data_18 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18 _Entry.Title ; Stereospecific assignments of side-chain protons and characterization of torsion angles in Eglin c ; _Entry.Type macromolecule _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 Sven Hyberts . G. . 18 2 Walter Marki . . . 18 3 Gerhard Wagner . . . 18 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 267 18 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 . . 2010-06-09 . revision BMRB 'Complete natural source information' 18 5 . . 2008-09-23 . revision BMRB 'Updating non-standard residue' 18 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 18 3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 18 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 18 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 18 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Hyberts, Sven G., Marki, Walter, Wagner, Gerhard, "Stereospecific assignments of side-chain protons and characterization of torsion angles in Eglin c," Eur. J. Biochem. 164, 625-635 (1987). ; _Citation.Title ; Stereospecific assignments of side-chain protons and characterization of torsion angles in Eglin c ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 164 _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 625 _Citation.Page_last 635 _Citation.Year 1987 _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 Sven Hyberts . G. . 18 1 2 Walter Marki . . . 18 1 3 Gerhard Wagner . . . 18 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_eglin_c _Assembly.Sf_category assembly _Assembly.Sf_framecode system_eglin_c _Assembly.Entry_ID 18 _Assembly.ID 1 _Assembly.Name 'eglin c' _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 'eglin c' 1 $eglin_c . . . . . . . . . 18 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'eglin c' system 18 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_eglin_c _Entity.Sf_category entity _Entity.Sf_framecode eglin_c _Entity.Entry_ID 18 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'eglin c' _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 ; XEFGSELKSFPEVVGKTVDQ AREYFTLHYPQYDVYFLPEG SPVTLDLRYNRVRVFYNPGT NVVNHVPHVG ; _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 70 _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 289 . "eglin c" . . . . . 98.57 70 100.00 100.00 2.79e-41 . . . . 18 1 2 no PDB 1ACB . "Crystal And Molecular Structure Of The Bovine Alpha-Chymotrypsin-Eglin C Complex At 2.0 Angstroms Resolution" . . . . . 98.57 70 100.00 100.00 2.25e-41 . . . . 18 1 3 no PDB 1CSE . "The High-Resolution X-Ray Crystal Structure Of The Complex Formed Between Subtilisin Carlsberg And Eglin C, An Elastase Inhibit" . . . . . 98.57 70 98.55 100.00 1.08e-40 . . . . 18 1 4 no PDB 1EGL . "The Solution Structure Of Eglin C Based On Measurements Of Many Noes And Coupling Constants And Its Comparison With X- Ray Stru" . . . . . 98.57 70 100.00 100.00 2.25e-41 . . . . 18 1 5 no PDB 1EGP . "Proteinase Inhibitor Eglin C With Hydrolysed Reactive Center" . . . . . 62.86 45 97.73 100.00 3.63e-21 . . . . 18 1 6 no PDB 1MEE . "The Complex Between The Subtilisin From A Mesophilic Bacterium And The Leech Inhibitor Eglin-C" . . . . . 91.43 64 98.44 100.00 1.03e-36 . . . . 18 1 7 no PDB 1SBN . "Refined Crystal Structures Of Subtilisin Novo In Complex With Wild-Type And Two Mutant Eglins. Comparison With Other Serine Pro" . . . . . 98.57 70 97.10 98.55 1.08e-39 . . . . 18 1 8 no PDB 1SIB . "Refined Crystal Structures Of Subtilisin Novo In Complex With Wild-Type And Two Mutant Eglins. Comparison With Other Serine Pro" . . . . . 98.57 70 98.55 100.00 5.79e-41 . . . . 18 1 9 no PDB 1TEC . "Crystallographic Refinement By Incorporation Of Molecular Dynamics. The Thermostable Serine Protease Thermitase Complexed With " . . . . . 98.57 70 100.00 100.00 2.25e-41 . . . . 18 1 10 no PDB 2SEC . "Structural Comparison Of Two Serine Proteinase-Protein Inhibitor Complexes. Eglin-C-Subtilisin Carlsberg And Ci-2- Subtilisin N" . . . . . 98.57 70 98.55 100.00 1.08e-40 . . . . 18 1 11 no PDB 2TEC . "Molecular Dynamics Refinement Of A Thermitase-Eglin-C Complex At 1.98 Angstroms Resolution And Comparison Of Two Crystal Forms " . . . . . 98.57 70 100.00 100.00 2.25e-41 . . . . 18 1 12 no PDB 3TEC . "Calcium Binding To Thermitase. Crystallographic Studies Of Thermitase At 0, 5 And 100 Mm Calcium" . . . . . 98.57 70 100.00 100.00 2.25e-41 . . . . 18 1 13 no PDB 4B1T . "Structure Of The Factor Xa-like Trypsin Variant Triple-ala ( Ta) In Complex With Eglin C" . . . . . 98.57 70 98.55 98.55 1.94e-40 . . . . 18 1 14 no PDB 4B2A . "Structure Of The Factor Xa-like Trypsin Variant Triple-ala (tga) In Complex With Eglin C" . . . . . 94.29 66 98.48 98.48 5.55e-38 . . . . 18 1 15 no PDB 4B2B . "Structure Of The Factor Xa-like Trypsin Variant Triple-ala (tgpa) In Complex With Eglin C" . . . . . 98.57 71 98.55 98.55 2.12e-40 . . . . 18 1 16 no PDB 4B2C . "Structure Of The Factor Xa-like Trypsin Variant Triple-ala (tpa) In Complex With Eglin C" . . . . . 98.57 71 98.55 98.55 2.12e-40 . . . . 18 1 17 no PDB 4H4F . "Crystal Structure Of Human Chymotrypsin C (ctrc) Bound To Inhibitor Eglin C From Hirudo Medicinalis" . . . . . 98.57 70 97.10 97.10 4.10e-40 . . . . 18 1 18 no EMBL CAA25380 . "eglin c [synthetic construct]" . . . . . 98.57 71 100.00 100.00 2.00e-41 . . . . 18 1 19 no PRF 0905140A . "eglin c" . . . . . 98.57 70 100.00 100.00 2.25e-41 . . . . 18 1 20 no SP P01051 . "RecName: Full=Eglin C" . . . . . 98.57 70 100.00 100.00 2.25e-41 . . . . 18 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'eglin c' common 18 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 . THC . 18 1 2 . GLU . 18 1 3 . PHE . 18 1 4 . GLY . 18 1 5 . SER . 18 1 6 . GLU . 18 1 7 . LEU . 18 1 8 . LYS . 18 1 9 . SER . 18 1 10 . PHE . 18 1 11 . PRO . 18 1 12 . GLU . 18 1 13 . VAL . 18 1 14 . VAL . 18 1 15 . GLY . 18 1 16 . LYS . 18 1 17 . THR . 18 1 18 . VAL . 18 1 19 . ASP . 18 1 20 . GLN . 18 1 21 . ALA . 18 1 22 . ARG . 18 1 23 . GLU . 18 1 24 . TYR . 18 1 25 . PHE . 18 1 26 . THR . 18 1 27 . LEU . 18 1 28 . HIS . 18 1 29 . TYR . 18 1 30 . PRO . 18 1 31 . GLN . 18 1 32 . TYR . 18 1 33 . ASP . 18 1 34 . VAL . 18 1 35 . TYR . 18 1 36 . PHE . 18 1 37 . LEU . 18 1 38 . PRO . 18 1 39 . GLU . 18 1 40 . GLY . 18 1 41 . SER . 18 1 42 . PRO . 18 1 43 . VAL . 18 1 44 . THR . 18 1 45 . LEU . 18 1 46 . ASP . 18 1 47 . LEU . 18 1 48 . ARG . 18 1 49 . TYR . 18 1 50 . ASN . 18 1 51 . ARG . 18 1 52 . VAL . 18 1 53 . ARG . 18 1 54 . VAL . 18 1 55 . PHE . 18 1 56 . TYR . 18 1 57 . ASN . 18 1 58 . PRO . 18 1 59 . GLY . 18 1 60 . THR . 18 1 61 . ASN . 18 1 62 . VAL . 18 1 63 . VAL . 18 1 64 . ASN . 18 1 65 . HIS . 18 1 66 . VAL . 18 1 67 . PRO . 18 1 68 . HIS . 18 1 69 . VAL . 18 1 70 . GLY . 18 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 . THC 1 1 18 1 . GLU 2 2 18 1 . PHE 3 3 18 1 . GLY 4 4 18 1 . SER 5 5 18 1 . GLU 6 6 18 1 . LEU 7 7 18 1 . LYS 8 8 18 1 . SER 9 9 18 1 . PHE 10 10 18 1 . PRO 11 11 18 1 . GLU 12 12 18 1 . VAL 13 13 18 1 . VAL 14 14 18 1 . GLY 15 15 18 1 . LYS 16 16 18 1 . THR 17 17 18 1 . VAL 18 18 18 1 . ASP 19 19 18 1 . GLN 20 20 18 1 . ALA 21 21 18 1 . ARG 22 22 18 1 . GLU 23 23 18 1 . TYR 24 24 18 1 . PHE 25 25 18 1 . THR 26 26 18 1 . LEU 27 27 18 1 . HIS 28 28 18 1 . TYR 29 29 18 1 . PRO 30 30 18 1 . GLN 31 31 18 1 . TYR 32 32 18 1 . ASP 33 33 18 1 . VAL 34 34 18 1 . TYR 35 35 18 1 . PHE 36 36 18 1 . LEU 37 37 18 1 . PRO 38 38 18 1 . GLU 39 39 18 1 . GLY 40 40 18 1 . SER 41 41 18 1 . PRO 42 42 18 1 . VAL 43 43 18 1 . THR 44 44 18 1 . LEU 45 45 18 1 . ASP 46 46 18 1 . LEU 47 47 18 1 . ARG 48 48 18 1 . TYR 49 49 18 1 . ASN 50 50 18 1 . ARG 51 51 18 1 . VAL 52 52 18 1 . ARG 53 53 18 1 . VAL 54 54 18 1 . PHE 55 55 18 1 . TYR 56 56 18 1 . ASN 57 57 18 1 . PRO 58 58 18 1 . GLY 59 59 18 1 . THR 60 60 18 1 . ASN 61 61 18 1 . VAL 62 62 18 1 . VAL 63 63 18 1 . ASN 64 64 18 1 . HIS 65 65 18 1 . VAL 66 66 18 1 . PRO 67 67 18 1 . HIS 68 68 18 1 . VAL 69 69 18 1 . GLY 70 70 18 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 18 _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 $eglin_c . 6421 organism . 'Hirudo medicinalis' leech . . Eukaryota Metazoa Hirudo medicinalis generic . . . . . . . . . . . . . . . . . . . . 18 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 18 _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 $eglin_c . 'not available' 'Escherichia coli' . . . Escherichia coli generic . . . . . . . . . . . . . . . . . . . . . . 18 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_THC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_THC _Chem_comp.Entry_ID 18 _Chem_comp.ID THC _Chem_comp.Provenance PDB _Chem_comp.Name N-METHYLCARBONYLTHREONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code THC _Chem_comp.PDB_code THC _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 T _Chem_comp.Three_letter_code THC _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/t3-,5+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID THR _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 'C6 H11 N O4' _Chem_comp.Formula_weight 161.156 _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 1A7C _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(C(=O)O)NC(=O)C)O SMILES 'OpenEye OEToolkits' 1.5.0 18 THC C[C@H]([C@@H](C(=O)O)NC(=O)C)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18 THC C[C@@H](O)[C@H](NC(C)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 18 THC C[CH](O)[CH](NC(C)=O)C(O)=O SMILES CACTVS 3.341 18 THC InChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/t3-,5+/m1/s1 InChI InChI 1.03 18 THC O=C(O)C(NC(=O)C)C(O)C SMILES ACDLabs 10.04 18 THC PEDXUVCGOLSNLQ-WUJLRWPWSA-N InChIKey InChI 1.03 18 THC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S,3R)-2-acetamido-3-hydroxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18 THC N-acetyl-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 18 THC stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 14.255 . 16.639 . 35.459 . 0.407 0.336 -0.755 1 . 18 THC CN CN CN CN . C . . N 0 . . . 1 no no . . . . 14.426 . 15.748 . 36.430 . 0.062 -0.046 -2.000 2 . 18 THC ON ON ON ON . O . . N 0 . . . 1 no no . . . . 15.044 . 14.694 . 36.274 . -0.539 -1.085 -2.170 3 . 18 THC CM CM CM CM . C . . N 0 . . . 1 no no . . . . 13.815 . 16.103 . 37.772 . 0.426 0.815 -3.182 4 . 18 THC CA CA CA CA . C . . S 0 . . . 1 no no . . . . 14.790 . 16.427 . 34.117 . 0.053 -0.501 0.393 5 . 18 THC CB CB CB CB . C . . R 0 . . . 1 no no . . . . 13.778 . 15.664 . 33.212 . 1.099 -0.322 1.495 6 . 18 THC OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 no no . . . . 13.533 . 14.362 . 33.753 . 1.136 1.048 1.899 7 . 18 THC CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 14.307 . 15.518 . 31.787 . 2.474 -0.735 0.966 8 . 18 THC C C C C . C . . N 0 . . . 1 no no . . . . 15.148 . 17.741 . 33.429 . -1.300 -0.094 0.914 9 . 18 THC O O O O . O . . N 0 . . . 1 no no . . . . 14.393 . 18.712 . 33.474 . -2.014 -0.912 1.444 10 . 18 THC OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 16.329 . 17.771 . 32.830 . -1.713 1.176 0.789 11 . 18 THC H H H HN . H . . N 0 . . . 1 no no . . . . 13.725 . 17.465 . 35.737 . 0.888 1.167 -0.619 12 . 18 THC HM1 HM1 HM1 1HM . H . . N 0 . . . 1 no no . . . . 13.958 . 15.355 . 38.586 . 0.067 0.346 -4.098 13 . 18 THC HM2 HM2 HM2 2HM . H . . N 0 . . . 1 no no . . . . 14.184 . 17.100 . 38.104 . -0.035 1.796 -3.071 14 . 18 THC HM3 HM3 HM3 3HM . H . . N 0 . . . 1 no no . . . . 12.729 . 16.323 . 37.647 . 1.509 0.927 -3.231 15 . 18 THC HA HA HA HA . H . . N 0 . . . 1 no no . . . . 15.713 . 15.816 . 34.250 . 0.025 -1.546 0.085 16 . 18 THC HB HB HB HB . H . . N 0 . . . 1 no no . . . . 12.832 . 16.254 . 33.182 . 0.836 -0.945 2.350 17 . 18 THC HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 no no . . . . 12.915 . 13.896 . 33.200 . 1.371 1.564 1.116 18 . 18 THC HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 no no . . . . 13.582 . 14.971 . 31.139 . 3.219 -0.607 1.752 19 . 18 THC HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 no no . . . . 14.582 . 16.506 . 31.349 . 2.446 -1.780 0.658 20 . 18 THC HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 no no . . . . 15.312 . 15.037 . 31.771 . 2.737 -0.111 0.112 21 . 18 THC HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 16.551 . 18.589 . 32.401 . -2.582 1.437 1.123 22 . 18 THC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CN no N 1 . 18 THC 2 . SING N CA no N 2 . 18 THC 3 . SING N H no N 3 . 18 THC 4 . DOUB CN ON no N 4 . 18 THC 5 . SING CN CM no N 5 . 18 THC 6 . SING CM HM1 no N 6 . 18 THC 7 . SING CM HM2 no N 7 . 18 THC 8 . SING CM HM3 no N 8 . 18 THC 9 . SING CA CB no N 9 . 18 THC 10 . SING CA C no N 10 . 18 THC 11 . SING CA HA no N 11 . 18 THC 12 . SING CB OG1 no N 12 . 18 THC 13 . SING CB CG2 no N 13 . 18 THC 14 . SING CB HB no N 14 . 18 THC 15 . SING OG1 HG1 no N 15 . 18 THC 16 . SING CG2 HG21 no N 16 . 18 THC 17 . SING CG2 HG22 no N 17 . 18 THC 18 . SING CG2 HG23 no N 18 . 18 THC 19 . DOUB C O no N 19 . 18 THC 20 . SING C OXT no N 20 . 18 THC 21 . SING OXT HXT no N 21 . 18 THC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 18 _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 18 _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 . na 18 1 temperature 309 . K 18 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18 _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 18 _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' . . 18 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 18 _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 . . . . . . . . . . . . . . . . 18 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 18 _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 . TSP . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 18 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 18 _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 . 18 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLU H H 1 8.32 . . 1 . . . . . . . . 18 1 2 . 1 1 2 2 GLU HA H 1 4.3 . . 1 . . . . . . . . 18 1 3 . 1 1 2 2 GLU HB2 H 1 1.94 . . 1 . . . . . . . . 18 1 4 . 1 1 2 2 GLU HB3 H 1 1.86 . . 1 . . . . . . . . 18 1 5 . 1 1 3 3 PHE H H 1 8.17 . . 1 . . . . . . . . 18 1 6 . 1 1 3 3 PHE HA H 1 4.62 . . 1 . . . . . . . . 18 1 7 . 1 1 3 3 PHE HB2 H 1 3.19 . . 1 . . . . . . . . 18 1 8 . 1 1 3 3 PHE HB3 H 1 2.99 . . 1 . . . . . . . . 18 1 9 . 1 1 5 5 SER H H 1 8.1 . . 1 . . . . . . . . 18 1 10 . 1 1 5 5 SER HA H 1 4.36 . . 1 . . . . . . . . 18 1 11 . 1 1 5 5 SER HB2 H 1 3.88 . . 1 . . . . . . . . 18 1 12 . 1 1 5 5 SER HB3 H 1 3.81 . . 1 . . . . . . . . 18 1 13 . 1 1 6 6 GLU H H 1 8.27 . . 1 . . . . . . . . 18 1 14 . 1 1 6 6 GLU HA H 1 4.38 . . 1 . . . . . . . . 18 1 15 . 1 1 6 6 GLU HB2 H 1 2 . . 2 . . . . . . . . 18 1 16 . 1 1 6 6 GLU HB3 H 1 2.19 . . 2 . . . . . . . . 18 1 17 . 1 1 7 7 LEU H H 1 8.07 . . 1 . . . . . . . . 18 1 18 . 1 1 7 7 LEU HA H 1 4.42 . . 1 . . . . . . . . 18 1 19 . 1 1 7 7 LEU HB2 H 1 1.56 . . 2 . . . . . . . . 18 1 20 . 1 1 7 7 LEU HB3 H 1 1.69 . . 2 . . . . . . . . 18 1 21 . 1 1 8 8 LYS H H 1 7.89 . . 1 . . . . . . . . 18 1 22 . 1 1 8 8 LYS HA H 1 4.12 . . 1 . . . . . . . . 18 1 23 . 1 1 8 8 LYS HB2 H 1 1.6 . . 2 . . . . . . . . 18 1 24 . 1 1 8 8 LYS HB3 H 1 1.66 . . 2 . . . . . . . . 18 1 25 . 1 1 9 9 SER H H 1 7.89 . . 1 . . . . . . . . 18 1 26 . 1 1 9 9 SER HA H 1 5.1 . . 1 . . . . . . . . 18 1 27 . 1 1 9 9 SER HB2 H 1 3.69 . . 2 . . . . . . . . 18 1 28 . 1 1 9 9 SER HB3 H 1 3.71 . . 2 . . . . . . . . 18 1 29 . 1 1 10 10 PHE H H 1 7.66 . . 1 . . . . . . . . 18 1 30 . 1 1 10 10 PHE HA H 1 5.31 . . 1 . . . . . . . . 18 1 31 . 1 1 10 10 PHE HB2 H 1 2.82 . . 2 . . . . . . . . 18 1 32 . 1 1 10 10 PHE HB3 H 1 2.97 . . 2 . . . . . . . . 18 1 33 . 1 1 12 12 GLU H H 1 9.53 . . 1 . . . . . . . . 18 1 34 . 1 1 12 12 GLU HA H 1 4.16 . . 1 . . . . . . . . 18 1 35 . 1 1 12 12 GLU HB2 H 1 1.94 . . 1 . . . . . . . . 18 1 36 . 1 1 12 12 GLU HB3 H 1 1.78 . . 1 . . . . . . . . 18 1 37 . 1 1 13 13 VAL H H 1 7.09 . . 1 . . . . . . . . 18 1 38 . 1 1 13 13 VAL HA H 1 3.82 . . 1 . . . . . . . . 18 1 39 . 1 1 13 13 VAL HB H 1 2.23 . . 1 . . . . . . . . 18 1 40 . 1 1 13 13 VAL HG11 H 1 .96 . . 1 . . . . . . . . 18 1 41 . 1 1 13 13 VAL HG12 H 1 .96 . . 1 . . . . . . . . 18 1 42 . 1 1 13 13 VAL HG13 H 1 .96 . . 1 . . . . . . . . 18 1 43 . 1 1 13 13 VAL HG21 H 1 .7 . . 1 . . . . . . . . 18 1 44 . 1 1 13 13 VAL HG22 H 1 .7 . . 1 . . . . . . . . 18 1 45 . 1 1 13 13 VAL HG23 H 1 .7 . . 1 . . . . . . . . 18 1 46 . 1 1 14 14 VAL H H 1 7.18 . . 1 . . . . . . . . 18 1 47 . 1 1 14 14 VAL HA H 1 3.53 . . 1 . . . . . . . . 18 1 48 . 1 1 14 14 VAL HB H 1 2.04 . . 1 . . . . . . . . 18 1 49 . 1 1 14 14 VAL HG11 H 1 .92 . . 1 . . . . . . . . 18 1 50 . 1 1 14 14 VAL HG12 H 1 .92 . . 1 . . . . . . . . 18 1 51 . 1 1 14 14 VAL HG13 H 1 .92 . . 1 . . . . . . . . 18 1 52 . 1 1 14 14 VAL HG21 H 1 .99 . . 1 . . . . . . . . 18 1 53 . 1 1 14 14 VAL HG22 H 1 .99 . . 1 . . . . . . . . 18 1 54 . 1 1 14 14 VAL HG23 H 1 .99 . . 1 . . . . . . . . 18 1 55 . 1 1 16 16 LYS H H 1 7.84 . . 1 . . . . . . . . 18 1 56 . 1 1 16 16 LYS HA H 1 4.63 . . 1 . . . . . . . . 18 1 57 . 1 1 16 16 LYS HB2 H 1 2.08 . . 1 . . . . . . . . 18 1 58 . 1 1 16 16 LYS HB3 H 1 2.08 . . 1 . . . . . . . . 18 1 59 . 1 1 18 18 VAL H H 1 8.07 . . 1 . . . . . . . . 18 1 60 . 1 1 18 18 VAL HA H 1 3.1 . . 1 . . . . . . . . 18 1 61 . 1 1 18 18 VAL HB H 1 1.5 . . 1 . . . . . . . . 18 1 62 . 1 1 18 18 VAL HG11 H 1 -.2 . . 1 . . . . . . . . 18 1 63 . 1 1 18 18 VAL HG12 H 1 -.2 . . 1 . . . . . . . . 18 1 64 . 1 1 18 18 VAL HG13 H 1 -.2 . . 1 . . . . . . . . 18 1 65 . 1 1 18 18 VAL HG21 H 1 .11 . . 1 . . . . . . . . 18 1 66 . 1 1 18 18 VAL HG22 H 1 .11 . . 1 . . . . . . . . 18 1 67 . 1 1 18 18 VAL HG23 H 1 .11 . . 1 . . . . . . . . 18 1 68 . 1 1 19 19 ASP H H 1 8.39 . . 1 . . . . . . . . 18 1 69 . 1 1 19 19 ASP HA H 1 4.18 . . 1 . . . . . . . . 18 1 70 . 1 1 19 19 ASP HB2 H 1 2.56 . . 2 . . . . . . . . 18 1 71 . 1 1 19 19 ASP HB3 H 1 2.65 . . 2 . . . . . . . . 18 1 72 . 1 1 20 20 GLN H H 1 7.7 . . 1 . . . . . . . . 18 1 73 . 1 1 20 20 GLN HA H 1 4.12 . . 1 . . . . . . . . 18 1 74 . 1 1 20 20 GLN HB2 H 1 2.49 . . 1 . . . . . . . . 18 1 75 . 1 1 20 20 GLN HB3 H 1 2.49 . . 1 . . . . . . . . 18 1 76 . 1 1 22 22 ARG H H 1 9.06 . . 1 . . . . . . . . 18 1 77 . 1 1 22 22 ARG HA H 1 4.24 . . 1 . . . . . . . . 18 1 78 . 1 1 22 22 ARG HB2 H 1 1.72 . . 2 . . . . . . . . 18 1 79 . 1 1 22 22 ARG HB3 H 1 1.89 . . 2 . . . . . . . . 18 1 80 . 1 1 23 23 GLU H H 1 7.59 . . 1 . . . . . . . . 18 1 81 . 1 1 23 23 GLU HA H 1 4.15 . . 1 . . . . . . . . 18 1 82 . 1 1 23 23 GLU HB2 H 1 2.18 . . 2 . . . . . . . . 18 1 83 . 1 1 23 23 GLU HB3 H 1 2.24 . . 2 . . . . . . . . 18 1 84 . 1 1 24 24 TYR H H 1 8.11 . . 1 . . . . . . . . 18 1 85 . 1 1 24 24 TYR HA H 1 4.19 . . 1 . . . . . . . . 18 1 86 . 1 1 24 24 TYR HB2 H 1 3.11 . . 1 . . . . . . . . 18 1 87 . 1 1 24 24 TYR HB3 H 1 3.21 . . 1 . . . . . . . . 18 1 88 . 1 1 25 25 PHE H H 1 8.62 . . 1 . . . . . . . . 18 1 89 . 1 1 25 25 PHE HA H 1 4.12 . . 1 . . . . . . . . 18 1 90 . 1 1 25 25 PHE HB2 H 1 3.15 . . 2 . . . . . . . . 18 1 91 . 1 1 25 25 PHE HB3 H 1 3.36 . . 2 . . . . . . . . 18 1 92 . 1 1 27 27 LEU H H 1 7.74 . . 1 . . . . . . . . 18 1 93 . 1 1 27 27 LEU HA H 1 4.06 . . 1 . . . . . . . . 18 1 94 . 1 1 27 27 LEU HB2 H 1 1 . . 1 . . . . . . . . 18 1 95 . 1 1 27 27 LEU HB3 H 1 1.41 . . 1 . . . . . . . . 18 1 96 . 1 1 28 28 HIS H H 1 7.8 . . 1 . . . . . . . . 18 1 97 . 1 1 28 28 HIS HA H 1 4.29 . . 1 . . . . . . . . 18 1 98 . 1 1 28 28 HIS HB2 H 1 2.36 . . 1 . . . . . . . . 18 1 99 . 1 1 28 28 HIS HB3 H 1 2.22 . . 1 . . . . . . . . 18 1 100 . 1 1 29 29 TYR H H 1 8.38 . . 1 . . . . . . . . 18 1 101 . 1 1 29 29 TYR HA H 1 5.21 . . 1 . . . . . . . . 18 1 102 . 1 1 29 29 TYR HB2 H 1 3.57 . . 1 . . . . . . . . 18 1 103 . 1 1 29 29 TYR HB3 H 1 2.88 . . 1 . . . . . . . . 18 1 104 . 1 1 31 31 GLN H H 1 9.53 . . 1 . . . . . . . . 18 1 105 . 1 1 31 31 GLN HA H 1 4.27 . . 1 . . . . . . . . 18 1 106 . 1 1 31 31 GLN HB2 H 1 1.98 . . 1 . . . . . . . . 18 1 107 . 1 1 31 31 GLN HB3 H 1 1.98 . . 1 . . . . . . . . 18 1 108 . 1 1 32 32 TYR H H 1 7.35 . . 1 . . . . . . . . 18 1 109 . 1 1 32 32 TYR HA H 1 4.9 . . 1 . . . . . . . . 18 1 110 . 1 1 32 32 TYR HB2 H 1 2.54 . . 2 . . . . . . . . 18 1 111 . 1 1 32 32 TYR HB3 H 1 2.61 . . 2 . . . . . . . . 18 1 112 . 1 1 33 33 ASP H H 1 9.04 . . 1 . . . . . . . . 18 1 113 . 1 1 33 33 ASP HA H 1 4.7 . . 1 . . . . . . . . 18 1 114 . 1 1 33 33 ASP HB2 H 1 2.73 . . 1 . . . . . . . . 18 1 115 . 1 1 33 33 ASP HB3 H 1 2.73 . . 1 . . . . . . . . 18 1 116 . 1 1 34 34 VAL H H 1 8.1 . . 1 . . . . . . . . 18 1 117 . 1 1 34 34 VAL HA H 1 4.54 . . 1 . . . . . . . . 18 1 118 . 1 1 34 34 VAL HB H 1 1.47 . . 1 . . . . . . . . 18 1 119 . 1 1 34 34 VAL HG11 H 1 -.13 . . 1 . . . . . . . . 18 1 120 . 1 1 34 34 VAL HG12 H 1 -.13 . . 1 . . . . . . . . 18 1 121 . 1 1 34 34 VAL HG13 H 1 -.13 . . 1 . . . . . . . . 18 1 122 . 1 1 34 34 VAL HG21 H 1 .23 . . 1 . . . . . . . . 18 1 123 . 1 1 34 34 VAL HG22 H 1 .23 . . 1 . . . . . . . . 18 1 124 . 1 1 34 34 VAL HG23 H 1 .23 . . 1 . . . . . . . . 18 1 125 . 1 1 35 35 TYR H H 1 8.23 . . 1 . . . . . . . . 18 1 126 . 1 1 35 35 TYR HA H 1 4.59 . . 1 . . . . . . . . 18 1 127 . 1 1 35 35 TYR HB2 H 1 2.34 . . 2 . . . . . . . . 18 1 128 . 1 1 35 35 TYR HB3 H 1 2.84 . . 2 . . . . . . . . 18 1 129 . 1 1 36 36 PHE H H 1 8.84 . . 1 . . . . . . . . 18 1 130 . 1 1 36 36 PHE HA H 1 5.27 . . 1 . . . . . . . . 18 1 131 . 1 1 36 36 PHE HB2 H 1 2.78 . . 1 . . . . . . . . 18 1 132 . 1 1 36 36 PHE HB3 H 1 2.98 . . 1 . . . . . . . . 18 1 133 . 1 1 37 37 LEU H H 1 9.25 . . 1 . . . . . . . . 18 1 134 . 1 1 37 37 LEU HA H 1 5.08 . . 1 . . . . . . . . 18 1 135 . 1 1 37 37 LEU HB2 H 1 1.15 . . 1 . . . . . . . . 18 1 136 . 1 1 37 37 LEU HB3 H 1 1.15 . . 1 . . . . . . . . 18 1 137 . 1 1 39 39 GLU H H 1 7.3 . . 1 . . . . . . . . 18 1 138 . 1 1 39 39 GLU HA H 1 4.49 . . 1 . . . . . . . . 18 1 139 . 1 1 39 39 GLU HB2 H 1 2.25 . . 2 . . . . . . . . 18 1 140 . 1 1 39 39 GLU HB3 H 1 1.88 . . 2 . . . . . . . . 18 1 141 . 1 1 41 41 SER H H 1 7.72 . . 1 . . . . . . . . 18 1 142 . 1 1 41 41 SER HA H 1 4.61 . . 1 . . . . . . . . 18 1 143 . 1 1 41 41 SER HB2 H 1 3.86 . . 2 . . . . . . . . 18 1 144 . 1 1 41 41 SER HB3 H 1 3.96 . . 2 . . . . . . . . 18 1 145 . 1 1 43 43 VAL H H 1 8.07 . . 1 . . . . . . . . 18 1 146 . 1 1 43 43 VAL HA H 1 4.57 . . 1 . . . . . . . . 18 1 147 . 1 1 43 43 VAL HB H 1 2.11 . . 1 . . . . . . . . 18 1 148 . 1 1 43 43 VAL HG11 H 1 .84 . . 1 . . . . . . . . 18 1 149 . 1 1 43 43 VAL HG12 H 1 .84 . . 1 . . . . . . . . 18 1 150 . 1 1 43 43 VAL HG13 H 1 .84 . . 1 . . . . . . . . 18 1 151 . 1 1 43 43 VAL HG21 H 1 .95 . . 1 . . . . . . . . 18 1 152 . 1 1 43 43 VAL HG22 H 1 .95 . . 1 . . . . . . . . 18 1 153 . 1 1 43 43 VAL HG23 H 1 .95 . . 1 . . . . . . . . 18 1 154 . 1 1 45 45 LEU H H 1 8.6 . . 1 . . . . . . . . 18 1 155 . 1 1 45 45 LEU HA H 1 4.46 . . 1 . . . . . . . . 18 1 156 . 1 1 45 45 LEU HB2 H 1 1.63 . . 2 . . . . . . . . 18 1 157 . 1 1 45 45 LEU HB3 H 1 1.7 . . 2 . . . . . . . . 18 1 158 . 1 1 46 46 ASP H H 1 8.16 . . 1 . . . . . . . . 18 1 159 . 1 1 46 46 ASP HA H 1 4.45 . . 1 . . . . . . . . 18 1 160 . 1 1 46 46 ASP HB2 H 1 2.65 . . 2 . . . . . . . . 18 1 161 . 1 1 46 46 ASP HB3 H 1 2.74 . . 2 . . . . . . . . 18 1 162 . 1 1 47 47 LEU H H 1 8.13 . . 1 . . . . . . . . 18 1 163 . 1 1 47 47 LEU HA H 1 4.72 . . 1 . . . . . . . . 18 1 164 . 1 1 47 47 LEU HB2 H 1 1.4 . . 2 . . . . . . . . 18 1 165 . 1 1 47 47 LEU HB3 H 1 1.42 . . 2 . . . . . . . . 18 1 166 . 1 1 48 48 ARG H H 1 8.82 . . 1 . . . . . . . . 18 1 167 . 1 1 48 48 ARG HA H 1 4.56 . . 1 . . . . . . . . 18 1 168 . 1 1 48 48 ARG HB2 H 1 1.56 . . 2 . . . . . . . . 18 1 169 . 1 1 48 48 ARG HB3 H 1 1.82 . . 2 . . . . . . . . 18 1 170 . 1 1 49 49 TYR H H 1 8.46 . . 1 . . . . . . . . 18 1 171 . 1 1 49 49 TYR HA H 1 4.28 . . 1 . . . . . . . . 18 1 172 . 1 1 49 49 TYR HB2 H 1 3.31 . . 1 . . . . . . . . 18 1 173 . 1 1 49 49 TYR HB3 H 1 2.85 . . 1 . . . . . . . . 18 1 174 . 1 1 50 50 ASN H H 1 7.94 . . 1 . . . . . . . . 18 1 175 . 1 1 50 50 ASN HA H 1 4.96 . . 1 . . . . . . . . 18 1 176 . 1 1 50 50 ASN HB2 H 1 2.63 . . 2 . . . . . . . . 18 1 177 . 1 1 50 50 ASN HB3 H 1 3.25 . . 2 . . . . . . . . 18 1 178 . 1 1 51 51 ARG H H 1 7.29 . . 1 . . . . . . . . 18 1 179 . 1 1 51 51 ARG HA H 1 5.37 . . 1 . . . . . . . . 18 1 180 . 1 1 51 51 ARG HB2 H 1 1.44 . . 2 . . . . . . . . 18 1 181 . 1 1 51 51 ARG HB3 H 1 2.28 . . 2 . . . . . . . . 18 1 182 . 1 1 52 52 VAL H H 1 8.37 . . 1 . . . . . . . . 18 1 183 . 1 1 52 52 VAL HA H 1 4.13 . . 1 . . . . . . . . 18 1 184 . 1 1 52 52 VAL HB H 1 1.2 . . 1 . . . . . . . . 18 1 185 . 1 1 52 52 VAL HG11 H 1 .19 . . 1 . . . . . . . . 18 1 186 . 1 1 52 52 VAL HG12 H 1 .19 . . 1 . . . . . . . . 18 1 187 . 1 1 52 52 VAL HG13 H 1 .19 . . 1 . . . . . . . . 18 1 188 . 1 1 52 52 VAL HG21 H 1 .19 . . 1 . . . . . . . . 18 1 189 . 1 1 52 52 VAL HG22 H 1 .19 . . 1 . . . . . . . . 18 1 190 . 1 1 52 52 VAL HG23 H 1 .19 . . 1 . . . . . . . . 18 1 191 . 1 1 53 53 ARG H H 1 8.62 . . 1 . . . . . . . . 18 1 192 . 1 1 53 53 ARG HA H 1 4.43 . . 1 . . . . . . . . 18 1 193 . 1 1 53 53 ARG HB2 H 1 1.49 . . 2 . . . . . . . . 18 1 194 . 1 1 53 53 ARG HB3 H 1 1.75 . . 2 . . . . . . . . 18 1 195 . 1 1 54 54 VAL H H 1 8.69 . . 1 . . . . . . . . 18 1 196 . 1 1 54 54 VAL HA H 1 4.13 . . 1 . . . . . . . . 18 1 197 . 1 1 54 54 VAL HB H 1 1.41 . . 1 . . . . . . . . 18 1 198 . 1 1 54 54 VAL HG11 H 1 .18 . . 2 . . . . . . . . 18 1 199 . 1 1 54 54 VAL HG12 H 1 .18 . . 2 . . . . . . . . 18 1 200 . 1 1 54 54 VAL HG13 H 1 .18 . . 2 . . . . . . . . 18 1 201 . 1 1 54 54 VAL HG21 H 1 .98 . . 2 . . . . . . . . 18 1 202 . 1 1 54 54 VAL HG22 H 1 .98 . . 2 . . . . . . . . 18 1 203 . 1 1 54 54 VAL HG23 H 1 .98 . . 2 . . . . . . . . 18 1 204 . 1 1 55 55 PHE H H 1 9.21 . . 1 . . . . . . . . 18 1 205 . 1 1 55 55 PHE HA H 1 6.08 . . 1 . . . . . . . . 18 1 206 . 1 1 55 55 PHE HB2 H 1 2.83 . . 2 . . . . . . . . 18 1 207 . 1 1 55 55 PHE HB3 H 1 2.72 . . 2 . . . . . . . . 18 1 208 . 1 1 56 56 TYR H H 1 8.13 . . 1 . . . . . . . . 18 1 209 . 1 1 56 56 TYR HA H 1 5.55 . . 1 . . . . . . . . 18 1 210 . 1 1 56 56 TYR HB2 H 1 2.64 . . 1 . . . . . . . . 18 1 211 . 1 1 56 56 TYR HB3 H 1 2.48 . . 1 . . . . . . . . 18 1 212 . 1 1 57 57 ASN H H 1 8.6 . . 1 . . . . . . . . 18 1 213 . 1 1 57 57 ASN HA H 1 5.01 . . 1 . . . . . . . . 18 1 214 . 1 1 57 57 ASN HB2 H 1 2.81 . . 2 . . . . . . . . 18 1 215 . 1 1 57 57 ASN HB3 H 1 3.43 . . 2 . . . . . . . . 18 1 216 . 1 1 61 61 ASN H H 1 8.89 . . 1 . . . . . . . . 18 1 217 . 1 1 61 61 ASN HA H 1 4.35 . . 1 . . . . . . . . 18 1 218 . 1 1 61 61 ASN HB2 H 1 3.01 . . 2 . . . . . . . . 18 1 219 . 1 1 61 61 ASN HB3 H 1 3.06 . . 2 . . . . . . . . 18 1 220 . 1 1 62 62 VAL H H 1 7.41 . . 1 . . . . . . . . 18 1 221 . 1 1 62 62 VAL HA H 1 4.4 . . 1 . . . . . . . . 18 1 222 . 1 1 62 62 VAL HB H 1 1.88 . . 1 . . . . . . . . 18 1 223 . 1 1 62 62 VAL HG11 H 1 .75 . . 1 . . . . . . . . 18 1 224 . 1 1 62 62 VAL HG12 H 1 .75 . . 1 . . . . . . . . 18 1 225 . 1 1 62 62 VAL HG13 H 1 .75 . . 1 . . . . . . . . 18 1 226 . 1 1 62 62 VAL HG21 H 1 .86 . . 1 . . . . . . . . 18 1 227 . 1 1 62 62 VAL HG22 H 1 .86 . . 1 . . . . . . . . 18 1 228 . 1 1 62 62 VAL HG23 H 1 .86 . . 1 . . . . . . . . 18 1 229 . 1 1 63 63 VAL H H 1 8.87 . . 1 . . . . . . . . 18 1 230 . 1 1 63 63 VAL HA H 1 4.17 . . 1 . . . . . . . . 18 1 231 . 1 1 63 63 VAL HB H 1 2.62 . . 1 . . . . . . . . 18 1 232 . 1 1 63 63 VAL HG11 H 1 1.23 . . 1 . . . . . . . . 18 1 233 . 1 1 63 63 VAL HG12 H 1 1.23 . . 1 . . . . . . . . 18 1 234 . 1 1 63 63 VAL HG13 H 1 1.23 . . 1 . . . . . . . . 18 1 235 . 1 1 63 63 VAL HG21 H 1 .95 . . 1 . . . . . . . . 18 1 236 . 1 1 63 63 VAL HG22 H 1 .95 . . 1 . . . . . . . . 18 1 237 . 1 1 63 63 VAL HG23 H 1 .95 . . 1 . . . . . . . . 18 1 238 . 1 1 64 64 ASN H H 1 8.91 . . 1 . . . . . . . . 18 1 239 . 1 1 64 64 ASN HA H 1 5.01 . . 1 . . . . . . . . 18 1 240 . 1 1 64 64 ASN HB2 H 1 2.56 . . 2 . . . . . . . . 18 1 241 . 1 1 64 64 ASN HB3 H 1 2.83 . . 2 . . . . . . . . 18 1 242 . 1 1 65 65 HIS H H 1 7.77 . . 1 . . . . . . . . 18 1 243 . 1 1 65 65 HIS HA H 1 4.92 . . 1 . . . . . . . . 18 1 244 . 1 1 65 65 HIS HB2 H 1 3.14 . . 2 . . . . . . . . 18 1 245 . 1 1 65 65 HIS HB3 H 1 3.27 . . 2 . . . . . . . . 18 1 246 . 1 1 66 66 VAL H H 1 9.17 . . 1 . . . . . . . . 18 1 247 . 1 1 66 66 VAL HA H 1 3.79 . . 1 . . . . . . . . 18 1 248 . 1 1 66 66 VAL HB H 1 2.21 . . 1 . . . . . . . . 18 1 249 . 1 1 66 66 VAL HG11 H 1 .92 . . 2 . . . . . . . . 18 1 250 . 1 1 66 66 VAL HG12 H 1 .92 . . 2 . . . . . . . . 18 1 251 . 1 1 66 66 VAL HG13 H 1 .92 . . 2 . . . . . . . . 18 1 252 . 1 1 66 66 VAL HG21 H 1 1.18 . . 2 . . . . . . . . 18 1 253 . 1 1 66 66 VAL HG22 H 1 1.18 . . 2 . . . . . . . . 18 1 254 . 1 1 66 66 VAL HG23 H 1 1.18 . . 2 . . . . . . . . 18 1 255 . 1 1 68 68 HIS H H 1 8.82 . . 1 . . . . . . . . 18 1 256 . 1 1 68 68 HIS HA H 1 5.68 . . 1 . . . . . . . . 18 1 257 . 1 1 68 68 HIS HB2 H 1 3.17 . . 1 . . . . . . . . 18 1 258 . 1 1 68 68 HIS HB3 H 1 3.29 . . 1 . . . . . . . . 18 1 259 . 1 1 69 69 VAL H H 1 8.53 . . 1 . . . . . . . . 18 1 260 . 1 1 69 69 VAL HA H 1 4.67 . . 1 . . . . . . . . 18 1 261 . 1 1 69 69 VAL HB H 1 2.15 . . 1 . . . . . . . . 18 1 262 . 1 1 69 69 VAL HG11 H 1 1.18 . . 1 . . . . . . . . 18 1 263 . 1 1 69 69 VAL HG12 H 1 1.18 . . 1 . . . . . . . . 18 1 264 . 1 1 69 69 VAL HG13 H 1 1.18 . . 1 . . . . . . . . 18 1 265 . 1 1 69 69 VAL HG21 H 1 1.09 . . 1 . . . . . . . . 18 1 266 . 1 1 69 69 VAL HG22 H 1 1.09 . . 1 . . . . . . . . 18 1 267 . 1 1 69 69 VAL HG23 H 1 1.09 . . 1 . . . . . . . . 18 1 stop_ save_