data_2059 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2059 _Entry.Title ; Assignment of the 600-MHz 1H-NMR spectrum of amicyanin from Thiobacillus versutus by two-dimensional NMR methods provides information on 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 . _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 Arjen Lommen . . . 2059 2 Sybren Wijmenga . S. . 2059 3 C. Hilbers . W. . 2059 4 Gerard Canters . W. . 2059 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2059 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 652 2059 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 . . 2010-06-16 . revision BMRB 'Complete natural source information' 2059 5 . . 2008-10-01 . revision BMRB 'Updating non-standard residue' 2059 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2059 3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 2059 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2059 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2059 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2059 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Lommen, Arjen, Wijmenga, Sybren S., Hilbers, C. W., Canters, Gerard W., "Assignment of the 600-MHz 1H-NMR spectrum of amicyanin from Thiobacillus versutus by two-dimensional NMR methods provides information on secondary structure," Eur. J. Biochem. 201, 695-702 (1991). ; _Citation.Title ; Assignment of the 600-MHz 1H-NMR spectrum of amicyanin from Thiobacillus versutus by two-dimensional NMR methods provides information on secondary structure ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 201 _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 695 _Citation.Page_last 702 _Citation.Year 1991 _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 Arjen Lommen . . . 2059 1 2 Sybren Wijmenga . S. . 2059 1 3 C. Hilbers . W. . 2059 1 4 Gerard Canters . W. . 2059 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_amicyanin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_amicyanin _Assembly.Entry_ID 2059 _Assembly.ID 1 _Assembly.Name amicyanin _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 amicyanin 1 $amicyanin . . . . . . . . . 2059 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID amicyanin system 2059 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_amicyanin _Entity.Sf_category entity _Entity.Sf_framecode amicyanin _Entity.Entry_ID 2059 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name amicyanin _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 ; XDKITVTSEKPVAAADVPAD AVVVGIEKMKYLTPEVTIKA GETVYWVNGEVMPHNVAFKK GIVGEDAFRGEMMTKDQAYA ITFNEAGSYDYFCTPHPFMR GKVIVE ; _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 106 _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 PDB 1ID2 . "Crystal Structure Of Amicyanin From Paracoccus Versutus (Thiobacillus Versutus)" . . . . . 99.06 106 100.00 100.00 1.94e-69 . . . . 2059 1 2 no PDB 3C75 . "Paracoccus Versutus Methylamine Dehydrogenase In Complex With Amicyanin" . . . . . 99.06 132 100.00 100.00 9.68e-70 . . . . 2059 1 3 no GB AAA50571 . "amicyanin [Paracoccus versutus]" . . . . . 99.06 132 100.00 100.00 9.68e-70 . . . . 2059 1 4 no GB KGJ12057 . "amicyanin [Paracoccus versutus]" . . . . . 99.06 132 100.00 100.00 9.68e-70 . . . . 2059 1 5 no REF WP_036750422 . "amicyanin [Paracoccus versutus]" . . . . . 99.06 132 100.00 100.00 9.68e-70 . . . . 2059 1 6 no SP P22365 . "RecName: Full=Amicyanin; Flags: Precursor" . . . . . 99.06 132 100.00 100.00 9.68e-70 . . . . 2059 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID amicyanin common 2059 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 . PCA . 2059 1 2 . ASP . 2059 1 3 . LYS . 2059 1 4 . ILE . 2059 1 5 . THR . 2059 1 6 . VAL . 2059 1 7 . THR . 2059 1 8 . SER . 2059 1 9 . GLU . 2059 1 10 . LYS . 2059 1 11 . PRO . 2059 1 12 . VAL . 2059 1 13 . ALA . 2059 1 14 . ALA . 2059 1 15 . ALA . 2059 1 16 . ASP . 2059 1 17 . VAL . 2059 1 18 . PRO . 2059 1 19 . ALA . 2059 1 20 . ASP . 2059 1 21 . ALA . 2059 1 22 . VAL . 2059 1 23 . VAL . 2059 1 24 . VAL . 2059 1 25 . GLY . 2059 1 26 . ILE . 2059 1 27 . GLU . 2059 1 28 . LYS . 2059 1 29 . MET . 2059 1 30 . LYS . 2059 1 31 . TYR . 2059 1 32 . LEU . 2059 1 33 . THR . 2059 1 34 . PRO . 2059 1 35 . GLU . 2059 1 36 . VAL . 2059 1 37 . THR . 2059 1 38 . ILE . 2059 1 39 . LYS . 2059 1 40 . ALA . 2059 1 41 . GLY . 2059 1 42 . GLU . 2059 1 43 . THR . 2059 1 44 . VAL . 2059 1 45 . TYR . 2059 1 46 . TRP . 2059 1 47 . VAL . 2059 1 48 . ASN . 2059 1 49 . GLY . 2059 1 50 . GLU . 2059 1 51 . VAL . 2059 1 52 . MET . 2059 1 53 . PRO . 2059 1 54 . HIS . 2059 1 55 . ASN . 2059 1 56 . VAL . 2059 1 57 . ALA . 2059 1 58 . PHE . 2059 1 59 . LYS . 2059 1 60 . LYS . 2059 1 61 . GLY . 2059 1 62 . ILE . 2059 1 63 . VAL . 2059 1 64 . GLY . 2059 1 65 . GLU . 2059 1 66 . ASP . 2059 1 67 . ALA . 2059 1 68 . PHE . 2059 1 69 . ARG . 2059 1 70 . GLY . 2059 1 71 . GLU . 2059 1 72 . MET . 2059 1 73 . MET . 2059 1 74 . THR . 2059 1 75 . LYS . 2059 1 76 . ASP . 2059 1 77 . GLN . 2059 1 78 . ALA . 2059 1 79 . TYR . 2059 1 80 . ALA . 2059 1 81 . ILE . 2059 1 82 . THR . 2059 1 83 . PHE . 2059 1 84 . ASN . 2059 1 85 . GLU . 2059 1 86 . ALA . 2059 1 87 . GLY . 2059 1 88 . SER . 2059 1 89 . TYR . 2059 1 90 . ASP . 2059 1 91 . TYR . 2059 1 92 . PHE . 2059 1 93 . CYS . 2059 1 94 . THR . 2059 1 95 . PRO . 2059 1 96 . HIS . 2059 1 97 . PRO . 2059 1 98 . PHE . 2059 1 99 . MET . 2059 1 100 . ARG . 2059 1 101 . GLY . 2059 1 102 . LYS . 2059 1 103 . VAL . 2059 1 104 . ILE . 2059 1 105 . VAL . 2059 1 106 . GLU . 2059 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 . PCA 1 1 2059 1 . ASP 2 2 2059 1 . LYS 3 3 2059 1 . ILE 4 4 2059 1 . THR 5 5 2059 1 . VAL 6 6 2059 1 . THR 7 7 2059 1 . SER 8 8 2059 1 . GLU 9 9 2059 1 . LYS 10 10 2059 1 . PRO 11 11 2059 1 . VAL 12 12 2059 1 . ALA 13 13 2059 1 . ALA 14 14 2059 1 . ALA 15 15 2059 1 . ASP 16 16 2059 1 . VAL 17 17 2059 1 . PRO 18 18 2059 1 . ALA 19 19 2059 1 . ASP 20 20 2059 1 . ALA 21 21 2059 1 . VAL 22 22 2059 1 . VAL 23 23 2059 1 . VAL 24 24 2059 1 . GLY 25 25 2059 1 . ILE 26 26 2059 1 . GLU 27 27 2059 1 . LYS 28 28 2059 1 . MET 29 29 2059 1 . LYS 30 30 2059 1 . TYR 31 31 2059 1 . LEU 32 32 2059 1 . THR 33 33 2059 1 . PRO 34 34 2059 1 . GLU 35 35 2059 1 . VAL 36 36 2059 1 . THR 37 37 2059 1 . ILE 38 38 2059 1 . LYS 39 39 2059 1 . ALA 40 40 2059 1 . GLY 41 41 2059 1 . GLU 42 42 2059 1 . THR 43 43 2059 1 . VAL 44 44 2059 1 . TYR 45 45 2059 1 . TRP 46 46 2059 1 . VAL 47 47 2059 1 . ASN 48 48 2059 1 . GLY 49 49 2059 1 . GLU 50 50 2059 1 . VAL 51 51 2059 1 . MET 52 52 2059 1 . PRO 53 53 2059 1 . HIS 54 54 2059 1 . ASN 55 55 2059 1 . VAL 56 56 2059 1 . ALA 57 57 2059 1 . PHE 58 58 2059 1 . LYS 59 59 2059 1 . LYS 60 60 2059 1 . GLY 61 61 2059 1 . ILE 62 62 2059 1 . VAL 63 63 2059 1 . GLY 64 64 2059 1 . GLU 65 65 2059 1 . ASP 66 66 2059 1 . ALA 67 67 2059 1 . PHE 68 68 2059 1 . ARG 69 69 2059 1 . GLY 70 70 2059 1 . GLU 71 71 2059 1 . MET 72 72 2059 1 . MET 73 73 2059 1 . THR 74 74 2059 1 . LYS 75 75 2059 1 . ASP 76 76 2059 1 . GLN 77 77 2059 1 . ALA 78 78 2059 1 . TYR 79 79 2059 1 . ALA 80 80 2059 1 . ILE 81 81 2059 1 . THR 82 82 2059 1 . PHE 83 83 2059 1 . ASN 84 84 2059 1 . GLU 85 85 2059 1 . ALA 86 86 2059 1 . GLY 87 87 2059 1 . SER 88 88 2059 1 . TYR 89 89 2059 1 . ASP 90 90 2059 1 . TYR 91 91 2059 1 . PHE 92 92 2059 1 . CYS 93 93 2059 1 . THR 94 94 2059 1 . PRO 95 95 2059 1 . HIS 96 96 2059 1 . PRO 97 97 2059 1 . PHE 98 98 2059 1 . MET 99 99 2059 1 . ARG 100 100 2059 1 . GLY 101 101 2059 1 . LYS 102 102 2059 1 . VAL 103 103 2059 1 . ILE 104 104 2059 1 . VAL 105 105 2059 1 . GLU 106 106 2059 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 2059 _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 $amicyanin . 34007 organism . 'Paracoccus versutus' . . . Bacteria . Paracoccus versutus . . . . . . . . . . . . . . . . . . . . . 2059 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 2059 _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 $amicyanin . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2059 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 2059 _Chem_comp.ID PCA _Chem_comp.Provenance PDB _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PCA _Chem_comp.PDB_code PCA _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 PCC _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/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 GLU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _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 . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 2059 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 2059 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 2059 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 2059 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 2059 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 2059 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 2059 PCA 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)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 2059 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 2059 PCA 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 . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 2059 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 2059 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 2059 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 2059 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 2059 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 2059 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 2059 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 2059 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 2059 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 2059 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 2059 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 2059 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 2059 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 2059 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 2059 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 2059 PCA 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 . 2059 PCA 2 . SING N CD no N 2 . 2059 PCA 3 . SING N H no N 3 . 2059 PCA 4 . SING CA CB no N 4 . 2059 PCA 5 . SING CA C no N 5 . 2059 PCA 6 . SING CA HA no N 6 . 2059 PCA 7 . SING CB CG no N 7 . 2059 PCA 8 . SING CB HB2 no N 8 . 2059 PCA 9 . SING CB HB3 no N 9 . 2059 PCA 10 . SING CG CD no N 10 . 2059 PCA 11 . SING CG HG2 no N 11 . 2059 PCA 12 . SING CG HG3 no N 12 . 2059 PCA 13 . DOUB CD OE no N 13 . 2059 PCA 14 . DOUB C O no N 14 . 2059 PCA 15 . SING C OXT no N 15 . 2059 PCA 16 . SING OXT HXT no N 16 . 2059 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2059 _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 2059 _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 6.8 . n/a 2059 1 temperature 310 . K 2059 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 2059 _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 2059 _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' . . 2059 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 2059 _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 . . . . . . . . . . . . . . . . 2059 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 2059 _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 . TMS . . . . . . 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 2059 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 2059 _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 . 2059 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 ASP H H 1 8.34 . . 1 . . . . . . . . 2059 1 2 . 1 1 2 2 ASP HA H 1 4.79 . . 1 . . . . . . . . 2059 1 3 . 1 1 2 2 ASP HB2 H 1 2.79 . . 2 . . . . . . . . 2059 1 4 . 1 1 2 2 ASP HB3 H 1 2.61 . . 2 . . . . . . . . 2059 1 5 . 1 1 3 3 LYS H H 1 8.48 . . 1 . . . . . . . . 2059 1 6 . 1 1 3 3 LYS HA H 1 4.12 . . 1 . . . . . . . . 2059 1 7 . 1 1 3 3 LYS HB2 H 1 1.6 . . 1 . . . . . . . . 2059 1 8 . 1 1 3 3 LYS HB3 H 1 1.6 . . 1 . . . . . . . . 2059 1 9 . 1 1 3 3 LYS HD2 H 1 1.87 . . 2 . . . . . . . . 2059 1 10 . 1 1 3 3 LYS HD3 H 1 1.82 . . 2 . . . . . . . . 2059 1 11 . 1 1 3 3 LYS HE2 H 1 3.15 . . 1 . . . . . . . . 2059 1 12 . 1 1 3 3 LYS HE3 H 1 3.15 . . 1 . . . . . . . . 2059 1 13 . 1 1 4 4 ILE H H 1 7.01 . . 1 . . . . . . . . 2059 1 14 . 1 1 4 4 ILE HA H 1 4.81 . . 1 . . . . . . . . 2059 1 15 . 1 1 4 4 ILE HB H 1 1.1 . . 1 . . . . . . . . 2059 1 16 . 1 1 4 4 ILE HG12 H 1 .81 . . 2 . . . . . . . . 2059 1 17 . 1 1 4 4 ILE HG13 H 1 .33 . . 2 . . . . . . . . 2059 1 18 . 1 1 4 4 ILE HG21 H 1 -.19 . . 1 . . . . . . . . 2059 1 19 . 1 1 4 4 ILE HG22 H 1 -.19 . . 1 . . . . . . . . 2059 1 20 . 1 1 4 4 ILE HG23 H 1 -.19 . . 1 . . . . . . . . 2059 1 21 . 1 1 4 4 ILE HD11 H 1 -.22 . . 1 . . . . . . . . 2059 1 22 . 1 1 4 4 ILE HD12 H 1 -.22 . . 1 . . . . . . . . 2059 1 23 . 1 1 4 4 ILE HD13 H 1 -.22 . . 1 . . . . . . . . 2059 1 24 . 1 1 5 5 THR H H 1 8.6 . . 1 . . . . . . . . 2059 1 25 . 1 1 5 5 THR HA H 1 4.24 . . 1 . . . . . . . . 2059 1 26 . 1 1 5 5 THR HB H 1 3.61 . . 1 . . . . . . . . 2059 1 27 . 1 1 5 5 THR HG21 H 1 1.06 . . 1 . . . . . . . . 2059 1 28 . 1 1 5 5 THR HG22 H 1 1.06 . . 1 . . . . . . . . 2059 1 29 . 1 1 5 5 THR HG23 H 1 1.06 . . 1 . . . . . . . . 2059 1 30 . 1 1 6 6 VAL H H 1 8.85 . . 1 . . . . . . . . 2059 1 31 . 1 1 6 6 VAL HA H 1 3.94 . . 1 . . . . . . . . 2059 1 32 . 1 1 6 6 VAL HB H 1 1.99 . . 1 . . . . . . . . 2059 1 33 . 1 1 6 6 VAL HG11 H 1 .88 . . 1 . . . . . . . . 2059 1 34 . 1 1 6 6 VAL HG12 H 1 .88 . . 1 . . . . . . . . 2059 1 35 . 1 1 6 6 VAL HG13 H 1 .88 . . 1 . . . . . . . . 2059 1 36 . 1 1 6 6 VAL HG21 H 1 .88 . . 1 . . . . . . . . 2059 1 37 . 1 1 6 6 VAL HG22 H 1 .88 . . 1 . . . . . . . . 2059 1 38 . 1 1 6 6 VAL HG23 H 1 .88 . . 1 . . . . . . . . 2059 1 39 . 1 1 7 7 THR H H 1 7.78 . . 1 . . . . . . . . 2059 1 40 . 1 1 7 7 THR HA H 1 3.96 . . 1 . . . . . . . . 2059 1 41 . 1 1 7 7 THR HB H 1 3.8 . . 1 . . . . . . . . 2059 1 42 . 1 1 7 7 THR HG21 H 1 1.06 . . 1 . . . . . . . . 2059 1 43 . 1 1 7 7 THR HG22 H 1 1.06 . . 1 . . . . . . . . 2059 1 44 . 1 1 7 7 THR HG23 H 1 1.06 . . 1 . . . . . . . . 2059 1 45 . 1 1 8 8 SER H H 1 7.74 . . 1 . . . . . . . . 2059 1 46 . 1 1 8 8 SER HA H 1 4.18 . . 1 . . . . . . . . 2059 1 47 . 1 1 8 8 SER HB2 H 1 3.97 . . 2 . . . . . . . . 2059 1 48 . 1 1 8 8 SER HB3 H 1 3.71 . . 2 . . . . . . . . 2059 1 49 . 1 1 9 9 GLU H H 1 8.65 . . 1 . . . . . . . . 2059 1 50 . 1 1 9 9 GLU HA H 1 4.92 . . 1 . . . . . . . . 2059 1 51 . 1 1 9 9 GLU HB2 H 1 1.66 . . 1 . . . . . . . . 2059 1 52 . 1 1 9 9 GLU HB3 H 1 1.66 . . 1 . . . . . . . . 2059 1 53 . 1 1 10 10 LYS H H 1 7.68 . . 1 . . . . . . . . 2059 1 54 . 1 1 10 10 LYS HA H 1 4.86 . . 1 . . . . . . . . 2059 1 55 . 1 1 10 10 LYS HB2 H 1 1.75 . . 1 . . . . . . . . 2059 1 56 . 1 1 10 10 LYS HB3 H 1 1.75 . . 1 . . . . . . . . 2059 1 57 . 1 1 10 10 LYS HE2 H 1 3.05 . . 1 . . . . . . . . 2059 1 58 . 1 1 10 10 LYS HE3 H 1 3.05 . . 1 . . . . . . . . 2059 1 59 . 1 1 11 11 PRO HA H 1 4.34 . . 1 . . . . . . . . 2059 1 60 . 1 1 11 11 PRO HB2 H 1 2.6 . . 1 . . . . . . . . 2059 1 61 . 1 1 11 11 PRO HB3 H 1 2.6 . . 1 . . . . . . . . 2059 1 62 . 1 1 11 11 PRO HG2 H 1 1.8 . . 2 . . . . . . . . 2059 1 63 . 1 1 11 11 PRO HG3 H 1 1.78 . . 2 . . . . . . . . 2059 1 64 . 1 1 11 11 PRO HD2 H 1 3.75 . . 2 . . . . . . . . 2059 1 65 . 1 1 11 11 PRO HD3 H 1 3.82 . . 2 . . . . . . . . 2059 1 66 . 1 1 12 12 VAL H H 1 8.79 . . 1 . . . . . . . . 2059 1 67 . 1 1 12 12 VAL HA H 1 4.72 . . 1 . . . . . . . . 2059 1 68 . 1 1 12 12 VAL HB H 1 2.56 . . 1 . . . . . . . . 2059 1 69 . 1 1 12 12 VAL HG11 H 1 1.08 . . 2 . . . . . . . . 2059 1 70 . 1 1 12 12 VAL HG12 H 1 1.08 . . 2 . . . . . . . . 2059 1 71 . 1 1 12 12 VAL HG13 H 1 1.08 . . 2 . . . . . . . . 2059 1 72 . 1 1 12 12 VAL HG21 H 1 .9 . . 2 . . . . . . . . 2059 1 73 . 1 1 12 12 VAL HG22 H 1 .9 . . 2 . . . . . . . . 2059 1 74 . 1 1 12 12 VAL HG23 H 1 .9 . . 2 . . . . . . . . 2059 1 75 . 1 1 13 13 ALA H H 1 8.59 . . 1 . . . . . . . . 2059 1 76 . 1 1 13 13 ALA HA H 1 4.58 . . 1 . . . . . . . . 2059 1 77 . 1 1 13 13 ALA HB1 H 1 1.54 . . 1 . . . . . . . . 2059 1 78 . 1 1 13 13 ALA HB2 H 1 1.54 . . 1 . . . . . . . . 2059 1 79 . 1 1 13 13 ALA HB3 H 1 1.54 . . 1 . . . . . . . . 2059 1 80 . 1 1 14 14 ALA H H 1 8.33 . . 1 . . . . . . . . 2059 1 81 . 1 1 14 14 ALA HA H 1 3.86 . . 1 . . . . . . . . 2059 1 82 . 1 1 14 14 ALA HB1 H 1 1.22 . . 1 . . . . . . . . 2059 1 83 . 1 1 14 14 ALA HB2 H 1 1.22 . . 1 . . . . . . . . 2059 1 84 . 1 1 14 14 ALA HB3 H 1 1.22 . . 1 . . . . . . . . 2059 1 85 . 1 1 15 15 ALA H H 1 8.12 . . 1 . . . . . . . . 2059 1 86 . 1 1 15 15 ALA HA H 1 4.06 . . 1 . . . . . . . . 2059 1 87 . 1 1 15 15 ALA HB1 H 1 1.36 . . 1 . . . . . . . . 2059 1 88 . 1 1 15 15 ALA HB2 H 1 1.36 . . 1 . . . . . . . . 2059 1 89 . 1 1 15 15 ALA HB3 H 1 1.36 . . 1 . . . . . . . . 2059 1 90 . 1 1 16 16 ASP H H 1 7.81 . . 1 . . . . . . . . 2059 1 91 . 1 1 16 16 ASP HA H 1 4.61 . . 1 . . . . . . . . 2059 1 92 . 1 1 16 16 ASP HB2 H 1 2.87 . . 2 . . . . . . . . 2059 1 93 . 1 1 16 16 ASP HB3 H 1 2.82 . . 2 . . . . . . . . 2059 1 94 . 1 1 17 17 VAL H H 1 7.18 . . 1 . . . . . . . . 2059 1 95 . 1 1 17 17 VAL HA H 1 3.39 . . 1 . . . . . . . . 2059 1 96 . 1 1 17 17 VAL HB H 1 1.74 . . 1 . . . . . . . . 2059 1 97 . 1 1 17 17 VAL HG11 H 1 .71 . . 2 . . . . . . . . 2059 1 98 . 1 1 17 17 VAL HG12 H 1 .71 . . 2 . . . . . . . . 2059 1 99 . 1 1 17 17 VAL HG13 H 1 .71 . . 2 . . . . . . . . 2059 1 100 . 1 1 17 17 VAL HG21 H 1 .2 . . 2 . . . . . . . . 2059 1 101 . 1 1 17 17 VAL HG22 H 1 .2 . . 2 . . . . . . . . 2059 1 102 . 1 1 17 17 VAL HG23 H 1 .2 . . 2 . . . . . . . . 2059 1 103 . 1 1 18 18 PRO HA H 1 4.27 . . 1 . . . . . . . . 2059 1 104 . 1 1 18 18 PRO HB2 H 1 2.32 . . 2 . . . . . . . . 2059 1 105 . 1 1 18 18 PRO HB3 H 1 1.83 . . 2 . . . . . . . . 2059 1 106 . 1 1 18 18 PRO HG2 H 1 1.94 . . 2 . . . . . . . . 2059 1 107 . 1 1 18 18 PRO HG3 H 1 1.91 . . 2 . . . . . . . . 2059 1 108 . 1 1 18 18 PRO HD2 H 1 3.64 . . 2 . . . . . . . . 2059 1 109 . 1 1 18 18 PRO HD3 H 1 3.74 . . 2 . . . . . . . . 2059 1 110 . 1 1 19 19 ALA H H 1 8.41 . . 1 . . . . . . . . 2059 1 111 . 1 1 19 19 ALA HA H 1 4.03 . . 1 . . . . . . . . 2059 1 112 . 1 1 19 19 ALA HB1 H 1 1.36 . . 1 . . . . . . . . 2059 1 113 . 1 1 19 19 ALA HB2 H 1 1.36 . . 1 . . . . . . . . 2059 1 114 . 1 1 19 19 ALA HB3 H 1 1.36 . . 1 . . . . . . . . 2059 1 115 . 1 1 20 20 ASP H H 1 8.21 . . 1 . . . . . . . . 2059 1 116 . 1 1 20 20 ASP HA H 1 4.56 . . 1 . . . . . . . . 2059 1 117 . 1 1 20 20 ASP HB2 H 1 2.87 . . 2 . . . . . . . . 2059 1 118 . 1 1 20 20 ASP HB3 H 1 2.62 . . 2 . . . . . . . . 2059 1 119 . 1 1 21 21 ALA H H 1 7.03 . . 1 . . . . . . . . 2059 1 120 . 1 1 21 21 ALA HA H 1 4.33 . . 1 . . . . . . . . 2059 1 121 . 1 1 21 21 ALA HB1 H 1 1.09 . . 1 . . . . . . . . 2059 1 122 . 1 1 21 21 ALA HB2 H 1 1.09 . . 1 . . . . . . . . 2059 1 123 . 1 1 21 21 ALA HB3 H 1 1.09 . . 1 . . . . . . . . 2059 1 124 . 1 1 22 22 VAL H H 1 8.68 . . 1 . . . . . . . . 2059 1 125 . 1 1 22 22 VAL HA H 1 3.84 . . 1 . . . . . . . . 2059 1 126 . 1 1 22 22 VAL HB H 1 2.24 . . 1 . . . . . . . . 2059 1 127 . 1 1 22 22 VAL HG11 H 1 1.04 . . 2 . . . . . . . . 2059 1 128 . 1 1 22 22 VAL HG12 H 1 1.04 . . 2 . . . . . . . . 2059 1 129 . 1 1 22 22 VAL HG13 H 1 1.04 . . 2 . . . . . . . . 2059 1 130 . 1 1 22 22 VAL HG21 H 1 .78 . . 2 . . . . . . . . 2059 1 131 . 1 1 22 22 VAL HG22 H 1 .78 . . 2 . . . . . . . . 2059 1 132 . 1 1 22 22 VAL HG23 H 1 .78 . . 2 . . . . . . . . 2059 1 133 . 1 1 23 23 VAL H H 1 7.76 . . 1 . . . . . . . . 2059 1 134 . 1 1 23 23 VAL HA H 1 5.08 . . 1 . . . . . . . . 2059 1 135 . 1 1 23 23 VAL HB H 1 1.77 . . 1 . . . . . . . . 2059 1 136 . 1 1 23 23 VAL HG11 H 1 .73 . . 2 . . . . . . . . 2059 1 137 . 1 1 23 23 VAL HG12 H 1 .73 . . 2 . . . . . . . . 2059 1 138 . 1 1 23 23 VAL HG13 H 1 .73 . . 2 . . . . . . . . 2059 1 139 . 1 1 23 23 VAL HG21 H 1 .7 . . 2 . . . . . . . . 2059 1 140 . 1 1 23 23 VAL HG22 H 1 .7 . . 2 . . . . . . . . 2059 1 141 . 1 1 23 23 VAL HG23 H 1 .7 . . 2 . . . . . . . . 2059 1 142 . 1 1 24 24 VAL H H 1 9.32 . . 1 . . . . . . . . 2059 1 143 . 1 1 24 24 VAL HA H 1 4 . . 1 . . . . . . . . 2059 1 144 . 1 1 24 24 VAL HB H 1 1.4 . . 1 . . . . . . . . 2059 1 145 . 1 1 24 24 VAL HG11 H 1 1.1 . . 2 . . . . . . . . 2059 1 146 . 1 1 24 24 VAL HG12 H 1 1.1 . . 2 . . . . . . . . 2059 1 147 . 1 1 24 24 VAL HG13 H 1 1.1 . . 2 . . . . . . . . 2059 1 148 . 1 1 24 24 VAL HG21 H 1 .4 . . 2 . . . . . . . . 2059 1 149 . 1 1 24 24 VAL HG22 H 1 .4 . . 2 . . . . . . . . 2059 1 150 . 1 1 24 24 VAL HG23 H 1 .4 . . 2 . . . . . . . . 2059 1 151 . 1 1 25 25 GLY H H 1 8.74 . . 1 . . . . . . . . 2059 1 152 . 1 1 25 25 GLY HA2 H 1 3.64 . . 2 . . . . . . . . 2059 1 153 . 1 1 25 25 GLY HA3 H 1 4.75 . . 2 . . . . . . . . 2059 1 154 . 1 1 26 26 ILE H H 1 7.98 . . 1 . . . . . . . . 2059 1 155 . 1 1 26 26 ILE HA H 1 4.99 . . 1 . . . . . . . . 2059 1 156 . 1 1 26 26 ILE HB H 1 1.85 . . 1 . . . . . . . . 2059 1 157 . 1 1 26 26 ILE HG12 H 1 .77 . . 1 . . . . . . . . 2059 1 158 . 1 1 26 26 ILE HG13 H 1 .77 . . 1 . . . . . . . . 2059 1 159 . 1 1 26 26 ILE HG21 H 1 -.05 . . 1 . . . . . . . . 2059 1 160 . 1 1 26 26 ILE HG22 H 1 -.05 . . 1 . . . . . . . . 2059 1 161 . 1 1 26 26 ILE HG23 H 1 -.05 . . 1 . . . . . . . . 2059 1 162 . 1 1 26 26 ILE HD11 H 1 .92 . . 1 . . . . . . . . 2059 1 163 . 1 1 26 26 ILE HD12 H 1 .92 . . 1 . . . . . . . . 2059 1 164 . 1 1 26 26 ILE HD13 H 1 .92 . . 1 . . . . . . . . 2059 1 165 . 1 1 27 27 GLU H H 1 8.08 . . 1 . . . . . . . . 2059 1 166 . 1 1 27 27 GLU HA H 1 4.07 . . 1 . . . . . . . . 2059 1 167 . 1 1 27 27 GLU HB2 H 1 2.04 . . 1 . . . . . . . . 2059 1 168 . 1 1 27 27 GLU HB3 H 1 2.04 . . 1 . . . . . . . . 2059 1 169 . 1 1 28 28 LYS H H 1 9.06 . . 1 . . . . . . . . 2059 1 170 . 1 1 28 28 LYS HA H 1 3.86 . . 1 . . . . . . . . 2059 1 171 . 1 1 28 28 LYS HB2 H 1 1.9 . . 1 . . . . . . . . 2059 1 172 . 1 1 28 28 LYS HB3 H 1 1.9 . . 1 . . . . . . . . 2059 1 173 . 1 1 28 28 LYS HE2 H 1 3.03 . . 1 . . . . . . . . 2059 1 174 . 1 1 28 28 LYS HE3 H 1 3.03 . . 1 . . . . . . . . 2059 1 175 . 1 1 29 29 MET H H 1 9.1 . . 1 . . . . . . . . 2059 1 176 . 1 1 29 29 MET HA H 1 3.68 . . 1 . . . . . . . . 2059 1 177 . 1 1 29 29 MET HB2 H 1 2.35 . . 1 . . . . . . . . 2059 1 178 . 1 1 29 29 MET HB3 H 1 2.35 . . 1 . . . . . . . . 2059 1 179 . 1 1 30 30 LYS H H 1 7.2 . . 1 . . . . . . . . 2059 1 180 . 1 1 30 30 LYS HA H 1 4.43 . . 1 . . . . . . . . 2059 1 181 . 1 1 30 30 LYS HB2 H 1 1.72 . . 1 . . . . . . . . 2059 1 182 . 1 1 30 30 LYS HB3 H 1 1.72 . . 1 . . . . . . . . 2059 1 183 . 1 1 30 30 LYS HE2 H 1 3.02 . . 1 . . . . . . . . 2059 1 184 . 1 1 30 30 LYS HE3 H 1 3.02 . . 1 . . . . . . . . 2059 1 185 . 1 1 31 31 TYR H H 1 8 . . 1 . . . . . . . . 2059 1 186 . 1 1 31 31 TYR HA H 1 4.84 . . 1 . . . . . . . . 2059 1 187 . 1 1 31 31 TYR HB2 H 1 2.93 . . 2 . . . . . . . . 2059 1 188 . 1 1 31 31 TYR HB3 H 1 2.72 . . 2 . . . . . . . . 2059 1 189 . 1 1 31 31 TYR HD1 H 1 6.98 . . 1 . . . . . . . . 2059 1 190 . 1 1 31 31 TYR HD2 H 1 6.98 . . 1 . . . . . . . . 2059 1 191 . 1 1 31 31 TYR HE1 H 1 6.35 . . 1 . . . . . . . . 2059 1 192 . 1 1 31 31 TYR HE2 H 1 6.35 . . 1 . . . . . . . . 2059 1 193 . 1 1 32 32 LEU H H 1 9.4 . . 1 . . . . . . . . 2059 1 194 . 1 1 32 32 LEU HA H 1 4 . . 1 . . . . . . . . 2059 1 195 . 1 1 32 32 LEU HB2 H 1 1.59 . . 1 . . . . . . . . 2059 1 196 . 1 1 32 32 LEU HB3 H 1 1.59 . . 1 . . . . . . . . 2059 1 197 . 1 1 33 33 THR H H 1 6.42 . . 1 . . . . . . . . 2059 1 198 . 1 1 33 33 THR HA H 1 4.86 . . 1 . . . . . . . . 2059 1 199 . 1 1 33 33 THR HB H 1 4.13 . . 1 . . . . . . . . 2059 1 200 . 1 1 33 33 THR HG21 H 1 1.28 . . 1 . . . . . . . . 2059 1 201 . 1 1 33 33 THR HG22 H 1 1.28 . . 1 . . . . . . . . 2059 1 202 . 1 1 33 33 THR HG23 H 1 1.28 . . 1 . . . . . . . . 2059 1 203 . 1 1 34 34 PRO HA H 1 5.12 . . 1 . . . . . . . . 2059 1 204 . 1 1 34 34 PRO HB2 H 1 2.32 . . 2 . . . . . . . . 2059 1 205 . 1 1 34 34 PRO HB3 H 1 1.96 . . 2 . . . . . . . . 2059 1 206 . 1 1 34 34 PRO HG2 H 1 2.24 . . 2 . . . . . . . . 2059 1 207 . 1 1 34 34 PRO HG3 H 1 2.11 . . 2 . . . . . . . . 2059 1 208 . 1 1 34 34 PRO HD2 H 1 3.7 . . 2 . . . . . . . . 2059 1 209 . 1 1 34 34 PRO HD3 H 1 3.98 . . 2 . . . . . . . . 2059 1 210 . 1 1 35 35 GLU H H 1 8.65 . . 1 . . . . . . . . 2059 1 211 . 1 1 35 35 GLU HA H 1 5.06 . . 1 . . . . . . . . 2059 1 212 . 1 1 35 35 GLU HB2 H 1 2.5 . . 2 . . . . . . . . 2059 1 213 . 1 1 35 35 GLU HB3 H 1 2.24 . . 2 . . . . . . . . 2059 1 214 . 1 1 35 35 GLU HG2 H 1 2.73 . . 1 . . . . . . . . 2059 1 215 . 1 1 35 35 GLU HG3 H 1 2.73 . . 1 . . . . . . . . 2059 1 216 . 1 1 36 36 VAL H H 1 7.7 . . 1 . . . . . . . . 2059 1 217 . 1 1 36 36 VAL HA H 1 3.88 . . 1 . . . . . . . . 2059 1 218 . 1 1 36 36 VAL HB H 1 2.1 . . 1 . . . . . . . . 2059 1 219 . 1 1 36 36 VAL HG11 H 1 1.02 . . 1 . . . . . . . . 2059 1 220 . 1 1 36 36 VAL HG12 H 1 1.02 . . 1 . . . . . . . . 2059 1 221 . 1 1 36 36 VAL HG13 H 1 1.02 . . 1 . . . . . . . . 2059 1 222 . 1 1 36 36 VAL HG21 H 1 1.02 . . 1 . . . . . . . . 2059 1 223 . 1 1 36 36 VAL HG22 H 1 1.02 . . 1 . . . . . . . . 2059 1 224 . 1 1 36 36 VAL HG23 H 1 1.02 . . 1 . . . . . . . . 2059 1 225 . 1 1 37 37 THR H H 1 8.24 . . 1 . . . . . . . . 2059 1 226 . 1 1 37 37 THR HA H 1 5.62 . . 1 . . . . . . . . 2059 1 227 . 1 1 37 37 THR HB H 1 3.88 . . 1 . . . . . . . . 2059 1 228 . 1 1 37 37 THR HG21 H 1 1.06 . . 1 . . . . . . . . 2059 1 229 . 1 1 37 37 THR HG22 H 1 1.06 . . 1 . . . . . . . . 2059 1 230 . 1 1 37 37 THR HG23 H 1 1.06 . . 1 . . . . . . . . 2059 1 231 . 1 1 38 38 ILE H H 1 9.14 . . 1 . . . . . . . . 2059 1 232 . 1 1 38 38 ILE HA H 1 4.72 . . 1 . . . . . . . . 2059 1 233 . 1 1 38 38 ILE HB H 1 2.32 . . 1 . . . . . . . . 2059 1 234 . 1 1 38 38 ILE HG12 H 1 1.16 . . 2 . . . . . . . . 2059 1 235 . 1 1 38 38 ILE HG13 H 1 .58 . . 2 . . . . . . . . 2059 1 236 . 1 1 38 38 ILE HG21 H 1 .77 . . 1 . . . . . . . . 2059 1 237 . 1 1 38 38 ILE HG22 H 1 .77 . . 1 . . . . . . . . 2059 1 238 . 1 1 38 38 ILE HG23 H 1 .77 . . 1 . . . . . . . . 2059 1 239 . 1 1 38 38 ILE HD11 H 1 .66 . . 1 . . . . . . . . 2059 1 240 . 1 1 38 38 ILE HD12 H 1 .66 . . 1 . . . . . . . . 2059 1 241 . 1 1 38 38 ILE HD13 H 1 .66 . . 1 . . . . . . . . 2059 1 242 . 1 1 39 39 LYS H H 1 9.16 . . 1 . . . . . . . . 2059 1 243 . 1 1 39 39 LYS HA H 1 4.94 . . 1 . . . . . . . . 2059 1 244 . 1 1 39 39 LYS HB2 H 1 1.92 . . 1 . . . . . . . . 2059 1 245 . 1 1 39 39 LYS HB3 H 1 1.92 . . 1 . . . . . . . . 2059 1 246 . 1 1 39 39 LYS HD2 H 1 1.82 . . 2 . . . . . . . . 2059 1 247 . 1 1 39 39 LYS HD3 H 1 1.7 . . 2 . . . . . . . . 2059 1 248 . 1 1 39 39 LYS HE2 H 1 3 . . 1 . . . . . . . . 2059 1 249 . 1 1 39 39 LYS HE3 H 1 3 . . 1 . . . . . . . . 2059 1 250 . 1 1 40 40 ALA H H 1 8.39 . . 1 . . . . . . . . 2059 1 251 . 1 1 40 40 ALA HA H 1 3.68 . . 1 . . . . . . . . 2059 1 252 . 1 1 40 40 ALA HB1 H 1 1.18 . . 1 . . . . . . . . 2059 1 253 . 1 1 40 40 ALA HB2 H 1 1.18 . . 1 . . . . . . . . 2059 1 254 . 1 1 40 40 ALA HB3 H 1 1.18 . . 1 . . . . . . . . 2059 1 255 . 1 1 41 41 GLY H H 1 9.41 . . 1 . . . . . . . . 2059 1 256 . 1 1 41 41 GLY HA2 H 1 3.54 . . 2 . . . . . . . . 2059 1 257 . 1 1 41 41 GLY HA3 H 1 4.36 . . 2 . . . . . . . . 2059 1 258 . 1 1 42 42 GLU H H 1 8.08 . . 1 . . . . . . . . 2059 1 259 . 1 1 42 42 GLU HA H 1 4.52 . . 1 . . . . . . . . 2059 1 260 . 1 1 42 42 GLU HB2 H 1 2.6 . . 1 . . . . . . . . 2059 1 261 . 1 1 42 42 GLU HB3 H 1 2.6 . . 1 . . . . . . . . 2059 1 262 . 1 1 43 43 THR H H 1 8.15 . . 1 . . . . . . . . 2059 1 263 . 1 1 43 43 THR HA H 1 4.97 . . 1 . . . . . . . . 2059 1 264 . 1 1 43 43 THR HB H 1 3.78 . . 1 . . . . . . . . 2059 1 265 . 1 1 43 43 THR HG21 H 1 .65 . . 1 . . . . . . . . 2059 1 266 . 1 1 43 43 THR HG22 H 1 .65 . . 1 . . . . . . . . 2059 1 267 . 1 1 43 43 THR HG23 H 1 .65 . . 1 . . . . . . . . 2059 1 268 . 1 1 44 44 VAL H H 1 6.6 . . 1 . . . . . . . . 2059 1 269 . 1 1 44 44 VAL HA H 1 3.44 . . 1 . . . . . . . . 2059 1 270 . 1 1 44 44 VAL HB H 1 .71 . . 1 . . . . . . . . 2059 1 271 . 1 1 44 44 VAL HG11 H 1 .66 . . 2 . . . . . . . . 2059 1 272 . 1 1 44 44 VAL HG12 H 1 .66 . . 2 . . . . . . . . 2059 1 273 . 1 1 44 44 VAL HG13 H 1 .66 . . 2 . . . . . . . . 2059 1 274 . 1 1 44 44 VAL HG21 H 1 .72 . . 2 . . . . . . . . 2059 1 275 . 1 1 44 44 VAL HG22 H 1 .72 . . 2 . . . . . . . . 2059 1 276 . 1 1 44 44 VAL HG23 H 1 .72 . . 2 . . . . . . . . 2059 1 277 . 1 1 45 45 TYR H H 1 8.41 . . 1 . . . . . . . . 2059 1 278 . 1 1 45 45 TYR HA H 1 5.26 . . 1 . . . . . . . . 2059 1 279 . 1 1 45 45 TYR HB2 H 1 2.88 . . 2 . . . . . . . . 2059 1 280 . 1 1 45 45 TYR HB3 H 1 2.37 . . 2 . . . . . . . . 2059 1 281 . 1 1 45 45 TYR HD1 H 1 6.9 . . 1 . . . . . . . . 2059 1 282 . 1 1 45 45 TYR HD2 H 1 6.9 . . 1 . . . . . . . . 2059 1 283 . 1 1 45 45 TYR HE1 H 1 6.6 . . 1 . . . . . . . . 2059 1 284 . 1 1 45 45 TYR HE2 H 1 6.6 . . 1 . . . . . . . . 2059 1 285 . 1 1 46 46 TRP H H 1 9.69 . . 1 . . . . . . . . 2059 1 286 . 1 1 46 46 TRP HA H 1 5.62 . . 1 . . . . . . . . 2059 1 287 . 1 1 46 46 TRP HB2 H 1 3.23 . . 2 . . . . . . . . 2059 1 288 . 1 1 46 46 TRP HB3 H 1 2.89 . . 2 . . . . . . . . 2059 1 289 . 1 1 46 46 TRP HD1 H 1 7.13 . . 1 . . . . . . . . 2059 1 290 . 1 1 46 46 TRP HE3 H 1 6.17 . . 1 . . . . . . . . 2059 1 291 . 1 1 46 46 TRP HZ2 H 1 7.87 . . 1 . . . . . . . . 2059 1 292 . 1 1 46 46 TRP HZ3 H 1 6.79 . . 1 . . . . . . . . 2059 1 293 . 1 1 46 46 TRP HH2 H 1 6.85 . . 1 . . . . . . . . 2059 1 294 . 1 1 47 47 VAL H H 1 8.2 . . 1 . . . . . . . . 2059 1 295 . 1 1 47 47 VAL HA H 1 4.84 . . 1 . . . . . . . . 2059 1 296 . 1 1 47 47 VAL HB H 1 1.85 . . 1 . . . . . . . . 2059 1 297 . 1 1 47 47 VAL HG11 H 1 .91 . . 2 . . . . . . . . 2059 1 298 . 1 1 47 47 VAL HG12 H 1 .91 . . 2 . . . . . . . . 2059 1 299 . 1 1 47 47 VAL HG13 H 1 .91 . . 2 . . . . . . . . 2059 1 300 . 1 1 47 47 VAL HG21 H 1 .82 . . 2 . . . . . . . . 2059 1 301 . 1 1 47 47 VAL HG22 H 1 .82 . . 2 . . . . . . . . 2059 1 302 . 1 1 47 47 VAL HG23 H 1 .82 . . 2 . . . . . . . . 2059 1 303 . 1 1 48 48 ASN H H 1 8.78 . . 1 . . . . . . . . 2059 1 304 . 1 1 48 48 ASN HA H 1 5.08 . . 1 . . . . . . . . 2059 1 305 . 1 1 48 48 ASN HB2 H 1 3.65 . . 2 . . . . . . . . 2059 1 306 . 1 1 48 48 ASN HB3 H 1 2.61 . . 2 . . . . . . . . 2059 1 307 . 1 1 48 48 ASN HD21 H 1 7.56 . . 2 . . . . . . . . 2059 1 308 . 1 1 48 48 ASN HD22 H 1 6.34 . . 2 . . . . . . . . 2059 1 309 . 1 1 49 49 GLY H H 1 9.38 . . 1 . . . . . . . . 2059 1 310 . 1 1 49 49 GLY HA2 H 1 3.89 . . 2 . . . . . . . . 2059 1 311 . 1 1 49 49 GLY HA3 H 1 4.63 . . 2 . . . . . . . . 2059 1 312 . 1 1 50 50 GLU H H 1 7.75 . . 1 . . . . . . . . 2059 1 313 . 1 1 50 50 GLU HA H 1 5.12 . . 1 . . . . . . . . 2059 1 314 . 1 1 50 50 GLU HB2 H 1 1.92 . . 1 . . . . . . . . 2059 1 315 . 1 1 50 50 GLU HB3 H 1 1.92 . . 1 . . . . . . . . 2059 1 316 . 1 1 51 51 VAL H H 1 7.77 . . 1 . . . . . . . . 2059 1 317 . 1 1 51 51 VAL HA H 1 4.59 . . 1 . . . . . . . . 2059 1 318 . 1 1 51 51 VAL HB H 1 1.85 . . 1 . . . . . . . . 2059 1 319 . 1 1 52 52 MET H H 1 8.79 . . 1 . . . . . . . . 2059 1 320 . 1 1 52 52 MET HA H 1 4.52 . . 1 . . . . . . . . 2059 1 321 . 1 1 52 52 MET HB2 H 1 1.98 . . 1 . . . . . . . . 2059 1 322 . 1 1 53 53 PRO HA H 1 4.44 . . 1 . . . . . . . . 2059 1 323 . 1 1 53 53 PRO HB2 H 1 2.32 . . 1 . . . . . . . . 2059 1 324 . 1 1 53 53 PRO HB3 H 1 2.32 . . 1 . . . . . . . . 2059 1 325 . 1 1 53 53 PRO HG2 H 1 1.72 . . 1 . . . . . . . . 2059 1 326 . 1 1 53 53 PRO HG3 H 1 1.72 . . 1 . . . . . . . . 2059 1 327 . 1 1 53 53 PRO HD2 H 1 3.56 . . 2 . . . . . . . . 2059 1 328 . 1 1 53 53 PRO HD3 H 1 3.94 . . 2 . . . . . . . . 2059 1 329 . 1 1 54 54 HIS H H 1 7.64 . . 1 . . . . . . . . 2059 1 330 . 1 1 54 54 HIS HA H 1 5.36 . . 1 . . . . . . . . 2059 1 331 . 1 1 54 54 HIS HB2 H 1 3.17 . . 2 . . . . . . . . 2059 1 332 . 1 1 54 54 HIS HB3 H 1 2.44 . . 2 . . . . . . . . 2059 1 333 . 1 1 54 54 HIS HD2 H 1 7.41 . . 1 . . . . . . . . 2059 1 334 . 1 1 54 54 HIS HE1 H 1 7.5 . . 1 . . . . . . . . 2059 1 335 . 1 1 55 55 ASN H H 1 6.7 . . 1 . . . . . . . . 2059 1 336 . 1 1 55 55 ASN HA H 1 4.95 . . 1 . . . . . . . . 2059 1 337 . 1 1 55 55 ASN HB2 H 1 2.52 . . 2 . . . . . . . . 2059 1 338 . 1 1 55 55 ASN HB3 H 1 2.32 . . 2 . . . . . . . . 2059 1 339 . 1 1 56 56 VAL H H 1 8.64 . . 1 . . . . . . . . 2059 1 340 . 1 1 56 56 VAL HA H 1 4.17 . . 1 . . . . . . . . 2059 1 341 . 1 1 56 56 VAL HB H 1 1.68 . . 1 . . . . . . . . 2059 1 342 . 1 1 56 56 VAL HG11 H 1 .72 . . 2 . . . . . . . . 2059 1 343 . 1 1 56 56 VAL HG12 H 1 .72 . . 2 . . . . . . . . 2059 1 344 . 1 1 56 56 VAL HG13 H 1 .72 . . 2 . . . . . . . . 2059 1 345 . 1 1 56 56 VAL HG21 H 1 .32 . . 2 . . . . . . . . 2059 1 346 . 1 1 56 56 VAL HG22 H 1 .32 . . 2 . . . . . . . . 2059 1 347 . 1 1 56 56 VAL HG23 H 1 .32 . . 2 . . . . . . . . 2059 1 348 . 1 1 57 57 ALA H H 1 8.41 . . 1 . . . . . . . . 2059 1 349 . 1 1 57 57 ALA HA H 1 4.56 . . 1 . . . . . . . . 2059 1 350 . 1 1 57 57 ALA HB1 H 1 .54 . . 1 . . . . . . . . 2059 1 351 . 1 1 57 57 ALA HB2 H 1 .54 . . 1 . . . . . . . . 2059 1 352 . 1 1 57 57 ALA HB3 H 1 .54 . . 1 . . . . . . . . 2059 1 353 . 1 1 58 58 PHE H H 1 8.84 . . 1 . . . . . . . . 2059 1 354 . 1 1 58 58 PHE HA H 1 5.41 . . 1 . . . . . . . . 2059 1 355 . 1 1 58 58 PHE HB2 H 1 3.36 . . 2 . . . . . . . . 2059 1 356 . 1 1 58 58 PHE HB3 H 1 2.97 . . 2 . . . . . . . . 2059 1 357 . 1 1 58 58 PHE HD1 H 1 7.5 . . 1 . . . . . . . . 2059 1 358 . 1 1 58 58 PHE HD2 H 1 7.5 . . 1 . . . . . . . . 2059 1 359 . 1 1 58 58 PHE HE1 H 1 6.87 . . 1 . . . . . . . . 2059 1 360 . 1 1 58 58 PHE HE2 H 1 6.87 . . 1 . . . . . . . . 2059 1 361 . 1 1 58 58 PHE HZ H 1 6.83 . . 1 . . . . . . . . 2059 1 362 . 1 1 59 59 LYS H H 1 9.56 . . 1 . . . . . . . . 2059 1 363 . 1 1 59 59 LYS HA H 1 4.61 . . 1 . . . . . . . . 2059 1 364 . 1 1 59 59 LYS HB2 H 1 2.05 . . 1 . . . . . . . . 2059 1 365 . 1 1 59 59 LYS HB3 H 1 2.05 . . 1 . . . . . . . . 2059 1 366 . 1 1 59 59 LYS HD2 H 1 1.72 . . 1 . . . . . . . . 2059 1 367 . 1 1 59 59 LYS HD3 H 1 1.72 . . 1 . . . . . . . . 2059 1 368 . 1 1 59 59 LYS HE2 H 1 2.79 . . 1 . . . . . . . . 2059 1 369 . 1 1 59 59 LYS HE3 H 1 2.79 . . 1 . . . . . . . . 2059 1 370 . 1 1 60 60 LYS H H 1 8.82 . . 1 . . . . . . . . 2059 1 371 . 1 1 60 60 LYS HA H 1 3.67 . . 1 . . . . . . . . 2059 1 372 . 1 1 60 60 LYS HB2 H 1 2.08 . . 2 . . . . . . . . 2059 1 373 . 1 1 60 60 LYS HB3 H 1 1.9 . . 2 . . . . . . . . 2059 1 374 . 1 1 60 60 LYS HG2 H 1 1.67 . . 2 . . . . . . . . 2059 1 375 . 1 1 60 60 LYS HG3 H 1 1.54 . . 2 . . . . . . . . 2059 1 376 . 1 1 60 60 LYS HD2 H 1 1.82 . . 1 . . . . . . . . 2059 1 377 . 1 1 60 60 LYS HD3 H 1 1.82 . . 1 . . . . . . . . 2059 1 378 . 1 1 60 60 LYS HE2 H 1 3.14 . . 1 . . . . . . . . 2059 1 379 . 1 1 60 60 LYS HE3 H 1 3.14 . . 1 . . . . . . . . 2059 1 380 . 1 1 61 61 GLY H H 1 7.3 . . 1 . . . . . . . . 2059 1 381 . 1 1 61 61 GLY HA2 H 1 3.9 . . 2 . . . . . . . . 2059 1 382 . 1 1 61 61 GLY HA3 H 1 4.3 . . 2 . . . . . . . . 2059 1 383 . 1 1 62 62 ILE H H 1 7.91 . . 1 . . . . . . . . 2059 1 384 . 1 1 62 62 ILE HA H 1 4.12 . . 1 . . . . . . . . 2059 1 385 . 1 1 62 62 ILE HB H 1 1.61 . . 1 . . . . . . . . 2059 1 386 . 1 1 62 62 ILE HG12 H 1 1.85 . . 2 . . . . . . . . 2059 1 387 . 1 1 62 62 ILE HG13 H 1 1.54 . . 2 . . . . . . . . 2059 1 388 . 1 1 62 62 ILE HG21 H 1 .86 . . 1 . . . . . . . . 2059 1 389 . 1 1 62 62 ILE HG22 H 1 .86 . . 1 . . . . . . . . 2059 1 390 . 1 1 62 62 ILE HG23 H 1 .86 . . 1 . . . . . . . . 2059 1 391 . 1 1 62 62 ILE HD11 H 1 1.14 . . 1 . . . . . . . . 2059 1 392 . 1 1 62 62 ILE HD12 H 1 1.14 . . 1 . . . . . . . . 2059 1 393 . 1 1 62 62 ILE HD13 H 1 1.14 . . 1 . . . . . . . . 2059 1 394 . 1 1 63 63 VAL H H 1 8.8 . . 1 . . . . . . . . 2059 1 395 . 1 1 63 63 VAL HA H 1 4.34 . . 1 . . . . . . . . 2059 1 396 . 1 1 63 63 VAL HB H 1 1.96 . . 1 . . . . . . . . 2059 1 397 . 1 1 63 63 VAL HG11 H 1 .44 . . 2 . . . . . . . . 2059 1 398 . 1 1 63 63 VAL HG12 H 1 .44 . . 2 . . . . . . . . 2059 1 399 . 1 1 63 63 VAL HG13 H 1 .44 . . 2 . . . . . . . . 2059 1 400 . 1 1 63 63 VAL HG21 H 1 .14 . . 2 . . . . . . . . 2059 1 401 . 1 1 63 63 VAL HG22 H 1 .14 . . 2 . . . . . . . . 2059 1 402 . 1 1 63 63 VAL HG23 H 1 .14 . . 2 . . . . . . . . 2059 1 403 . 1 1 64 64 GLY H H 1 7.52 . . 1 . . . . . . . . 2059 1 404 . 1 1 64 64 GLY HA2 H 1 4.06 . . 2 . . . . . . . . 2059 1 405 . 1 1 64 64 GLY HA3 H 1 4.25 . . 2 . . . . . . . . 2059 1 406 . 1 1 65 65 GLU H H 1 8.6 . . 1 . . . . . . . . 2059 1 407 . 1 1 65 65 GLU HA H 1 4.08 . . 1 . . . . . . . . 2059 1 408 . 1 1 65 65 GLU HB2 H 1 2.11 . . 1 . . . . . . . . 2059 1 409 . 1 1 65 65 GLU HB3 H 1 2.11 . . 1 . . . . . . . . 2059 1 410 . 1 1 66 66 ASP H H 1 8.14 . . 1 . . . . . . . . 2059 1 411 . 1 1 66 66 ASP HA H 1 5.02 . . 1 . . . . . . . . 2059 1 412 . 1 1 66 66 ASP HB2 H 1 2.92 . . 2 . . . . . . . . 2059 1 413 . 1 1 66 66 ASP HB3 H 1 2.59 . . 2 . . . . . . . . 2059 1 414 . 1 1 67 67 ALA H H 1 8.89 . . 1 . . . . . . . . 2059 1 415 . 1 1 67 67 ALA HA H 1 4.01 . . 1 . . . . . . . . 2059 1 416 . 1 1 67 67 ALA HB1 H 1 1.58 . . 1 . . . . . . . . 2059 1 417 . 1 1 67 67 ALA HB2 H 1 1.58 . . 1 . . . . . . . . 2059 1 418 . 1 1 67 67 ALA HB3 H 1 1.58 . . 1 . . . . . . . . 2059 1 419 . 1 1 68 68 PHE H H 1 8.54 . . 1 . . . . . . . . 2059 1 420 . 1 1 68 68 PHE HA H 1 4.74 . . 1 . . . . . . . . 2059 1 421 . 1 1 68 68 PHE HB2 H 1 2.95 . . 2 . . . . . . . . 2059 1 422 . 1 1 68 68 PHE HB3 H 1 2.91 . . 2 . . . . . . . . 2059 1 423 . 1 1 68 68 PHE HD1 H 1 7.15 . . 1 . . . . . . . . 2059 1 424 . 1 1 68 68 PHE HD2 H 1 7.15 . . 1 . . . . . . . . 2059 1 425 . 1 1 69 69 ARG H H 1 8 . . 1 . . . . . . . . 2059 1 426 . 1 1 69 69 ARG HA H 1 4.27 . . 1 . . . . . . . . 2059 1 427 . 1 1 69 69 ARG HB2 H 1 1.48 . . 1 . . . . . . . . 2059 1 428 . 1 1 69 69 ARG HB3 H 1 1.48 . . 1 . . . . . . . . 2059 1 429 . 1 1 69 69 ARG HG2 H 1 1.38 . . 2 . . . . . . . . 2059 1 430 . 1 1 69 69 ARG HG3 H 1 1.26 . . 2 . . . . . . . . 2059 1 431 . 1 1 69 69 ARG HD2 H 1 3.03 . . 1 . . . . . . . . 2059 1 432 . 1 1 69 69 ARG HD3 H 1 3.03 . . 1 . . . . . . . . 2059 1 433 . 1 1 70 70 GLY H H 1 8.52 . . 1 . . . . . . . . 2059 1 434 . 1 1 70 70 GLY HA2 H 1 3.68 . . 2 . . . . . . . . 2059 1 435 . 1 1 70 70 GLY HA3 H 1 3.91 . . 2 . . . . . . . . 2059 1 436 . 1 1 71 71 GLU H H 1 6.42 . . 1 . . . . . . . . 2059 1 437 . 1 1 71 71 GLU HA H 1 4.01 . . 1 . . . . . . . . 2059 1 438 . 1 1 71 71 GLU HB2 H 1 1.85 . . 1 . . . . . . . . 2059 1 439 . 1 1 71 71 GLU HB3 H 1 1.85 . . 1 . . . . . . . . 2059 1 440 . 1 1 72 72 MET H H 1 8.3 . . 1 . . . . . . . . 2059 1 441 . 1 1 72 72 MET HA H 1 4.13 . . 1 . . . . . . . . 2059 1 442 . 1 1 72 72 MET HB2 H 1 1.98 . . 1 . . . . . . . . 2059 1 443 . 1 1 73 73 MET H H 1 9.04 . . 1 . . . . . . . . 2059 1 444 . 1 1 73 73 MET HA H 1 4.76 . . 1 . . . . . . . . 2059 1 445 . 1 1 73 73 MET HB2 H 1 2.35 . . 1 . . . . . . . . 2059 1 446 . 1 1 73 73 MET HB3 H 1 2.35 . . 1 . . . . . . . . 2059 1 447 . 1 1 74 74 THR H H 1 8.65 . . 1 . . . . . . . . 2059 1 448 . 1 1 74 74 THR HA H 1 4.44 . . 1 . . . . . . . . 2059 1 449 . 1 1 74 74 THR HB H 1 4.5 . . 1 . . . . . . . . 2059 1 450 . 1 1 74 74 THR HG21 H 1 1.15 . . 1 . . . . . . . . 2059 1 451 . 1 1 74 74 THR HG22 H 1 1.15 . . 1 . . . . . . . . 2059 1 452 . 1 1 74 74 THR HG23 H 1 1.15 . . 1 . . . . . . . . 2059 1 453 . 1 1 75 75 LYS H H 1 7.87 . . 1 . . . . . . . . 2059 1 454 . 1 1 75 75 LYS HA H 1 3.72 . . 1 . . . . . . . . 2059 1 455 . 1 1 75 75 LYS HB2 H 1 1.63 . . 1 . . . . . . . . 2059 1 456 . 1 1 75 75 LYS HB3 H 1 1.63 . . 1 . . . . . . . . 2059 1 457 . 1 1 75 75 LYS HD2 H 1 1.77 . . 2 . . . . . . . . 2059 1 458 . 1 1 75 75 LYS HD3 H 1 1.74 . . 2 . . . . . . . . 2059 1 459 . 1 1 75 75 LYS HE2 H 1 3.07 . . 1 . . . . . . . . 2059 1 460 . 1 1 75 75 LYS HE3 H 1 3.07 . . 1 . . . . . . . . 2059 1 461 . 1 1 76 76 ASP H H 1 9.2 . . 1 . . . . . . . . 2059 1 462 . 1 1 76 76 ASP HA H 1 4.25 . . 1 . . . . . . . . 2059 1 463 . 1 1 76 76 ASP HB2 H 1 3.06 . . 1 . . . . . . . . 2059 1 464 . 1 1 76 76 ASP HB3 H 1 3.06 . . 1 . . . . . . . . 2059 1 465 . 1 1 77 77 GLN H H 1 7.96 . . 1 . . . . . . . . 2059 1 466 . 1 1 77 77 GLN HA H 1 5.23 . . 1 . . . . . . . . 2059 1 467 . 1 1 77 77 GLN HB2 H 1 2.47 . . 1 . . . . . . . . 2059 1 468 . 1 1 77 77 GLN HB3 H 1 2.47 . . 1 . . . . . . . . 2059 1 469 . 1 1 77 77 GLN HE21 H 1 7.43 . . 2 . . . . . . . . 2059 1 470 . 1 1 77 77 GLN HE22 H 1 6.52 . . 2 . . . . . . . . 2059 1 471 . 1 1 78 78 ALA H H 1 9.29 . . 1 . . . . . . . . 2059 1 472 . 1 1 78 78 ALA HA H 1 6.12 . . 1 . . . . . . . . 2059 1 473 . 1 1 78 78 ALA HB1 H 1 1.27 . . 1 . . . . . . . . 2059 1 474 . 1 1 78 78 ALA HB2 H 1 1.27 . . 1 . . . . . . . . 2059 1 475 . 1 1 78 78 ALA HB3 H 1 1.27 . . 1 . . . . . . . . 2059 1 476 . 1 1 79 79 TYR H H 1 9.21 . . 1 . . . . . . . . 2059 1 477 . 1 1 79 79 TYR HA H 1 4.93 . . 1 . . . . . . . . 2059 1 478 . 1 1 79 79 TYR HB2 H 1 3.15 . . 2 . . . . . . . . 2059 1 479 . 1 1 79 79 TYR HB3 H 1 2.96 . . 2 . . . . . . . . 2059 1 480 . 1 1 79 79 TYR HD1 H 1 6.85 . . 1 . . . . . . . . 2059 1 481 . 1 1 79 79 TYR HD2 H 1 6.85 . . 1 . . . . . . . . 2059 1 482 . 1 1 80 80 ALA H H 1 7.71 . . 1 . . . . . . . . 2059 1 483 . 1 1 80 80 ALA HA H 1 5.56 . . 1 . . . . . . . . 2059 1 484 . 1 1 80 80 ALA HB1 H 1 .42 . . 1 . . . . . . . . 2059 1 485 . 1 1 80 80 ALA HB2 H 1 .42 . . 1 . . . . . . . . 2059 1 486 . 1 1 80 80 ALA HB3 H 1 .42 . . 1 . . . . . . . . 2059 1 487 . 1 1 81 81 ILE H H 1 8.55 . . 1 . . . . . . . . 2059 1 488 . 1 1 81 81 ILE HA H 1 4.04 . . 1 . . . . . . . . 2059 1 489 . 1 1 81 81 ILE HB H 1 1.7 . . 1 . . . . . . . . 2059 1 490 . 1 1 81 81 ILE HG12 H 1 1.65 . . 2 . . . . . . . . 2059 1 491 . 1 1 81 81 ILE HG13 H 1 .82 . . 2 . . . . . . . . 2059 1 492 . 1 1 81 81 ILE HG21 H 1 -.18 . . 1 . . . . . . . . 2059 1 493 . 1 1 81 81 ILE HG22 H 1 -.18 . . 1 . . . . . . . . 2059 1 494 . 1 1 81 81 ILE HG23 H 1 -.18 . . 1 . . . . . . . . 2059 1 495 . 1 1 81 81 ILE HD11 H 1 .7 . . 1 . . . . . . . . 2059 1 496 . 1 1 81 81 ILE HD12 H 1 .7 . . 1 . . . . . . . . 2059 1 497 . 1 1 81 81 ILE HD13 H 1 .7 . . 1 . . . . . . . . 2059 1 498 . 1 1 82 82 THR H H 1 8.56 . . 1 . . . . . . . . 2059 1 499 . 1 1 82 82 THR HA H 1 4.72 . . 1 . . . . . . . . 2059 1 500 . 1 1 82 82 THR HB H 1 3.75 . . 1 . . . . . . . . 2059 1 501 . 1 1 82 82 THR HG21 H 1 .87 . . 1 . . . . . . . . 2059 1 502 . 1 1 82 82 THR HG22 H 1 .87 . . 1 . . . . . . . . 2059 1 503 . 1 1 82 82 THR HG23 H 1 .87 . . 1 . . . . . . . . 2059 1 504 . 1 1 83 83 PHE H H 1 8.08 . . 1 . . . . . . . . 2059 1 505 . 1 1 83 83 PHE HA H 1 4.29 . . 1 . . . . . . . . 2059 1 506 . 1 1 83 83 PHE HB2 H 1 2.88 . . 2 . . . . . . . . 2059 1 507 . 1 1 83 83 PHE HB3 H 1 2.72 . . 2 . . . . . . . . 2059 1 508 . 1 1 83 83 PHE HD1 H 1 6.56 . . 3 . . . . . . . . 2059 1 509 . 1 1 83 83 PHE HD2 H 1 7.59 . . 3 . . . . . . . . 2059 1 510 . 1 1 83 83 PHE HE1 H 1 6.84 . . 3 . . . . . . . . 2059 1 511 . 1 1 83 83 PHE HE2 H 1 7.24 . . 3 . . . . . . . . 2059 1 512 . 1 1 83 83 PHE HZ H 1 -7.14 . . 1 . . . . . . . . 2059 1 513 . 1 1 84 84 ASN H H 1 8.18 . . 1 . . . . . . . . 2059 1 514 . 1 1 84 84 ASN HA H 1 4.49 . . 1 . . . . . . . . 2059 1 515 . 1 1 84 84 ASN HB2 H 1 2.8 . . 2 . . . . . . . . 2059 1 516 . 1 1 84 84 ASN HB3 H 1 2.51 . . 2 . . . . . . . . 2059 1 517 . 1 1 84 84 ASN HD21 H 1 7.31 . . 2 . . . . . . . . 2059 1 518 . 1 1 84 84 ASN HD22 H 1 6.7 . . 2 . . . . . . . . 2059 1 519 . 1 1 85 85 GLU H H 1 7.78 . . 1 . . . . . . . . 2059 1 520 . 1 1 85 85 GLU HA H 1 4.74 . . 1 . . . . . . . . 2059 1 521 . 1 1 85 85 GLU HB2 H 1 2.08 . . 2 . . . . . . . . 2059 1 522 . 1 1 85 85 GLU HB3 H 1 1.82 . . 2 . . . . . . . . 2059 1 523 . 1 1 86 86 ALA H H 1 8.88 . . 1 . . . . . . . . 2059 1 524 . 1 1 86 86 ALA HA H 1 4.06 . . 1 . . . . . . . . 2059 1 525 . 1 1 86 86 ALA HB1 H 1 1.43 . . 1 . . . . . . . . 2059 1 526 . 1 1 86 86 ALA HB2 H 1 1.43 . . 1 . . . . . . . . 2059 1 527 . 1 1 86 86 ALA HB3 H 1 1.43 . . 1 . . . . . . . . 2059 1 528 . 1 1 87 87 GLY H H 1 9.06 . . 1 . . . . . . . . 2059 1 529 . 1 1 87 87 GLY HA2 H 1 3.77 . . 2 . . . . . . . . 2059 1 530 . 1 1 87 87 GLY HA3 H 1 4.13 . . 2 . . . . . . . . 2059 1 531 . 1 1 88 88 SER H H 1 7.83 . . 1 . . . . . . . . 2059 1 532 . 1 1 88 88 SER HA H 1 5.08 . . 1 . . . . . . . . 2059 1 533 . 1 1 88 88 SER HB2 H 1 3.65 . . 2 . . . . . . . . 2059 1 534 . 1 1 88 88 SER HB3 H 1 3.61 . . 2 . . . . . . . . 2059 1 535 . 1 1 89 89 TYR H H 1 9.38 . . 1 . . . . . . . . 2059 1 536 . 1 1 89 89 TYR HA H 1 4.71 . . 1 . . . . . . . . 2059 1 537 . 1 1 89 89 TYR HB2 H 1 3.24 . . 2 . . . . . . . . 2059 1 538 . 1 1 89 89 TYR HB3 H 1 2.94 . . 2 . . . . . . . . 2059 1 539 . 1 1 89 89 TYR HD1 H 1 6.96 . . 1 . . . . . . . . 2059 1 540 . 1 1 89 89 TYR HD2 H 1 6.96 . . 1 . . . . . . . . 2059 1 541 . 1 1 89 89 TYR HE1 H 1 6.7 . . 1 . . . . . . . . 2059 1 542 . 1 1 89 89 TYR HE2 H 1 6.7 . . 1 . . . . . . . . 2059 1 543 . 1 1 90 90 ASP H H 1 8.29 . . 1 . . . . . . . . 2059 1 544 . 1 1 90 90 ASP HA H 1 5.25 . . 1 . . . . . . . . 2059 1 545 . 1 1 90 90 ASP HB2 H 1 2.93 . . 2 . . . . . . . . 2059 1 546 . 1 1 90 90 ASP HB3 H 1 2.71 . . 2 . . . . . . . . 2059 1 547 . 1 1 91 91 TYR H H 1 8.69 . . 1 . . . . . . . . 2059 1 548 . 1 1 91 91 TYR HA H 1 5.51 . . 1 . . . . . . . . 2059 1 549 . 1 1 91 91 TYR HB2 H 1 2.37 . . 2 . . . . . . . . 2059 1 550 . 1 1 91 91 TYR HB3 H 1 2.13 . . 2 . . . . . . . . 2059 1 551 . 1 1 92 92 PHE H H 1 9.01 . . 1 . . . . . . . . 2059 1 552 . 1 1 92 92 PHE HA H 1 5.66 . . 1 . . . . . . . . 2059 1 553 . 1 1 92 92 PHE HB2 H 1 3.17 . . 2 . . . . . . . . 2059 1 554 . 1 1 92 92 PHE HB3 H 1 3.05 . . 2 . . . . . . . . 2059 1 555 . 1 1 93 93 CYS H H 1 6.9 . . 1 . . . . . . . . 2059 1 556 . 1 1 93 93 CYS HA H 1 4.53 . . 1 . . . . . . . . 2059 1 557 . 1 1 93 93 CYS HB2 H 1 3.28 . . 2 . . . . . . . . 2059 1 558 . 1 1 93 93 CYS HB3 H 1 3.12 . . 2 . . . . . . . . 2059 1 559 . 1 1 94 94 THR H H 1 9.81 . . 1 . . . . . . . . 2059 1 560 . 1 1 94 94 THR HA H 1 3.86 . . 1 . . . . . . . . 2059 1 561 . 1 1 94 94 THR HB H 1 3.93 . . 1 . . . . . . . . 2059 1 562 . 1 1 94 94 THR HG21 H 1 1.05 . . 1 . . . . . . . . 2059 1 563 . 1 1 94 94 THR HG22 H 1 1.05 . . 1 . . . . . . . . 2059 1 564 . 1 1 94 94 THR HG23 H 1 1.05 . . 1 . . . . . . . . 2059 1 565 . 1 1 95 95 PRO HA H 1 4.13 . . 1 . . . . . . . . 2059 1 566 . 1 1 95 95 PRO HB2 H 1 1.82 . . 1 . . . . . . . . 2059 1 567 . 1 1 95 95 PRO HB3 H 1 1.82 . . 1 . . . . . . . . 2059 1 568 . 1 1 95 95 PRO HD2 H 1 4.63 . . 2 . . . . . . . . 2059 1 569 . 1 1 95 95 PRO HD3 H 1 3.67 . . 2 . . . . . . . . 2059 1 570 . 1 1 96 96 HIS H H 1 7.37 . . 1 . . . . . . . . 2059 1 571 . 1 1 96 96 HIS HA H 1 4.95 . . 1 . . . . . . . . 2059 1 572 . 1 1 96 96 HIS HB2 H 1 3.73 . . 2 . . . . . . . . 2059 1 573 . 1 1 96 96 HIS HB3 H 1 2.19 . . 2 . . . . . . . . 2059 1 574 . 1 1 96 96 HIS HD2 H 1 7.42 . . 1 . . . . . . . . 2059 1 575 . 1 1 96 96 HIS HE1 H 1 7.98 . . 1 . . . . . . . . 2059 1 576 . 1 1 97 97 PRO HA H 1 4.81 . . 1 . . . . . . . . 2059 1 577 . 1 1 97 97 PRO HB2 H 1 2.61 . . 1 . . . . . . . . 2059 1 578 . 1 1 97 97 PRO HB3 H 1 2.61 . . 1 . . . . . . . . 2059 1 579 . 1 1 97 97 PRO HG2 H 1 1.88 . . 1 . . . . . . . . 2059 1 580 . 1 1 97 97 PRO HG3 H 1 1.88 . . 1 . . . . . . . . 2059 1 581 . 1 1 97 97 PRO HD2 H 1 3.62 . . 2 . . . . . . . . 2059 1 582 . 1 1 97 97 PRO HD3 H 1 3.49 . . 2 . . . . . . . . 2059 1 583 . 1 1 98 98 PHE H H 1 6.61 . . 1 . . . . . . . . 2059 1 584 . 1 1 98 98 PHE HA H 1 4.61 . . 1 . . . . . . . . 2059 1 585 . 1 1 98 98 PHE HB2 H 1 3.41 . . 2 . . . . . . . . 2059 1 586 . 1 1 98 98 PHE HB3 H 1 3.06 . . 2 . . . . . . . . 2059 1 587 . 1 1 98 98 PHE HD1 H 1 7.32 . . 1 . . . . . . . . 2059 1 588 . 1 1 98 98 PHE HD2 H 1 7.32 . . 1 . . . . . . . . 2059 1 589 . 1 1 98 98 PHE HE1 H 1 7.63 . . 1 . . . . . . . . 2059 1 590 . 1 1 98 98 PHE HE2 H 1 7.63 . . 1 . . . . . . . . 2059 1 591 . 1 1 98 98 PHE HZ H 1 7.42 . . 1 . . . . . . . . 2059 1 592 . 1 1 99 99 MET H H 1 7.34 . . 1 . . . . . . . . 2059 1 593 . 1 1 99 99 MET HA H 1 4.46 . . 1 . . . . . . . . 2059 1 594 . 1 1 99 99 MET HB2 H 1 1.88 . . 2 . . . . . . . . 2059 1 595 . 1 1 99 99 MET HB3 H 1 1.73 . . 2 . . . . . . . . 2059 1 596 . 1 1 99 99 MET HE1 H 1 .63 . . 1 . . . . . . . . 2059 1 597 . 1 1 99 99 MET HE2 H 1 .63 . . 1 . . . . . . . . 2059 1 598 . 1 1 99 99 MET HE3 H 1 .63 . . 1 . . . . . . . . 2059 1 599 . 1 1 100 100 ARG H H 1 7.75 . . 1 . . . . . . . . 2059 1 600 . 1 1 100 100 ARG HA H 1 5.37 . . 1 . . . . . . . . 2059 1 601 . 1 1 100 100 ARG HB2 H 1 1.78 . . 2 . . . . . . . . 2059 1 602 . 1 1 100 100 ARG HB3 H 1 1.73 . . 2 . . . . . . . . 2059 1 603 . 1 1 100 100 ARG HG2 H 1 1.77 . . 2 . . . . . . . . 2059 1 604 . 1 1 100 100 ARG HG3 H 1 1.7 . . 2 . . . . . . . . 2059 1 605 . 1 1 100 100 ARG HD2 H 1 3.3 . . 1 . . . . . . . . 2059 1 606 . 1 1 100 100 ARG HD3 H 1 3.3 . . 1 . . . . . . . . 2059 1 607 . 1 1 101 101 GLY H H 1 7.5 . . 1 . . . . . . . . 2059 1 608 . 1 1 101 101 GLY HA2 H 1 3.06 . . 2 . . . . . . . . 2059 1 609 . 1 1 101 101 GLY HA3 H 1 4.37 . . 2 . . . . . . . . 2059 1 610 . 1 1 102 102 LYS H H 1 8.66 . . 1 . . . . . . . . 2059 1 611 . 1 1 102 102 LYS HA H 1 5.43 . . 1 . . . . . . . . 2059 1 612 . 1 1 102 102 LYS HB2 H 1 1.78 . . 2 . . . . . . . . 2059 1 613 . 1 1 102 102 LYS HB3 H 1 1.72 . . 2 . . . . . . . . 2059 1 614 . 1 1 102 102 LYS HG2 H 1 1.63 . . 2 . . . . . . . . 2059 1 615 . 1 1 102 102 LYS HG3 H 1 1.4 . . 2 . . . . . . . . 2059 1 616 . 1 1 102 102 LYS HD2 H 1 1.68 . . 1 . . . . . . . . 2059 1 617 . 1 1 102 102 LYS HD3 H 1 1.68 . . 1 . . . . . . . . 2059 1 618 . 1 1 102 102 LYS HE2 H 1 2.93 . . 1 . . . . . . . . 2059 1 619 . 1 1 102 102 LYS HE3 H 1 2.93 . . 1 . . . . . . . . 2059 1 620 . 1 1 103 103 VAL H H 1 8.95 . . 1 . . . . . . . . 2059 1 621 . 1 1 103 103 VAL HA H 1 4.6 . . 1 . . . . . . . . 2059 1 622 . 1 1 103 103 VAL HB H 1 1.69 . . 1 . . . . . . . . 2059 1 623 . 1 1 103 103 VAL HG11 H 1 1.02 . . 2 . . . . . . . . 2059 1 624 . 1 1 103 103 VAL HG12 H 1 1.02 . . 2 . . . . . . . . 2059 1 625 . 1 1 103 103 VAL HG13 H 1 1.02 . . 2 . . . . . . . . 2059 1 626 . 1 1 103 103 VAL HG21 H 1 .02 . . 2 . . . . . . . . 2059 1 627 . 1 1 103 103 VAL HG22 H 1 .02 . . 2 . . . . . . . . 2059 1 628 . 1 1 103 103 VAL HG23 H 1 .02 . . 2 . . . . . . . . 2059 1 629 . 1 1 104 104 ILE H H 1 9.44 . . 1 . . . . . . . . 2059 1 630 . 1 1 104 104 ILE HA H 1 4.47 . . 1 . . . . . . . . 2059 1 631 . 1 1 104 104 ILE HB H 1 2.11 . . 1 . . . . . . . . 2059 1 632 . 1 1 104 104 ILE HG12 H 1 1.42 . . 2 . . . . . . . . 2059 1 633 . 1 1 104 104 ILE HG13 H 1 1.08 . . 2 . . . . . . . . 2059 1 634 . 1 1 104 104 ILE HG21 H 1 .86 . . 1 . . . . . . . . 2059 1 635 . 1 1 104 104 ILE HG22 H 1 .86 . . 1 . . . . . . . . 2059 1 636 . 1 1 104 104 ILE HG23 H 1 .86 . . 1 . . . . . . . . 2059 1 637 . 1 1 104 104 ILE HD11 H 1 .78 . . 1 . . . . . . . . 2059 1 638 . 1 1 104 104 ILE HD12 H 1 .78 . . 1 . . . . . . . . 2059 1 639 . 1 1 104 104 ILE HD13 H 1 .78 . . 1 . . . . . . . . 2059 1 640 . 1 1 105 105 VAL H H 1 9.18 . . 1 . . . . . . . . 2059 1 641 . 1 1 105 105 VAL HA H 1 4.72 . . 1 . . . . . . . . 2059 1 642 . 1 1 105 105 VAL HB H 1 2.43 . . 1 . . . . . . . . 2059 1 643 . 1 1 105 105 VAL HG11 H 1 .72 . . 2 . . . . . . . . 2059 1 644 . 1 1 105 105 VAL HG12 H 1 .72 . . 2 . . . . . . . . 2059 1 645 . 1 1 105 105 VAL HG13 H 1 .72 . . 2 . . . . . . . . 2059 1 646 . 1 1 105 105 VAL HG21 H 1 .7 . . 2 . . . . . . . . 2059 1 647 . 1 1 105 105 VAL HG22 H 1 .7 . . 2 . . . . . . . . 2059 1 648 . 1 1 105 105 VAL HG23 H 1 .7 . . 2 . . . . . . . . 2059 1 649 . 1 1 106 106 GLU H H 1 9.14 . . 1 . . . . . . . . 2059 1 650 . 1 1 106 106 GLU HA H 1 4.43 . . 1 . . . . . . . . 2059 1 651 . 1 1 106 106 GLU HB2 H 1 1.94 . . 1 . . . . . . . . 2059 1 652 . 1 1 106 106 GLU HB3 H 1 1.94 . . 1 . . . . . . . . 2059 1 stop_ save_