data_4383 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4383 _Entry.Title ; 1H Chemicals Shift Assignments for Wheat ns-LTP Complexed with Prostaglandin B2. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-08-27 _Entry.Accession_date 1999-09-27 _Entry.Last_release_date 2000-06-29 _Entry.Original_release_date 2000-06-29 _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 Severine Tassin-Moindrot . . . 4383 2 Anita Caille . . . 4383 3 Jean-Paul Douliez . . . 4383 4 Didier Marion . . . 4383 5 Francoise Vovelle . . . 4383 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4383 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 593 4383 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 . . 2000-06-29 1999-08-27 original author . 4383 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4383 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20138001 _Citation.DOI . _Citation.PubMed_ID 10672021 _Citation.Full_citation . _Citation.Title ; The wide binding properties of a wheat nonspecific lipid transfer protein Solution structure of a complex with prostaglandin B2 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 267 _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 1117 _Citation.Page_last 1124 _Citation.Year 2000 _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 Severine Tassin-Moindrot . . . 4383 1 2 Anita Caille . . . 4383 1 3 Jean-Paul Douliez . . . 4383 1 4 Didier Marion . . . 4383 1 5 Francoise Vovelle . . . 4383 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_wheat_ns-LTP _Assembly.Sf_category assembly _Assembly.Sf_framecode system_wheat_ns-LTP _Assembly.Entry_ID 4383 _Assembly.ID 1 _Assembly.Name 'wheat ns-LTP' _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 reported' _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 monomer 4383 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 'wheat ns-LTP' 1 $wheat_ns-LTP . . . native . . . . . 4383 1 2 'Prostaglandin B2' 2 $E2P . . . native . . . . . 4383 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'wheat ns-LTP' abbreviation 4383 1 'wheat ns-LTP' system 4383 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_wheat_ns-LTP _Entity.Sf_category entity _Entity.Sf_framecode wheat_ns-LTP _Entity.Entry_ID 4383 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'wheat non specific Lipid Transfer Protein' _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 ; IDCGHVDSLVRPCLSYVQGG PGPSGQCCDGVKNLHNQARS QSDRQSACNCLKGIARGIHN LNEDNARSIPPKCGVNLPYT ISLNIDCSRV ; _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 90 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _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 16415 . ns-LTP . . . . . 100.00 90 100.00 100.00 1.32e-56 . . . . 4383 1 2 no BMRB 2065 . "phospholipid transfer protein" . . . . . 100.00 90 100.00 100.00 1.32e-56 . . . . 4383 1 3 no PDB 1BWO . "The Crystal Structure Of Wheat Non-Specific Transfer Protein Complexed With Two Molecules Of Phospholipid At 2.1 A Resolution" . . . . . 100.00 90 100.00 100.00 1.32e-56 . . . . 4383 1 4 no PDB 1CZ2 . "Solution Structure Of Wheat Ns-Ltp Complexed With Prostaglandin B2" . . . . . 98.89 90 100.00 100.00 6.18e-56 . . . . 4383 1 5 no PDB 1GH1 . "Nmr Structures Of Wheat Nonspecific Lipid Transfer Protein" . . . . . 100.00 90 100.00 100.00 1.32e-56 . . . . 4383 1 6 no EMBL CAA45210 . "lipid transfer protein, partial [Triticum turgidum subsp. durum]" . . . . . 100.00 113 100.00 100.00 7.37e-58 . . . . 4383 1 7 no EMBL CAH69187 . "type 1 non specific lipid transfer protein precursor [Triticum aestivum]" . . . . . 100.00 116 100.00 100.00 4.63e-58 . . . . 4383 1 8 no GB AAB22334 . "non-specific phospholipid transfer protein, nsPLTP [Tricum aestivum=wheat, var. Camp Remy, seeds, Peptide, 90 aa] [Triticum aes" . . . . . 100.00 90 100.00 100.00 1.32e-56 . . . . 4383 1 9 no GB AAN75627 . "lipid transfer protein 1 precursor [Triticum aestivum]" . . . . . 100.00 116 100.00 100.00 4.63e-58 . . . . 4383 1 10 no PIR S22528 . "lipid transfer protein precursor - durum wheat (fragment) [Triticum turgidum subsp. durum]" . . . . . 100.00 113 100.00 100.00 7.37e-58 . . . . 4383 1 11 no PRF 1814270A . "phospholipid transfer protein [Triticum aestivum]" . . . . . 100.00 90 100.00 100.00 1.32e-56 . . . . 4383 1 12 no SP P24296 . "RecName: Full=Non-specific lipid-transfer protein; Short=LTP; AltName: Full=Phospholipid transfer protein; Short=PLTP; AltName:" . . . . . 100.00 113 100.00 100.00 7.37e-58 . . . . 4383 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'wheat non specific Lipid Transfer Protein' common 4383 1 'wheat ns-LTP' abbreviation 4383 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 . ILE . 4383 1 2 . ASP . 4383 1 3 . CYS . 4383 1 4 . GLY . 4383 1 5 . HIS . 4383 1 6 . VAL . 4383 1 7 . ASP . 4383 1 8 . SER . 4383 1 9 . LEU . 4383 1 10 . VAL . 4383 1 11 . ARG . 4383 1 12 . PRO . 4383 1 13 . CYS . 4383 1 14 . LEU . 4383 1 15 . SER . 4383 1 16 . TYR . 4383 1 17 . VAL . 4383 1 18 . GLN . 4383 1 19 . GLY . 4383 1 20 . GLY . 4383 1 21 . PRO . 4383 1 22 . GLY . 4383 1 23 . PRO . 4383 1 24 . SER . 4383 1 25 . GLY . 4383 1 26 . GLN . 4383 1 27 . CYS . 4383 1 28 . CYS . 4383 1 29 . ASP . 4383 1 30 . GLY . 4383 1 31 . VAL . 4383 1 32 . LYS . 4383 1 33 . ASN . 4383 1 34 . LEU . 4383 1 35 . HIS . 4383 1 36 . ASN . 4383 1 37 . GLN . 4383 1 38 . ALA . 4383 1 39 . ARG . 4383 1 40 . SER . 4383 1 41 . GLN . 4383 1 42 . SER . 4383 1 43 . ASP . 4383 1 44 . ARG . 4383 1 45 . GLN . 4383 1 46 . SER . 4383 1 47 . ALA . 4383 1 48 . CYS . 4383 1 49 . ASN . 4383 1 50 . CYS . 4383 1 51 . LEU . 4383 1 52 . LYS . 4383 1 53 . GLY . 4383 1 54 . ILE . 4383 1 55 . ALA . 4383 1 56 . ARG . 4383 1 57 . GLY . 4383 1 58 . ILE . 4383 1 59 . HIS . 4383 1 60 . ASN . 4383 1 61 . LEU . 4383 1 62 . ASN . 4383 1 63 . GLU . 4383 1 64 . ASP . 4383 1 65 . ASN . 4383 1 66 . ALA . 4383 1 67 . ARG . 4383 1 68 . SER . 4383 1 69 . ILE . 4383 1 70 . PRO . 4383 1 71 . PRO . 4383 1 72 . LYS . 4383 1 73 . CYS . 4383 1 74 . GLY . 4383 1 75 . VAL . 4383 1 76 . ASN . 4383 1 77 . LEU . 4383 1 78 . PRO . 4383 1 79 . TYR . 4383 1 80 . THR . 4383 1 81 . ILE . 4383 1 82 . SER . 4383 1 83 . LEU . 4383 1 84 . ASN . 4383 1 85 . ILE . 4383 1 86 . ASP . 4383 1 87 . CYS . 4383 1 88 . SER . 4383 1 89 . ARG . 4383 1 90 . VAL . 4383 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 . ILE 1 1 4383 1 . ASP 2 2 4383 1 . CYS 3 3 4383 1 . GLY 4 4 4383 1 . HIS 5 5 4383 1 . VAL 6 6 4383 1 . ASP 7 7 4383 1 . SER 8 8 4383 1 . LEU 9 9 4383 1 . VAL 10 10 4383 1 . ARG 11 11 4383 1 . PRO 12 12 4383 1 . CYS 13 13 4383 1 . LEU 14 14 4383 1 . SER 15 15 4383 1 . TYR 16 16 4383 1 . VAL 17 17 4383 1 . GLN 18 18 4383 1 . GLY 19 19 4383 1 . GLY 20 20 4383 1 . PRO 21 21 4383 1 . GLY 22 22 4383 1 . PRO 23 23 4383 1 . SER 24 24 4383 1 . GLY 25 25 4383 1 . GLN 26 26 4383 1 . CYS 27 27 4383 1 . CYS 28 28 4383 1 . ASP 29 29 4383 1 . GLY 30 30 4383 1 . VAL 31 31 4383 1 . LYS 32 32 4383 1 . ASN 33 33 4383 1 . LEU 34 34 4383 1 . HIS 35 35 4383 1 . ASN 36 36 4383 1 . GLN 37 37 4383 1 . ALA 38 38 4383 1 . ARG 39 39 4383 1 . SER 40 40 4383 1 . GLN 41 41 4383 1 . SER 42 42 4383 1 . ASP 43 43 4383 1 . ARG 44 44 4383 1 . GLN 45 45 4383 1 . SER 46 46 4383 1 . ALA 47 47 4383 1 . CYS 48 48 4383 1 . ASN 49 49 4383 1 . CYS 50 50 4383 1 . LEU 51 51 4383 1 . LYS 52 52 4383 1 . GLY 53 53 4383 1 . ILE 54 54 4383 1 . ALA 55 55 4383 1 . ARG 56 56 4383 1 . GLY 57 57 4383 1 . ILE 58 58 4383 1 . HIS 59 59 4383 1 . ASN 60 60 4383 1 . LEU 61 61 4383 1 . ASN 62 62 4383 1 . GLU 63 63 4383 1 . ASP 64 64 4383 1 . ASN 65 65 4383 1 . ALA 66 66 4383 1 . ARG 67 67 4383 1 . SER 68 68 4383 1 . ILE 69 69 4383 1 . PRO 70 70 4383 1 . PRO 71 71 4383 1 . LYS 72 72 4383 1 . CYS 73 73 4383 1 . GLY 74 74 4383 1 . VAL 75 75 4383 1 . ASN 76 76 4383 1 . LEU 77 77 4383 1 . PRO 78 78 4383 1 . TYR 79 79 4383 1 . THR 80 80 4383 1 . ILE 81 81 4383 1 . SER 82 82 4383 1 . LEU 83 83 4383 1 . ASN 84 84 4383 1 . ILE 85 85 4383 1 . ASP 86 86 4383 1 . CYS 87 87 4383 1 . SER 88 88 4383 1 . ARG 89 89 4383 1 . VAL 90 90 4383 1 stop_ save_ save_E2P _Entity.Sf_category entity _Entity.Sf_framecode E2P _Entity.Entry_ID 4383 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name E2P _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 E2P _Entity.Nonpolymer_comp_label $chem_comp_E2P _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 . E2P . 4383 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 4383 _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 $wheat_ns-LTP . 4565 organism . 'Triticum aestivum' Wheat . . Eukaryota Metazoa Triticum aestivum . . . . . . . . . . . . . . . . . . . . . 4383 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 4383 _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 $wheat_ns-LTP . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4383 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_E2P _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_E2P _Chem_comp.Entry_ID 4383 _Chem_comp.ID E2P _Chem_comp.Provenance . _Chem_comp.Name 'PROSTAGLANDIN B2' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code E2P _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-09-08 _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 E2P _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C20 H30 O4' _Chem_comp.Formula_weight 334.450 _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 1CZ2 _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 Thu Jun 9 15:06:10 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 CCCCCC(C=CC1=C(C(=O)CC1)CC=CCCCC(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 4383 E2P CCCCC[C@H](\C=C\C1=C(C(=O)CC1)C\C=C/CCCC(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4383 E2P CCCCC[C@@H](O)\C=C\C1=C(C\C=C/CCCC(O)=O)C(=O)CC1 SMILES_CANONICAL CACTVS 3.341 4383 E2P CCCCC[CH](O)C=CC1=C(CC=CCCCC(O)=O)C(=O)CC1 SMILES CACTVS 3.341 4383 E2P InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m1/s1 InChI InChI 1.03 4383 E2P O=C1C(=C(/C=C/C(O)CCCCC)CC1)C\C=C/CCCC(=O)O SMILES ACDLabs 10.04 4383 E2P PRFXRIUZNKLRHM-RYPCXPIFSA-N InChIKey InChI 1.03 4383 E2P 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 '(5Z,13E,15R)-15-hydroxy-9-oxoprosta-5,8(12),13-trien-1-oic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 4383 E2P '(Z)-7-[2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxo-1-cyclopentenyl]hept-5-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4383 E2P 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 C1 . C1 . . C . . N 0 . . . . no no . . . . -3.879 . -2.255 . 1.428 . 8.501 3.356 1.368 1 . 4383 E2P C2 . C2 . . C . . N 0 . . . . no no . . . . -2.791 . -2.681 . 0.403 . 7.429 3.059 0.317 2 . 4383 E2P C3 . C3 . . C . . N 0 . . . . no no . . . . -3.119 . -2.347 . -1.086 . 6.634 1.821 0.736 3 . 4383 E2P C4 . C4 . . C . . N 0 . . . . no no . . . . -2.730 . -0.904 . -1.508 . 5.562 1.524 -0.314 4 . 4383 E2P C5 . C5 . . C . . N 0 . . . . no no . . . . -3.702 . 0.196 . -0.981 . 4.767 0.286 0.104 5 . 4383 E2P C6 . C6 . . C . . R 0 . . . . no no . . . . -2.971 . 1.357 . -0.251 . 3.695 -0.011 -0.946 6 . 4383 E2P O6 . O6 . . O . . N 0 . . . . no no . . . . -2.533 . 0.960 . 1.061 . 4.322 -0.364 -2.181 7 . 4383 E2P C7 . C7 . . C . . N 0 . . . . no no . . . . -1.886 . 1.894 . -1.158 . 2.833 -1.155 -0.475 8 . 4383 E2P C8 . C8 . . C . . N 0 . . . . no no . . . . -0.573 . 1.766 . -0.933 . 1.521 -0.976 -0.304 9 . 4383 E2P C9 . C9 . . C . . N 0 . . . . no no . . . . 0.461 . 2.261 . -1.859 . 0.685 -2.084 0.152 10 . 4383 E2P C10 . C10 . . C . . N 0 . . . . no no . . . . 0.167 . 3.204 . -2.997 . 1.181 -3.478 0.458 11 . 4383 E2P C11 . C11 . . C . . N 0 . . . . no no . . . . 1.563 . 3.608 . -3.546 . -0.076 -4.252 0.897 12 . 4383 E2P C12 . C12 . . C . . N 0 . . . . no no . . . . 2.458 . 2.623 . -2.861 . -1.191 -3.235 0.796 13 . 4383 E2P O12 . O12 . . O . . N 0 . . . . no no . . . . 3.623 . 2.426 . -3.159 . -2.361 -3.437 1.051 14 . 4383 E2P C13 . C13 . . C . . N 0 . . . . no no . . . . 1.752 . 1.927 . -1.790 . -0.646 -2.020 0.359 15 . 4383 E2P C14 . C14 . . C . . N 0 . . . . no no . . . . 2.367 . 1.002 . -0.778 . -1.462 -0.773 0.141 16 . 4383 E2P C15 . C15 . . C . . N 0 . . . . no no . . . . 2.263 . 1.663 . 0.576 . -2.064 -0.800 -1.240 17 . 4383 E2P C16 . C16 . . C . . N 0 . . . . no no . . . . 2.602 . 1.110 . 1.745 . -3.351 -0.618 -1.398 18 . 4383 E2P C17 . C17 . . C . . N 0 . . . . no no . . . . 3.095 . -0.303 . 1.893 . -4.204 -0.213 -0.224 19 . 4383 E2P C18 . C18 . . C . . N 0 . . . . no no . . . . 2.226 . -0.983 . 2.986 . -4.995 1.048 -0.579 20 . 4383 E2P C19 . C19 . . C . . N 0 . . . . no no . . . . 2.479 . -2.509 . 3.086 . -5.861 1.460 0.614 21 . 4383 E2P C20 . C20 . . C . . N 0 . . . . no no . . . . 3.877 . -2.834 . 3.541 . -6.640 2.701 0.264 22 . 4383 E2P O21 . O21 . . O . . N 0 . . . . no no . . . . 3.979 . -3.874 . 4.355 . -6.516 3.205 -0.827 23 . 4383 E2P O20 . O20 . . O . . N 0 . . . . no no . . . . 4.872 . -2.218 . 3.201 . -7.473 3.247 1.164 24 . 4383 E2P H13 . H13 . . H . . N 0 . . . . no no . . . . -3.425 . -2.154 . 2.425 . 9.068 4.238 1.069 25 . 4383 E2P H11 . H11 . . H . . N 0 . . . . no no . . . . -4.670 . -3.019 . 1.461 . 8.026 3.538 2.331 26 . 4383 E2P H12 . H12 . . H . . N 0 . . . . no no . . . . -4.312 . -1.291 . 1.123 . 9.175 2.503 1.451 27 . 4383 E2P H21 . H21 . . H . . N 0 . . . . no no . . . . -2.718 . -3.777 . 0.466 . 6.756 3.912 0.234 28 . 4383 E2P H22 . H22 . . H . . N 0 . . . . no no . . . . -1.861 . -2.155 . 0.666 . 7.905 2.877 -0.646 29 . 4383 E2P H31 . H31 . . H . . N 0 . . . . no no . . . . -4.209 . -2.433 . -1.202 . 7.308 0.968 0.819 30 . 4383 E2P H32 . H32 . . H . . N 0 . . . . no no . . . . -2.562 . -3.050 . -1.723 . 6.158 2.003 1.700 31 . 4383 E2P H41 . H41 . . H . . N 0 . . . . no no . . . . -2.772 . -0.869 . -2.607 . 4.889 2.377 -0.397 32 . 4383 E2P H42 . H42 . . H . . N 0 . . . . no no . . . . -1.728 . -0.692 . -1.107 . 6.038 1.342 -1.278 33 . 4383 E2P H51 . H51 . . H . . N 0 . . . . no no . . . . -4.375 . -0.280 . -0.253 . 5.440 -0.567 0.187 34 . 4383 E2P H52 . H52 . . H . . N 0 . . . . no no . . . . -4.245 . 0.616 . -1.840 . 4.291 0.468 1.068 35 . 4383 E2P H6 . H6 . . H . . N 0 . . . . no no . . . . -3.660 . 2.192 . -0.054 . 3.075 0.874 -1.093 36 . 4383 E2P HO6 . HO6 . . H . . N 0 . . . . no no . . . . -1.587 . 0.873 . 1.067 . 4.859 -1.149 -2.007 37 . 4383 E2P H7 . H7 . . H . . N 0 . . . . no no . . . . -2.193 . 2.418 . -2.051 . 3.277 -2.119 -0.276 38 . 4383 E2P H8 . H8 . . H . . N 0 . . . . no no . . . . -0.255 . 1.274 . -0.026 . 1.077 -0.012 -0.504 39 . 4383 E2P H101 . H101 . . H . . N 0 . . . . no no . . . . -0.418 . 4.077 . -2.671 . 1.617 -3.936 -0.430 40 . 4383 E2P H102 . H102 . . H . . N 0 . . . . no no . . . . -0.436 . 2.711 . -3.774 . 1.910 -3.447 1.267 41 . 4383 E2P H78 . H78 . . H . . N 0 . . . . no no . . . . 1.829 . 4.657 . -3.351 . 0.028 -4.604 1.923 42 . 4383 E2P H79 . H79 . . H . . N 0 . . . . no no . . . . 1.617 . 3.525 . -4.641 . -0.260 -5.088 0.222 43 . 4383 E2P H141 . H141 . . H . . N 0 . . . . no no . . . . 3.420 . 0.806 . -1.029 . -2.259 -0.726 0.883 44 . 4383 E2P H142 . H142 . . H . . N 0 . . . . no no . . . . 1.831 . 0.042 . -0.771 . -0.821 0.103 0.241 45 . 4383 E2P H15 . H15 . . H . . N 0 . . . . no no . . . . 1.881 . 2.673 . 0.602 . -1.433 -0.970 -2.101 46 . 4383 E2P H16 . H16 . . H . . N 0 . . . . no no . . . . 2.517 . 1.714 . 2.636 . -3.802 -0.758 -2.370 47 . 4383 E2P H171 . H171 . . H . . N 0 . . . . no no . . . . 4.157 . -0.316 . 2.178 . -4.896 -1.019 0.019 48 . 4383 E2P H172 . H172 . . H . . N 0 . . . . no no . . . . 2.996 . -0.842 . 0.939 . -3.566 -0.011 0.637 49 . 4383 E2P H181 . H181 . . H . . N 0 . . . . no no . . . . 1.170 . -0.836 . 2.714 . -4.304 1.855 -0.821 50 . 4383 E2P H182 . H182 . . H . . N 0 . . . . no no . . . . 2.468 . -0.526 . 3.957 . -5.634 0.846 -1.439 51 . 4383 E2P H191 . H191 . . H . . N 0 . . . . no no . . . . 2.345 . -2.938 . 2.082 . -6.553 0.653 0.856 52 . 4383 E2P H192 . H192 . . H . . N 0 . . . . no no . . . . 1.769 . -2.933 . 3.812 . -5.223 1.661 1.474 53 . 4383 E2P HXT . HXT . . H . . N 0 . . . . no no . . . . 5.639 . -2.607 . 3.604 . -7.973 4.044 0.940 54 . 4383 E2P 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 C1 C2 no N 1 . 4383 E2P 2 . SING C1 H13 no N 2 . 4383 E2P 3 . SING C1 H11 no N 3 . 4383 E2P 4 . SING C1 H12 no N 4 . 4383 E2P 5 . SING C2 C3 no N 5 . 4383 E2P 6 . SING C2 H21 no N 6 . 4383 E2P 7 . SING C2 H22 no N 7 . 4383 E2P 8 . SING C3 C4 no N 8 . 4383 E2P 9 . SING C3 H31 no N 9 . 4383 E2P 10 . SING C3 H32 no N 10 . 4383 E2P 11 . SING C4 C5 no N 11 . 4383 E2P 12 . SING C4 H41 no N 12 . 4383 E2P 13 . SING C4 H42 no N 13 . 4383 E2P 14 . SING C5 C6 no N 14 . 4383 E2P 15 . SING C5 H51 no N 15 . 4383 E2P 16 . SING C5 H52 no N 16 . 4383 E2P 17 . SING C6 O6 no N 17 . 4383 E2P 18 . SING C6 C7 no N 18 . 4383 E2P 19 . SING C6 H6 no N 19 . 4383 E2P 20 . SING O6 HO6 no N 20 . 4383 E2P 21 . DOUB C7 C8 no E 21 . 4383 E2P 22 . SING C7 H7 no N 22 . 4383 E2P 23 . SING C8 C9 no N 23 . 4383 E2P 24 . SING C8 H8 no N 24 . 4383 E2P 25 . SING C9 C10 no N 25 . 4383 E2P 26 . DOUB C9 C13 no N 26 . 4383 E2P 27 . SING C10 C11 no N 27 . 4383 E2P 28 . SING C10 H101 no N 28 . 4383 E2P 29 . SING C10 H102 no N 29 . 4383 E2P 30 . SING C11 C12 no N 30 . 4383 E2P 31 . SING C11 H78 no N 31 . 4383 E2P 32 . SING C11 H79 no N 32 . 4383 E2P 33 . DOUB C12 O12 no N 33 . 4383 E2P 34 . SING C12 C13 no N 34 . 4383 E2P 35 . SING C13 C14 no N 35 . 4383 E2P 36 . SING C14 C15 no N 36 . 4383 E2P 37 . SING C14 H141 no N 37 . 4383 E2P 38 . SING C14 H142 no N 38 . 4383 E2P 39 . DOUB C15 C16 no Z 39 . 4383 E2P 40 . SING C15 H15 no N 40 . 4383 E2P 41 . SING C16 C17 no N 41 . 4383 E2P 42 . SING C16 H16 no N 42 . 4383 E2P 43 . SING C17 C18 no N 43 . 4383 E2P 44 . SING C17 H171 no N 44 . 4383 E2P 45 . SING C17 H172 no N 45 . 4383 E2P 46 . SING C18 C19 no N 46 . 4383 E2P 47 . SING C18 H181 no N 47 . 4383 E2P 48 . SING C18 H182 no N 48 . 4383 E2P 49 . SING C19 C20 no N 49 . 4383 E2P 50 . SING C19 H191 no N 50 . 4383 E2P 51 . SING C19 H192 no N 51 . 4383 E2P 52 . DOUB C20 O21 no N 52 . 4383 E2P 53 . SING C20 O20 no N 53 . 4383 E2P 54 . SING O20 HXT no N 54 . 4383 E2P stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4383 _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 'wheat non specific Lipid Transfer Protein' . . . 1 $wheat_ns-LTP . . . . . mM . . . . 4383 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4383 _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 5.4 . n/a 4383 1 temperature 308 . K 4383 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 4383 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 4383 _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 unknown unknown . 0 'spectrometer information not available' . . 4383 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 4383 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 4383 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4383 _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 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 4383 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 4383 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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_one . 4383 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 ILE HA H 1 3.98 . . 1 . . . . . . . . 4383 1 2 . 1 1 1 1 ILE HB H 1 1.83 . . 1 . . . . . . . . 4383 1 3 . 1 1 1 1 ILE HG21 H 1 0.85 . . 1 . . . . . . . . 4383 1 4 . 1 1 1 1 ILE HG22 H 1 0.85 . . 1 . . . . . . . . 4383 1 5 . 1 1 1 1 ILE HG23 H 1 0.85 . . 1 . . . . . . . . 4383 1 6 . 1 1 1 1 ILE HG12 H 1 1.28 . . 2 . . . . . . . . 4383 1 7 . 1 1 1 1 ILE HG13 H 1 1.65 . . 2 . . . . . . . . 4383 1 8 . 1 1 1 1 ILE HD11 H 1 0.79 . . 1 . . . . . . . . 4383 1 9 . 1 1 1 1 ILE HD12 H 1 0.79 . . 1 . . . . . . . . 4383 1 10 . 1 1 1 1 ILE HD13 H 1 0.79 . . 1 . . . . . . . . 4383 1 11 . 1 1 2 2 ASP H H 1 8.49 . . 1 . . . . . . . . 4383 1 12 . 1 1 2 2 ASP HA H 1 4.86 . . 1 . . . . . . . . 4383 1 13 . 1 1 2 2 ASP HB2 H 1 2.76 . . 2 . . . . . . . . 4383 1 14 . 1 1 2 2 ASP HB3 H 1 2.82 . . 2 . . . . . . . . 4383 1 15 . 1 1 3 3 CYS H H 1 9.24 . . 1 . . . . . . . . 4383 1 16 . 1 1 3 3 CYS HA H 1 4.63 . . 1 . . . . . . . . 4383 1 17 . 1 1 3 3 CYS HB2 H 1 2.95 . . 2 . . . . . . . . 4383 1 18 . 1 1 3 3 CYS HB3 H 1 3.32 . . 2 . . . . . . . . 4383 1 19 . 1 1 4 4 GLY H H 1 8.85 . . 1 . . . . . . . . 4383 1 20 . 1 1 4 4 GLY HA2 H 1 3.94 . . 1 . . . . . . . . 4383 1 21 . 1 1 4 4 GLY HA3 H 1 3.94 . . 1 . . . . . . . . 4383 1 22 . 1 1 5 5 HIS H H 1 8.04 . . 1 . . . . . . . . 4383 1 23 . 1 1 5 5 HIS HA H 1 4.54 . . 1 . . . . . . . . 4383 1 24 . 1 1 5 5 HIS HB2 H 1 3.35 . . 2 . . . . . . . . 4383 1 25 . 1 1 5 5 HIS HB3 H 1 3.41 . . 2 . . . . . . . . 4383 1 26 . 1 1 5 5 HIS HD2 H 1 7.13 . . 1 . . . . . . . . 4383 1 27 . 1 1 5 5 HIS HE1 H 1 8.61 . . 1 . . . . . . . . 4383 1 28 . 1 1 6 6 VAL H H 1 7.84 . . 1 . . . . . . . . 4383 1 29 . 1 1 6 6 VAL HA H 1 3.37 . . 1 . . . . . . . . 4383 1 30 . 1 1 6 6 VAL HB H 1 2.26 . . 1 . . . . . . . . 4383 1 31 . 1 1 6 6 VAL HG11 H 1 0.91 . . 2 . . . . . . . . 4383 1 32 . 1 1 6 6 VAL HG12 H 1 0.91 . . 2 . . . . . . . . 4383 1 33 . 1 1 6 6 VAL HG13 H 1 0.91 . . 2 . . . . . . . . 4383 1 34 . 1 1 6 6 VAL HG21 H 1 1.04 . . 2 . . . . . . . . 4383 1 35 . 1 1 6 6 VAL HG22 H 1 1.04 . . 2 . . . . . . . . 4383 1 36 . 1 1 6 6 VAL HG23 H 1 1.04 . . 2 . . . . . . . . 4383 1 37 . 1 1 7 7 ASP H H 1 8.59 . . 1 . . . . . . . . 4383 1 38 . 1 1 7 7 ASP HA H 1 4.13 . . 1 . . . . . . . . 4383 1 39 . 1 1 7 7 ASP HB2 H 1 2.80 . . 1 . . . . . . . . 4383 1 40 . 1 1 7 7 ASP HB3 H 1 2.80 . . 1 . . . . . . . . 4383 1 41 . 1 1 8 8 SER H H 1 7.60 . . 1 . . . . . . . . 4383 1 42 . 1 1 8 8 SER HA H 1 4.12 . . 1 . . . . . . . . 4383 1 43 . 1 1 8 8 SER HB2 H 1 4.02 . . 1 . . . . . . . . 4383 1 44 . 1 1 8 8 SER HB3 H 1 4.02 . . 1 . . . . . . . . 4383 1 45 . 1 1 9 9 LEU H H 1 7.63 . . 1 . . . . . . . . 4383 1 46 . 1 1 9 9 LEU HA H 1 4.18 . . 1 . . . . . . . . 4383 1 47 . 1 1 9 9 LEU HB2 H 1 2.07 . . 2 . . . . . . . . 4383 1 48 . 1 1 9 9 LEU HB3 H 1 1.44 . . 2 . . . . . . . . 4383 1 49 . 1 1 9 9 LEU HG H 1 1.68 . . 1 . . . . . . . . 4383 1 50 . 1 1 9 9 LEU HD11 H 1 0.70 . . 2 . . . . . . . . 4383 1 51 . 1 1 9 9 LEU HD12 H 1 0.70 . . 2 . . . . . . . . 4383 1 52 . 1 1 9 9 LEU HD13 H 1 0.70 . . 2 . . . . . . . . 4383 1 53 . 1 1 9 9 LEU HD21 H 1 0.93 . . 2 . . . . . . . . 4383 1 54 . 1 1 9 9 LEU HD22 H 1 0.93 . . 2 . . . . . . . . 4383 1 55 . 1 1 9 9 LEU HD23 H 1 0.93 . . 2 . . . . . . . . 4383 1 56 . 1 1 10 10 VAL H H 1 7.44 . . 1 . . . . . . . . 4383 1 57 . 1 1 10 10 VAL HA H 1 4.61 . . 1 . . . . . . . . 4383 1 58 . 1 1 10 10 VAL HB H 1 2.29 . . 1 . . . . . . . . 4383 1 59 . 1 1 10 10 VAL HG11 H 1 0.89 . . 2 . . . . . . . . 4383 1 60 . 1 1 10 10 VAL HG12 H 1 0.89 . . 2 . . . . . . . . 4383 1 61 . 1 1 10 10 VAL HG13 H 1 0.89 . . 2 . . . . . . . . 4383 1 62 . 1 1 10 10 VAL HG21 H 1 0.85 . . 2 . . . . . . . . 4383 1 63 . 1 1 10 10 VAL HG22 H 1 0.85 . . 2 . . . . . . . . 4383 1 64 . 1 1 10 10 VAL HG23 H 1 0.85 . . 2 . . . . . . . . 4383 1 65 . 1 1 11 11 ARG H H 1 7.92 . . 1 . . . . . . . . 4383 1 66 . 1 1 11 11 ARG HA H 1 4.22 . . 1 . . . . . . . . 4383 1 67 . 1 1 11 11 ARG HB2 H 1 1.97 . . 2 . . . . . . . . 4383 1 68 . 1 1 11 11 ARG HB3 H 1 2.21 . . 2 . . . . . . . . 4383 1 69 . 1 1 11 11 ARG HG2 H 1 1.76 . . 1 . . . . . . . . 4383 1 70 . 1 1 11 11 ARG HG3 H 1 1.76 . . 1 . . . . . . . . 4383 1 71 . 1 1 11 11 ARG HD2 H 1 3.21 . . 2 . . . . . . . . 4383 1 72 . 1 1 11 11 ARG HD3 H 1 3.28 . . 2 . . . . . . . . 4383 1 73 . 1 1 11 11 ARG HE H 1 7.60 . . 1 . . . . . . . . 4383 1 74 . 1 1 11 11 ARG HH11 H 1 6.79 . . 1 . . . . . . . . 4383 1 75 . 1 1 11 11 ARG HH12 H 1 6.79 . . 1 . . . . . . . . 4383 1 76 . 1 1 12 12 PRO HA H 1 4.67 . . 1 . . . . . . . . 4383 1 77 . 1 1 12 12 PRO HB2 H 1 1.29 . . 2 . . . . . . . . 4383 1 78 . 1 1 12 12 PRO HB3 H 1 2.51 . . 2 . . . . . . . . 4383 1 79 . 1 1 12 12 PRO HG2 H 1 1.96 . . 1 . . . . . . . . 4383 1 80 . 1 1 12 12 PRO HG3 H 1 1.96 . . 1 . . . . . . . . 4383 1 81 . 1 1 12 12 PRO HD2 H 1 3.56 . . 2 . . . . . . . . 4383 1 82 . 1 1 12 12 PRO HD3 H 1 3.74 . . 2 . . . . . . . . 4383 1 83 . 1 1 13 13 CYS H H 1 8.73 . . 1 . . . . . . . . 4383 1 84 . 1 1 13 13 CYS HA H 1 4.78 . . 1 . . . . . . . . 4383 1 85 . 1 1 13 13 CYS HB2 H 1 3.23 . . 2 . . . . . . . . 4383 1 86 . 1 1 13 13 CYS HB3 H 1 3.32 . . 2 . . . . . . . . 4383 1 87 . 1 1 14 14 LEU H H 1 8.24 . . 1 . . . . . . . . 4383 1 88 . 1 1 14 14 LEU HA H 1 3.99 . . 1 . . . . . . . . 4383 1 89 . 1 1 14 14 LEU HB2 H 1 1.97 . . 1 . . . . . . . . 4383 1 90 . 1 1 14 14 LEU HB3 H 1 1.97 . . 1 . . . . . . . . 4383 1 91 . 1 1 14 14 LEU HG H 1 1.57 . . 1 . . . . . . . . 4383 1 92 . 1 1 14 14 LEU HD11 H 1 0.78 . . 2 . . . . . . . . 4383 1 93 . 1 1 14 14 LEU HD12 H 1 0.78 . . 2 . . . . . . . . 4383 1 94 . 1 1 14 14 LEU HD13 H 1 0.78 . . 2 . . . . . . . . 4383 1 95 . 1 1 14 14 LEU HD21 H 1 0.94 . . 2 . . . . . . . . 4383 1 96 . 1 1 14 14 LEU HD22 H 1 0.94 . . 2 . . . . . . . . 4383 1 97 . 1 1 14 14 LEU HD23 H 1 0.94 . . 2 . . . . . . . . 4383 1 98 . 1 1 15 15 SER H H 1 8.63 . . 1 . . . . . . . . 4383 1 99 . 1 1 15 15 SER HA H 1 4.22 . . 1 . . . . . . . . 4383 1 100 . 1 1 15 15 SER HB2 H 1 3.96 . . 2 . . . . . . . . 4383 1 101 . 1 1 15 15 SER HB3 H 1 4.04 . . 2 . . . . . . . . 4383 1 102 . 1 1 16 16 TYR H H 1 7.30 . . 1 . . . . . . . . 4383 1 103 . 1 1 16 16 TYR HA H 1 4.62 . . 1 . . . . . . . . 4383 1 104 . 1 1 16 16 TYR HB2 H 1 3.10 . . 2 . . . . . . . . 4383 1 105 . 1 1 16 16 TYR HB3 H 1 3.48 . . 2 . . . . . . . . 4383 1 106 . 1 1 16 16 TYR HD1 H 1 7.03 . . 1 . . . . . . . . 4383 1 107 . 1 1 16 16 TYR HD2 H 1 7.03 . . 1 . . . . . . . . 4383 1 108 . 1 1 16 16 TYR HE1 H 1 6.62 . . 1 . . . . . . . . 4383 1 109 . 1 1 16 16 TYR HE2 H 1 6.62 . . 1 . . . . . . . . 4383 1 110 . 1 1 17 17 VAL H H 1 8.01 . . 1 . . . . . . . . 4383 1 111 . 1 1 17 17 VAL HA H 1 3.72 . . 1 . . . . . . . . 4383 1 112 . 1 1 17 17 VAL HB H 1 2.40 . . 1 . . . . . . . . 4383 1 113 . 1 1 17 17 VAL HG11 H 1 0.97 . . 2 . . . . . . . . 4383 1 114 . 1 1 17 17 VAL HG12 H 1 0.97 . . 2 . . . . . . . . 4383 1 115 . 1 1 17 17 VAL HG13 H 1 0.97 . . 2 . . . . . . . . 4383 1 116 . 1 1 17 17 VAL HG21 H 1 1.05 . . 2 . . . . . . . . 4383 1 117 . 1 1 17 17 VAL HG22 H 1 1.05 . . 2 . . . . . . . . 4383 1 118 . 1 1 17 17 VAL HG23 H 1 1.05 . . 2 . . . . . . . . 4383 1 119 . 1 1 18 18 GLN H H 1 7.59 . . 1 . . . . . . . . 4383 1 120 . 1 1 18 18 GLN HA H 1 4.70 . . 1 . . . . . . . . 4383 1 121 . 1 1 18 18 GLN HB2 H 1 2.06 . . 1 . . . . . . . . 4383 1 122 . 1 1 18 18 GLN HB3 H 1 2.06 . . 1 . . . . . . . . 4383 1 123 . 1 1 18 18 GLN HG2 H 1 2.31 . . 2 . . . . . . . . 4383 1 124 . 1 1 18 18 GLN HG3 H 1 2.43 . . 2 . . . . . . . . 4383 1 125 . 1 1 18 18 GLN HE21 H 1 6.81 . . 2 . . . . . . . . 4383 1 126 . 1 1 18 18 GLN HE22 H 1 7.18 . . 2 . . . . . . . . 4383 1 127 . 1 1 19 19 GLY H H 1 7.72 . . 1 . . . . . . . . 4383 1 128 . 1 1 19 19 GLY HA2 H 1 3.48 . . 2 . . . . . . . . 4383 1 129 . 1 1 19 19 GLY HA3 H 1 4.55 . . 2 . . . . . . . . 4383 1 130 . 1 1 20 20 GLY H H 1 8.33 . . 1 . . . . . . . . 4383 1 131 . 1 1 20 20 GLY HA2 H 1 3.79 . . 2 . . . . . . . . 4383 1 132 . 1 1 20 20 GLY HA3 H 1 4.44 . . 2 . . . . . . . . 4383 1 133 . 1 1 21 21 PRO HA H 1 4.70 . . 1 . . . . . . . . 4383 1 134 . 1 1 21 21 PRO HB2 H 1 1.90 . . 2 . . . . . . . . 4383 1 135 . 1 1 21 21 PRO HB3 H 1 2.33 . . 2 . . . . . . . . 4383 1 136 . 1 1 21 21 PRO HG2 H 1 2.04 . . 1 . . . . . . . . 4383 1 137 . 1 1 21 21 PRO HG3 H 1 2.04 . . 1 . . . . . . . . 4383 1 138 . 1 1 21 21 PRO HD2 H 1 3.64 . . 1 . . . . . . . . 4383 1 139 . 1 1 21 21 PRO HD3 H 1 3.64 . . 1 . . . . . . . . 4383 1 140 . 1 1 22 22 GLY H H 1 8.16 . . 1 . . . . . . . . 4383 1 141 . 1 1 22 22 GLY HA2 H 1 3.19 . . 2 . . . . . . . . 4383 1 142 . 1 1 22 22 GLY HA3 H 1 3.93 . . 2 . . . . . . . . 4383 1 143 . 1 1 23 23 PRO HA H 1 3.82 . . 1 . . . . . . . . 4383 1 144 . 1 1 23 23 PRO HB2 H 1 1.81 . . 1 . . . . . . . . 4383 1 145 . 1 1 23 23 PRO HB3 H 1 1.81 . . 1 . . . . . . . . 4383 1 146 . 1 1 23 23 PRO HG2 H 1 1.52 . . 2 . . . . . . . . 4383 1 147 . 1 1 23 23 PRO HG3 H 1 1.75 . . 2 . . . . . . . . 4383 1 148 . 1 1 23 23 PRO HD2 H 1 2.81 . . 2 . . . . . . . . 4383 1 149 . 1 1 23 23 PRO HD3 H 1 3.33 . . 2 . . . . . . . . 4383 1 150 . 1 1 24 24 SER H H 1 8.94 . . 1 . . . . . . . . 4383 1 151 . 1 1 24 24 SER HA H 1 4.41 . . 1 . . . . . . . . 4383 1 152 . 1 1 24 24 SER HB2 H 1 4.15 . . 1 . . . . . . . . 4383 1 153 . 1 1 24 24 SER HB3 H 1 4.15 . . 1 . . . . . . . . 4383 1 154 . 1 1 24 24 SER HG H 1 5.67 . . 1 . . . . . . . . 4383 1 155 . 1 1 25 25 GLY H H 1 9.01 . . 1 . . . . . . . . 4383 1 156 . 1 1 25 25 GLY HA2 H 1 3.78 . . 2 . . . . . . . . 4383 1 157 . 1 1 25 25 GLY HA3 H 1 3.94 . . 2 . . . . . . . . 4383 1 158 . 1 1 26 26 GLN H H 1 8.35 . . 1 . . . . . . . . 4383 1 159 . 1 1 26 26 GLN HA H 1 4.18 . . 1 . . . . . . . . 4383 1 160 . 1 1 26 26 GLN HB2 H 1 2.05 . . 1 . . . . . . . . 4383 1 161 . 1 1 26 26 GLN HB3 H 1 2.05 . . 1 . . . . . . . . 4383 1 162 . 1 1 26 26 GLN HG2 H 1 2.57 . . 1 . . . . . . . . 4383 1 163 . 1 1 26 26 GLN HG3 H 1 2.57 . . 1 . . . . . . . . 4383 1 164 . 1 1 26 26 GLN HE21 H 1 7.56 . . 2 . . . . . . . . 4383 1 165 . 1 1 26 26 GLN HE22 H 1 6.64 . . 2 . . . . . . . . 4383 1 166 . 1 1 27 27 CYS H H 1 7.97 . . 1 . . . . . . . . 4383 1 167 . 1 1 27 27 CYS HA H 1 4.34 . . 1 . . . . . . . . 4383 1 168 . 1 1 27 27 CYS HB2 H 1 2.85 . . 2 . . . . . . . . 4383 1 169 . 1 1 27 27 CYS HB3 H 1 3.33 . . 2 . . . . . . . . 4383 1 170 . 1 1 28 28 CYS H H 1 8.21 . . 1 . . . . . . . . 4383 1 171 . 1 1 28 28 CYS HA H 1 4.70 . . 1 . . . . . . . . 4383 1 172 . 1 1 28 28 CYS HB2 H 1 2.86 . . 2 . . . . . . . . 4383 1 173 . 1 1 28 28 CYS HB3 H 1 3.10 . . 2 . . . . . . . . 4383 1 174 . 1 1 29 29 ASP H H 1 8.89 . . 1 . . . . . . . . 4383 1 175 . 1 1 29 29 ASP HA H 1 4.42 . . 1 . . . . . . . . 4383 1 176 . 1 1 29 29 ASP HB2 H 1 2.67 . . 2 . . . . . . . . 4383 1 177 . 1 1 29 29 ASP HB3 H 1 2.75 . . 2 . . . . . . . . 4383 1 178 . 1 1 30 30 GLY H H 1 8.02 . . 1 . . . . . . . . 4383 1 179 . 1 1 30 30 GLY HA2 H 1 3.91 . . 2 . . . . . . . . 4383 1 180 . 1 1 30 30 GLY HA3 H 1 4.33 . . 2 . . . . . . . . 4383 1 181 . 1 1 31 31 VAL H H 1 8.28 . . 1 . . . . . . . . 4383 1 182 . 1 1 31 31 VAL HA H 1 3.73 . . 1 . . . . . . . . 4383 1 183 . 1 1 31 31 VAL HB H 1 2.22 . . 1 . . . . . . . . 4383 1 184 . 1 1 31 31 VAL HG11 H 1 0.91 . . 2 . . . . . . . . 4383 1 185 . 1 1 31 31 VAL HG12 H 1 0.91 . . 2 . . . . . . . . 4383 1 186 . 1 1 31 31 VAL HG13 H 1 0.91 . . 2 . . . . . . . . 4383 1 187 . 1 1 31 31 VAL HG21 H 1 1.10 . . 2 . . . . . . . . 4383 1 188 . 1 1 31 31 VAL HG22 H 1 1.10 . . 2 . . . . . . . . 4383 1 189 . 1 1 31 31 VAL HG23 H 1 1.10 . . 2 . . . . . . . . 4383 1 190 . 1 1 32 32 LYS H H 1 8.48 . . 1 . . . . . . . . 4383 1 191 . 1 1 32 32 LYS HA H 1 3.91 . . 1 . . . . . . . . 4383 1 192 . 1 1 32 32 LYS HB2 H 1 1.55 . . 2 . . . . . . . . 4383 1 193 . 1 1 32 32 LYS HB3 H 1 1.70 . . 2 . . . . . . . . 4383 1 194 . 1 1 32 32 LYS HG2 H 1 1.34 . . 1 . . . . . . . . 4383 1 195 . 1 1 32 32 LYS HG3 H 1 1.34 . . 1 . . . . . . . . 4383 1 196 . 1 1 32 32 LYS HD2 H 1 1.94 . . 1 . . . . . . . . 4383 1 197 . 1 1 32 32 LYS HD3 H 1 1.94 . . 1 . . . . . . . . 4383 1 198 . 1 1 32 32 LYS HE2 H 1 2.93 . . 1 . . . . . . . . 4383 1 199 . 1 1 32 32 LYS HE3 H 1 2.93 . . 1 . . . . . . . . 4383 1 200 . 1 1 33 33 ASN H H 1 8.28 . . 1 . . . . . . . . 4383 1 201 . 1 1 33 33 ASN HA H 1 4.53 . . 1 . . . . . . . . 4383 1 202 . 1 1 33 33 ASN HB2 H 1 2.76 . . 2 . . . . . . . . 4383 1 203 . 1 1 33 33 ASN HB3 H 1 3.05 . . 2 . . . . . . . . 4383 1 204 . 1 1 33 33 ASN HD21 H 1 6.96 . . 2 . . . . . . . . 4383 1 205 . 1 1 33 33 ASN HD22 H 1 7.22 . . 2 . . . . . . . . 4383 1 206 . 1 1 34 34 LEU H H 1 8.55 . . 1 . . . . . . . . 4383 1 207 . 1 1 34 34 LEU HA H 1 3.89 . . 1 . . . . . . . . 4383 1 208 . 1 1 34 34 LEU HB2 H 1 2.12 . . 1 . . . . . . . . 4383 1 209 . 1 1 34 34 LEU HB3 H 1 2.12 . . 1 . . . . . . . . 4383 1 210 . 1 1 34 34 LEU HG H 1 1.56 . . 1 . . . . . . . . 4383 1 211 . 1 1 34 34 LEU HD11 H 1 0.93 . . 1 . . . . . . . . 4383 1 212 . 1 1 34 34 LEU HD12 H 1 0.93 . . 1 . . . . . . . . 4383 1 213 . 1 1 34 34 LEU HD13 H 1 0.93 . . 1 . . . . . . . . 4383 1 214 . 1 1 34 34 LEU HD21 H 1 0.93 . . 1 . . . . . . . . 4383 1 215 . 1 1 34 34 LEU HD22 H 1 0.93 . . 1 . . . . . . . . 4383 1 216 . 1 1 34 34 LEU HD23 H 1 0.93 . . 1 . . . . . . . . 4383 1 217 . 1 1 35 35 HIS H H 1 8.27 . . 1 . . . . . . . . 4383 1 218 . 1 1 35 35 HIS HA H 1 4.31 . . 1 . . . . . . . . 4383 1 219 . 1 1 35 35 HIS HB2 H 1 3.05 . . 2 . . . . . . . . 4383 1 220 . 1 1 35 35 HIS HB3 H 1 3.37 . . 2 . . . . . . . . 4383 1 221 . 1 1 35 35 HIS HD2 H 1 7.22 . . 1 . . . . . . . . 4383 1 222 . 1 1 35 35 HIS HE1 H 1 8.48 . . 1 . . . . . . . . 4383 1 223 . 1 1 36 36 ASN H H 1 7.98 . . 1 . . . . . . . . 4383 1 224 . 1 1 36 36 ASN HA H 1 4.40 . . 1 . . . . . . . . 4383 1 225 . 1 1 36 36 ASN HB2 H 1 2.93 . . 2 . . . . . . . . 4383 1 226 . 1 1 36 36 ASN HB3 H 1 3.00 . . 2 . . . . . . . . 4383 1 227 . 1 1 36 36 ASN HD21 H 1 6.94 . . 2 . . . . . . . . 4383 1 228 . 1 1 36 36 ASN HD22 H 1 7.72 . . 2 . . . . . . . . 4383 1 229 . 1 1 37 37 GLN H H 1 7.95 . . 1 . . . . . . . . 4383 1 230 . 1 1 37 37 GLN HA H 1 4.29 . . 1 . . . . . . . . 4383 1 231 . 1 1 37 37 GLN HB2 H 1 1.97 . . 2 . . . . . . . . 4383 1 232 . 1 1 37 37 GLN HB3 H 1 2.17 . . 2 . . . . . . . . 4383 1 233 . 1 1 37 37 GLN HG2 H 1 2.46 . . 2 . . . . . . . . 4383 1 234 . 1 1 37 37 GLN HG3 H 1 2.61 . . 2 . . . . . . . . 4383 1 235 . 1 1 37 37 GLN HE21 H 1 6.89 . . 2 . . . . . . . . 4383 1 236 . 1 1 37 37 GLN HE22 H 1 7.38 . . 2 . . . . . . . . 4383 1 237 . 1 1 38 38 ALA H H 1 7.87 . . 1 . . . . . . . . 4383 1 238 . 1 1 38 38 ALA HA H 1 4.59 . . 1 . . . . . . . . 4383 1 239 . 1 1 38 38 ALA HB1 H 1 1.15 . . 1 . . . . . . . . 4383 1 240 . 1 1 38 38 ALA HB2 H 1 1.15 . . 1 . . . . . . . . 4383 1 241 . 1 1 38 38 ALA HB3 H 1 1.15 . . 1 . . . . . . . . 4383 1 242 . 1 1 39 39 ARG H H 1 8.25 . . 1 . . . . . . . . 4383 1 243 . 1 1 39 39 ARG HA H 1 4.37 . . 1 . . . . . . . . 4383 1 244 . 1 1 39 39 ARG HB2 H 1 1.78 . . 2 . . . . . . . . 4383 1 245 . 1 1 39 39 ARG HB3 H 1 1.87 . . 2 . . . . . . . . 4383 1 246 . 1 1 39 39 ARG HG2 H 1 1.52 . . 2 . . . . . . . . 4383 1 247 . 1 1 39 39 ARG HG3 H 1 1.59 . . 2 . . . . . . . . 4383 1 248 . 1 1 39 39 ARG HD2 H 1 3.20 . . 1 . . . . . . . . 4383 1 249 . 1 1 39 39 ARG HD3 H 1 3.20 . . 1 . . . . . . . . 4383 1 250 . 1 1 39 39 ARG HE H 1 7.04 . . 1 . . . . . . . . 4383 1 251 . 1 1 40 40 SER H H 1 8.78 . . 1 . . . . . . . . 4383 1 252 . 1 1 40 40 SER HA H 1 4.55 . . 1 . . . . . . . . 4383 1 253 . 1 1 40 40 SER HB2 H 1 4.05 . . 2 . . . . . . . . 4383 1 254 . 1 1 40 40 SER HB3 H 1 4.29 . . 2 . . . . . . . . 4383 1 255 . 1 1 41 41 GLN H H 1 9.12 . . 1 . . . . . . . . 4383 1 256 . 1 1 41 41 GLN HA H 1 3.86 . . 1 . . . . . . . . 4383 1 257 . 1 1 41 41 GLN HB2 H 1 2.16 . . 1 . . . . . . . . 4383 1 258 . 1 1 41 41 GLN HB3 H 1 2.16 . . 1 . . . . . . . . 4383 1 259 . 1 1 41 41 GLN HG2 H 1 2.31 . . 2 . . . . . . . . 4383 1 260 . 1 1 41 41 GLN HG3 H 1 2.50 . . 2 . . . . . . . . 4383 1 261 . 1 1 41 41 GLN HE21 H 1 6.84 . . 2 . . . . . . . . 4383 1 262 . 1 1 41 41 GLN HE22 H 1 7.78 . . 2 . . . . . . . . 4383 1 263 . 1 1 42 42 SER H H 1 8.52 . . 1 . . . . . . . . 4383 1 264 . 1 1 42 42 SER HA H 1 4.17 . . 1 . . . . . . . . 4383 1 265 . 1 1 42 42 SER HB2 H 1 3.86 . . 2 . . . . . . . . 4383 1 266 . 1 1 42 42 SER HB3 H 1 3.90 . . 2 . . . . . . . . 4383 1 267 . 1 1 43 43 ASP H H 1 7.85 . . 1 . . . . . . . . 4383 1 268 . 1 1 43 43 ASP HA H 1 4.50 . . 1 . . . . . . . . 4383 1 269 . 1 1 43 43 ASP HB2 H 1 2.42 . . 2 . . . . . . . . 4383 1 270 . 1 1 43 43 ASP HB3 H 1 2.85 . . 2 . . . . . . . . 4383 1 271 . 1 1 44 44 ARG H H 1 8.59 . . 1 . . . . . . . . 4383 1 272 . 1 1 44 44 ARG HA H 1 3.93 . . 1 . . . . . . . . 4383 1 273 . 1 1 44 44 ARG HB2 H 1 1.92 . . 2 . . . . . . . . 4383 1 274 . 1 1 44 44 ARG HB3 H 1 2.05 . . 2 . . . . . . . . 4383 1 275 . 1 1 44 44 ARG HG2 H 1 1.59 . . 2 . . . . . . . . 4383 1 276 . 1 1 44 44 ARG HG3 H 1 1.70 . . 2 . . . . . . . . 4383 1 277 . 1 1 44 44 ARG HD2 H 1 3.19 . . 2 . . . . . . . . 4383 1 278 . 1 1 44 44 ARG HD3 H 1 3.43 . . 2 . . . . . . . . 4383 1 279 . 1 1 44 44 ARG HE H 1 8.43 . . 1 . . . . . . . . 4383 1 280 . 1 1 44 44 ARG HH11 H 1 6.91 . . 1 . . . . . . . . 4383 1 281 . 1 1 44 44 ARG HH12 H 1 6.91 . . 1 . . . . . . . . 4383 1 282 . 1 1 45 45 GLN H H 1 8.30 . . 1 . . . . . . . . 4383 1 283 . 1 1 45 45 GLN HA H 1 3.83 . . 1 . . . . . . . . 4383 1 284 . 1 1 45 45 GLN HB2 H 1 2.00 . . 2 . . . . . . . . 4383 1 285 . 1 1 45 45 GLN HB3 H 1 2.14 . . 2 . . . . . . . . 4383 1 286 . 1 1 45 45 GLN HG2 H 1 2.56 . . 1 . . . . . . . . 4383 1 287 . 1 1 45 45 GLN HG3 H 1 2.56 . . 1 . . . . . . . . 4383 1 288 . 1 1 45 45 GLN HE21 H 1 6.96 . . 2 . . . . . . . . 4383 1 289 . 1 1 45 45 GLN HE22 H 1 7.68 . . 2 . . . . . . . . 4383 1 290 . 1 1 46 46 SER H H 1 8.16 . . 1 . . . . . . . . 4383 1 291 . 1 1 46 46 SER HA H 1 4.33 . . 1 . . . . . . . . 4383 1 292 . 1 1 46 46 SER HB2 H 1 3.99 . . 2 . . . . . . . . 4383 1 293 . 1 1 46 46 SER HB3 H 1 4.11 . . 2 . . . . . . . . 4383 1 294 . 1 1 47 47 ALA H H 1 8.65 . . 1 . . . . . . . . 4383 1 295 . 1 1 47 47 ALA HA H 1 3.76 . . 1 . . . . . . . . 4383 1 296 . 1 1 47 47 ALA HB1 H 1 1.40 . . 1 . . . . . . . . 4383 1 297 . 1 1 47 47 ALA HB2 H 1 1.40 . . 1 . . . . . . . . 4383 1 298 . 1 1 47 47 ALA HB3 H 1 1.40 . . 1 . . . . . . . . 4383 1 299 . 1 1 48 48 CYS H H 1 8.00 . . 1 . . . . . . . . 4383 1 300 . 1 1 48 48 CYS HB2 H 1 2.69 . . 2 . . . . . . . . 4383 1 301 . 1 1 49 49 ASN H H 1 8.27 . . 1 . . . . . . . . 4383 1 302 . 1 1 49 49 ASN HA H 1 4.48 . . 1 . . . . . . . . 4383 1 303 . 1 1 49 49 ASN HB2 H 1 2.76 . . 2 . . . . . . . . 4383 1 304 . 1 1 49 49 ASN HB3 H 1 2.88 . . 2 . . . . . . . . 4383 1 305 . 1 1 49 49 ASN HD21 H 1 7.12 . . 2 . . . . . . . . 4383 1 306 . 1 1 49 49 ASN HD22 H 1 7.29 . . 2 . . . . . . . . 4383 1 307 . 1 1 50 50 CYS H H 1 8.66 . . 1 . . . . . . . . 4383 1 308 . 1 1 50 50 CYS HA H 1 4.56 . . 1 . . . . . . . . 4383 1 309 . 1 1 50 50 CYS HB2 H 1 3.21 . . 2 . . . . . . . . 4383 1 310 . 1 1 50 50 CYS HB3 H 1 2.99 . . 2 . . . . . . . . 4383 1 311 . 1 1 51 51 LEU H H 1 8.39 . . 1 . . . . . . . . 4383 1 312 . 1 1 51 51 LEU HA H 1 3.99 . . 1 . . . . . . . . 4383 1 313 . 1 1 51 51 LEU HB2 H 1 1.84 . . 2 . . . . . . . . 4383 1 314 . 1 1 51 51 LEU HB3 H 1 2.09 . . 2 . . . . . . . . 4383 1 315 . 1 1 51 51 LEU HG H 1 1.56 . . 1 . . . . . . . . 4383 1 316 . 1 1 51 51 LEU HD11 H 1 0.71 . . 2 . . . . . . . . 4383 1 317 . 1 1 51 51 LEU HD12 H 1 0.71 . . 2 . . . . . . . . 4383 1 318 . 1 1 51 51 LEU HD13 H 1 0.71 . . 2 . . . . . . . . 4383 1 319 . 1 1 51 51 LEU HD21 H 1 0.78 . . 2 . . . . . . . . 4383 1 320 . 1 1 51 51 LEU HD22 H 1 0.78 . . 2 . . . . . . . . 4383 1 321 . 1 1 51 51 LEU HD23 H 1 0.78 . . 2 . . . . . . . . 4383 1 322 . 1 1 52 52 LYS H H 1 8.38 . . 1 . . . . . . . . 4383 1 323 . 1 1 52 52 LYS HA H 1 4.17 . . 1 . . . . . . . . 4383 1 324 . 1 1 52 52 LYS HB2 H 1 1.96 . . 2 . . . . . . . . 4383 1 325 . 1 1 52 52 LYS HB3 H 1 2.05 . . 2 . . . . . . . . 4383 1 326 . 1 1 52 52 LYS HG2 H 1 1.38 . . 2 . . . . . . . . 4383 1 327 . 1 1 52 52 LYS HG3 H 1 1.85 . . 2 . . . . . . . . 4383 1 328 . 1 1 52 52 LYS HD2 H 1 1.90 . . 1 . . . . . . . . 4383 1 329 . 1 1 52 52 LYS HD3 H 1 1.90 . . 1 . . . . . . . . 4383 1 330 . 1 1 52 52 LYS HE2 H 1 3.12 . . 1 . . . . . . . . 4383 1 331 . 1 1 52 52 LYS HE3 H 1 3.12 . . 1 . . . . . . . . 4383 1 332 . 1 1 53 53 GLY H H 1 7.81 . . 1 . . . . . . . . 4383 1 333 . 1 1 53 53 GLY HA2 H 1 3.82 . . 2 . . . . . . . . 4383 1 334 . 1 1 53 53 GLY HA3 H 1 3.95 . . 2 . . . . . . . . 4383 1 335 . 1 1 54 54 ILE H H 1 7.81 . . 1 . . . . . . . . 4383 1 336 . 1 1 54 54 ILE HA H 1 3.73 . . 1 . . . . . . . . 4383 1 337 . 1 1 54 54 ILE HB H 1 1.90 . . 1 . . . . . . . . 4383 1 338 . 1 1 54 54 ILE HG21 H 1 0.83 . . 1 . . . . . . . . 4383 1 339 . 1 1 54 54 ILE HG22 H 1 0.83 . . 1 . . . . . . . . 4383 1 340 . 1 1 54 54 ILE HG23 H 1 0.83 . . 1 . . . . . . . . 4383 1 341 . 1 1 54 54 ILE HG12 H 1 1.11 . . 2 . . . . . . . . 4383 1 342 . 1 1 54 54 ILE HG13 H 1 1.76 . . 2 . . . . . . . . 4383 1 343 . 1 1 54 54 ILE HD11 H 1 0.77 . . 1 . . . . . . . . 4383 1 344 . 1 1 54 54 ILE HD12 H 1 0.77 . . 1 . . . . . . . . 4383 1 345 . 1 1 54 54 ILE HD13 H 1 0.77 . . 1 . . . . . . . . 4383 1 346 . 1 1 55 55 ALA H H 1 8.12 . . 1 . . . . . . . . 4383 1 347 . 1 1 55 55 ALA HA H 1 4.47 . . 1 . . . . . . . . 4383 1 348 . 1 1 55 55 ALA HB1 H 1 1.40 . . 1 . . . . . . . . 4383 1 349 . 1 1 55 55 ALA HB2 H 1 1.40 . . 1 . . . . . . . . 4383 1 350 . 1 1 55 55 ALA HB3 H 1 1.40 . . 1 . . . . . . . . 4383 1 351 . 1 1 56 56 ARG H H 1 7.68 . . 1 . . . . . . . . 4383 1 352 . 1 1 56 56 ARG HA H 1 3.99 . . 1 . . . . . . . . 4383 1 353 . 1 1 56 56 ARG HB2 H 1 1.94 . . 1 . . . . . . . . 4383 1 354 . 1 1 56 56 ARG HB3 H 1 1.94 . . 1 . . . . . . . . 4383 1 355 . 1 1 56 56 ARG HG2 H 1 1.75 . . 1 . . . . . . . . 4383 1 356 . 1 1 56 56 ARG HG3 H 1 1.75 . . 1 . . . . . . . . 4383 1 357 . 1 1 56 56 ARG HD2 H 1 3.25 . . 1 . . . . . . . . 4383 1 358 . 1 1 56 56 ARG HD3 H 1 3.25 . . 1 . . . . . . . . 4383 1 359 . 1 1 56 56 ARG HE H 1 7.29 . . 1 . . . . . . . . 4383 1 360 . 1 1 57 57 GLY H H 1 7.54 . . 1 . . . . . . . . 4383 1 361 . 1 1 57 57 GLY HA2 H 1 4.26 . . 2 . . . . . . . . 4383 1 362 . 1 1 57 57 GLY HA3 H 1 3.77 . . 2 . . . . . . . . 4383 1 363 . 1 1 58 58 ILE H H 1 7.25 . . 1 . . . . . . . . 4383 1 364 . 1 1 58 58 ILE HA H 1 4.13 . . 1 . . . . . . . . 4383 1 365 . 1 1 58 58 ILE HB H 1 1.95 . . 1 . . . . . . . . 4383 1 366 . 1 1 58 58 ILE HG21 H 1 0.78 . . 1 . . . . . . . . 4383 1 367 . 1 1 58 58 ILE HG22 H 1 0.78 . . 1 . . . . . . . . 4383 1 368 . 1 1 58 58 ILE HG23 H 1 0.78 . . 1 . . . . . . . . 4383 1 369 . 1 1 58 58 ILE HG12 H 1 1.14 . . 2 . . . . . . . . 4383 1 370 . 1 1 58 58 ILE HG13 H 1 1.65 . . 2 . . . . . . . . 4383 1 371 . 1 1 58 58 ILE HD11 H 1 0.71 . . 1 . . . . . . . . 4383 1 372 . 1 1 58 58 ILE HD12 H 1 0.71 . . 1 . . . . . . . . 4383 1 373 . 1 1 58 58 ILE HD13 H 1 0.71 . . 1 . . . . . . . . 4383 1 374 . 1 1 59 59 HIS H H 1 8.71 . . 1 . . . . . . . . 4383 1 375 . 1 1 59 59 HIS HA H 1 4.58 . . 1 . . . . . . . . 4383 1 376 . 1 1 59 59 HIS HB2 H 1 3.20 . . 1 . . . . . . . . 4383 1 377 . 1 1 59 59 HIS HB3 H 1 3.20 . . 1 . . . . . . . . 4383 1 378 . 1 1 59 59 HIS HD2 H 1 7.32 . . 1 . . . . . . . . 4383 1 379 . 1 1 59 59 HIS HE1 H 1 8.59 . . 1 . . . . . . . . 4383 1 380 . 1 1 60 60 ASN H H 1 8.63 . . 1 . . . . . . . . 4383 1 381 . 1 1 60 60 ASN HA H 1 4.48 . . 1 . . . . . . . . 4383 1 382 . 1 1 60 60 ASN HB2 H 1 2.79 . . 2 . . . . . . . . 4383 1 383 . 1 1 60 60 ASN HB3 H 1 2.87 . . 2 . . . . . . . . 4383 1 384 . 1 1 60 60 ASN HD21 H 1 6.78 . . 2 . . . . . . . . 4383 1 385 . 1 1 60 60 ASN HD22 H 1 7.50 . . 2 . . . . . . . . 4383 1 386 . 1 1 61 61 LEU H H 1 7.54 . . 1 . . . . . . . . 4383 1 387 . 1 1 61 61 LEU HA H 1 3.84 . . 1 . . . . . . . . 4383 1 388 . 1 1 61 61 LEU HB2 H 1 1.49 . . 2 . . . . . . . . 4383 1 389 . 1 1 61 61 LEU HB3 H 1 1.73 . . 2 . . . . . . . . 4383 1 390 . 1 1 61 61 LEU HG H 1 1.39 . . 1 . . . . . . . . 4383 1 391 . 1 1 61 61 LEU HD11 H 1 0.78 . . 2 . . . . . . . . 4383 1 392 . 1 1 61 61 LEU HD12 H 1 0.78 . . 2 . . . . . . . . 4383 1 393 . 1 1 61 61 LEU HD13 H 1 0.78 . . 2 . . . . . . . . 4383 1 394 . 1 1 61 61 LEU HD21 H 1 0.87 . . 2 . . . . . . . . 4383 1 395 . 1 1 61 61 LEU HD22 H 1 0.87 . . 2 . . . . . . . . 4383 1 396 . 1 1 61 61 LEU HD23 H 1 0.87 . . 2 . . . . . . . . 4383 1 397 . 1 1 62 62 ASN H H 1 8.99 . . 1 . . . . . . . . 4383 1 398 . 1 1 62 62 ASN HA H 1 4.78 . . 1 . . . . . . . . 4383 1 399 . 1 1 62 62 ASN HB2 H 1 2.48 . . 2 . . . . . . . . 4383 1 400 . 1 1 62 62 ASN HB3 H 1 2.82 . . 2 . . . . . . . . 4383 1 401 . 1 1 62 62 ASN HD21 H 1 7.47 . . 2 . . . . . . . . 4383 1 402 . 1 1 62 62 ASN HD22 H 1 6.85 . . 2 . . . . . . . . 4383 1 403 . 1 1 63 63 GLU H H 1 8.71 . . 1 . . . . . . . . 4383 1 404 . 1 1 63 63 GLU HA H 1 3.87 . . 1 . . . . . . . . 4383 1 405 . 1 1 63 63 GLU HB2 H 1 2.08 . . 2 . . . . . . . . 4383 1 406 . 1 1 63 63 GLU HB3 H 1 1.99 . . 2 . . . . . . . . 4383 1 407 . 1 1 63 63 GLU HG2 H 1 2.27 . . 2 . . . . . . . . 4383 1 408 . 1 1 63 63 GLU HG3 H 1 2.34 . . 2 . . . . . . . . 4383 1 409 . 1 1 64 64 ASP H H 1 8.06 . . 1 . . . . . . . . 4383 1 410 . 1 1 64 64 ASP HA H 1 4.37 . . 1 . . . . . . . . 4383 1 411 . 1 1 64 64 ASP HB2 H 1 2.67 . . 2 . . . . . . . . 4383 1 412 . 1 1 64 64 ASP HB3 H 1 2.79 . . 2 . . . . . . . . 4383 1 413 . 1 1 65 65 ASN H H 1 8.19 . . 1 . . . . . . . . 4383 1 414 . 1 1 65 65 ASN HA H 1 4.14 . . 1 . . . . . . . . 4383 1 415 . 1 1 65 65 ASN HB2 H 1 1.10 . . 2 . . . . . . . . 4383 1 416 . 1 1 65 65 ASN HB3 H 1 2.41 . . 2 . . . . . . . . 4383 1 417 . 1 1 65 65 ASN HD21 H 1 6.78 . . 2 . . . . . . . . 4383 1 418 . 1 1 65 65 ASN HD22 H 1 6.93 . . 2 . . . . . . . . 4383 1 419 . 1 1 66 66 ALA H H 1 8.15 . . 1 . . . . . . . . 4383 1 420 . 1 1 66 66 ALA HA H 1 3.87 . . 1 . . . . . . . . 4383 1 421 . 1 1 66 66 ALA HB1 H 1 0.98 . . 1 . . . . . . . . 4383 1 422 . 1 1 66 66 ALA HB2 H 1 0.98 . . 1 . . . . . . . . 4383 1 423 . 1 1 66 66 ALA HB3 H 1 0.98 . . 1 . . . . . . . . 4383 1 424 . 1 1 67 67 ARG H H 1 8.38 . . 1 . . . . . . . . 4383 1 425 . 1 1 67 67 ARG HA H 1 4.06 . . 1 . . . . . . . . 4383 1 426 . 1 1 67 67 ARG HB2 H 1 1.95 . . 2 . . . . . . . . 4383 1 427 . 1 1 67 67 ARG HB3 H 1 2.06 . . 2 . . . . . . . . 4383 1 428 . 1 1 67 67 ARG HG2 H 1 1.86 . . 2 . . . . . . . . 4383 1 429 . 1 1 67 67 ARG HG3 H 1 1.75 . . 2 . . . . . . . . 4383 1 430 . 1 1 67 67 ARG HD2 H 1 3.24 . . 1 . . . . . . . . 4383 1 431 . 1 1 67 67 ARG HD3 H 1 3.24 . . 1 . . . . . . . . 4383 1 432 . 1 1 67 67 ARG HE H 1 7.38 . . 1 . . . . . . . . 4383 1 433 . 1 1 67 67 ARG HH11 H 1 8.76 . . 1 . . . . . . . . 4383 1 434 . 1 1 67 67 ARG HH12 H 1 8.76 . . 1 . . . . . . . . 4383 1 435 . 1 1 68 68 SER H H 1 7.70 . . 1 . . . . . . . . 4383 1 436 . 1 1 68 68 SER HA H 1 4.49 . . 1 . . . . . . . . 4383 1 437 . 1 1 68 68 SER HB2 H 1 4.08 . . 2 . . . . . . . . 4383 1 438 . 1 1 68 68 SER HB3 H 1 4.33 . . 2 . . . . . . . . 4383 1 439 . 1 1 69 69 ILE H H 1 7.38 . . 1 . . . . . . . . 4383 1 440 . 1 1 69 69 ILE HA H 1 3.79 . . 1 . . . . . . . . 4383 1 441 . 1 1 69 69 ILE HB H 1 2.17 . . 1 . . . . . . . . 4383 1 442 . 1 1 69 69 ILE HG21 H 1 0.98 . . 1 . . . . . . . . 4383 1 443 . 1 1 69 69 ILE HG22 H 1 0.98 . . 1 . . . . . . . . 4383 1 444 . 1 1 69 69 ILE HG23 H 1 0.98 . . 1 . . . . . . . . 4383 1 445 . 1 1 69 69 ILE HG12 H 1 0.99 . . 2 . . . . . . . . 4383 1 446 . 1 1 69 69 ILE HG13 H 1 2.50 . . 2 . . . . . . . . 4383 1 447 . 1 1 69 69 ILE HD11 H 1 1.11 . . 1 . . . . . . . . 4383 1 448 . 1 1 69 69 ILE HD12 H 1 1.11 . . 1 . . . . . . . . 4383 1 449 . 1 1 69 69 ILE HD13 H 1 1.11 . . 1 . . . . . . . . 4383 1 450 . 1 1 70 70 PRO HA H 1 4.29 . . 1 . . . . . . . . 4383 1 451 . 1 1 70 70 PRO HB2 H 1 2.16 . . 1 . . . . . . . . 4383 1 452 . 1 1 70 70 PRO HB3 H 1 2.16 . . 1 . . . . . . . . 4383 1 453 . 1 1 70 70 PRO HG2 H 1 1.74 . . 2 . . . . . . . . 4383 1 454 . 1 1 70 70 PRO HG3 H 1 2.31 . . 2 . . . . . . . . 4383 1 455 . 1 1 70 70 PRO HD2 H 1 3.75 . . 1 . . . . . . . . 4383 1 456 . 1 1 70 70 PRO HD3 H 1 3.75 . . 1 . . . . . . . . 4383 1 457 . 1 1 71 71 PRO HA H 1 4.39 . . 1 . . . . . . . . 4383 1 458 . 1 1 71 71 PRO HB2 H 1 1.98 . . 2 . . . . . . . . 4383 1 459 . 1 1 71 71 PRO HB3 H 1 2.27 . . 2 . . . . . . . . 4383 1 460 . 1 1 71 71 PRO HG2 H 1 2.15 . . 2 . . . . . . . . 4383 1 461 . 1 1 71 71 PRO HG3 H 1 2.25 . . 2 . . . . . . . . 4383 1 462 . 1 1 71 71 PRO HD2 H 1 3.58 . . 2 . . . . . . . . 4383 1 463 . 1 1 71 71 PRO HD3 H 1 3.65 . . 2 . . . . . . . . 4383 1 464 . 1 1 72 72 LYS H H 1 8.13 . . 1 . . . . . . . . 4383 1 465 . 1 1 72 72 LYS HA H 1 4.13 . . 1 . . . . . . . . 4383 1 466 . 1 1 72 72 LYS HB2 H 1 1.93 . . 1 . . . . . . . . 4383 1 467 . 1 1 72 72 LYS HB3 H 1 1.93 . . 1 . . . . . . . . 4383 1 468 . 1 1 72 72 LYS HG2 H 1 1.50 . . 2 . . . . . . . . 4383 1 469 . 1 1 72 72 LYS HG3 H 1 1.75 . . 2 . . . . . . . . 4383 1 470 . 1 1 72 72 LYS HD2 H 1 1.64 . . 1 . . . . . . . . 4383 1 471 . 1 1 72 72 LYS HD3 H 1 1.64 . . 1 . . . . . . . . 4383 1 472 . 1 1 72 72 LYS HE2 H 1 3.04 . . 2 . . . . . . . . 4383 1 473 . 1 1 72 72 LYS HE3 H 1 3.10 . . 2 . . . . . . . . 4383 1 474 . 1 1 73 73 CYS H H 1 8.24 . . 1 . . . . . . . . 4383 1 475 . 1 1 73 73 CYS HA H 1 4.85 . . 1 . . . . . . . . 4383 1 476 . 1 1 73 73 CYS HB2 H 1 2.82 . . 2 . . . . . . . . 4383 1 477 . 1 1 73 73 CYS HB3 H 1 2.98 . . 2 . . . . . . . . 4383 1 478 . 1 1 74 74 GLY H H 1 7.91 . . 1 . . . . . . . . 4383 1 479 . 1 1 74 74 GLY HA2 H 1 3.80 . . 2 . . . . . . . . 4383 1 480 . 1 1 74 74 GLY HA3 H 1 3.98 . . 2 . . . . . . . . 4383 1 481 . 1 1 75 75 VAL H H 1 8.12 . . 1 . . . . . . . . 4383 1 482 . 1 1 75 75 VAL HA H 1 4.08 . . 1 . . . . . . . . 4383 1 483 . 1 1 75 75 VAL HB H 1 1.54 . . 1 . . . . . . . . 4383 1 484 . 1 1 75 75 VAL HG11 H 1 0.55 . . 2 . . . . . . . . 4383 1 485 . 1 1 75 75 VAL HG12 H 1 0.55 . . 2 . . . . . . . . 4383 1 486 . 1 1 75 75 VAL HG13 H 1 0.55 . . 2 . . . . . . . . 4383 1 487 . 1 1 75 75 VAL HG21 H 1 0.66 . . 2 . . . . . . . . 4383 1 488 . 1 1 75 75 VAL HG22 H 1 0.66 . . 2 . . . . . . . . 4383 1 489 . 1 1 75 75 VAL HG23 H 1 0.66 . . 2 . . . . . . . . 4383 1 490 . 1 1 76 76 ASN H H 1 8.47 . . 1 . . . . . . . . 4383 1 491 . 1 1 76 76 ASN HA H 1 4.59 . . 1 . . . . . . . . 4383 1 492 . 1 1 76 76 ASN HB2 H 1 2.57 . . 2 . . . . . . . . 4383 1 493 . 1 1 76 76 ASN HB3 H 1 2.74 . . 2 . . . . . . . . 4383 1 494 . 1 1 76 76 ASN HD21 H 1 6.80 . . 2 . . . . . . . . 4383 1 495 . 1 1 76 76 ASN HD22 H 1 7.45 . . 2 . . . . . . . . 4383 1 496 . 1 1 77 77 LEU H H 1 8.81 . . 1 . . . . . . . . 4383 1 497 . 1 1 77 77 LEU HA H 1 4.56 . . 1 . . . . . . . . 4383 1 498 . 1 1 77 77 LEU HB2 H 1 1.06 . . 1 . . . . . . . . 4383 1 499 . 1 1 77 77 LEU HB3 H 1 1.06 . . 1 . . . . . . . . 4383 1 500 . 1 1 77 77 LEU HD11 H 1 0.65 . . 2 . . . . . . . . 4383 1 501 . 1 1 77 77 LEU HD12 H 1 0.65 . . 2 . . . . . . . . 4383 1 502 . 1 1 77 77 LEU HD13 H 1 0.65 . . 2 . . . . . . . . 4383 1 503 . 1 1 77 77 LEU HD21 H 1 0.78 . . 2 . . . . . . . . 4383 1 504 . 1 1 77 77 LEU HD22 H 1 0.78 . . 2 . . . . . . . . 4383 1 505 . 1 1 77 77 LEU HD23 H 1 0.78 . . 2 . . . . . . . . 4383 1 506 . 1 1 78 78 PRO HA H 1 4.63 . . 1 . . . . . . . . 4383 1 507 . 1 1 78 78 PRO HB2 H 1 2.22 . . 2 . . . . . . . . 4383 1 508 . 1 1 78 78 PRO HB3 H 1 2.16 . . 2 . . . . . . . . 4383 1 509 . 1 1 78 78 PRO HG2 H 1 1.93 . . 2 . . . . . . . . 4383 1 510 . 1 1 78 78 PRO HG3 H 1 2.32 . . 2 . . . . . . . . 4383 1 511 . 1 1 78 78 PRO HD2 H 1 3.37 . . 2 . . . . . . . . 4383 1 512 . 1 1 78 78 PRO HD3 H 1 3.87 . . 2 . . . . . . . . 4383 1 513 . 1 1 79 79 TYR H H 1 6.63 . . 1 . . . . . . . . 4383 1 514 . 1 1 79 79 TYR HA H 1 4.74 . . 1 . . . . . . . . 4383 1 515 . 1 1 79 79 TYR HB2 H 1 3.08 . . 1 . . . . . . . . 4383 1 516 . 1 1 79 79 TYR HB3 H 1 3.08 . . 1 . . . . . . . . 4383 1 517 . 1 1 79 79 TYR HD1 H 1 6.74 . . 1 . . . . . . . . 4383 1 518 . 1 1 79 79 TYR HD2 H 1 6.74 . . 1 . . . . . . . . 4383 1 519 . 1 1 79 79 TYR HE1 H 1 6.63 . . 1 . . . . . . . . 4383 1 520 . 1 1 79 79 TYR HE2 H 1 6.63 . . 1 . . . . . . . . 4383 1 521 . 1 1 80 80 THR H H 1 8.12 . . 1 . . . . . . . . 4383 1 522 . 1 1 80 80 THR HA H 1 4.62 . . 1 . . . . . . . . 4383 1 523 . 1 1 80 80 THR HB H 1 4.33 . . 1 . . . . . . . . 4383 1 524 . 1 1 80 80 THR HG21 H 1 1.32 . . 1 . . . . . . . . 4383 1 525 . 1 1 80 80 THR HG22 H 1 1.32 . . 1 . . . . . . . . 4383 1 526 . 1 1 80 80 THR HG23 H 1 1.32 . . 1 . . . . . . . . 4383 1 527 . 1 1 81 81 ILE H H 1 8.68 . . 1 . . . . . . . . 4383 1 528 . 1 1 81 81 ILE HA H 1 3.85 . . 1 . . . . . . . . 4383 1 529 . 1 1 81 81 ILE HD11 H 1 0.84 . . 1 . . . . . . . . 4383 1 530 . 1 1 81 81 ILE HD12 H 1 0.84 . . 1 . . . . . . . . 4383 1 531 . 1 1 81 81 ILE HD13 H 1 0.84 . . 1 . . . . . . . . 4383 1 532 . 1 1 82 82 SER H H 1 6.98 . . 1 . . . . . . . . 4383 1 533 . 1 1 82 82 SER HA H 1 4.55 . . 1 . . . . . . . . 4383 1 534 . 1 1 82 82 SER HB2 H 1 3.92 . . 1 . . . . . . . . 4383 1 535 . 1 1 82 82 SER HB3 H 1 3.92 . . 1 . . . . . . . . 4383 1 536 . 1 1 83 83 LEU H H 1 9.03 . . 1 . . . . . . . . 4383 1 537 . 1 1 83 83 LEU HA H 1 4.30 . . 1 . . . . . . . . 4383 1 538 . 1 1 83 83 LEU HB2 H 1 1.60 . . 2 . . . . . . . . 4383 1 539 . 1 1 83 83 LEU HB3 H 1 1.67 . . 2 . . . . . . . . 4383 1 540 . 1 1 83 83 LEU HG H 1 1.61 . . 1 . . . . . . . . 4383 1 541 . 1 1 83 83 LEU HD11 H 1 0.85 . . 2 . . . . . . . . 4383 1 542 . 1 1 83 83 LEU HD12 H 1 0.85 . . 2 . . . . . . . . 4383 1 543 . 1 1 83 83 LEU HD13 H 1 0.85 . . 2 . . . . . . . . 4383 1 544 . 1 1 83 83 LEU HD21 H 1 0.92 . . 2 . . . . . . . . 4383 1 545 . 1 1 83 83 LEU HD22 H 1 0.92 . . 2 . . . . . . . . 4383 1 546 . 1 1 83 83 LEU HD23 H 1 0.92 . . 2 . . . . . . . . 4383 1 547 . 1 1 84 84 ASN H H 1 8.28 . . 1 . . . . . . . . 4383 1 548 . 1 1 84 84 ASN HA H 1 4.86 . . 1 . . . . . . . . 4383 1 549 . 1 1 84 84 ASN HB2 H 1 2.56 . . 2 . . . . . . . . 4383 1 550 . 1 1 84 84 ASN HB3 H 1 2.88 . . 2 . . . . . . . . 4383 1 551 . 1 1 84 84 ASN HD21 H 1 6.86 . . 2 . . . . . . . . 4383 1 552 . 1 1 84 84 ASN HD22 H 1 7.52 . . 2 . . . . . . . . 4383 1 553 . 1 1 85 85 ILE H H 1 7.20 . . 1 . . . . . . . . 4383 1 554 . 1 1 85 85 ILE HA H 1 4.08 . . 1 . . . . . . . . 4383 1 555 . 1 1 85 85 ILE HB H 1 1.83 . . 1 . . . . . . . . 4383 1 556 . 1 1 85 85 ILE HG21 H 1 0.89 . . 1 . . . . . . . . 4383 1 557 . 1 1 85 85 ILE HG22 H 1 0.89 . . 1 . . . . . . . . 4383 1 558 . 1 1 85 85 ILE HG23 H 1 0.89 . . 1 . . . . . . . . 4383 1 559 . 1 1 85 85 ILE HG12 H 1 1.11 . . 2 . . . . . . . . 4383 1 560 . 1 1 85 85 ILE HG13 H 1 1.43 . . 2 . . . . . . . . 4383 1 561 . 1 1 85 85 ILE HD11 H 1 0.78 . . 1 . . . . . . . . 4383 1 562 . 1 1 85 85 ILE HD12 H 1 0.78 . . 1 . . . . . . . . 4383 1 563 . 1 1 85 85 ILE HD13 H 1 0.78 . . 1 . . . . . . . . 4383 1 564 . 1 1 86 86 ASP H H 1 8.31 . . 1 . . . . . . . . 4383 1 565 . 1 1 86 86 ASP HA H 1 4.77 . . 1 . . . . . . . . 4383 1 566 . 1 1 86 86 ASP HB2 H 1 2.57 . . 2 . . . . . . . . 4383 1 567 . 1 1 86 86 ASP HB3 H 1 2.88 . . 2 . . . . . . . . 4383 1 568 . 1 1 87 87 CYS H H 1 8.60 . . 1 . . . . . . . . 4383 1 569 . 1 1 87 87 CYS HA H 1 4.66 . . 1 . . . . . . . . 4383 1 570 . 1 1 87 87 CYS HB2 H 1 2.86 . . 2 . . . . . . . . 4383 1 571 . 1 1 87 87 CYS HB3 H 1 3.31 . . 2 . . . . . . . . 4383 1 572 . 1 1 88 88 SER H H 1 8.60 . . 1 . . . . . . . . 4383 1 573 . 1 1 88 88 SER HA H 1 4.33 . . 1 . . . . . . . . 4383 1 574 . 1 1 88 88 SER HB2 H 1 3.92 . . 2 . . . . . . . . 4383 1 575 . 1 1 88 88 SER HB3 H 1 4.03 . . 2 . . . . . . . . 4383 1 576 . 1 1 89 89 ARG H H 1 7.47 . . 1 . . . . . . . . 4383 1 577 . 1 1 89 89 ARG HA H 1 4.58 . . 1 . . . . . . . . 4383 1 578 . 1 1 89 89 ARG HB2 H 1 1.66 . . 2 . . . . . . . . 4383 1 579 . 1 1 89 89 ARG HB3 H 1 2.14 . . 2 . . . . . . . . 4383 1 580 . 1 1 89 89 ARG HG2 H 1 1.52 . . 2 . . . . . . . . 4383 1 581 . 1 1 89 89 ARG HG3 H 1 1.65 . . 2 . . . . . . . . 4383 1 582 . 1 1 89 89 ARG HD2 H 1 3.18 . . 1 . . . . . . . . 4383 1 583 . 1 1 89 89 ARG HD3 H 1 3.18 . . 1 . . . . . . . . 4383 1 584 . 1 1 89 89 ARG HE H 1 7.12 . . 1 . . . . . . . . 4383 1 585 . 1 1 90 90 VAL H H 1 6.76 . . 1 . . . . . . . . 4383 1 586 . 1 1 90 90 VAL HA H 1 4.20 . . 1 . . . . . . . . 4383 1 587 . 1 1 90 90 VAL HB H 1 2.33 . . 1 . . . . . . . . 4383 1 588 . 1 1 90 90 VAL HG11 H 1 0.90 . . 1 . . . . . . . . 4383 1 589 . 1 1 90 90 VAL HG12 H 1 0.90 . . 1 . . . . . . . . 4383 1 590 . 1 1 90 90 VAL HG13 H 1 0.90 . . 1 . . . . . . . . 4383 1 591 . 1 1 90 90 VAL HG21 H 1 0.90 . . 1 . . . . . . . . 4383 1 592 . 1 1 90 90 VAL HG22 H 1 0.90 . . 1 . . . . . . . . 4383 1 593 . 1 1 90 90 VAL HG23 H 1 0.90 . . 1 . . . . . . . . 4383 1 stop_ save_