . 9.393 . -6.454 . 19.196 . -20.901 5.495 -3.828 113 . 4592 PT5 H45 . H45 . . H . . N 0 . . . . no no . . . . 9.367 . -6.715 . 17.589 . -20.547 3.753 -3.927 114 . 4592 PT5 H46 . H46 . . H . . N 0 . . . . no no . . . . 7.316 . -8.565 . 17.980 . -22.252 3.307 -2.183 115 . 4592 PT5 H47 . H47 . . H . . N 0 . . . . no no . . . . 7.342 . -8.303 . 19.588 . -22.606 5.049 -2.084 116 . 4592 PT5 H48 . H48 . . H . . N 0 . . . . no no . . . . 6.960 . -5.818 . 19.343 . -23.274 5.048 -4.472 117 . 4592 PT5 H49 . H49 . . H . . N 0 . . . . no no . . . . 7.801 . -5.809 . 17.755 . -22.919 3.307 -4.571 118 . 4592 PT5 H50 . H50 . . H . . N 0 . . . . no no . . . . 6.120 . -6.431 . 17.878 . -24.247 3.888 -3.537 119 . 4592 PT5 H51 . H51 . . H . . N 0 . . . . no no . . . . 21.862 . -19.225 . 21.503 . 2.239 0.212 2.221 120 . 4592 PT5 H52 . H52 . . H . . N 0 . . . . no no . . . . 21.703 . -19.908 . 19.615 . 1.387 1.367 1.169 121 . 4592 PT5 H53 . H53 . . H . . N 0 . . . . no no . . . . 19.752 . -20.820 . 20.060 . 2.294 3.251 2.502 122 . 4592 PT5 H54 . H54 . . H . . N 0 . . . . no no . . . . 19.804 . -20.478 . 21.783 . 3.146 2.096 3.554 123 . 4592 PT5 H55 . H55 . . H . . N 0 . . . . no no . . . . 19.958 . -17.966 . 21.265 . 4.422 1.257 1.600 124 . 4592 PT5 H56 . H56 . . H . . N 0 . . . . no no . . . . 19.906 . -18.308 . 19.542 . 3.570 2.412 0.548 125 . 4592 PT5 H57 . H57 . . H . . N 0 . . . . no no . . . . 17.677 . -19.543 . 19.870 . 4.477 4.296 1.881 126 . 4592 PT5 H58 . H58 . . H . . N 0 . . . . no no . . . . 17.730 . -19.201 . 21.593 . 5.329 3.141 2.933 127 . 4592 PT5 H59 . H59 . . H . . N 0 . . . . no no . . . . 17.827 . -16.615 . 21.023 . 6.605 2.302 0.980 128 . 4592 PT5 H60 . H60 . . H . . N 0 . . . . no no . . . . 17.800 . -16.877 . 19.416 . 5.753 3.457 -0.073 129 . 4592 PT5 H61 . H61 . . H . . N 0 . . . . no no . . . . 15.847 . -18.719 . 19.766 . 6.660 5.341 1.260 130 . 4592 PT5 H62 . H62 . . H . . N 0 . . . . no no . . . . 15.906 . -18.380 . 21.490 . 7.512 4.186 2.312 131 . 4592 PT5 H63 . H63 . . H . . N 0 . . . . no no . . . . 15.457 . -15.969 . 21.044 . 8.788 3.347 0.359 132 . 4592 PT5 H64 . H64 . . H . . N 0 . . . . no no . . . . 15.348 . -16.440 . 19.220 . 7.936 4.502 -0.694 133 . 4592 PT5 H65 . H65 . . H . . N 0 . . . . no no . . . . 13.264 . -17.557 . 19.619 . 8.843 6.386 0.639 134 . 4592 PT5 H66 . H66 . . H . . N 0 . . . . no no . . . . 13.316 . -17.216 . 21.343 . 9.695 5.231 1.692 135 . 4592 PT5 H67 . H67 . . H . . N 0 . . . . no no . . . . 13.472 . -14.703 . 20.825 . 10.971 4.391 -0.262 136 . 4592 PT5 H68 . H68 . . H . . N 0 . . . . no no . . . . 13.418 . -15.045 . 19.102 . 10.118 5.547 -1.315 137 . 4592 PT5 H69 . H69 . . H . . N 0 . . . . no no . . . . 11.277 . -16.293 . 19.404 . 11.026 7.430 0.018 138 . 4592 PT5 H70 . H70 . . H . . N 0 . . . . no no . . . . 11.388 . -15.819 . 21.228 . 11.878 6.275 1.071 139 . 4592 PT5 H71 . H71 . . H . . N 0 . . . . no no . . . . 11.010 . -13.654 . 20.743 . 13.154 5.436 -0.883 140 . 4592 PT5 H72 . H72 . . H . . N 0 . . . . no no . . . . 10.781 . -14.307 . 18.852 . 12.301 6.591 -1.936 141 . 4592 PT5 H73 . H73 . . H . . N 0 . . . . no no . . . . 8.880 . -14.771 . 19.143 . 13.209 8.475 -0.603 142 . 4592 PT5 H74 . H74 . . H . . N 0 . . . . no no . . . . 9.187 . -13.851 . 21.028 . 14.061 7.320 0.450 143 . 4592 PT5 H75 . H75 . . H . . N 0 . . . . no no . . . . 8.092 . -12.332 . 20.559 . 15.337 6.481 -1.504 144 . 4592 PT5 H76 . H76 . . H . . N 0 . . . . no no . . . . 8.005 . -12.811 . 18.736 . 14.484 7.636 -2.556 145 . 4592 PT5 H77 . H77 . . H . . N 0 . . . . no no . . . . 6.199 . -14.426 . 19.270 . 15.392 9.520 -1.224 146 . 4592 PT5 H78 . H78 . . H . . N 0 . . . . no no . . . . 6.226 . -14.164 . 20.877 . 16.244 8.365 -0.171 147 . 4592 PT5 H79 . H79 . . H . . N 0 . . . . no no . . . . 6.349 . -11.497 . 20.423 . 17.520 7.526 -2.125 148 . 4592 PT5 H80 . H80 . . H . . N 0 . . . . no no . . . . 6.297 . -11.839 . 18.700 . 16.667 8.681 -3.177 149 . 4592 PT5 H81 . H81 . . H . . N 0 . . . . no no . . . . 3.970 . -13.054 . 19.066 . 17.575 10.565 -1.844 150 . 4592 PT5 H82 . H82 . . H . . N 0 . . . . no no . . . . 3.978 . -12.780 . 20.671 . 18.427 9.410 -0.792 151 . 4592 PT5 H83 . H83 . . H . . N 0 . . . . no no . . . . 4.255 . -10.285 . 20.397 . 19.702 8.571 -2.746 152 . 4592 PT5 H84 . H84 . . H . . N 0 . . . . no no . . . . 5.149 . -10.516 . 18.857 . 18.850 9.726 -3.798 153 . 4592 PT5 H85 . H85 . . H . . N 0 . . . . no no . . . . 3.361 . -10.690 . 18.893 . 19.946 10.320 -2.527 154 . 4592 PT5 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 O12 no N 1 . 4592 PT5 2 . SING P1 O1 no N 2 . 4592 PT5 3 . SING P1 O13 no N 3 . 4592 PT5 4 . SING O13 C7 no N 4 . 4592 PT5 5 . DOUB O11 P1 no N 5 . 4592 PT5 6 . SING O6 C6 no N 6 . 4592 PT5 7 . SING C1 O1 no N 7 . 4592 PT5 8 . SING C1 C2 no N 8 . 4592 PT5 9 . SING C6 C1 no N 9 . 4592 PT5 10 . SING C2 O2 no N 10 . 4592 PT5 11 . SING C3 C2 no N 11 . 4592 PT5 12 . SING C3 O3 no N 12 . 4592 PT5 13 . SING C4 C3 no N 13 . 4592 PT5 14 . SING O4 C4 no N 14 . 4592 PT5 15 . SING P4 O4 no N 15 . 4592 PT5 16 . SING P4 O41 no N 16 . 4592 PT5 17 . SING P4 O43 no N 17 . 4592 PT5 18 . DOUB O42 P4 no N 18 . 4592 PT5 19 . SING C5 C6 no N 19 . 4592 PT5 20 . SING C5 C4 no N 20 . 4592 PT5 21 . SING C5 O5 no N 21 . 4592 PT5 22 . SING P5 O5 no N 22 . 4592 PT5 23 . SING P5 O53 no N 23 . 4592 PT5 24 . SING P5 O52 no N 24 . 4592 PT5 25 . DOUB O51 P5 no N 25 . 4592 PT5 26 . SING C7 C8 no N 26 . 4592 PT5 27 . SING C8 C9 no N 27 . 4592 PT5 28 . SING C8 O16 no N 28 . 4592 PT5 29 . SING O16 C10 no N 29 . 4592 PT5 30 . DOUB C10 O17 no N 30 . 4592 PT5 31 . SING C9 O18 no N 31 . 4592 PT5 32 . SING O18 C11 no N 32 . 4592 PT5 33 . DOUB C11 O19 no N 33 . 4592 PT5 34 . SING C10 C12 no N 34 . 4592 PT5 35 . SING C12 C13 no N 35 . 4592 PT5 36 . SING C13 C14 no N 36 . 4592 PT5 37 . SING C14 C15 no N 37 . 4592 PT5 38 . DOUB C15 C16 no N 38 . 4592 PT5 39 . SING C16 C17 no N 39 . 4592 PT5 40 . SING C17 C18 no N 40 . 4592 PT5 41 . DOUB C18 C19 no N 41 . 4592 PT5 42 . SING C19 C20 no N 42 . 4592 PT5 43 . SING C20 C21 no N 43 . 4592 PT5 44 . DOUB C21 C22 no N 44 . 4592 PT5 45 . SING C22 C23 no N 45 . 4592 PT5 46 . SING C23 C24 no N 46 . 4592 PT5 47 . DOUB C24 C25 no N 47 . 4592 PT5 48 . SING C25 C26 no N 48 . 4592 PT5 49 . SING C26 C27 no N 49 . 4592 PT5 50 . SING C27 C28 no N 50 . 4592 PT5 51 . SING C28 C29 no N 51 . 4592 PT5 52 . SING C29 C30 no N 52 . 4592 PT5 53 . SING C11 C31 no N 53 . 4592 PT5 54 . SING C31 C32 no N 54 . 4592 PT5 55 . SING C32 C33 no N 55 . 4592 PT5 56 . SING C33 C34 no N 56 . 4592 PT5 57 . SING C34 C35 no N 57 . 4592 PT5 58 . SING C35 C36 no N 58 . 4592 PT5 59 . SING C36 C37 no N 59 . 4592 PT5 60 . SING C37 C38 no N 60 . 4592 PT5 61 . SING C38 C39 no N 61 . 4592 PT5 62 . SING C39 C40 no N 62 . 4592 PT5 63 . SING C40 C41 no N 63 . 4592 PT5 64 . SING C41 C42 no E 64 . 4592 PT5 65 . SING C42 C43 no N 65 . 4592 PT5 66 . SING C43 C44 no N 66 . 4592 PT5 67 . SING C44 C45 no N 67 . 4592 PT5 68 . SING C45 C46 no N 68 . 4592 PT5 69 . SING C46 C47 no N 69 . 4592 PT5 70 . SING O12 HO12 no N 70 . 4592 PT5 71 . SING O6 HO6 no E 71 . 4592 PT5 72 . SING C1 H1 no N 72 . 4592 PT5 73 . SING C6 H6 no N 73 . 4592 PT5 74 . SING C2 H2 no N 74 . 4592 PT5 75 . SING O2 HO2 no N 75 . 4592 PT5 76 . SING C3 H3 no N 76 . 4592 PT5 77 . SING O3 HO3 no N 77 . 4592 PT5 78 . SING C4 H4 no E 78 . 4592 PT5 79 . SING O41 HO41 no N 79 . 4592 PT5 80 . SING O43 HO43 no N 80 . 4592 PT5 81 . SING C5 H5 no N 81 . 4592 PT5 82 . SING O52 HO52 no N 82 . 4592 PT5 83 . SING O53 HO53 no N 83 . 4592 PT5 84 . SING C7 H15 no N 84 . 4592 PT5 85 . SING C7 H16 no E 85 . 4592 PT5 86 . SING C8 H17 no N 86 . 4592 PT5 87 . SING C9 H18 no N 87 . 4592 PT5 88 . SING C9 H19 no N 88 . 4592 PT5 89 . SING C12 H20 no N 89 . 4592 PT5 90 . SING C12 H21 no N 90 . 4592 PT5 91 . SING C13 H22 no N 91 . 4592 PT5 92 . SING C13 H23 no N 92 . 4592 PT5 93 . SING C14 H24 no N 93 . 4592 PT5 94 . SING C14 H25 no N 94 . 4592 PT5 95 . SING C15 H26 no N 95 . 4592 PT5 96 . SING C16 H27 no N 96 . 4592 PT5 97 . SING C17 H28 no N 97 . 4592 PT5 98 . SING C17 H29 no N 98 . 4592 PT5 99 . SING C18 H30 no N 99 . 4592 PT5 100 . SING C19 H31 no N 100 . 4592 PT5 101 . SING C20 H32 no N 101 . 4592 PT5 102 . SING C20 H33 no N 102 . 4592 PT5 103 . SING C21 H34 no N 103 . 4592 PT5 104 . SING C22 H35 no N 104 . 4592 PT5 105 . SING C23 H36 no N 105 . 4592 PT5 106 . SING C23 H37 no N 106 . 4592 PT5 107 . SING C24 H38 no N 107 . 4592 PT5 108 . SING C25 H39 no N 108 . 4592 PT5 109 . SING C26 H40 no N 109 . 4592 PT5 110 . SING C26 H41 no N 110 . 4592 PT5 111 . SING C27 H42 no N 111 . 4592 PT5 112 . SING C27 H43 no N 112 . 4592 PT5 113 . SING C28 H44 no N 113 . 4592 PT5 114 . SING C28 H45 no N 114 . 4592 PT5 115 . SING C29 H46 no N 115 . 4592 PT5 116 . SING C29 H47 no N 116 . 4592 PT5 117 . SING C30 H48 no N 117 . 4592 PT5 118 . SING C30 H49 no N 118 . 4592 PT5 119 . SING C30 H50 no N 119 . 4592 PT5 120 . SING C31 H51 no N 120 . 4592 PT5 121 . SING C31 H52 no N 121 . 4592 PT5 122 . SING C32 H53 no N 122 . 4592 PT5 123 . SING C32 H54 no N 123 . 4592 PT5 124 . SING C33 H55 no N 124 . 4592 PT5 125 . SING C33 H56 no N 125 . 4592 PT5 126 . SING C34 H57 no N 126 . 4592 PT5 127 . SING C34 H58 no N 127 . 4592 PT5 128 . SING C35 H59 no N 128 . 4592 PT5 129 . SING C35 H60 no N 129 . 4592 PT5 130 . SING C36 H61 no N 130 . 4592 PT5 131 . SING C36 H62 no N 131 . 4592 PT5 132 . SING C37 H63 no N 132 . 4592 PT5 133 . SING C37 H64 no N 133 . 4592 PT5 134 . SING C38 H65 no N 134 . 4592 PT5 135 . SING C38 H66 no N 135 . 4592 PT5 136 . SING C39 H67 no N 136 . 4592 PT5 137 . SING C39 H68 no N 137 . 4592 PT5 138 . SING C40 H69 no N 138 . 4592 PT5 139 . SING C40 H70 no N 139 . 4592 PT5 140 . SING C41 H71 no N 140 . 4592 PT5 141 . SING C41 H72 no N 141 . 4592 PT5 142 . SING C42 H73 no N 142 . 4592 PT5 143 . SING C42 H74 no N 143 . 4592 PT5 144 . SING C43 H75 no N 144 . 4592 PT5 145 . SING C43 H76 no N 145 . 4592 PT5 146 . SING C44 H77 no N 146 . 4592 PT5 147 . SING C44 H78 no N 147 . 4592 PT5 148 . SING C45 H79 no N 148 . 4592 PT5 149 . SING C45 H80 no N 149 . 4592 PT5 150 . SING C46 H81 no N 150 . 4592 PT5 151 . SING C46 H82 no N 151 . 4592 PT5 152 . SING C47 H83 no N 152 . 4592 PT5 153 . SING C47 H84 no N 153 . 4592 PT5 154 . SING C47 H85 no N 154 . 4592 PT5 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4592 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Syndecan 4' . . . 1 $Syndecan_4 . . . 2 4 mM . . . . 4592 1 2 PIP2 . . . 2 $PT5 . . . 0.5 1 mM . . . . 4592 1 3 'phosphate buffer' . . . . . . . 50 . . mM . . . . 4592 1 4 H2O . . . . . . . 90 . . % . . . . 4592 1 5 D2O . . . . . . . 10 . . % . . . . 4592 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4592 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Syndecan 4' . . . 1 $Syndecan_4 . . . 2 4 mM . . . . 4592 2 2 PIP2 . . . 2 $PT5 . . . 0.5 1 mM . . . . 4592 2 3 'phosphate buffer' . . . . . . . 50 . . mM . . . . 4592 2 4 D2O . . . . . . . 100 . . % . . . . 4592 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4592 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 . n/a 4592 1 temperature 298 . K 4592 1 'ionic strength' 50 . mM 4592 1 pressure 1 . atm 4592 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 4592 _Software.ID 1 _Software.Name XWINNMR _Software.Version 2.5 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection' 4592 1 'data processing' 4592 1 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 4592 _Software.ID 2 _Software.Name Sparky _Software.Version 3.6 _Software.Details 'James, T.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 4592 2 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4592 _Software.ID 3 _Software.Name X-PLOR _Software.Version 3.851 _Software.Details 'Brunger, A.T' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 4592 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4592 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4592 _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 NMR_spectrometer Bruker DRX . 500 . . . 4592 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 4592 _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 NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4592 1 2 'DQF COSY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4592 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4592 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4592 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 'DQF COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 4592 _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 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 4592 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4592 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 $sample_1 . 4592 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 1 1 ARG HA H 1 3.90 . . . . . . . . . . . 4592 1 2 . 1 1 1 1 ARG HB2 H 1 1.83 . . . . . . . . . . . 4592 1 3 . 1 1 1 1 ARG HB3 H 1 1.83 . . . . . . . . . . . 4592 1 4 . 1 1 1 1 ARG HG2 H 1 1.58 . . . . . . . . . . . 4592 1 5 . 1 1 1 1 ARG HG3 H 1 1.58 . . . . . . . . . . . 4592 1 6 . 1 1 1 1 ARG HD2 H 1 3.24 . . . . . . . . . . . 4592 1 7 . 1 1 1 1 ARG HD3 H 1 3.24 . . . . . . . . . . . 4592 1 8 . 1 1 1 1 ARG HE H 1 3.24 . . . . . . . . . . . 4592 1 9 . 1 1 4 4 LYS H H 1 8.45 . . . . . . . . . . . 4592 1 10 . 1 1 4 4 LYS HA H 1 4.29 . . . . . . . . . . . 4592 1 11 . 1 1 4 4 LYS HB2 H 1 1.74 . . . . . . . . . . . 4592 1 12 . 1 1 4 4 LYS HB3 H 1 1.74 . . . . . . . . . . . 4592 1 13 . 1 1 4 4 LYS HG2 H 1 1.37 . . . . . . . . . . . 4592 1 14 . 1 1 4 4 LYS HG3 H 1 1.37 . . . . . . . . . . . 4592 1 15 . 1 1 5 5 LYS H H 1 8.19 . . . . . . . . . . . 4592 1 16 . 1 1 5 5 LYS HA H 1 4.21 . . . . . . . . . . . 4592 1 17 . 1 1 5 5 LYS HB2 H 1 1.70 . . . . . . . . . . . 4592 1 18 . 1 1 5 5 LYS HB3 H 1 1.70 . . . . . . . . . . . 4592 1 19 . 1 1 5 5 LYS HG2 H 1 1.42 . . . . . . . . . . . 4592 1 20 . 1 1 5 5 LYS HG3 H 1 1.42 . . . . . . . . . . . 4592 1 21 . 1 1 6 6 ASP H H 1 8.37 . . . . . . . . . . . 4592 1 22 . 1 1 6 6 ASP HA H 1 4.80 . . . . . . . . . . . 4592 1 23 . 1 1 6 6 ASP HB2 H 1 2.68 . . . . . . . . . . . 4592 1 24 . 1 1 6 6 ASP HB3 H 1 2.68 . . . . . . . . . . . 4592 1 25 . 1 1 7 7 GLU H H 1 8.35 . . . . . . . . . . . 4592 1 26 . 1 1 7 7 GLU HA H 1 4.26 . . . . . . . . . . . 4592 1 27 . 1 1 7 7 GLU HB2 H 1 1.97 . . . . . . . . . . . 4592 1 28 . 1 1 7 7 GLU HB3 H 1 1.97 . . . . . . . . . . . 4592 1 29 . 1 1 7 7 GLU HG2 H 1 2.24 . . . . . . . . . . . 4592 1 30 . 1 1 7 7 GLU HG3 H 1 2.24 . . . . . . . . . . . 4592 1 31 . 1 1 8 8 GLY H H 1 8.41 . . . . . . . . . . . 4592 1 32 . 1 1 8 8 GLY HA2 H 1 3.91 . . . . . . . . . . . 4592 1 33 . 1 1 8 8 GLY HA3 H 1 3.91 . . . . . . . . . . . 4592 1 34 . 1 1 9 9 SER H H 1 8.03 . . . . . . . . . . . 4592 1 35 . 1 1 9 9 SER HA H 1 4.40 . . . . . . . . . . . 4592 1 36 . 1 1 9 9 SER HB2 H 1 3.79 . . . . . . . . . . . 4592 1 37 . 1 1 9 9 SER HB3 H 1 3.79 . . . . . . . . . . . 4592 1 38 . 1 1 10 10 TYR H H 1 8.17 . . . . . . . . . . . 4592 1 39 . 1 1 10 10 TYR HA H 1 4.75 . . . . . . . . . . . 4592 1 40 . 1 1 10 10 TYR HB2 H 1 2.95 . . . . . . . . . . . 4592 1 41 . 1 1 10 10 TYR HB3 H 1 2.95 . . . . . . . . . . . 4592 1 42 . 1 1 10 10 TYR HD1 H 1 7.06 . . . . . . . . . . . 4592 1 43 . 1 1 10 10 TYR HD2 H 1 7.06 . . . . . . . . . . . 4592 1 44 . 1 1 10 10 TYR HE1 H 1 6.79 . . . . . . . . . . . 4592 1 45 . 1 1 10 10 TYR HE2 H 1 6.79 . . . . . . . . . . . 4592 1 46 . 1 1 11 11 ASP H H 1 7.95 . . . . . . . . . . . 4592 1 47 . 1 1 11 11 ASP HA H 1 4.45 . . . . . . . . . . . 4592 1 48 . 1 1 11 11 ASP HB2 H 1 2.54 . . . . . . . . . . . 4592 1 49 . 1 1 11 11 ASP HB3 H 1 2.66 . . . . . . . . . . . 4592 1 50 . 1 1 12 12 LEU H H 1 8.13 . . . . . . . . . . . 4592 1 51 . 1 1 12 12 LEU HA H 1 4.25 . . . . . . . . . . . 4592 1 52 . 1 1 12 12 LEU HB2 H 1 1.60 . . . . . . . . . . . 4592 1 53 . 1 1 12 12 LEU HB3 H 1 1.60 . . . . . . . . . . . 4592 1 54 . 1 1 12 12 LEU HG H 1 1.60 . . . . . . . . . . . 4592 1 55 . 1 1 12 12 LEU HD11 H 1 0.87 . . . . . . . . . . . 4592 1 56 . 1 1 12 12 LEU HD12 H 1 0.87 . . . . . . . . . . . 4592 1 57 . 1 1 12 12 LEU HD13 H 1 0.87 . . . . . . . . . . . 4592 1 58 . 1 1 12 12 LEU HD21 H 1 0.87 . . . . . . . . . . . 4592 1 59 . 1 1 12 12 LEU HD22 H 1 0.87 . . . . . . . . . . . 4592 1 60 . 1 1 12 12 LEU HD23 H 1 0.87 . . . . . . . . . . . 4592 1 61 . 1 1 13 13 GLY H H 1 8.46 . . . . . . . . . . . 4592 1 62 . 1 1 13 13 GLY HA2 H 1 3.93 . . . . . . . . . . . 4592 1 63 . 1 1 13 13 GLY HA3 H 1 3.93 . . . . . . . . . . . 4592 1 64 . 1 1 14 14 LYS H H 1 7.90 . . . . . . . . . . . 4592 1 65 . 1 1 14 14 LYS HA H 1 4.31 . . . . . . . . . . . 4592 1 66 . 1 1 14 14 LYS HB2 H 1 1.71 . . . . . . . . . . . 4592 1 67 . 1 1 14 14 LYS HB3 H 1 1.71 . . . . . . . . . . . 4592 1 68 . 1 1 14 14 LYS HG2 H 1 1.35 . . . . . . . . . . . 4592 1 69 . 1 1 14 14 LYS HG3 H 1 1.35 . . . . . . . . . . . 4592 1 70 . 1 1 14 14 LYS HD2 H 1 1.60 . . . . . . . . . . . 4592 1 71 . 1 1 14 14 LYS HD3 H 1 1.60 . . . . . . . . . . . 4592 1 72 . 1 1 14 14 LYS HE2 H 1 2.95 . . . . . . . . . . . 4592 1 73 . 1 1 14 14 LYS HE3 H 1 2.95 . . . . . . . . . . . 4592 1 74 . 1 1 15 15 LYS H H 1 8.20 . . . . . . . . . . . 4592 1 75 . 1 1 15 15 LYS HA H 1 4.57 . . . . . . . . . . . 4592 1 76 . 1 1 15 15 LYS HB2 H 1 1.70 . . . . . . . . . . . 4592 1 77 . 1 1 15 15 LYS HB3 H 1 1.70 . . . . . . . . . . . 4592 1 78 . 1 1 15 15 LYS HG2 H 1 1.40 . . . . . . . . . . . 4592 1 79 . 1 1 15 15 LYS HG3 H 1 1.40 . . . . . . . . . . . 4592 1 80 . 1 1 15 15 LYS HD2 H 1 1.65 . . . . . . . . . . . 4592 1 81 . 1 1 15 15 LYS HD3 H 1 1.65 . . . . . . . . . . . 4592 1 82 . 1 1 16 16 PRO HA H 1 4.37 . . . . . . . . . . . 4592 1 83 . 1 1 16 16 PRO HB2 H 1 2.16 . . . . . . . . . . . 4592 1 84 . 1 1 16 16 PRO HB3 H 1 1.70 . . . . . . . . . . . 4592 1 85 . 1 1 16 16 PRO HG2 H 1 1.94 . . . . . . . . . . . 4592 1 86 . 1 1 16 16 PRO HG3 H 1 1.94 . . . . . . . . . . . 4592 1 87 . 1 1 16 16 PRO HD2 H 1 3.75 . . . . . . . . . . . 4592 1 88 . 1 1 16 16 PRO HD3 H 1 3.61 . . . . . . . . . . . 4592 1 89 . 1 1 17 17 ILE H H 1 8.06 . . . . . . . . . . . 4592 1 90 . 1 1 17 17 ILE HA H 1 4.08 . . . . . . . . . . . 4592 1 91 . 1 1 17 17 ILE HB H 1 1.72 . . . . . . . . . . . 4592 1 92 . 1 1 17 17 ILE HG12 H 1 1.06 . . . . . . . . . . . 4592 1 93 . 1 1 17 17 ILE HG13 H 1 1.06 . . . . . . . . . . . 4592 1 94 . 1 1 17 17 ILE HG21 H 1 1.06 . . . . . . . . . . . 4592 1 95 . 1 1 17 17 ILE HG22 H 1 1.06 . . . . . . . . . . . 4592 1 96 . 1 1 17 17 ILE HG23 H 1 1.06 . . . . . . . . . . . 4592 1 97 . 1 1 17 17 ILE HD11 H 1 0.78 . . . . . . . . . . . 4592 1 98 . 1 1 17 17 ILE HD12 H 1 0.78 . . . . . . . . . . . 4592 1 99 . 1 1 17 17 ILE HD13 H 1 0.78 . . . . . . . . . . . 4592 1 100 . 1 1 18 18 TYR H H 1 8.19 . . . . . . . . . . . 4592 1 101 . 1 1 18 18 TYR HA H 1 4.57 . . . . . . . . . . . 4592 1 102 . 1 1 18 18 TYR HB2 H 1 2.95 . . . . . . . . . . . 4592 1 103 . 1 1 18 18 TYR HB3 H 1 2.95 . . . . . . . . . . . 4592 1 104 . 1 1 18 18 TYR HD1 H 1 7.07 . . . . . . . . . . . 4592 1 105 . 1 1 18 18 TYR HD2 H 1 7.07 . . . . . . . . . . . 4592 1 106 . 1 1 18 18 TYR HE1 H 1 6.79 . . . . . . . . . . . 4592 1 107 . 1 1 18 18 TYR HE2 H 1 6.79 . . . . . . . . . . . 4592 1 108 . 1 1 19 19 LYS H H 1 8.50 . . . . . . . . . . . 4592 1 109 . 1 1 19 19 LYS HA H 1 4.30 . . . . . . . . . . . 4592 1 110 . 1 1 19 19 LYS HB2 H 1 1.74 . . . . . . . . . . . 4592 1 111 . 1 1 19 19 LYS HB3 H 1 1.74 . . . . . . . . . . . 4592 1 112 . 1 1 19 19 LYS HG2 H 1 1.32 . . . . . . . . . . . 4592 1 113 . 1 1 19 19 LYS HG3 H 1 1.32 . . . . . . . . . . . 4592 1 114 . 1 1 19 19 LYS HE2 H 1 2.68 . . . . . . . . . . . 4592 1 115 . 1 1 19 19 LYS HE3 H 1 2.68 . . . . . . . . . . . 4592 1 116 . 1 1 20 20 LYS H H 1 8.14 . . . . . . . . . . . 4592 1 117 . 1 1 20 20 LYS HA H 1 4.28 . . . . . . . . . . . 4592 1 118 . 1 1 20 20 LYS HB2 H 1 1.62 . . . . . . . . . . . 4592 1 119 . 1 1 20 20 LYS HB3 H 1 1.62 . . . . . . . . . . . 4592 1 120 . 1 1 20 20 LYS HG2 H 1 1.23 . . . . . . . . . . . 4592 1 121 . 1 1 20 20 LYS HG3 H 1 1.23 . . . . . . . . . . . 4592 1 122 . 1 1 21 21 ALA H H 1 8.33 . . . . . . . . . . . 4592 1 123 . 1 1 21 21 ALA HA H 1 4.54 . . . . . . . . . . . 4592 1 124 . 1 1 21 21 ALA HB1 H 1 1.33 . . . . . . . . . . . 4592 1 125 . 1 1 21 21 ALA HB2 H 1 1.33 . . . . . . . . . . . 4592 1 126 . 1 1 21 21 ALA HB3 H 1 1.33 . . . . . . . . . . . 4592 1 127 . 1 1 22 22 PRO HA H 1 4.44 . . . . . . . . . . . 4592 1 128 . 1 1 22 22 PRO HB2 H 1 2.24 . . . . . . . . . . . 4592 1 129 . 1 1 22 22 PRO HB3 H 1 1.89 . . . . . . . . . . . 4592 1 130 . 1 1 22 22 PRO HG2 H 1 1.95 . . . . . . . . . . . 4592 1 131 . 1 1 22 22 PRO HG3 H 1 1.95 . . . . . . . . . . . 4592 1 132 . 1 1 22 22 PRO HD2 H 1 3.70 . . . . . . . . . . . 4592 1 133 . 1 1 22 22 PRO HD3 H 1 3.70 . . . . . . . . . . . 4592 1 134 . 1 1 23 23 THR H H 1 8.20 . . . . . . . . . . . 4592 1 135 . 1 1 23 23 THR HA H 1 4.29 . . . . . . . . . . . 4592 1 136 . 1 1 23 23 THR HG21 H 1 1.17 . . . . . . . . . . . 4592 1 137 . 1 1 23 23 THR HG22 H 1 1.17 . . . . . . . . . . . 4592 1 138 . 1 1 23 23 THR HG23 H 1 1.17 . . . . . . . . . . . 4592 1 139 . 1 1 24 24 ASN H H 1 8.37 . . . . . . . . . . . 4592 1 140 . 1 1 24 24 ASN HA H 1 4.80 . . . . . . . . . . . 4592 1 141 . 1 1 24 24 ASN HB2 H 1 2.68 . . . . . . . . . . . 4592 1 142 . 1 1 24 24 ASN HB3 H 1 2.68 . . . . . . . . . . . 4592 1 143 . 1 1 25 25 GLU H H 1 8.28 . . . . . . . . . . . 4592 1 144 . 1 1 25 25 GLU HA H 1 4.15 . . . . . . . . . . . 4592 1 145 . 1 1 25 25 GLU HB2 H 1 1.76 . . . . . . . . . . . 4592 1 146 . 1 1 25 25 GLU HB3 H 1 1.76 . . . . . . . . . . . 4592 1 147 . 1 1 25 25 GLU HG2 H 1 2.04 . . . . . . . . . . . 4592 1 148 . 1 1 25 25 GLU HG3 H 1 2.04 . . . . . . . . . . . 4592 1 149 . 1 1 26 26 PHE H H 1 8.13 . . . . . . . . . . . 4592 1 150 . 1 1 26 26 PHE HA H 1 4.53 . . . . . . . . . . . 4592 1 151 . 1 1 26 26 PHE HB2 H 1 2.95 . . . . . . . . . . . 4592 1 152 . 1 1 26 26 PHE HB3 H 1 2.95 . . . . . . . . . . . 4592 1 153 . 1 1 26 26 PHE HD1 H 1 6.79 . . . . . . . . . . . 4592 1 154 . 1 1 26 26 PHE HD2 H 1 6.79 . . . . . . . . . . . 4592 1 155 . 1 1 26 26 PHE HE1 H 1 7.11 . . . . . . . . . . . 4592 1 156 . 1 1 26 26 PHE HE2 H 1 7.11 . . . . . . . . . . . 4592 1 157 . 1 1 26 26 PHE HZ H 1 7.11 . . . . . . . . . . . 4592 1 158 . 1 1 27 27 TYR H H 1 7.94 . . . . . . . . . . . 4592 1 159 . 1 1 27 27 TYR HA H 1 4.53 . . . . . . . . . . . 4592 1 160 . 1 1 27 27 TYR HB2 H 1 3.05 . . . . . . . . . . . 4592 1 161 . 1 1 27 27 TYR HB3 H 1 2.85 . . . . . . . . . . . 4592 1 162 . 1 1 27 27 TYR HD1 H 1 7.27 . . . . . . . . . . . 4592 1 163 . 1 1 27 27 TYR HD2 H 1 7.27 . . . . . . . . . . . 4592 1 164 . 1 1 27 27 TYR HE1 H 1 7.12 . . . . . . . . . . . 4592 1 165 . 1 1 27 27 TYR HE2 H 1 7.12 . . . . . . . . . . . 4592 1 166 . 1 1 28 28 ALA H H 1 7.67 . . . . . . . . . . . 4592 1 167 . 1 1 28 28 ALA HA H 1 4.11 . . . . . . . . . . . 4592 1 168 . 1 1 28 28 ALA HB1 H 1 1.27 . . . . . . . . . . . 4592 1 169 . 1 1 28 28 ALA HB2 H 1 1.27 . . . . . . . . . . . 4592 1 170 . 1 1 28 28 ALA HB3 H 1 1.27 . . . . . . . . . . . 4592 1 stop_ save_