data_1393 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 1393 _Entry.Title ; Identification and Description of alpha-Helical Regions in Horse Muscle Acylphosphatase by 1H Nuclear Magnetic Resonance Spectroscopy ; _Entry.Type . _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Vladimir Saudek . . . 1393 2 R. Atkinson . Andrew . 1393 3 Robert Williams . J.P. . 1393 4 G. Ramponi . . . 1393 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 1393 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 173 1393 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 6 . . 2010-06-14 . revision BMRB 'Complete natural source information' 1393 5 . . 2008-09-30 . revision BMRB 'Updating non-standard residue' 1393 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1393 3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 1393 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1393 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1393 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 1393 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Saudek, Vladimir, Atkinson, R. Andrew, Williams, Robert J. P., Ramponi, G., "Identification and Description of alpha-Helical Regions in Horse Muscle Acylphosphatase by 1H Nuclear Magnetic Resonance Spectroscopy," J. Mol. Biol. 205, 229-239 (1989). ; _Citation.Title ; Identification and Description of alpha-Helical Regions in Horse Muscle Acylphosphatase by 1H Nuclear Magnetic Resonance Spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 205 _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 229 _Citation.Page_last 239 _Citation.Year 1989 _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 Vladimir Saudek . . . 1393 1 2 R. Atkinson . Andrew . 1393 1 3 Robert Williams . J.P. . 1393 1 4 G. Ramponi . . . 1393 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_acylphosphatase _Assembly.Sf_category assembly _Assembly.Sf_framecode system_acylphosphatase _Assembly.Entry_ID 1393 _Assembly.ID 1 _Assembly.Name acylphosphatase _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 . _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 acylphosphatase 1 $acylphosphatase . . . . . . . . . 1393 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID acylphosphatase system 1393 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_acylphosphatase _Entity.Sf_category entity _Entity.Sf_framecode acylphosphatase _Entity.Entry_ID 1393 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name acylphosphatase _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 ; XTARPLKSVDYEVFGRVQGV XFRMYAEDEARKIGVVGWVK NTSKGTVTGQVQGPEEKVNS MKSWLSKVGSPSSRIDRTNF SNEKTISKLEYSNFSVRY ; _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 98 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 2015-11-26 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 1394 . acylphosphatase . . . . . 98.98 98 100.00 100.00 2.07e-61 . . . . 1393 1 2 no BMRB 329 . acylphosphatase . . . . . 98.98 98 100.00 100.00 2.07e-61 . . . . 1393 1 3 no PDB 1APS . "Three-Dimensional Structure Of Acylphosphatase. Refinement And Structure Analysis" . . . . . 98.98 98 98.97 98.97 1.40e-61 . . . . 1393 1 4 no REF XP_003362997 . "PREDICTED: acylphosphatase-2 [Equus caballus]" . . . . . 98.98 127 98.97 98.97 4.04e-62 . . . . 1393 1 5 no REF XP_004436701 . "PREDICTED: acylphosphatase-2 [Ceratotherium simum simum]" . . . . . 98.98 127 97.94 97.94 2.60e-61 . . . . 1393 1 6 no REF XP_008529822 . "PREDICTED: acylphosphatase-2-like [Equus przewalskii]" . . . . . 61.22 90 98.33 98.33 7.45e-34 . . . . 1393 1 7 no SP P00818 . "RecName: Full=Acylphosphatase-2; AltName: Full=Acylphosphatase, muscle type isozyme; AltName: Full=Acylphosphate phosphohydrola" . . . . . 98.98 99 98.97 98.97 1.15e-61 . . . . 1393 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID acylphosphatase common 1393 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 1 SAC . 1393 1 2 2 THR . 1393 1 3 3 ALA . 1393 1 4 4 ARG . 1393 1 5 5 PRO . 1393 1 6 6 LEU . 1393 1 7 7 LYS . 1393 1 8 8 SER . 1393 1 9 9 VAL . 1393 1 10 10 ASP . 1393 1 11 11 TYR . 1393 1 12 12 GLU . 1393 1 13 13 VAL . 1393 1 14 14 PHE . 1393 1 15 15 GLY . 1393 1 16 16 ARG . 1393 1 17 17 VAL . 1393 1 18 18 GLN . 1393 1 19 19 GLY . 1393 1 20 20 VAL . 1393 1 21 21 C_Gsh . 1393 1 22 22 PHE . 1393 1 23 23 ARG . 1393 1 24 24 MET . 1393 1 25 25 TYR . 1393 1 26 26 ALA . 1393 1 27 27 GLU . 1393 1 28 28 ASP . 1393 1 29 29 GLU . 1393 1 30 30 ALA . 1393 1 31 31 ARG . 1393 1 32 32 LYS . 1393 1 33 33 ILE . 1393 1 34 34 GLY . 1393 1 35 35 VAL . 1393 1 36 36 VAL . 1393 1 37 37 GLY . 1393 1 38 38 TRP . 1393 1 39 39 VAL . 1393 1 40 40 LYS . 1393 1 41 41 ASN . 1393 1 42 42 THR . 1393 1 43 43 SER . 1393 1 44 44 LYS . 1393 1 45 45 GLY . 1393 1 46 46 THR . 1393 1 47 47 VAL . 1393 1 48 48 THR . 1393 1 49 49 GLY . 1393 1 50 50 GLN . 1393 1 51 51 VAL . 1393 1 52 52 GLN . 1393 1 53 53 GLY . 1393 1 54 54 PRO . 1393 1 55 55 GLU . 1393 1 56 56 GLU . 1393 1 57 57 LYS . 1393 1 58 58 VAL . 1393 1 59 59 ASN . 1393 1 60 60 SER . 1393 1 61 61 MET . 1393 1 62 62 LYS . 1393 1 63 63 SER . 1393 1 64 64 TRP . 1393 1 65 65 LEU . 1393 1 66 66 SER . 1393 1 67 67 LYS . 1393 1 68 68 VAL . 1393 1 69 69 GLY . 1393 1 70 70 SER . 1393 1 71 71 PRO . 1393 1 72 72 SER . 1393 1 73 73 SER . 1393 1 74 74 ARG . 1393 1 75 75 ILE . 1393 1 76 76 ASP . 1393 1 77 77 ARG . 1393 1 78 78 THR . 1393 1 79 79 ASN . 1393 1 80 80 PHE . 1393 1 81 81 SER . 1393 1 82 82 ASN . 1393 1 83 83 GLU . 1393 1 84 84 LYS . 1393 1 85 85 THR . 1393 1 86 86 ILE . 1393 1 87 87 SER . 1393 1 88 88 LYS . 1393 1 89 89 LEU . 1393 1 90 90 GLU . 1393 1 91 91 TYR . 1393 1 92 92 SER . 1393 1 93 93 ASN . 1393 1 94 94 PHE . 1393 1 95 95 SER . 1393 1 96 96 VAL . 1393 1 97 97 ARG . 1393 1 98 98 TYR . 1393 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 . SAC 1 1 1393 1 . THR 2 2 1393 1 . ALA 3 3 1393 1 . ARG 4 4 1393 1 . PRO 5 5 1393 1 . LEU 6 6 1393 1 . LYS 7 7 1393 1 . SER 8 8 1393 1 . VAL 9 9 1393 1 . ASP 10 10 1393 1 . TYR 11 11 1393 1 . GLU 12 12 1393 1 . VAL 13 13 1393 1 . PHE 14 14 1393 1 . GLY 15 15 1393 1 . ARG 16 16 1393 1 . VAL 17 17 1393 1 . GLN 18 18 1393 1 . GLY 19 19 1393 1 . VAL 20 20 1393 1 . C_Gsh 21 21 1393 1 . PHE 22 22 1393 1 . ARG 23 23 1393 1 . MET 24 24 1393 1 . TYR 25 25 1393 1 . ALA 26 26 1393 1 . GLU 27 27 1393 1 . ASP 28 28 1393 1 . GLU 29 29 1393 1 . ALA 30 30 1393 1 . ARG 31 31 1393 1 . LYS 32 32 1393 1 . ILE 33 33 1393 1 . GLY 34 34 1393 1 . VAL 35 35 1393 1 . VAL 36 36 1393 1 . GLY 37 37 1393 1 . TRP 38 38 1393 1 . VAL 39 39 1393 1 . LYS 40 40 1393 1 . ASN 41 41 1393 1 . THR 42 42 1393 1 . SER 43 43 1393 1 . LYS 44 44 1393 1 . GLY 45 45 1393 1 . THR 46 46 1393 1 . VAL 47 47 1393 1 . THR 48 48 1393 1 . GLY 49 49 1393 1 . GLN 50 50 1393 1 . VAL 51 51 1393 1 . GLN 52 52 1393 1 . GLY 53 53 1393 1 . PRO 54 54 1393 1 . GLU 55 55 1393 1 . GLU 56 56 1393 1 . LYS 57 57 1393 1 . VAL 58 58 1393 1 . ASN 59 59 1393 1 . SER 60 60 1393 1 . MET 61 61 1393 1 . LYS 62 62 1393 1 . SER 63 63 1393 1 . TRP 64 64 1393 1 . LEU 65 65 1393 1 . SER 66 66 1393 1 . LYS 67 67 1393 1 . VAL 68 68 1393 1 . GLY 69 69 1393 1 . SER 70 70 1393 1 . PRO 71 71 1393 1 . SER 72 72 1393 1 . SER 73 73 1393 1 . ARG 74 74 1393 1 . ILE 75 75 1393 1 . ASP 76 76 1393 1 . ARG 77 77 1393 1 . THR 78 78 1393 1 . ASN 79 79 1393 1 . PHE 80 80 1393 1 . SER 81 81 1393 1 . ASN 82 82 1393 1 . GLU 83 83 1393 1 . LYS 84 84 1393 1 . THR 85 85 1393 1 . ILE 86 86 1393 1 . SER 87 87 1393 1 . LYS 88 88 1393 1 . LEU 89 89 1393 1 . GLU 90 90 1393 1 . TYR 91 91 1393 1 . SER 92 92 1393 1 . ASN 93 93 1393 1 . PHE 94 94 1393 1 . SER 95 95 1393 1 . VAL 96 96 1393 1 . ARG 97 97 1393 1 . TYR 98 98 1393 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 1393 _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 $acylphosphatase . 9796 organism . 'Equus caballus' Horse . . Eukaryota Metazoa Equus caballus . . . . muscle . . . . . . . . . . . . . . . . 1393 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 1393 _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 $acylphosphatase . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1393 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SAC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SAC _Chem_comp.Entry_ID 1393 _Chem_comp.ID SAC _Chem_comp.Provenance PDB _Chem_comp.Name N-ACETYL-SERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SAC _Chem_comp.PDB_code SAC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code SAC _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 10 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O4' _Chem_comp.Formula_weight 147.129 _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 1EVU _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1 InChI InChI 1.03 1393 SAC JJIHLJJYMXLCOY-BYPYZUCNSA-N InChIKey InChI 1.03 1393 SAC O=C(O)C(NC(=O)C)CO SMILES ACDLabs 10.04 1393 SAC CC(=O)N[CH](CO)C(O)=O SMILES CACTVS 3.341 1393 SAC CC(=O)NC(CO)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 1393 SAC CC(=O)N[C@@H](CO)C(O)=O SMILES_CANONICAL CACTVS 3.341 1393 SAC CC(=O)N[C@@H](CO)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 1393 SAC 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 N-acetyl-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 1393 SAC '(2S)-2-acetamido-3-hydroxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 1393 SAC 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 C C C C . C . . N 0 . . . 1 no no . . . . 28.033 . -23.481 . 51.295 . -0.959 -0.012 -0.975 6 . 1393 SAC C1A C1A C1A C1A . C . . N 0 . . . 1 no no . . . . 28.800 . -20.442 . 52.184 . 0.209 0.164 2.017 1 . 1393 SAC C2A C2A C2A C2A . C . . N 0 . . . 1 no no . . . . 27.582 . -20.920 . 52.921 . 0.302 -0.529 3.351 2 . 1393 SAC CA CA CA CA . C . . S 0 . . . 1 no no . . . . 28.095 . -22.115 . 50.607 . 0.425 0.170 -0.409 5 . 1393 SAC CB CB CB CB . C . . N 0 . . . 1 no no . . . . 28.387 . -22.131 . 49.125 . 1.452 -0.432 -1.370 9 . 1393 SAC H H H HN . H . . N 0 . . . 1 no no . . . . 30.122 . -21.360 . 50.974 . 0.794 -1.432 0.933 14 . 1393 SAC H2A1 H2A1 H2A1 1H2A . H . . N 0 . . . 0 no no . . . . 26.971 . -21.843 . 52.789 . 0.019 0.164 4.142 11 . 1393 SAC H2A2 H2A2 H2A2 2H2A . H . . N 0 . . . 0 no no . . . . 27.880 . -20.924 . 53.995 . -0.370 -1.387 3.363 12 . 1393 SAC H2A3 H2A3 H2A3 3H2A . H . . N 0 . . . 0 no no . . . . 26.852 . -20.080 . 52.843 . 1.325 -0.868 3.515 13 . 1393 SAC HA HA HA HA . H . . N 0 . . . 1 no no . . . . 27.067 . -21.701 . 50.733 . 0.628 1.233 -0.281 15 . 1393 SAC HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 29.461 . -21.872 . 48.977 . 2.453 -0.300 -0.960 17 . 1393 SAC HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 28.359 . -23.189 . 48.774 . 1.249 -1.495 -1.498 18 . 1393 SAC HG HG HG HOG . H . . N 0 . . . 1 no no . . . . 27.817 . -21.377 . 47.325 . 2.026 -0.183 -3.209 19 . 1393 SAC HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 27.511 . -25.336 . 51.016 . -2.553 -1.232 -1.044 16 . 1393 SAC N N N N . N . . N 0 . . . 1 no no . . . . 29.134 . -21.312 . 51.223 . 0.515 -0.504 0.887 4 . 1393 SAC O O O O . O . . N 0 . . . 1 no no . . . . 28.600 . -23.731 . 52.381 . -1.434 0.834 -1.694 7 . 1393 SAC OAC OAC OAC OAC . O . . N 0 . . . 1 no no . . . . 29.486 . -19.404 . 52.332 . -0.139 1.324 1.960 3 . 1393 SAC OG OG OG OG . O . . N 0 . . . 1 no no . . . . 27.634 . -21.367 . 48.257 . 1.364 0.225 -2.635 10 . 1393 SAC OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 27.550 . -24.489 . 50.589 . -1.665 -1.115 -0.681 8 . 1393 SAC 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 C1A C2A no N 1 . 1393 SAC 2 . DOUB C1A OAC no N 2 . 1393 SAC 3 . SING C1A N no N 3 . 1393 SAC 4 . SING C2A H2A1 no N 4 . 1393 SAC 5 . SING C2A H2A2 no N 5 . 1393 SAC 6 . SING C2A H2A3 no N 6 . 1393 SAC 7 . SING N CA no N 7 . 1393 SAC 8 . SING N H no N 8 . 1393 SAC 9 . SING CA C no N 9 . 1393 SAC 10 . SING CA CB no N 10 . 1393 SAC 11 . SING CA HA no N 11 . 1393 SAC 12 . DOUB C O no N 12 . 1393 SAC 13 . SING C OXT no N 13 . 1393 SAC 14 . SING OXT HXT no N 14 . 1393 SAC 15 . SING CB OG no N 15 . 1393 SAC 16 . SING CB HB2 no N 16 . 1393 SAC 17 . SING CB HB3 no N 17 . 1393 SAC 18 . SING OG HG no N 18 . 1393 SAC stop_ save_ save_C_Gsh _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode C_Gsh _Chem_comp.Entry_ID 1393 _Chem_comp.ID C_Gsh _Chem_comp.Provenance . _Chem_comp.Name 'glutathionyl L-cysteine' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _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 . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula . _Chem_comp.Formula_weight . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'glutathionyl L-cysteine' common 1393 C_Gsh C_Gsh abbreviation 1393 C_Gsh stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 1393 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 1393 _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 3.2 . n/a 1393 1 temperature 310 . K 1393 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 1393 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer . _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength . save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 1393 _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_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 1393 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 1393 _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 . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 1393 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_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 1393 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 . 1393 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 22 22 PHE HA H 1 3.97 . . 1 . . . . . . . . 1393 1 2 . 1 1 22 22 PHE HB2 H 1 3.52 . . 2 . . . . . . . . 1393 1 3 . 1 1 22 22 PHE HB3 H 1 3.03 . . 2 . . . . . . . . 1393 1 4 . 1 1 22 22 PHE HD1 H 1 7.13 . . 1 . . . . . . . . 1393 1 5 . 1 1 22 22 PHE HD2 H 1 7.13 . . 1 . . . . . . . . 1393 1 6 . 1 1 22 22 PHE HE1 H 1 7.2 . . 1 . . . . . . . . 1393 1 7 . 1 1 22 22 PHE HE2 H 1 7.2 . . 1 . . . . . . . . 1393 1 8 . 1 1 22 22 PHE HZ H 1 7.17 . . 1 . . . . . . . . 1393 1 9 . 1 1 23 23 ARG H H 1 8.7 . . 1 . . . . . . . . 1393 1 10 . 1 1 23 23 ARG HA H 1 4.1 . . 1 . . . . . . . . 1393 1 11 . 1 1 23 23 ARG HB2 H 1 1.95 . . 1 . . . . . . . . 1393 1 12 . 1 1 23 23 ARG HB3 H 1 1.95 . . 1 . . . . . . . . 1393 1 13 . 1 1 23 23 ARG HG2 H 1 1.83 . . 1 . . . . . . . . 1393 1 14 . 1 1 23 23 ARG HG3 H 1 1.83 . . 1 . . . . . . . . 1393 1 15 . 1 1 23 23 ARG HD2 H 1 3.42 . . 1 . . . . . . . . 1393 1 16 . 1 1 23 23 ARG HD3 H 1 3.42 . . 1 . . . . . . . . 1393 1 17 . 1 1 24 24 MET H H 1 7.5 . . 1 . . . . . . . . 1393 1 18 . 1 1 24 24 MET HA H 1 4.17 . . 1 . . . . . . . . 1393 1 19 . 1 1 24 24 MET HB2 H 1 2.26 . . 2 . . . . . . . . 1393 1 20 . 1 1 24 24 MET HB3 H 1 2.17 . . 2 . . . . . . . . 1393 1 21 . 1 1 24 24 MET HG2 H 1 2.69 . . 1 . . . . . . . . 1393 1 22 . 1 1 24 24 MET HG3 H 1 2.69 . . 1 . . . . . . . . 1393 1 23 . 1 1 25 25 TYR H H 1 8.07 . . 1 . . . . . . . . 1393 1 24 . 1 1 25 25 TYR HA H 1 4.1 . . 1 . . . . . . . . 1393 1 25 . 1 1 25 25 TYR HB2 H 1 3.02 . . 2 . . . . . . . . 1393 1 26 . 1 1 25 25 TYR HB3 H 1 3.08 . . 2 . . . . . . . . 1393 1 27 . 1 1 25 25 TYR HD1 H 1 7.57 . . 1 . . . . . . . . 1393 1 28 . 1 1 25 25 TYR HD2 H 1 7.57 . . 1 . . . . . . . . 1393 1 29 . 1 1 25 25 TYR HE1 H 1 6.78 . . 1 . . . . . . . . 1393 1 30 . 1 1 25 25 TYR HE2 H 1 6.78 . . 1 . . . . . . . . 1393 1 31 . 1 1 26 26 ALA H H 1 8.77 . . 1 . . . . . . . . 1393 1 32 . 1 1 26 26 ALA HA H 1 3 . . 1 . . . . . . . . 1393 1 33 . 1 1 26 26 ALA HB1 H 1 1.32 . . 1 . . . . . . . . 1393 1 34 . 1 1 26 26 ALA HB2 H 1 1.32 . . 1 . . . . . . . . 1393 1 35 . 1 1 26 26 ALA HB3 H 1 1.32 . . 1 . . . . . . . . 1393 1 36 . 1 1 27 27 GLU H H 1 7.78 . . 1 . . . . . . . . 1393 1 37 . 1 1 27 27 GLU HA H 1 3.74 . . 1 . . . . . . . . 1393 1 38 . 1 1 27 27 GLU HB2 H 1 2.17 . . 2 . . . . . . . . 1393 1 39 . 1 1 27 27 GLU HB3 H 1 2.26 . . 2 . . . . . . . . 1393 1 40 . 1 1 27 27 GLU HG2 H 1 2.41 . . 2 . . . . . . . . 1393 1 41 . 1 1 27 27 GLU HG3 H 1 2.56 . . 2 . . . . . . . . 1393 1 42 . 1 1 28 28 ASP H H 1 7.62 . . 1 . . . . . . . . 1393 1 43 . 1 1 28 28 ASP HA H 1 4.22 . . 1 . . . . . . . . 1393 1 44 . 1 1 28 28 ASP HB2 H 1 2.54 . . 2 . . . . . . . . 1393 1 45 . 1 1 28 28 ASP HB3 H 1 2.6 . . 2 . . . . . . . . 1393 1 46 . 1 1 29 29 GLU H H 1 7.79 . . 1 . . . . . . . . 1393 1 47 . 1 1 29 29 GLU HA H 1 3.69 . . 1 . . . . . . . . 1393 1 48 . 1 1 29 29 GLU HB2 H 1 .48 . . 2 . . . . . . . . 1393 1 49 . 1 1 29 29 GLU HB3 H 1 .99 . . 2 . . . . . . . . 1393 1 50 . 1 1 29 29 GLU HG2 H 1 1.43 . . 1 . . . . . . . . 1393 1 51 . 1 1 29 29 GLU HG3 H 1 1.43 . . 1 . . . . . . . . 1393 1 52 . 1 1 30 30 ALA H H 1 7.87 . . 1 . . . . . . . . 1393 1 53 . 1 1 30 30 ALA HA H 1 3.47 . . 1 . . . . . . . . 1393 1 54 . 1 1 30 30 ALA HB1 H 1 .24 . . 1 . . . . . . . . 1393 1 55 . 1 1 30 30 ALA HB2 H 1 .24 . . 1 . . . . . . . . 1393 1 56 . 1 1 30 30 ALA HB3 H 1 .24 . . 1 . . . . . . . . 1393 1 57 . 1 1 31 31 ARG H H 1 7.64 . . 1 . . . . . . . . 1393 1 58 . 1 1 31 31 ARG HA H 1 4.19 . . 1 . . . . . . . . 1393 1 59 . 1 1 31 31 ARG HB2 H 1 1.93 . . 1 . . . . . . . . 1393 1 60 . 1 1 31 31 ARG HB3 H 1 1.93 . . 1 . . . . . . . . 1393 1 61 . 1 1 31 31 ARG HG2 H 1 1.76 . . 1 . . . . . . . . 1393 1 62 . 1 1 31 31 ARG HG3 H 1 1.76 . . 1 . . . . . . . . 1393 1 63 . 1 1 31 31 ARG HD2 H 1 3.28 . . 1 . . . . . . . . 1393 1 64 . 1 1 31 31 ARG HD3 H 1 3.28 . . 1 . . . . . . . . 1393 1 65 . 1 1 31 31 ARG HE H 1 7.14 . . 1 . . . . . . . . 1393 1 66 . 1 1 32 32 LYS H H 1 7.55 . . 1 . . . . . . . . 1393 1 67 . 1 1 32 32 LYS HA H 1 3.93 . . 1 . . . . . . . . 1393 1 68 . 1 1 32 32 LYS HB2 H 1 1.5 . . 2 . . . . . . . . 1393 1 69 . 1 1 32 32 LYS HB3 H 1 1.81 . . 2 . . . . . . . . 1393 1 70 . 1 1 32 32 LYS HG2 H 1 1.45 . . 1 . . . . . . . . 1393 1 71 . 1 1 32 32 LYS HG3 H 1 1.45 . . 1 . . . . . . . . 1393 1 72 . 1 1 32 32 LYS HD2 H 1 1.26 . . 1 . . . . . . . . 1393 1 73 . 1 1 32 32 LYS HD3 H 1 1.26 . . 1 . . . . . . . . 1393 1 74 . 1 1 33 33 ILE H H 1 8.07 . . 1 . . . . . . . . 1393 1 75 . 1 1 33 33 ILE HA H 1 3.97 . . 1 . . . . . . . . 1393 1 76 . 1 1 33 33 ILE HB H 1 1.74 . . 1 . . . . . . . . 1393 1 77 . 1 1 33 33 ILE HG12 H 1 1.17 . . 2 . . . . . . . . 1393 1 78 . 1 1 33 33 ILE HG13 H 1 1.45 . . 2 . . . . . . . . 1393 1 79 . 1 1 33 33 ILE HG21 H 1 .9 . . 1 . . . . . . . . 1393 1 80 . 1 1 33 33 ILE HG22 H 1 .9 . . 1 . . . . . . . . 1393 1 81 . 1 1 33 33 ILE HG23 H 1 .9 . . 1 . . . . . . . . 1393 1 82 . 1 1 33 33 ILE HD11 H 1 .71 . . 1 . . . . . . . . 1393 1 83 . 1 1 33 33 ILE HD12 H 1 .71 . . 1 . . . . . . . . 1393 1 84 . 1 1 33 33 ILE HD13 H 1 .71 . . 1 . . . . . . . . 1393 1 85 . 1 1 34 34 GLY H H 1 8.12 . . 1 . . . . . . . . 1393 1 86 . 1 1 34 34 GLY HA2 H 1 3.85 . . 2 . . . . . . . . 1393 1 87 . 1 1 34 34 GLY HA3 H 1 4.25 . . 2 . . . . . . . . 1393 1 88 . 1 1 35 35 VAL H H 1 7.46 . . 1 . . . . . . . . 1393 1 89 . 1 1 35 35 VAL HA H 1 4.93 . . 1 . . . . . . . . 1393 1 90 . 1 1 35 35 VAL HB H 1 2.44 . . 1 . . . . . . . . 1393 1 91 . 1 1 35 35 VAL HG11 H 1 .66 . . 2 . . . . . . . . 1393 1 92 . 1 1 35 35 VAL HG12 H 1 .66 . . 2 . . . . . . . . 1393 1 93 . 1 1 35 35 VAL HG13 H 1 .66 . . 2 . . . . . . . . 1393 1 94 . 1 1 35 35 VAL HG21 H 1 .68 . . 2 . . . . . . . . 1393 1 95 . 1 1 35 35 VAL HG22 H 1 .68 . . 2 . . . . . . . . 1393 1 96 . 1 1 35 35 VAL HG23 H 1 .68 . . 2 . . . . . . . . 1393 1 97 . 1 1 55 55 GLU H H 1 8.67 . . 1 . . . . . . . . 1393 1 98 . 1 1 55 55 GLU HA H 1 3.5 . . 1 . . . . . . . . 1393 1 99 . 1 1 55 55 GLU HB2 H 1 2.03 . . 2 . . . . . . . . 1393 1 100 . 1 1 55 55 GLU HB3 H 1 2.17 . . 2 . . . . . . . . 1393 1 101 . 1 1 55 55 GLU HG2 H 1 1.45 . . 1 . . . . . . . . 1393 1 102 . 1 1 55 55 GLU HG3 H 1 1.45 . . 1 . . . . . . . . 1393 1 103 . 1 1 56 56 GLU H H 1 9.73 . . 1 . . . . . . . . 1393 1 104 . 1 1 56 56 GLU HA H 1 4.04 . . 1 . . . . . . . . 1393 1 105 . 1 1 56 56 GLU HB2 H 1 2.08 . . 2 . . . . . . . . 1393 1 106 . 1 1 56 56 GLU HB3 H 1 2.17 . . 2 . . . . . . . . 1393 1 107 . 1 1 56 56 GLU HG2 H 1 2.45 . . 1 . . . . . . . . 1393 1 108 . 1 1 56 56 GLU HG3 H 1 2.45 . . 1 . . . . . . . . 1393 1 109 . 1 1 57 57 LYS H H 1 7.11 . . 1 . . . . . . . . 1393 1 110 . 1 1 57 57 LYS HA H 1 4.08 . . 1 . . . . . . . . 1393 1 111 . 1 1 57 57 LYS HB2 H 1 1.6 . . 2 . . . . . . . . 1393 1 112 . 1 1 57 57 LYS HB3 H 1 1.8 . . 2 . . . . . . . . 1393 1 113 . 1 1 58 58 VAL H H 1 8.08 . . 1 . . . . . . . . 1393 1 114 . 1 1 58 58 VAL HA H 1 3.2 . . 1 . . . . . . . . 1393 1 115 . 1 1 58 58 VAL HB H 1 1.84 . . 1 . . . . . . . . 1393 1 116 . 1 1 58 58 VAL HG11 H 1 5.98 . . 2 . . . . . . . . 1393 1 117 . 1 1 58 58 VAL HG12 H 1 5.98 . . 2 . . . . . . . . 1393 1 118 . 1 1 58 58 VAL HG13 H 1 5.98 . . 2 . . . . . . . . 1393 1 119 . 1 1 58 58 VAL HG21 H 1 6.06 . . 2 . . . . . . . . 1393 1 120 . 1 1 58 58 VAL HG22 H 1 6.06 . . 2 . . . . . . . . 1393 1 121 . 1 1 58 58 VAL HG23 H 1 6.06 . . 2 . . . . . . . . 1393 1 122 . 1 1 59 59 ASN H H 1 8.35 . . 1 . . . . . . . . 1393 1 123 . 1 1 59 59 ASN HA H 1 4.25 . . 1 . . . . . . . . 1393 1 124 . 1 1 59 59 ASN HB2 H 1 2.82 . . 2 . . . . . . . . 1393 1 125 . 1 1 59 59 ASN HB3 H 1 2.87 . . 2 . . . . . . . . 1393 1 126 . 1 1 59 59 ASN HD21 H 1 6.76 . . 2 . . . . . . . . 1393 1 127 . 1 1 59 59 ASN HD22 H 1 7.55 . . 2 . . . . . . . . 1393 1 128 . 1 1 60 60 SER H H 1 7.72 . . 1 . . . . . . . . 1393 1 129 . 1 1 60 60 SER HA H 1 4.33 . . 1 . . . . . . . . 1393 1 130 . 1 1 60 60 SER HB2 H 1 3.93 . . 2 . . . . . . . . 1393 1 131 . 1 1 60 60 SER HB3 H 1 4.05 . . 2 . . . . . . . . 1393 1 132 . 1 1 61 61 MET H H 1 8.09 . . 1 . . . . . . . . 1393 1 133 . 1 1 61 61 MET HA H 1 4.36 . . 1 . . . . . . . . 1393 1 134 . 1 1 61 61 MET HB2 H 1 2.2 . . 2 . . . . . . . . 1393 1 135 . 1 1 61 61 MET HB3 H 1 2.37 . . 2 . . . . . . . . 1393 1 136 . 1 1 61 61 MET HG2 H 1 2.15 . . 1 . . . . . . . . 1393 1 137 . 1 1 61 61 MET HG3 H 1 2.15 . . 1 . . . . . . . . 1393 1 138 . 1 1 62 62 LYS H H 1 8.94 . . 1 . . . . . . . . 1393 1 139 . 1 1 62 62 LYS HA H 1 3.8 . . 1 . . . . . . . . 1393 1 140 . 1 1 62 62 LYS HB2 H 1 1.51 . . 2 . . . . . . . . 1393 1 141 . 1 1 62 62 LYS HB3 H 1 1.78 . . 2 . . . . . . . . 1393 1 142 . 1 1 62 62 LYS HG2 H 1 .42 . . 1 . . . . . . . . 1393 1 143 . 1 1 62 62 LYS HG3 H 1 .42 . . 1 . . . . . . . . 1393 1 144 . 1 1 62 62 LYS HD2 H 1 1.2 . . 1 . . . . . . . . 1393 1 145 . 1 1 62 62 LYS HD3 H 1 1.2 . . 1 . . . . . . . . 1393 1 146 . 1 1 63 63 SER H H 1 7.76 . . 1 . . . . . . . . 1393 1 147 . 1 1 63 63 SER HA H 1 4.16 . . 1 . . . . . . . . 1393 1 148 . 1 1 63 63 SER HB2 H 1 3.95 . . 2 . . . . . . . . 1393 1 149 . 1 1 63 63 SER HB3 H 1 4.05 . . 2 . . . . . . . . 1393 1 150 . 1 1 64 64 TRP H H 1 7.93 . . 1 . . . . . . . . 1393 1 151 . 1 1 64 64 TRP HA H 1 3.95 . . 1 . . . . . . . . 1393 1 152 . 1 1 64 64 TRP HB2 H 1 3.2 . . 2 . . . . . . . . 1393 1 153 . 1 1 64 64 TRP HB3 H 1 3.55 . . 2 . . . . . . . . 1393 1 154 . 1 1 64 64 TRP HD1 H 1 6.83 . . 1 . . . . . . . . 1393 1 155 . 1 1 64 64 TRP HE1 H 1 10.19 . . 1 . . . . . . . . 1393 1 156 . 1 1 64 64 TRP HE3 H 1 7.19 . . 1 . . . . . . . . 1393 1 157 . 1 1 64 64 TRP HZ3 H 1 6.48 . . 1 . . . . . . . . 1393 1 158 . 1 1 64 64 TRP HH2 H 1 6.18 . . 1 . . . . . . . . 1393 1 159 . 1 1 65 65 LEU H H 1 8.51 . . 1 . . . . . . . . 1393 1 160 . 1 1 65 65 LEU HA H 1 3.91 . . 1 . . . . . . . . 1393 1 161 . 1 1 65 65 LEU HB2 H 1 1.38 . . 2 . . . . . . . . 1393 1 162 . 1 1 65 65 LEU HB3 H 1 2.16 . . 2 . . . . . . . . 1393 1 163 . 1 1 65 65 LEU HG H 1 2.04 . . 1 . . . . . . . . 1393 1 164 . 1 1 65 65 LEU HD11 H 1 .04 . . 2 . . . . . . . . 1393 1 165 . 1 1 65 65 LEU HD12 H 1 .04 . . 2 . . . . . . . . 1393 1 166 . 1 1 65 65 LEU HD13 H 1 .04 . . 2 . . . . . . . . 1393 1 167 . 1 1 65 65 LEU HD21 H 1 .95 . . 2 . . . . . . . . 1393 1 168 . 1 1 65 65 LEU HD22 H 1 .95 . . 2 . . . . . . . . 1393 1 169 . 1 1 65 65 LEU HD23 H 1 .95 . . 2 . . . . . . . . 1393 1 170 . 1 1 66 66 SER H H 1 7.64 . . 1 . . . . . . . . 1393 1 171 . 1 1 66 66 SER HA H 1 4.65 . . 1 . . . . . . . . 1393 1 172 . 1 1 66 66 SER HB2 H 1 4.12 . . 1 . . . . . . . . 1393 1 173 . 1 1 66 66 SER HB3 H 1 4.12 . . 1 . . . . . . . . 1393 1 stop_ save_