data_27 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27 _Entry.Title ; Proton Nuclear Magnetic Resonance Study of Hirudin: Resonance Assignment and Secondary Structure ; _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 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Dinesh Sukumaran . K. . 27 2 G. Clore . Marius . 27 3 Axel Preuss . . . 27 4 Jutta Zarbock . . . 27 5 Angela Gronenborn . M. . 27 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 403 27 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 . update BMRB 'Complete natural source information' 27 5 . . 2005-01-21 . update BMRB 'Corrected the sequence information and added sample content data' 27 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 27 3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 27 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 27 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 27 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Sukumaran, Dinesh K., Clore, G. Marius, Preuss, Axel, Zarbock, Jutta, Gronenborn, Angela M., "Proton Nuclear Magnetic Resonance Study of Hirudin: Resonance Assignment and Secondary Structure," Biochemistry 26 (2), 333-338 (1987). ; _Citation.Title ; Proton Nuclear Magnetic Resonance Study of Hirudin: Resonance Assignment and Secondary Structure ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 26 _Citation.Journal_issue 2 _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 333 _Citation.Page_last 338 _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 Dinesh Sukumaran . K. . 27 1 2 G. Clore . Marius . 27 1 3 Axel Preuss . . . 27 1 4 Jutta Zarbock . . . 27 1 5 Angela Gronenborn . M. . 27 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_hirudin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_hirudin _Assembly.Entry_ID 27 _Assembly.ID 1 _Assembly.Name hirudin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 27 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 hirudin 1 $hirudin . . . native . . . . . 27 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1HIC . 'Hirudin Variant 1 (Residues 1 - 51) (Nmr, 20 Structures)' . . . . 27 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID hirudin system 27 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hirudin _Entity.Sf_category entity _Entity.Sf_framecode hirudin _Entity.Entry_ID 27 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hirudin _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 ; VVYTDCTESGQNLCLCEGSN VCGQGNKCILGSDGEKNQCV TGEGTPKPQSHNDGDFEEIP EEXLQ ; _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 65 _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 1127 . desulfatohirudin . . . . . 100.00 65 98.46 98.46 1.98e-36 . . . . 27 1 2 no BMRB 1128 . desulfatohirudin . . . . . 100.00 65 98.46 98.46 1.98e-36 . . . . 27 1 3 no BMRB 1129 . desulfatohirudin . . . . . 100.00 65 98.46 98.46 1.98e-36 . . . . 27 1 4 no PDB 1HIC . "The Nmr Solution Structure Of Hirudin(1-51) And Comparison With Corresponding Three-Dimensional Structures Determined Using The" . . . . . 76.92 51 100.00 100.00 6.80e-26 . . . . 27 1 5 no PDB 1HRT . "The Structure Of A Complex Of Bovine Alpha-Thrombin And Recombinant Hirudin At 2.8 Angstroms Resolution" . . . . . 100.00 65 98.46 98.46 1.98e-36 . . . . 27 1 6 no PDB 2HIR . "Solution Structure Of Recombinant Hirudin And The Lys-47 (Right Arrow) Glu Mutant. A Nuclear Magnetic Resonance And Hybrid Dist" . . . . . 100.00 65 98.46 98.46 1.98e-36 . . . . 27 1 7 no PDB 2PW8 . "Crystal Structure Of Sulfo-Hirudin Complexed To Thrombin" . . . . . 100.00 65 96.92 98.46 2.34e-35 . . . . 27 1 8 no PDB 4HIR . "Solution Structure Of Recombinant Hirudin And The Lys-47 (Right Arrow) Glu Mutant. A Nuclear Magnetic Resonance And Hybrid Dist" . . . . . 100.00 65 96.92 98.46 9.59e-36 . . . . 27 1 9 no PDB 4MLF . "Crystal Structure For The Complex Of Thrombin Mutant D102n And Hirudin" . . . . . 100.00 65 98.46 98.46 1.98e-36 . . . . 27 1 10 no PDB 5HIR . "Solution Structure Of Recombinant Hirudin And The Lys-47 (Right Arrow) Glu Mutant. A Nuclear Magnetic Resonance And Hybrid Dist" . . . . . 100.00 65 98.46 98.46 1.98e-36 . . . . 27 1 11 no PDB 6HIR . "Solution Structure Of Recombinant Hirudin And The Lys-47 (Right Arrow) Glu Mutant. A Nuclear Magnetic Resonance And Hybrid Dist" . . . . . 100.00 65 96.92 98.46 9.59e-36 . . . . 27 1 12 no GB AAA72556 . "hirudin precursor, partial [synthetic construct]" . . . . . 100.00 68 98.46 98.46 1.43e-36 . . . . 27 1 13 no GB AAA72772 . "hirudin [synthetic construct]" . . . . . 100.00 66 98.46 98.46 1.87e-36 . . . . 27 1 14 no GB AAA73216 . "CTAP-III(Leu21)--hirudin fusion protein [unidentified cloning vector]" . . . . . 100.00 162 98.46 98.46 6.92e-37 . . . . 27 1 15 no GB AAF85971 . "hirudin [synthetic construct]" . . . . . 100.00 65 98.46 98.46 1.98e-36 . . . . 27 1 16 no GB AAG33034 . "PR-S/hirudin fusion protein [synthetic construct]" . . . . . 100.00 90 98.46 98.46 5.01e-37 . . . . 27 1 17 no PRF 1002207A . hirudin . . . . . 100.00 65 98.46 98.46 1.98e-36 . . . . 27 1 18 no SP P01050 . "RecName: Full=Hirudin variant-1; AltName: Full=Hirudin-1; AltName: Full=Hirudin-I; AltName: Full=Lepirudin" . . . . . 100.00 65 98.46 98.46 1.98e-36 . . . . 27 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID hirudin common 27 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 . VAL . 27 1 2 . VAL . 27 1 3 . TYR . 27 1 4 . THR . 27 1 5 . ASP . 27 1 6 . CYS . 27 1 7 . THR . 27 1 8 . GLU . 27 1 9 . SER . 27 1 10 . GLY . 27 1 11 . GLN . 27 1 12 . ASN . 27 1 13 . LEU . 27 1 14 . CYS . 27 1 15 . LEU . 27 1 16 . CYS . 27 1 17 . GLU . 27 1 18 . GLY . 27 1 19 . SER . 27 1 20 . ASN . 27 1 21 . VAL . 27 1 22 . CYS . 27 1 23 . GLY . 27 1 24 . GLN . 27 1 25 . GLY . 27 1 26 . ASN . 27 1 27 . LYS . 27 1 28 . CYS . 27 1 29 . ILE . 27 1 30 . LEU . 27 1 31 . GLY . 27 1 32 . SER . 27 1 33 . ASP . 27 1 34 . GLY . 27 1 35 . GLU . 27 1 36 . LYS . 27 1 37 . ASN . 27 1 38 . GLN . 27 1 39 . CYS . 27 1 40 . VAL . 27 1 41 . THR . 27 1 42 . GLY . 27 1 43 . GLU . 27 1 44 . GLY . 27 1 45 . THR . 27 1 46 . PRO . 27 1 47 . LYS . 27 1 48 . PRO . 27 1 49 . GLN . 27 1 50 . SER . 27 1 51 . HIS . 27 1 52 . ASN . 27 1 53 . ASP . 27 1 54 . GLY . 27 1 55 . ASP . 27 1 56 . PHE . 27 1 57 . GLU . 27 1 58 . GLU . 27 1 59 . ILE . 27 1 60 . PRO . 27 1 61 . GLU . 27 1 62 . GLU . 27 1 63 . TYS . 27 1 64 . LEU . 27 1 65 . GLN . 27 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 . VAL 1 1 27 1 . VAL 2 2 27 1 . TYR 3 3 27 1 . THR 4 4 27 1 . ASP 5 5 27 1 . CYS 6 6 27 1 . THR 7 7 27 1 . GLU 8 8 27 1 . SER 9 9 27 1 . GLY 10 10 27 1 . GLN 11 11 27 1 . ASN 12 12 27 1 . LEU 13 13 27 1 . CYS 14 14 27 1 . LEU 15 15 27 1 . CYS 16 16 27 1 . GLU 17 17 27 1 . GLY 18 18 27 1 . SER 19 19 27 1 . ASN 20 20 27 1 . VAL 21 21 27 1 . CYS 22 22 27 1 . GLY 23 23 27 1 . GLN 24 24 27 1 . GLY 25 25 27 1 . ASN 26 26 27 1 . LYS 27 27 27 1 . CYS 28 28 27 1 . ILE 29 29 27 1 . LEU 30 30 27 1 . GLY 31 31 27 1 . SER 32 32 27 1 . ASP 33 33 27 1 . GLY 34 34 27 1 . GLU 35 35 27 1 . LYS 36 36 27 1 . ASN 37 37 27 1 . GLN 38 38 27 1 . CYS 39 39 27 1 . VAL 40 40 27 1 . THR 41 41 27 1 . GLY 42 42 27 1 . GLU 43 43 27 1 . GLY 44 44 27 1 . THR 45 45 27 1 . PRO 46 46 27 1 . LYS 47 47 27 1 . PRO 48 48 27 1 . GLN 49 49 27 1 . SER 50 50 27 1 . HIS 51 51 27 1 . ASN 52 52 27 1 . ASP 53 53 27 1 . GLY 54 54 27 1 . ASP 55 55 27 1 . PHE 56 56 27 1 . GLU 57 57 27 1 . GLU 58 58 27 1 . ILE 59 59 27 1 . PRO 60 60 27 1 . GLU 61 61 27 1 . GLU 62 62 27 1 . TYS 63 63 27 1 . LEU 64 64 27 1 . GLN 65 65 27 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 27 _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 $hirudin . 6421 organism . 'Hirudo medicinalis' leech . . Eukaryota Metazoa Hirudo medicinalis generic . . . 'whole organism' . . . . . . . . . . . . . . . . 27 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 27 _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 $hirudin . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TYS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TYS _Chem_comp.Entry_ID 27 _Chem_comp.ID TYS _Chem_comp.Provenance PDB _Chem_comp.Name O-SULFO-L-TYROSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TYS _Chem_comp.PDB_code TYS _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 STY _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code TYS _Chem_comp.Number_atoms_all 28 _Chem_comp.Number_atoms_nh 17 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/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 TYR _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 yes _Chem_comp.Formula 'C9 H11 N O6 S' _Chem_comp.Formula_weight 261.252 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 c1cc(ccc1CC(C(=O)O)N)OS(=O)(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 27 TYS c1cc(ccc1C[C@@H](C(=O)O)N)OS(=O)(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27 TYS CIQHWLTYGMYQQR-QMMMGPOBSA-N InChIKey InChI 1.03 27 TYS InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1 InChI InChI 1.03 27 TYS N[C@@H](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 27 TYS N[CH](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O SMILES CACTVS 3.341 27 TYS O=S(=O)(Oc1ccc(cc1)CC(C(=O)O)N)O SMILES ACDLabs 10.04 27 TYS stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27 TYS O-sulfo-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 27 TYS 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 . . . . 16.013 . 1.950 . -4.617 . -3.373 1.476 -0.740 1 . 27 TYS CA CA CA CA . C . . S 0 . . . 1 no no . . . . 16.552 . 1.871 . -3.258 . -3.510 0.055 -0.396 2 . 27 TYS CB CB CB CB . C . . N 0 . . . 1 no no . . . . 15.386 . 1.742 . -2.268 . -2.563 -0.284 0.757 3 . 27 TYS CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 14.473 . 2.961 . -2.241 . -1.136 -0.121 0.299 4 . 27 TYS CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 15.001 . 4.212 . -1.950 . -0.502 1.099 0.441 5 . 27 TYS CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 13.124 . 2.796 . -2.486 . -0.463 -1.192 -0.257 6 . 27 TYS CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 14.186 . 5.316 . -1.930 . 0.806 1.252 0.023 7 . 27 TYS CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 12.300 . 3.899 . -2.461 . 0.845 -1.045 -0.677 8 . 27 TYS CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 12.840 . 5.140 . -2.179 . 1.482 0.180 -0.541 9 . 27 TYS OH OH OH OH . O . . N 0 . . . 1 no no . . . . 12.096 . 6.125 . -2.152 . 2.768 0.327 -0.954 10 . 27 TYS S S S S . S . . N 0 . . . 1 no no . . . . 11.372 . 6.454 . -0.939 . 3.803 0.015 0.118 11 . 27 TYS O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 12.284 . 6.826 . 0.109 . 5.061 0.409 -0.412 12 . 27 TYS O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 10.523 . 5.390 . -0.492 . 3.280 0.520 1.339 13 . 27 TYS O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 10.554 . 7.603 . -1.197 . 3.855 -1.499 0.266 14 . 27 TYS C C C C . C . . N 0 . . . 1 no no . . . . 17.545 . 0.752 . -2.992 . -4.931 -0.226 0.023 15 . 27 TYS O O O O . O . . N 0 . . . 1 no yes . . . . 18.218 . 0.693 . -1.959 . -5.645 0.680 0.381 16 . 27 TYS OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.577 . -0.181 . -3.935 . -5.402 -1.483 -0.004 17 . 27 TYS H H H HN1 . H . . N 0 . . . 1 no no . . . . 15.014 . 1.968 . -4.579 . -3.941 1.710 -1.541 18 . 27 TYS HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 16.345 . 2.783 . -5.059 . -3.600 2.063 0.048 19 . 27 TYS HA HA HA HA . H . . N 0 . . . 1 no no . . . . 17.127 . 2.800 . -3.127 . -3.260 -0.555 -1.263 20 . 27 TYS HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 14.783 . 0.869 . -2.560 . -2.755 0.387 1.594 21 . 27 TYS HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 15.822 . 1.640 . -1.263 . -2.728 -1.315 1.072 22 . 27 TYS HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 16.055 . 4.316 . -1.739 . -1.028 1.934 0.880 23 . 27 TYS HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 12.721 . 1.816 . -2.694 . -0.960 -2.146 -0.363 24 . 27 TYS HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 14.588 . 6.297 . -1.725 . 1.301 2.205 0.133 25 . 27 TYS HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 11.243 . 3.796 . -2.660 . 1.371 -1.883 -1.111 26 . 27 TYS HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 10.373 . 8.053 . -0.380 . 4.487 -1.808 0.929 27 . 27 TYS HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 18.183 . -0.868 . -3.681 . -6.319 -1.613 0.273 28 . 27 TYS stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 27 TYS 2 . SING N H no N 2 . 27 TYS 3 . SING N HN2 no N 3 . 27 TYS 4 . SING CA CB no N 4 . 27 TYS 5 . SING CA C no N 5 . 27 TYS 6 . SING CA HA no N 6 . 27 TYS 7 . SING CB CG no N 7 . 27 TYS 8 . SING CB HB2 no N 8 . 27 TYS 9 . SING CB HB3 no N 9 . 27 TYS 10 . DOUB CG CD1 yes N 10 . 27 TYS 11 . SING CG CD2 yes N 11 . 27 TYS 12 . SING CD1 CE1 yes N 12 . 27 TYS 13 . SING CD1 HD1 no N 13 . 27 TYS 14 . DOUB CD2 CE2 yes N 14 . 27 TYS 15 . SING CD2 HD2 no N 15 . 27 TYS 16 . DOUB CE1 CZ yes N 16 . 27 TYS 17 . SING CE1 HE1 no N 17 . 27 TYS 18 . SING CE2 CZ yes N 18 . 27 TYS 19 . SING CE2 HE2 no N 19 . 27 TYS 20 . SING CZ OH no N 20 . 27 TYS 21 . SING OH S no N 21 . 27 TYS 22 . DOUB S O1 no N 22 . 27 TYS 23 . DOUB S O2 no N 23 . 27 TYS 24 . SING S O3 no N 24 . 27 TYS 25 . SING O3 HO3 no N 25 . 27 TYS 26 . DOUB C O no N 26 . 27 TYS 27 . SING C OXT no N 27 . 27 TYS 28 . SING OXT HXT no N 28 . 27 TYS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 27 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 hirudin . . . 1 $hirudin . . 8 . . mM . . . . 27 1 stop_ 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 27 _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 27 1 temperature 298 . K 27 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 27 _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 27 _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' . . 27 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 27 _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 . . . . . . . . . . . . . . . . 27 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 27 _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 27 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 27 _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 . 27 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 VAL HA H 1 3.61 . . 1 . . . . . . . . 27 1 2 . 1 1 1 1 VAL HB H 1 1.87 . . 1 . . . . . . . . 27 1 3 . 1 1 1 1 VAL HG11 H 1 .56 . . 2 . . . . . . . . 27 1 4 . 1 1 1 1 VAL HG12 H 1 .56 . . 2 . . . . . . . . 27 1 5 . 1 1 1 1 VAL HG13 H 1 .56 . . 2 . . . . . . . . 27 1 6 . 1 1 1 1 VAL HG21 H 1 .7 . . 2 . . . . . . . . 27 1 7 . 1 1 1 1 VAL HG22 H 1 .7 . . 2 . . . . . . . . 27 1 8 . 1 1 1 1 VAL HG23 H 1 .7 . . 2 . . . . . . . . 27 1 9 . 1 1 2 2 VAL H H 1 8.25 . . 1 . . . . . . . . 27 1 10 . 1 1 2 2 VAL HA H 1 4.03 . . 1 . . . . . . . . 27 1 11 . 1 1 2 2 VAL HB H 1 1.82 . . 1 . . . . . . . . 27 1 12 . 1 1 2 2 VAL HG11 H 1 .74 . . 2 . . . . . . . . 27 1 13 . 1 1 2 2 VAL HG12 H 1 .74 . . 2 . . . . . . . . 27 1 14 . 1 1 2 2 VAL HG13 H 1 .74 . . 2 . . . . . . . . 27 1 15 . 1 1 2 2 VAL HG21 H 1 .79 . . 2 . . . . . . . . 27 1 16 . 1 1 2 2 VAL HG22 H 1 .79 . . 2 . . . . . . . . 27 1 17 . 1 1 2 2 VAL HG23 H 1 .79 . . 2 . . . . . . . . 27 1 18 . 1 1 3 3 TYR H H 1 8.32 . . 1 . . . . . . . . 27 1 19 . 1 1 3 3 TYR HA H 1 4.9 . . 1 . . . . . . . . 27 1 20 . 1 1 3 3 TYR HB2 H 1 2.58 . . 2 . . . . . . . . 27 1 21 . 1 1 3 3 TYR HB3 H 1 2.73 . . 2 . . . . . . . . 27 1 22 . 1 1 3 3 TYR HD1 H 1 6.97 . . 1 . . . . . . . . 27 1 23 . 1 1 3 3 TYR HD2 H 1 6.97 . . 1 . . . . . . . . 27 1 24 . 1 1 3 3 TYR HE1 H 1 6.59 . . 1 . . . . . . . . 27 1 25 . 1 1 3 3 TYR HE2 H 1 6.59 . . 1 . . . . . . . . 27 1 26 . 1 1 4 4 THR H H 1 8.91 . . 1 . . . . . . . . 27 1 27 . 1 1 4 4 THR HA H 1 4.63 . . 1 . . . . . . . . 27 1 28 . 1 1 4 4 THR HB H 1 4.39 . . 1 . . . . . . . . 27 1 29 . 1 1 4 4 THR HG21 H 1 1.34 . . 1 . . . . . . . . 27 1 30 . 1 1 4 4 THR HG22 H 1 1.34 . . 1 . . . . . . . . 27 1 31 . 1 1 4 4 THR HG23 H 1 1.34 . . 1 . . . . . . . . 27 1 32 . 1 1 5 5 ASP H H 1 8.45 . . 1 . . . . . . . . 27 1 33 . 1 1 5 5 ASP HA H 1 4.68 . . 1 . . . . . . . . 27 1 34 . 1 1 5 5 ASP HB2 H 1 2.88 . . 1 . . . . . . . . 27 1 35 . 1 1 5 5 ASP HB3 H 1 2.88 . . 1 . . . . . . . . 27 1 36 . 1 1 6 6 CYS H H 1 8.9 . . 1 . . . . . . . . 27 1 37 . 1 1 6 6 CYS HA H 1 4.59 . . 1 . . . . . . . . 27 1 38 . 1 1 6 6 CYS HB2 H 1 2.6 . . 2 . . . . . . . . 27 1 39 . 1 1 6 6 CYS HB3 H 1 3.09 . . 2 . . . . . . . . 27 1 40 . 1 1 7 7 THR H H 1 9.43 . . 1 . . . . . . . . 27 1 41 . 1 1 7 7 THR HA H 1 4.39 . . 1 . . . . . . . . 27 1 42 . 1 1 7 7 THR HB H 1 4.39 . . 1 . . . . . . . . 27 1 43 . 1 1 7 7 THR HG21 H 1 1.18 . . 1 . . . . . . . . 27 1 44 . 1 1 7 7 THR HG22 H 1 1.18 . . 1 . . . . . . . . 27 1 45 . 1 1 7 7 THR HG23 H 1 1.18 . . 1 . . . . . . . . 27 1 46 . 1 1 8 8 GLU H H 1 7.34 . . 1 . . . . . . . . 27 1 47 . 1 1 8 8 GLU HA H 1 4.6 . . 1 . . . . . . . . 27 1 48 . 1 1 8 8 GLU HB2 H 1 1.71 . . 2 . . . . . . . . 27 1 49 . 1 1 8 8 GLU HB3 H 1 2.01 . . 2 . . . . . . . . 27 1 50 . 1 1 8 8 GLU HG2 H 1 2.4 . . 2 . . . . . . . . 27 1 51 . 1 1 8 8 GLU HG3 H 1 2.49 . . 2 . . . . . . . . 27 1 52 . 1 1 9 9 SER H H 1 8.37 . . 1 . . . . . . . . 27 1 53 . 1 1 9 9 SER HA H 1 4.82 . . 1 . . . . . . . . 27 1 54 . 1 1 9 9 SER HB2 H 1 3.88 . . 2 . . . . . . . . 27 1 55 . 1 1 9 9 SER HB3 H 1 3.98 . . 2 . . . . . . . . 27 1 56 . 1 1 10 10 GLY H H 1 9.62 . . 1 . . . . . . . . 27 1 57 . 1 1 10 10 GLY HA2 H 1 3.25 . . 2 . . . . . . . . 27 1 58 . 1 1 10 10 GLY HA3 H 1 4.54 . . 2 . . . . . . . . 27 1 59 . 1 1 11 11 GLN H H 1 7.36 . . 1 . . . . . . . . 27 1 60 . 1 1 11 11 GLN HA H 1 5.12 . . 1 . . . . . . . . 27 1 61 . 1 1 11 11 GLN HB2 H 1 2.18 . . 2 . . . . . . . . 27 1 62 . 1 1 11 11 GLN HB3 H 1 2.22 . . 2 . . . . . . . . 27 1 63 . 1 1 11 11 GLN HG2 H 1 2.55 . . 2 . . . . . . . . 27 1 64 . 1 1 11 11 GLN HG3 H 1 2.58 . . 2 . . . . . . . . 27 1 65 . 1 1 11 11 GLN HE21 H 1 6.71 . . 2 . . . . . . . . 27 1 66 . 1 1 11 11 GLN HE22 H 1 7.72 . . 2 . . . . . . . . 27 1 67 . 1 1 12 12 ASN H H 1 8.1 . . 1 . . . . . . . . 27 1 68 . 1 1 12 12 ASN HA H 1 4.51 . . 1 . . . . . . . . 27 1 69 . 1 1 12 12 ASN HB2 H 1 2.98 . . 2 . . . . . . . . 27 1 70 . 1 1 12 12 ASN HB3 H 1 3.08 . . 2 . . . . . . . . 27 1 71 . 1 1 13 13 LEU H H 1 9.13 . . 1 . . . . . . . . 27 1 72 . 1 1 13 13 LEU HA H 1 3.26 . . 1 . . . . . . . . 27 1 73 . 1 1 13 13 LEU HB2 H 1 2.06 . . 1 . . . . . . . . 27 1 74 . 1 1 13 13 LEU HB3 H 1 2.06 . . 1 . . . . . . . . 27 1 75 . 1 1 13 13 LEU HG H 1 1.56 . . 1 . . . . . . . . 27 1 76 . 1 1 13 13 LEU HD11 H 1 .85 . . 2 . . . . . . . . 27 1 77 . 1 1 13 13 LEU HD12 H 1 .85 . . 2 . . . . . . . . 27 1 78 . 1 1 13 13 LEU HD13 H 1 .85 . . 2 . . . . . . . . 27 1 79 . 1 1 13 13 LEU HD21 H 1 .74 . . 2 . . . . . . . . 27 1 80 . 1 1 13 13 LEU HD22 H 1 .74 . . 2 . . . . . . . . 27 1 81 . 1 1 13 13 LEU HD23 H 1 .74 . . 2 . . . . . . . . 27 1 82 . 1 1 14 14 CYS H H 1 7.23 . . 1 . . . . . . . . 27 1 83 . 1 1 14 14 CYS HA H 1 4.95 . . 1 . . . . . . . . 27 1 84 . 1 1 14 14 CYS HB2 H 1 3.06 . . 2 . . . . . . . . 27 1 85 . 1 1 14 14 CYS HB3 H 1 3.1 . . 2 . . . . . . . . 27 1 86 . 1 1 15 15 LEU H H 1 8.98 . . 1 . . . . . . . . 27 1 87 . 1 1 15 15 LEU HA H 1 4.23 . . 1 . . . . . . . . 27 1 88 . 1 1 15 15 LEU HB2 H 1 1.13 . . 2 . . . . . . . . 27 1 89 . 1 1 15 15 LEU HB3 H 1 1.33 . . 2 . . . . . . . . 27 1 90 . 1 1 15 15 LEU HG H 1 .74 . . 1 . . . . . . . . 27 1 91 . 1 1 15 15 LEU HD11 H 1 .41 . . 2 . . . . . . . . 27 1 92 . 1 1 15 15 LEU HD12 H 1 .41 . . 2 . . . . . . . . 27 1 93 . 1 1 15 15 LEU HD13 H 1 .41 . . 2 . . . . . . . . 27 1 94 . 1 1 15 15 LEU HD21 H 1 .13 . . 2 . . . . . . . . 27 1 95 . 1 1 15 15 LEU HD22 H 1 .13 . . 2 . . . . . . . . 27 1 96 . 1 1 15 15 LEU HD23 H 1 .13 . . 2 . . . . . . . . 27 1 97 . 1 1 16 16 CYS H H 1 7.51 . . 1 . . . . . . . . 27 1 98 . 1 1 16 16 CYS HA H 1 4.69 . . 1 . . . . . . . . 27 1 99 . 1 1 16 16 CYS HB2 H 1 2.79 . . 2 . . . . . . . . 27 1 100 . 1 1 16 16 CYS HB3 H 1 3.77 . . 2 . . . . . . . . 27 1 101 . 1 1 17 17 GLU H H 1 8.51 . . 1 . . . . . . . . 27 1 102 . 1 1 17 17 GLU HA H 1 4.5 . . 1 . . . . . . . . 27 1 103 . 1 1 17 17 GLU HB2 H 1 1.86 . . 2 . . . . . . . . 27 1 104 . 1 1 17 17 GLU HB3 H 1 2.08 . . 2 . . . . . . . . 27 1 105 . 1 1 17 17 GLU HG2 H 1 2.38 . . 2 . . . . . . . . 27 1 106 . 1 1 17 17 GLU HG3 H 1 2.15 . . 2 . . . . . . . . 27 1 107 . 1 1 18 18 GLY H H 1 8.53 . . 1 . . . . . . . . 27 1 108 . 1 1 18 18 GLY HA2 H 1 3.63 . . 2 . . . . . . . . 27 1 109 . 1 1 18 18 GLY HA3 H 1 3.87 . . 2 . . . . . . . . 27 1 110 . 1 1 19 19 SER H H 1 8.65 . . 1 . . . . . . . . 27 1 111 . 1 1 19 19 SER HA H 1 4.36 . . 1 . . . . . . . . 27 1 112 . 1 1 19 19 SER HB2 H 1 3.85 . . 2 . . . . . . . . 27 1 113 . 1 1 19 19 SER HB3 H 1 3.95 . . 2 . . . . . . . . 27 1 114 . 1 1 20 20 ASN H H 1 7.87 . . 1 . . . . . . . . 27 1 115 . 1 1 20 20 ASN HA H 1 4.78 . . 1 . . . . . . . . 27 1 116 . 1 1 20 20 ASN HB2 H 1 2.51 . . 2 . . . . . . . . 27 1 117 . 1 1 20 20 ASN HB3 H 1 2.98 . . 2 . . . . . . . . 27 1 118 . 1 1 20 20 ASN HD21 H 1 6.98 . . 2 . . . . . . . . 27 1 119 . 1 1 20 20 ASN HD22 H 1 7.39 . . 2 . . . . . . . . 27 1 120 . 1 1 21 21 VAL H H 1 8.98 . . 1 . . . . . . . . 27 1 121 . 1 1 21 21 VAL HA H 1 3.37 . . 1 . . . . . . . . 27 1 122 . 1 1 21 21 VAL HB H 1 1.63 . . 1 . . . . . . . . 27 1 123 . 1 1 21 21 VAL HG11 H 1 .25 . . 2 . . . . . . . . 27 1 124 . 1 1 21 21 VAL HG12 H 1 .25 . . 2 . . . . . . . . 27 1 125 . 1 1 21 21 VAL HG13 H 1 .25 . . 2 . . . . . . . . 27 1 126 . 1 1 21 21 VAL HG21 H 1 .28 . . 2 . . . . . . . . 27 1 127 . 1 1 21 21 VAL HG22 H 1 .28 . . 2 . . . . . . . . 27 1 128 . 1 1 21 21 VAL HG23 H 1 .28 . . 2 . . . . . . . . 27 1 129 . 1 1 22 22 CYS H H 1 8.34 . . 1 . . . . . . . . 27 1 130 . 1 1 22 22 CYS HA H 1 5.1 . . 1 . . . . . . . . 27 1 131 . 1 1 22 22 CYS HB2 H 1 2.87 . . 2 . . . . . . . . 27 1 132 . 1 1 22 22 CYS HB3 H 1 3.1 . . 2 . . . . . . . . 27 1 133 . 1 1 23 23 GLY H H 1 9.13 . . 1 . . . . . . . . 27 1 134 . 1 1 23 23 GLY HA2 H 1 3.8 . . 2 . . . . . . . . 27 1 135 . 1 1 23 23 GLY HA3 H 1 3.99 . . 2 . . . . . . . . 27 1 136 . 1 1 24 24 GLN H H 1 8.45 . . 1 . . . . . . . . 27 1 137 . 1 1 24 24 GLN HA H 1 4.01 . . 1 . . . . . . . . 27 1 138 . 1 1 24 24 GLN HB2 H 1 1.98 . . 1 . . . . . . . . 27 1 139 . 1 1 24 24 GLN HB3 H 1 1.98 . . 1 . . . . . . . . 27 1 140 . 1 1 24 24 GLN HG2 H 1 2.4 . . 1 . . . . . . . . 27 1 141 . 1 1 24 24 GLN HG3 H 1 2.4 . . 1 . . . . . . . . 27 1 142 . 1 1 25 25 GLY H H 1 8.65 . . 1 . . . . . . . . 27 1 143 . 1 1 25 25 GLY HA2 H 1 3.59 . . 2 . . . . . . . . 27 1 144 . 1 1 25 25 GLY HA3 H 1 4.19 . . 2 . . . . . . . . 27 1 145 . 1 1 26 26 ASN H H 1 7.95 . . 1 . . . . . . . . 27 1 146 . 1 1 26 26 ASN HA H 1 5.46 . . 1 . . . . . . . . 27 1 147 . 1 1 26 26 ASN HB2 H 1 2.6 . . 2 . . . . . . . . 27 1 148 . 1 1 26 26 ASN HB3 H 1 2.7 . . 2 . . . . . . . . 27 1 149 . 1 1 27 27 LYS H H 1 9.2 . . 1 . . . . . . . . 27 1 150 . 1 1 27 27 LYS HA H 1 4.4 . . 1 . . . . . . . . 27 1 151 . 1 1 27 27 LYS HB2 H 1 1.19 . . 1 . . . . . . . . 27 1 152 . 1 1 27 27 LYS HB3 H 1 1.19 . . 1 . . . . . . . . 27 1 153 . 1 1 27 27 LYS HG2 H 1 .94 . . 1 . . . . . . . . 27 1 154 . 1 1 27 27 LYS HG3 H 1 .94 . . 1 . . . . . . . . 27 1 155 . 1 1 27 27 LYS HD2 H 1 1.29 . . 2 . . . . . . . . 27 1 156 . 1 1 27 27 LYS HD3 H 1 1.38 . . 2 . . . . . . . . 27 1 157 . 1 1 27 27 LYS HE2 H 1 2.62 . . 2 . . . . . . . . 27 1 158 . 1 1 27 27 LYS HE3 H 1 2.76 . . 2 . . . . . . . . 27 1 159 . 1 1 27 27 LYS HZ1 H 1 7.58 . . 1 . . . . . . . . 27 1 160 . 1 1 27 27 LYS HZ2 H 1 7.58 . . 1 . . . . . . . . 27 1 161 . 1 1 27 27 LYS HZ3 H 1 7.58 . . 1 . . . . . . . . 27 1 162 . 1 1 28 28 CYS H H 1 9 . . 1 . . . . . . . . 27 1 163 . 1 1 28 28 CYS HA H 1 5.34 . . 1 . . . . . . . . 27 1 164 . 1 1 28 28 CYS HB2 H 1 2.79 . . 2 . . . . . . . . 27 1 165 . 1 1 28 28 CYS HB3 H 1 2.91 . . 2 . . . . . . . . 27 1 166 . 1 1 29 29 ILE H H 1 9.78 . . 1 . . . . . . . . 27 1 167 . 1 1 29 29 ILE HA H 1 4.25 . . 1 . . . . . . . . 27 1 168 . 1 1 29 29 ILE HB H 1 2.01 . . 1 . . . . . . . . 27 1 169 . 1 1 29 29 ILE HG12 H 1 1.33 . . 2 . . . . . . . . 27 1 170 . 1 1 29 29 ILE HG13 H 1 1.45 . . 2 . . . . . . . . 27 1 171 . 1 1 29 29 ILE HG21 H 1 .8 . . 1 . . . . . . . . 27 1 172 . 1 1 29 29 ILE HG22 H 1 .8 . . 1 . . . . . . . . 27 1 173 . 1 1 29 29 ILE HG23 H 1 .8 . . 1 . . . . . . . . 27 1 174 . 1 1 29 29 ILE HD11 H 1 .67 . . 1 . . . . . . . . 27 1 175 . 1 1 29 29 ILE HD12 H 1 .67 . . 1 . . . . . . . . 27 1 176 . 1 1 29 29 ILE HD13 H 1 .67 . . 1 . . . . . . . . 27 1 177 . 1 1 30 30 LEU H H 1 8.37 . . 1 . . . . . . . . 27 1 178 . 1 1 30 30 LEU HA H 1 4.13 . . 1 . . . . . . . . 27 1 179 . 1 1 30 30 LEU HB2 H 1 1.5 . . 1 . . . . . . . . 27 1 180 . 1 1 30 30 LEU HB3 H 1 1.5 . . 1 . . . . . . . . 27 1 181 . 1 1 30 30 LEU HG H 1 1.38 . . 1 . . . . . . . . 27 1 182 . 1 1 30 30 LEU HD11 H 1 .53 . . 1 . . . . . . . . 27 1 183 . 1 1 30 30 LEU HD12 H 1 .53 . . 1 . . . . . . . . 27 1 184 . 1 1 30 30 LEU HD13 H 1 .53 . . 1 . . . . . . . . 27 1 185 . 1 1 30 30 LEU HD21 H 1 .53 . . 1 . . . . . . . . 27 1 186 . 1 1 30 30 LEU HD22 H 1 .53 . . 1 . . . . . . . . 27 1 187 . 1 1 30 30 LEU HD23 H 1 .53 . . 1 . . . . . . . . 27 1 188 . 1 1 31 31 GLY H H 1 8.93 . . 1 . . . . . . . . 27 1 189 . 1 1 31 31 GLY HA2 H 1 3.48 . . 2 . . . . . . . . 27 1 190 . 1 1 31 31 GLY HA3 H 1 3.98 . . 2 . . . . . . . . 27 1 191 . 1 1 32 32 SER H H 1 8.09 . . 1 . . . . . . . . 27 1 192 . 1 1 32 32 SER HA H 1 4.62 . . 1 . . . . . . . . 27 1 193 . 1 1 32 32 SER HB2 H 1 3.75 . . 1 . . . . . . . . 27 1 194 . 1 1 32 32 SER HB3 H 1 3.75 . . 1 . . . . . . . . 27 1 195 . 1 1 33 33 ASP H H 1 9.03 . . 1 . . . . . . . . 27 1 196 . 1 1 33 33 ASP HA H 1 4.37 . . 1 . . . . . . . . 27 1 197 . 1 1 33 33 ASP HB2 H 1 2.73 . . 2 . . . . . . . . 27 1 198 . 1 1 33 33 ASP HB3 H 1 2.94 . . 2 . . . . . . . . 27 1 199 . 1 1 34 34 GLY H H 1 8.56 . . 1 . . . . . . . . 27 1 200 . 1 1 34 34 GLY HA2 H 1 3.58 . . 2 . . . . . . . . 27 1 201 . 1 1 34 34 GLY HA3 H 1 4.17 . . 2 . . . . . . . . 27 1 202 . 1 1 35 35 GLU H H 1 7.58 . . 1 . . . . . . . . 27 1 203 . 1 1 35 35 GLU HA H 1 4.36 . . 1 . . . . . . . . 27 1 204 . 1 1 35 35 GLU HB2 H 1 2.08 . . 2 . . . . . . . . 27 1 205 . 1 1 35 35 GLU HB3 H 1 2.16 . . 2 . . . . . . . . 27 1 206 . 1 1 35 35 GLU HG2 H 1 2.58 . . 2 . . . . . . . . 27 1 207 . 1 1 35 35 GLU HG3 H 1 2.5 . . 2 . . . . . . . . 27 1 208 . 1 1 36 36 LYS H H 1 8.26 . . 1 . . . . . . . . 27 1 209 . 1 1 36 36 LYS HA H 1 4.24 . . 1 . . . . . . . . 27 1 210 . 1 1 36 36 LYS HB2 H 1 1.65 . . 2 . . . . . . . . 27 1 211 . 1 1 36 36 LYS HB3 H 1 1.69 . . 2 . . . . . . . . 27 1 212 . 1 1 36 36 LYS HG2 H 1 1.44 . . 1 . . . . . . . . 27 1 213 . 1 1 36 36 LYS HG3 H 1 1.44 . . 1 . . . . . . . . 27 1 214 . 1 1 36 36 LYS HD2 H 1 1.59 . . 2 . . . . . . . . 27 1 215 . 1 1 36 36 LYS HD3 H 1 1.68 . . 2 . . . . . . . . 27 1 216 . 1 1 36 36 LYS HE2 H 1 2.95 . . 2 . . . . . . . . 27 1 217 . 1 1 36 36 LYS HE3 H 1 3.15 . . 2 . . . . . . . . 27 1 218 . 1 1 36 36 LYS HZ1 H 1 7.55 . . 1 . . . . . . . . 27 1 219 . 1 1 36 36 LYS HZ2 H 1 7.55 . . 1 . . . . . . . . 27 1 220 . 1 1 36 36 LYS HZ3 H 1 7.55 . . 1 . . . . . . . . 27 1 221 . 1 1 37 37 ASN H H 1 8.46 . . 1 . . . . . . . . 27 1 222 . 1 1 37 37 ASN HA H 1 4.75 . . 1 . . . . . . . . 27 1 223 . 1 1 37 37 ASN HB2 H 1 2.62 . . 1 . . . . . . . . 27 1 224 . 1 1 37 37 ASN HB3 H 1 2.62 . . 1 . . . . . . . . 27 1 225 . 1 1 37 37 ASN HD21 H 1 7.04 . . 2 . . . . . . . . 27 1 226 . 1 1 37 37 ASN HD22 H 1 7.8 . . 2 . . . . . . . . 27 1 227 . 1 1 38 38 GLN H H 1 8.41 . . 1 . . . . . . . . 27 1 228 . 1 1 38 38 GLN HA H 1 4.61 . . 1 . . . . . . . . 27 1 229 . 1 1 38 38 GLN HB2 H 1 1.71 . . 2 . . . . . . . . 27 1 230 . 1 1 38 38 GLN HB3 H 1 1.89 . . 2 . . . . . . . . 27 1 231 . 1 1 38 38 GLN HG2 H 1 2.14 . . 2 . . . . . . . . 27 1 232 . 1 1 38 38 GLN HG3 H 1 2.25 . . 2 . . . . . . . . 27 1 233 . 1 1 39 39 CYS H H 1 8.99 . . 1 . . . . . . . . 27 1 234 . 1 1 39 39 CYS HA H 1 5.42 . . 1 . . . . . . . . 27 1 235 . 1 1 39 39 CYS HB2 H 1 3.06 . . 2 . . . . . . . . 27 1 236 . 1 1 39 39 CYS HB3 H 1 2.74 . . 2 . . . . . . . . 27 1 237 . 1 1 40 40 VAL H H 1 9.22 . . 1 . . . . . . . . 27 1 238 . 1 1 40 40 VAL HA H 1 4.83 . . 1 . . . . . . . . 27 1 239 . 1 1 40 40 VAL HB H 1 2.28 . . 1 . . . . . . . . 27 1 240 . 1 1 40 40 VAL HG11 H 1 .78 . . 2 . . . . . . . . 27 1 241 . 1 1 40 40 VAL HG12 H 1 .78 . . 2 . . . . . . . . 27 1 242 . 1 1 40 40 VAL HG13 H 1 .78 . . 2 . . . . . . . . 27 1 243 . 1 1 40 40 VAL HG21 H 1 .83 . . 2 . . . . . . . . 27 1 244 . 1 1 40 40 VAL HG22 H 1 .83 . . 2 . . . . . . . . 27 1 245 . 1 1 40 40 VAL HG23 H 1 .83 . . 2 . . . . . . . . 27 1 246 . 1 1 41 41 THR H H 1 8.22 . . 1 . . . . . . . . 27 1 247 . 1 1 41 41 THR HA H 1 4.42 . . 1 . . . . . . . . 27 1 248 . 1 1 41 41 THR HB H 1 4.03 . . 1 . . . . . . . . 27 1 249 . 1 1 41 41 THR HG21 H 1 1.22 . . 1 . . . . . . . . 27 1 250 . 1 1 41 41 THR HG22 H 1 1.22 . . 1 . . . . . . . . 27 1 251 . 1 1 41 41 THR HG23 H 1 1.22 . . 1 . . . . . . . . 27 1 252 . 1 1 42 42 GLY H H 1 8.19 . . 1 . . . . . . . . 27 1 253 . 1 1 42 42 GLY HA2 H 1 3.64 . . 2 . . . . . . . . 27 1 254 . 1 1 42 42 GLY HA3 H 1 4.06 . . 2 . . . . . . . . 27 1 255 . 1 1 43 43 GLU H H 1 8.06 . . 1 . . . . . . . . 27 1 256 . 1 1 43 43 GLU HA H 1 4.18 . . 1 . . . . . . . . 27 1 257 . 1 1 43 43 GLU HB2 H 1 1.94 . . 1 . . . . . . . . 27 1 258 . 1 1 43 43 GLU HB3 H 1 1.94 . . 1 . . . . . . . . 27 1 259 . 1 1 43 43 GLU HG2 H 1 2.46 . . 2 . . . . . . . . 27 1 260 . 1 1 43 43 GLU HG3 H 1 2.54 . . 2 . . . . . . . . 27 1 261 . 1 1 44 44 GLY H H 1 7.72 . . 1 . . . . . . . . 27 1 262 . 1 1 44 44 GLY HA2 H 1 3.52 . . 2 . . . . . . . . 27 1 263 . 1 1 44 44 GLY HA3 H 1 4.45 . . 2 . . . . . . . . 27 1 264 . 1 1 45 45 THR H H 1 8.05 . . 1 . . . . . . . . 27 1 265 . 1 1 45 45 THR HA H 1 4.76 . . 1 . . . . . . . . 27 1 266 . 1 1 45 45 THR HB H 1 3.94 . . 1 . . . . . . . . 27 1 267 . 1 1 45 45 THR HG21 H 1 1.15 . . 1 . . . . . . . . 27 1 268 . 1 1 45 45 THR HG22 H 1 1.15 . . 1 . . . . . . . . 27 1 269 . 1 1 45 45 THR HG23 H 1 1.15 . . 1 . . . . . . . . 27 1 270 . 1 1 46 46 PRO HA H 1 4.58 . . 1 . . . . . . . . 27 1 271 . 1 1 46 46 PRO HB2 H 1 1.84 . . 2 . . . . . . . . 27 1 272 . 1 1 46 46 PRO HB3 H 1 2.18 . . 2 . . . . . . . . 27 1 273 . 1 1 46 46 PRO HG2 H 1 1.99 . . 2 . . . . . . . . 27 1 274 . 1 1 46 46 PRO HG3 H 1 2.03 . . 2 . . . . . . . . 27 1 275 . 1 1 46 46 PRO HD2 H 1 3.7 . . 2 . . . . . . . . 27 1 276 . 1 1 46 46 PRO HD3 H 1 3.88 . . 2 . . . . . . . . 27 1 277 . 1 1 47 47 LYS H H 1 8.35 . . 1 . . . . . . . . 27 1 278 . 1 1 47 47 LYS HA H 1 4.4 . . 1 . . . . . . . . 27 1 279 . 1 1 47 47 LYS HB2 H 1 1.64 . . 2 . . . . . . . . 27 1 280 . 1 1 47 47 LYS HB3 H 1 1.68 . . 2 . . . . . . . . 27 1 281 . 1 1 47 47 LYS HG2 H 1 1.44 . . 1 . . . . . . . . 27 1 282 . 1 1 47 47 LYS HG3 H 1 1.44 . . 1 . . . . . . . . 27 1 283 . 1 1 47 47 LYS HD2 H 1 1.59 . . 2 . . . . . . . . 27 1 284 . 1 1 47 47 LYS HD3 H 1 1.68 . . 2 . . . . . . . . 27 1 285 . 1 1 47 47 LYS HE2 H 1 2.95 . . 2 . . . . . . . . 27 1 286 . 1 1 47 47 LYS HE3 H 1 3.05 . . 2 . . . . . . . . 27 1 287 . 1 1 47 47 LYS HZ1 H 1 7.46 . . 1 . . . . . . . . 27 1 288 . 1 1 47 47 LYS HZ2 H 1 7.46 . . 1 . . . . . . . . 27 1 289 . 1 1 47 47 LYS HZ3 H 1 7.46 . . 1 . . . . . . . . 27 1 290 . 1 1 48 48 PRO HA H 1 4.41 . . 1 . . . . . . . . 27 1 291 . 1 1 48 48 PRO HB2 H 1 1.83 . . 2 . . . . . . . . 27 1 292 . 1 1 48 48 PRO HB3 H 1 2.27 . . 2 . . . . . . . . 27 1 293 . 1 1 48 48 PRO HG2 H 1 1.95 . . 2 . . . . . . . . 27 1 294 . 1 1 48 48 PRO HG3 H 1 1.99 . . 2 . . . . . . . . 27 1 295 . 1 1 48 48 PRO HD2 H 1 3.57 . . 2 . . . . . . . . 27 1 296 . 1 1 48 48 PRO HD3 H 1 3.68 . . 2 . . . . . . . . 27 1 297 . 1 1 49 49 GLN H H 1 8.5 . . 1 . . . . . . . . 27 1 298 . 1 1 49 49 GLN HA H 1 4.32 . . 1 . . . . . . . . 27 1 299 . 1 1 49 49 GLN HB2 H 1 2.05 . . 2 . . . . . . . . 27 1 300 . 1 1 49 49 GLN HB3 H 1 1.91 . . 2 . . . . . . . . 27 1 301 . 1 1 49 49 GLN HG2 H 1 2.37 . . 1 . . . . . . . . 27 1 302 . 1 1 49 49 GLN HG3 H 1 2.37 . . 1 . . . . . . . . 27 1 303 . 1 1 50 50 SER H H 1 8.28 . . 1 . . . . . . . . 27 1 304 . 1 1 50 50 SER HA H 1 4.39 . . 1 . . . . . . . . 27 1 305 . 1 1 50 50 SER HB2 H 1 3.79 . . 1 . . . . . . . . 27 1 306 . 1 1 50 50 SER HB3 H 1 3.79 . . 1 . . . . . . . . 27 1 307 . 1 1 51 51 HIS H H 1 8.58 . . 1 . . . . . . . . 27 1 308 . 1 1 51 51 HIS HA H 1 4.68 . . 1 . . . . . . . . 27 1 309 . 1 1 51 51 HIS HB2 H 1 3.1 . . 2 . . . . . . . . 27 1 310 . 1 1 51 51 HIS HB3 H 1 3.23 . . 2 . . . . . . . . 27 1 311 . 1 1 51 51 HIS HD2 H 1 7.23 . . 1 . . . . . . . . 27 1 312 . 1 1 51 51 HIS HE1 H 1 8.56 . . 1 . . . . . . . . 27 1 313 . 1 1 52 52 ASN H H 1 8.44 . . 1 . . . . . . . . 27 1 314 . 1 1 52 52 ASN HA H 1 4.64 . . 1 . . . . . . . . 27 1 315 . 1 1 52 52 ASN HB2 H 1 2.67 . . 2 . . . . . . . . 27 1 316 . 1 1 52 52 ASN HB3 H 1 2.79 . . 2 . . . . . . . . 27 1 317 . 1 1 53 53 ASP H H 1 8.77 . . 1 . . . . . . . . 27 1 318 . 1 1 53 53 ASP HA H 1 4.65 . . 1 . . . . . . . . 27 1 319 . 1 1 53 53 ASP HB2 H 1 2.76 . . 2 . . . . . . . . 27 1 320 . 1 1 53 53 ASP HB3 H 1 3.18 . . 2 . . . . . . . . 27 1 321 . 1 1 54 54 GLY H H 1 8.49 . . 1 . . . . . . . . 27 1 322 . 1 1 54 54 GLY HA2 H 1 4.19 . . 2 . . . . . . . . 27 1 323 . 1 1 54 54 GLY HA3 H 1 4.3 . . 2 . . . . . . . . 27 1 324 . 1 1 55 55 ASP H H 1 8.48 . . 1 . . . . . . . . 27 1 325 . 1 1 55 55 ASP HA H 1 4.69 . . 1 . . . . . . . . 27 1 326 . 1 1 55 55 ASP HB2 H 1 2.67 . . 2 . . . . . . . . 27 1 327 . 1 1 55 55 ASP HB3 H 1 2.76 . . 2 . . . . . . . . 27 1 328 . 1 1 56 56 PHE H H 1 8.08 . . 1 . . . . . . . . 27 1 329 . 1 1 56 56 PHE HA H 1 4.51 . . 1 . . . . . . . . 27 1 330 . 1 1 56 56 PHE HB2 H 1 2.68 . . 2 . . . . . . . . 27 1 331 . 1 1 56 56 PHE HB3 H 1 2.79 . . 2 . . . . . . . . 27 1 332 . 1 1 56 56 PHE HD1 H 1 7.16 . . 1 . . . . . . . . 27 1 333 . 1 1 56 56 PHE HD2 H 1 7.16 . . 1 . . . . . . . . 27 1 334 . 1 1 56 56 PHE HE1 H 1 7.31 . . 1 . . . . . . . . 27 1 335 . 1 1 56 56 PHE HE2 H 1 7.31 . . 1 . . . . . . . . 27 1 336 . 1 1 56 56 PHE HZ H 1 7.2 . . 1 . . . . . . . . 27 1 337 . 1 1 57 57 GLU H H 1 8.08 . . 1 . . . . . . . . 27 1 338 . 1 1 57 57 GLU HA H 1 4.27 . . 1 . . . . . . . . 27 1 339 . 1 1 57 57 GLU HB2 H 1 1.99 . . 1 . . . . . . . . 27 1 340 . 1 1 57 57 GLU HB3 H 1 1.99 . . 1 . . . . . . . . 27 1 341 . 1 1 57 57 GLU HG2 H 1 2.3 . . 1 . . . . . . . . 27 1 342 . 1 1 57 57 GLU HG3 H 1 2.3 . . 1 . . . . . . . . 27 1 343 . 1 1 58 58 GLU H H 1 8.16 . . 1 . . . . . . . . 27 1 344 . 1 1 58 58 GLU HA H 1 4.3 . . 1 . . . . . . . . 27 1 345 . 1 1 58 58 GLU HB2 H 1 1.9 . . 2 . . . . . . . . 27 1 346 . 1 1 58 58 GLU HB3 H 1 2.01 . . 2 . . . . . . . . 27 1 347 . 1 1 58 58 GLU HG2 H 1 2.37 . . 1 . . . . . . . . 27 1 348 . 1 1 58 58 GLU HG3 H 1 2.37 . . 1 . . . . . . . . 27 1 349 . 1 1 59 59 ILE H H 1 8.05 . . 1 . . . . . . . . 27 1 350 . 1 1 59 59 ILE HA H 1 4.41 . . 1 . . . . . . . . 27 1 351 . 1 1 59 59 ILE HB H 1 1.82 . . 1 . . . . . . . . 27 1 352 . 1 1 59 59 ILE HG12 H 1 1.08 . . 2 . . . . . . . . 27 1 353 . 1 1 59 59 ILE HG13 H 1 1.42 . . 2 . . . . . . . . 27 1 354 . 1 1 59 59 ILE HG21 H 1 .88 . . 1 . . . . . . . . 27 1 355 . 1 1 59 59 ILE HG22 H 1 .88 . . 1 . . . . . . . . 27 1 356 . 1 1 59 59 ILE HG23 H 1 .88 . . 1 . . . . . . . . 27 1 357 . 1 1 59 59 ILE HD11 H 1 .77 . . 1 . . . . . . . . 27 1 358 . 1 1 59 59 ILE HD12 H 1 .77 . . 1 . . . . . . . . 27 1 359 . 1 1 59 59 ILE HD13 H 1 .77 . . 1 . . . . . . . . 27 1 360 . 1 1 60 60 PRO HA H 1 4.32 . . 1 . . . . . . . . 27 1 361 . 1 1 60 60 PRO HB2 H 1 1.8 . . 2 . . . . . . . . 27 1 362 . 1 1 60 60 PRO HB3 H 1 2.23 . . 2 . . . . . . . . 27 1 363 . 1 1 60 60 PRO HG2 H 1 1.91 . . 2 . . . . . . . . 27 1 364 . 1 1 60 60 PRO HG3 H 1 1.97 . . 2 . . . . . . . . 27 1 365 . 1 1 60 60 PRO HD2 H 1 3.6 . . 2 . . . . . . . . 27 1 366 . 1 1 60 60 PRO HD3 H 1 3.81 . . 2 . . . . . . . . 27 1 367 . 1 1 61 61 GLU H H 1 8.25 . . 1 . . . . . . . . 27 1 368 . 1 1 61 61 GLU HA H 1 4.18 . . 1 . . . . . . . . 27 1 369 . 1 1 61 61 GLU HB2 H 1 1.9 . . 2 . . . . . . . . 27 1 370 . 1 1 61 61 GLU HB3 H 1 1.98 . . 2 . . . . . . . . 27 1 371 . 1 1 61 61 GLU HG2 H 1 2.41 . . 1 . . . . . . . . 27 1 372 . 1 1 61 61 GLU HG3 H 1 2.41 . . 1 . . . . . . . . 27 1 373 . 1 1 62 62 GLU H H 1 8.2 . . 1 . . . . . . . . 27 1 374 . 1 1 62 62 GLU HA H 1 4.22 . . 1 . . . . . . . . 27 1 375 . 1 1 62 62 GLU HB2 H 1 1.87 . . 1 . . . . . . . . 27 1 376 . 1 1 62 62 GLU HB3 H 1 1.87 . . 1 . . . . . . . . 27 1 377 . 1 1 62 62 GLU HG2 H 1 2.25 . . 2 . . . . . . . . 27 1 378 . 1 1 62 62 GLU HG3 H 1 2.33 . . 2 . . . . . . . . 27 1 379 . 1 1 63 63 TYS H H 1 8.07 . . 1 . . . . . . . . 27 1 380 . 1 1 63 63 TYS HA H 1 4.63 . . 1 . . . . . . . . 27 1 381 . 1 1 63 63 TYS HB2 H 1 3.16 . . 2 . . . . . . . . 27 1 382 . 1 1 63 63 TYS HB3 H 1 2.94 . . 2 . . . . . . . . 27 1 383 . 1 1 63 63 TYS HD1 H 1 7.19 . . 1 . . . . . . . . 27 1 384 . 1 1 63 63 TYS HD2 H 1 7.19 . . 1 . . . . . . . . 27 1 385 . 1 1 63 63 TYS HE1 H 1 7.33 . . 1 . . . . . . . . 27 1 386 . 1 1 63 63 TYS HE2 H 1 7.33 . . 1 . . . . . . . . 27 1 387 . 1 1 64 64 LEU H H 1 7.99 . . 1 . . . . . . . . 27 1 388 . 1 1 64 64 LEU HA H 1 4.32 . . 1 . . . . . . . . 27 1 389 . 1 1 64 64 LEU HB2 H 1 1.58 . . 1 . . . . . . . . 27 1 390 . 1 1 64 64 LEU HB3 H 1 1.58 . . 1 . . . . . . . . 27 1 391 . 1 1 64 64 LEU HG H 1 1.51 . . 1 . . . . . . . . 27 1 392 . 1 1 64 64 LEU HD11 H 1 .79 . . 2 . . . . . . . . 27 1 393 . 1 1 64 64 LEU HD12 H 1 .79 . . 2 . . . . . . . . 27 1 394 . 1 1 64 64 LEU HD13 H 1 .79 . . 2 . . . . . . . . 27 1 395 . 1 1 64 64 LEU HD21 H 1 .83 . . 2 . . . . . . . . 27 1 396 . 1 1 64 64 LEU HD22 H 1 .83 . . 2 . . . . . . . . 27 1 397 . 1 1 64 64 LEU HD23 H 1 .83 . . 2 . . . . . . . . 27 1 398 . 1 1 65 65 GLN H H 1 8.12 . . 1 . . . . . . . . 27 1 399 . 1 1 65 65 GLN HA H 1 4.27 . . 1 . . . . . . . . 27 1 400 . 1 1 65 65 GLN HB2 H 1 1.91 . . 2 . . . . . . . . 27 1 401 . 1 1 65 65 GLN HB3 H 1 2.11 . . 2 . . . . . . . . 27 1 402 . 1 1 65 65 GLN HG2 H 1 2.3 . . 1 . . . . . . . . 27 1 403 . 1 1 65 65 GLN HG3 H 1 2.3 . . 1 . . . . . . . . 27 1 stop_ save_