data_25787 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25787 _Entry.Title ; Solution structure of the salicylate-loaded ArCP from yersiniabactin synthetase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-08-31 _Entry.Accession_date 2015-08-31 _Entry.Last_release_date 2016-07-28 _Entry.Original_release_date 2016-07-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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.ORCID _Entry_author.Entry_ID 1 Andrew Goodrich . C. . . 25787 2 Bradley Harden . J. . . 25787 3 Dominique Frueh . P. . . 25787 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25787 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Carrier Protein' . 25787 'Nonribosomal Peptide Synthetase' . 25787 Substrate-Loaded . 25787 Yersiniabactin . 25787 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25787 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 345 25787 '15N chemical shifts' 81 25787 '1H chemical shifts' 577 25787 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 2 . . 2016-07-28 2015-08-31 update BMRB 'update entry citation' 25787 1 . . 2015-09-21 2015-08-31 original author 'original release' 25787 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25786 'holo ArCP from yersiniabactin synthetase' 25787 PDB 2N6Z 'BMRB Entry Tracking System' 25787 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25787 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26334259 _Citation.Full_citation . _Citation.Title ; The Solution Structure of a Nonribosomal Peptide Syn-thetase Carrier Protein Loaded with its Substrate Reveals Transient, Well-defined Contacts ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 137 _Citation.Journal_issue 37 _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 12100 _Citation.Page_last 12109 _Citation.Year 2015 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Andrew Goodrich . C. . . 25787 1 2 Bradley Harden . J. . . 25787 1 3 Dominique Frueh . P. . . 25787 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25787 _Assembly.ID 1 _Assembly.Name 'salicylate-loaded ArCP from yersiniabactin synthetase' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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_ _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 entity 1 $entity A . yes native no no . . . 25787 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25787 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DNRHAADYQQLRERLIQELN LTPQQLHEESNLIQAGLDXI RLMRWLHWFRKNGYRLTLRE LYAAPTLAAWNQLMLSRSPE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 80 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9869.335 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 14 ASP . 25787 1 2 15 ASN . 25787 1 3 16 ARG . 25787 1 4 17 HIS . 25787 1 5 18 ALA . 25787 1 6 19 ALA . 25787 1 7 20 ASP . 25787 1 8 21 TYR . 25787 1 9 22 GLN . 25787 1 10 23 GLN . 25787 1 11 24 LEU . 25787 1 12 25 ARG . 25787 1 13 26 GLU . 25787 1 14 27 ARG . 25787 1 15 28 LEU . 25787 1 16 29 ILE . 25787 1 17 30 GLN . 25787 1 18 31 GLU . 25787 1 19 32 LEU . 25787 1 20 33 ASN . 25787 1 21 34 LEU . 25787 1 22 35 THR . 25787 1 23 36 PRO . 25787 1 24 37 GLN . 25787 1 25 38 GLN . 25787 1 26 39 LEU . 25787 1 27 40 HIS . 25787 1 28 41 GLU . 25787 1 29 42 GLU . 25787 1 30 43 SER . 25787 1 31 44 ASN . 25787 1 32 45 LEU . 25787 1 33 46 ILE . 25787 1 34 47 GLN . 25787 1 35 48 ALA . 25787 1 36 49 GLY . 25787 1 37 50 LEU . 25787 1 38 51 ASP . 25787 1 39 52 4HJ . 25787 1 40 53 ILE . 25787 1 41 54 ARG . 25787 1 42 55 LEU . 25787 1 43 56 MET . 25787 1 44 57 ARG . 25787 1 45 58 TRP . 25787 1 46 59 LEU . 25787 1 47 60 HIS . 25787 1 48 61 TRP . 25787 1 49 62 PHE . 25787 1 50 63 ARG . 25787 1 51 64 LYS . 25787 1 52 65 ASN . 25787 1 53 66 GLY . 25787 1 54 67 TYR . 25787 1 55 68 ARG . 25787 1 56 69 LEU . 25787 1 57 70 THR . 25787 1 58 71 LEU . 25787 1 59 72 ARG . 25787 1 60 73 GLU . 25787 1 61 74 LEU . 25787 1 62 75 TYR . 25787 1 63 76 ALA . 25787 1 64 77 ALA . 25787 1 65 78 PRO . 25787 1 66 79 THR . 25787 1 67 80 LEU . 25787 1 68 81 ALA . 25787 1 69 82 ALA . 25787 1 70 83 TRP . 25787 1 71 84 ASN . 25787 1 72 85 GLN . 25787 1 73 86 LEU . 25787 1 74 87 MET . 25787 1 75 88 LEU . 25787 1 76 89 SER . 25787 1 77 90 ARG . 25787 1 78 91 SER . 25787 1 79 92 PRO . 25787 1 80 93 GLU . 25787 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 . ASP 1 1 25787 1 . ASN 2 2 25787 1 . ARG 3 3 25787 1 . HIS 4 4 25787 1 . ALA 5 5 25787 1 . ALA 6 6 25787 1 . ASP 7 7 25787 1 . TYR 8 8 25787 1 . GLN 9 9 25787 1 . GLN 10 10 25787 1 . LEU 11 11 25787 1 . ARG 12 12 25787 1 . GLU 13 13 25787 1 . ARG 14 14 25787 1 . LEU 15 15 25787 1 . ILE 16 16 25787 1 . GLN 17 17 25787 1 . GLU 18 18 25787 1 . LEU 19 19 25787 1 . ASN 20 20 25787 1 . LEU 21 21 25787 1 . THR 22 22 25787 1 . PRO 23 23 25787 1 . GLN 24 24 25787 1 . GLN 25 25 25787 1 . LEU 26 26 25787 1 . HIS 27 27 25787 1 . GLU 28 28 25787 1 . GLU 29 29 25787 1 . SER 30 30 25787 1 . ASN 31 31 25787 1 . LEU 32 32 25787 1 . ILE 33 33 25787 1 . GLN 34 34 25787 1 . ALA 35 35 25787 1 . GLY 36 36 25787 1 . LEU 37 37 25787 1 . ASP 38 38 25787 1 . 4HJ 39 39 25787 1 . ILE 40 40 25787 1 . ARG 41 41 25787 1 . LEU 42 42 25787 1 . MET 43 43 25787 1 . ARG 44 44 25787 1 . TRP 45 45 25787 1 . LEU 46 46 25787 1 . HIS 47 47 25787 1 . TRP 48 48 25787 1 . PHE 49 49 25787 1 . ARG 50 50 25787 1 . LYS 51 51 25787 1 . ASN 52 52 25787 1 . GLY 53 53 25787 1 . TYR 54 54 25787 1 . ARG 55 55 25787 1 . LEU 56 56 25787 1 . THR 57 57 25787 1 . LEU 58 58 25787 1 . ARG 59 59 25787 1 . GLU 60 60 25787 1 . LEU 61 61 25787 1 . TYR 62 62 25787 1 . ALA 63 63 25787 1 . ALA 64 64 25787 1 . PRO 65 65 25787 1 . THR 66 66 25787 1 . LEU 67 67 25787 1 . ALA 68 68 25787 1 . ALA 69 69 25787 1 . TRP 70 70 25787 1 . ASN 71 71 25787 1 . GLN 72 72 25787 1 . LEU 73 73 25787 1 . MET 74 74 25787 1 . LEU 75 75 25787 1 . SER 76 76 25787 1 . ARG 77 77 25787 1 . SER 78 78 25787 1 . PRO 79 79 25787 1 . GLU 80 80 25787 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 25787 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 632 organism . 'yersinia pestis' enterobacteria . . Bacteria . yersinia pestis . . . . . . . . . . . . . 25787 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 25787 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-DUET-1 . . . 25787 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_4HJ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4HJ _Chem_comp.Entry_ID 25787 _Chem_comp.ID 4HJ _Chem_comp.Provenance PDB _Chem_comp.Name ; O-[(R)-hydroxy{[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]oxy}phosphoryl]-L-serine ; _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code 4HJ _Chem_comp.PDB_code 4HJ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-09-15 _Chem_comp.Modified_date 2015-09-15 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 4HJ _Chem_comp.Number_atoms_all 69 _Chem_comp.Number_atoms_nh 37 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C21H32N3O11PS/c1-21(2,12-35-36(32,33)34-11-14(22)19(29)30)17(27)18(28)24-8-7-16(26)23-9-10-37-20(31)13-5-3-4-6-15(13)25/h3-6,14,17,25,27H,7-12,22H2,1-2H3,(H,23,26)(H,24,28)(H,29,30)(H,32,33)/t14-,17-/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H32 N3 O11 P S' _Chem_comp.Formula_weight 565.531 _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 yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2N6Z _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 BMLYEIIYGCXYAM-YOEHRIQHSA-N InChIKey InChI 1.03 25787 4HJ CC(C)(COP(=O)(O)OCC(C(=O)O)N)C(C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O)O SMILES 'OpenEye OEToolkits' 1.7.6 25787 4HJ CC(C)(COP(=O)(O)OC[C@@H](C(=O)O)N)[C@H](C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25787 4HJ CC(C)(CO[P](O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O SMILES_CANONICAL CACTVS 3.385 25787 4HJ CC(C)(CO[P](O)(=O)OC[CH](N)C(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O SMILES CACTVS 3.385 25787 4HJ ; InChI=1S/C21H32N3O11PS/c1-21(2,12-35-36(32,33)34-11-14(22)19(29)30)17(27)18(28)24-8-7-16(26)23-9-10-37-20(31)13-5-3-4-6-15(13)25/h3-6,14,17,25,27H,7-12,22H2,1-2H3,(H,23,26)(H,24,28)(H,29,30)(H,32,33)/t14-,17-/m0/s1 ; InChI InChI 1.03 25787 4HJ NC(COP(O)(OCC(C)(C)C(C(NCCC(NCCSC(c1c(cccc1)O)=O)=O)=O)O)=O)C(=O)O SMILES ACDLabs 12.01 25787 4HJ 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-azanyl-3-[[(3R)-4-[[3-[2-(2-hydroxyphenyl)carbonylsulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butoxy]-oxidanyl-phosphoryl]oxy-propanoic acid ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25787 4HJ ; O-[(R)-hydroxy{[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]oxy}phosphoryl]-L-serine ; 'SYSTEMATIC NAME' ACDLabs 12.01 25787 4HJ 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 . . . . 28.674 . -8.252 . -10.655 . -8.272 3.332 1.336 1 . 25787 4HJ CA CA CA CA . C . . S 0 . . . 1 no no . . . . 28.648 . -6.858 . -10.357 . -7.059 3.849 0.688 2 . 25787 4HJ CAA CAA CAA CAA . C . . N 0 . . . 1 yes no . . . . 30.278 . -8.728 . -7.169 . 11.749 2.218 -0.671 3 . 25787 4HJ C C C C . C . . N 0 . . . 1 no no . . . . 27.982 . -6.095 . -11.487 . -7.353 5.189 0.066 4 . 25787 4HJ O O O O . O . . N 0 . . . 1 no no . . . . 27.669 . -4.919 . -11.353 . -8.495 5.507 -0.172 5 . 25787 4HJ CB CB CB CB . C . . N 0 . . . 1 no no . . . . 30.030 . -6.349 . -10.110 . -6.605 2.871 -0.398 6 . 25787 4HJ OG OG OG OG . O . . N 0 . . . 1 no no . . . . 30.854 . -6.629 . -11.208 . -6.214 1.636 0.206 7 . 25787 4HJ CZ1 CZ1 CZ1 CZ1 . C . . N 0 . . . 1 yes no . . . . 31.314 . -9.413 . -6.570 . 11.388 2.167 0.661 8 . 25787 4HJ CZ2 CZ2 CZ2 CZ2 . C . . N 0 . . . 1 yes no . . . . 30.194 . -7.355 . -7.052 . 10.879 1.767 -1.650 9 . 25787 4HJ OZ OZ OZ OZ . O . . N 0 . . . 1 no no . . . . 33.306 . -9.391 . -5.222 . 9.794 1.613 2.336 10 . 25787 4HJ CJ CJ CJ CJ . C . . N 0 . . . 1 no no . . . . 32.318 . -3.744 . -10.738 . -4.591 -1.998 -0.076 11 . 25787 4HJ CK CK CK CK . C . . N 0 . . . 1 no no . . . . 33.016 . -2.688 . -9.810 . -4.275 -2.881 1.133 12 . 25787 4HJ CL1 CL1 CL1 CL1 . C . . N 0 . . . 1 no no . . . . 33.784 . -3.416 . -8.707 . -3.327 -2.136 2.075 13 . 25787 4HJ CL2 CL2 CL2 CL2 . C . . N 0 . . . 1 no no . . . . 31.902 . -1.883 . -9.140 . -5.572 -3.214 1.873 14 . 25787 4HJ CM CM CM CM . C . . N 0 . . . 1 no no . . . . 34.986 . -2.322 . -11.683 . -2.410 -3.843 -0.188 15 . 25787 4HJ OM OM OM OM . O . . N 0 . . . 1 no no . . . . 34.607 . -0.831 . -9.827 . -4.544 -4.934 -0.113 16 . 25787 4HJ NN NN NN NN . N . . N 0 . . . 1 no no . . . . 35.139 . -3.633 . -11.851 . -1.306 -3.322 0.383 17 . 25787 4HJ ON ON ON ON . O . . N 0 . . . 1 no no . . . . 35.660 . -1.521 . -12.319 . -2.437 -4.043 -1.384 18 . 25787 4HJ P P P P . P . . N 0 . . . 1 no no . . . . 32.354 . -6.210 . -11.090 . -5.680 0.376 -0.641 19 . 25787 4HJ O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 32.834 . -5.808 . -12.436 . -4.534 0.794 -1.479 20 . 25787 4HJ O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 33.121 . -7.370 . -10.580 . -6.862 -0.175 -1.586 21 . 25787 4HJ O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 32.457 . -5.065 . -10.170 . -5.211 -0.789 0.366 22 . 25787 4HJ CX CX CX CX . C . . N 0 . . . 1 yes no . . . . 32.196 . -7.292 . -5.707 . 9.267 1.205 0.040 23 . 25787 4HJ CL3 CL3 CL3 CL3 . C . . R 0 . . . 1 no no . . . . 33.920 . -1.721 . -10.676 . -3.611 -4.175 0.659 24 . 25787 4HJ CO CO CO CO . C . . N 0 . . . 1 no no . . . . 36.084 . -4.496 . -11.094 . -0.178 -2.902 -0.452 25 . 25787 4HJ CP CP CP CP . C . . N 0 . . . 1 no no . . . . 35.863 . -5.972 . -11.416 . 0.938 -2.352 0.438 26 . 25787 4HJ CQ CQ CQ CQ . C . . N 0 . . . 1 no no . . . . 36.578 . -6.936 . -10.483 . 2.098 -1.919 -0.422 27 . 25787 4HJ CS CS CS CS . C . . N 0 . . . 1 no no . . . . 35.900 . -6.667 . -8.137 . 4.330 -0.978 -0.686 28 . 25787 4HJ CT CT CT CT . C . . N 0 . . . 1 no no . . . . 34.647 . -6.932 . -7.310 . 5.447 -0.428 0.204 29 . 25787 4HJ CV CV CV CV . C . . N 0 . . . 1 no no . . . . 33.192 . -6.466 . -4.920 . 7.946 0.666 0.417 30 . 25787 4HJ CY1 CY1 CY1 CY1 . C . . N 0 . . . 1 yes no . . . . 32.287 . -8.710 . -5.825 . 10.150 1.663 1.028 31 . 25787 4HJ CY2 CY2 CY2 CY2 . C . . N 0 . . . 1 yes no . . . . 31.148 . -6.642 . -6.334 . 9.644 1.262 -1.304 32 . 25787 4HJ NR NR NR NR . N . . N 0 . . . 1 no no . . . . 35.885 . -7.336 . -9.429 . 3.203 -1.399 0.149 33 . 25787 4HJ OR OR OR OR . O . . N 0 . . . 1 no no . . . . 37.725 . -7.324 . -10.716 . 2.038 -2.039 -1.627 34 . 25787 4HJ OW OW OW OW . O . . N 0 . . . 1 no no . . . . 32.921 . -5.975 . -3.793 . 7.621 0.617 1.589 35 . 25787 4HJ SU SU SU SU . S . . N 0 . . . 1 no no . . . . 34.790 . -6.186 . -5.649 . 6.840 0.092 -0.828 36 . 25787 4HJ H H H H . H . . N 0 . . . 1 no no . . . . 29.114 . -8.746 . -9.905 . -9.019 3.221 0.668 37 . 25787 4HJ H1 H1 H1 H1 . H . . N 0 . . . 1 no yes . . . . 27.738 . -8.586 . -10.769 . -8.084 2.465 1.816 38 . 25787 4HJ HA HA HA HA . H . . N 0 . . . 1 no no . . . . 28.055 . -6.696 . -9.445 . -6.269 3.959 1.431 39 . 25787 4HJ HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 29.530 . -9.267 . -7.731 . 12.713 2.616 -0.951 40 . 25787 4HJ HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 30.442 . -6.836 . -9.214 . -7.426 2.692 -1.092 41 . 25787 4HJ HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 29.993 . -5.261 . -9.952 . -5.758 3.295 -0.938 42 . 25787 4HJ HZ1 HZ1 HZ1 HZ1 . H . . N 0 . . . 1 no no . . . . 31.382 . -10.486 . -6.670 . 12.072 2.521 1.419 43 . 25787 4HJ HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 no no . . . . 29.378 . -6.828 . -7.524 . 11.170 1.811 -2.689 44 . 25787 4HJ HZ HZ HZ HZ . H . . N 0 . . . 1 no no . . . . 33.870 . -8.778 . -4.765 . 9.342 2.407 2.651 45 . 25787 4HJ HJ2 HJ2 HJ2 HJ2 . H . . N 0 . . . 1 no no . . . . 32.788 . -3.723 . -11.732 . -3.667 -1.760 -0.604 46 . 25787 4HJ HJ3 HJ3 HJ3 HJ3 . H . . N 0 . . . 1 no no . . . . 31.250 . -3.498 . -10.832 . -5.266 -2.528 -0.747 47 . 25787 4HJ HL12 HL12 HL12 HL12 . H . . N 0 . . . 0 no no . . . . 34.275 . -2.680 . -8.054 . -3.835 -1.264 2.486 48 . 25787 4HJ HL11 HL11 HL11 HL11 . H . . N 0 . . . 0 no no . . . . 33.085 . -4.024 . -8.114 . -3.027 -2.799 2.887 49 . 25787 4HJ HL13 HL13 HL13 HL13 . H . . N 0 . . . 0 no no . . . . 34.545 . -4.069 . -9.160 . -2.444 -1.816 1.522 50 . 25787 4HJ HL22 HL22 HL22 HL22 . H . . N 0 . . . 0 no no . . . . 32.345 . -1.126 . -8.476 . -6.292 -3.636 1.173 51 . 25787 4HJ HL21 HL21 HL21 HL21 . H . . N 0 . . . 0 no no . . . . 31.295 . -1.385 . -9.911 . -5.364 -3.938 2.661 52 . 25787 4HJ HL23 HL23 HL23 HL23 . H . . N 0 . . . 0 no no . . . . 31.264 . -2.559 . -8.551 . -5.983 -2.306 2.314 53 . 25787 4HJ HM HM HM HM . H . . N 0 . . . 1 no no . . . . 35.413 . -0.552 . -10.245 . -4.868 -4.475 -0.900 54 . 25787 4HJ HN HN HN HN . H . . N 0 . . . 1 no no . . . . 34.571 . -4.075 . -12.545 . -1.258 -3.226 1.347 55 . 25787 4HJ H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 33.772 . -7.627 . -11.222 . -7.647 -0.468 -1.103 56 . 25787 4HJ HL3 HL3 HL3 HL3 . H . . N 0 . . . 1 no no . . . . 33.225 . -1.131 . -11.292 . -3.295 -4.759 1.524 57 . 25787 4HJ HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 37.115 . -4.221 . -11.362 . 0.195 -3.757 -1.016 58 . 25787 4HJ HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 35.931 . -4.337 . -10.016 . -0.507 -2.126 -1.144 59 . 25787 4HJ HP2 HP2 HP2 HP2 . H . . N 0 . . . 1 no no . . . . 34.784 . -6.178 . -11.361 . 0.565 -1.497 1.002 60 . 25787 4HJ HP3 HP3 HP3 HP3 . H . . N 0 . . . 1 no no . . . . 36.220 . -6.157 . -12.440 . 1.268 -3.127 1.129 61 . 25787 4HJ HS2 HS2 HS2 HS2 . H . . N 0 . . . 1 no no . . . . 36.774 . -7.020 . -7.570 . 4.001 -0.202 -1.377 62 . 25787 4HJ HS3 HS3 HS3 HS3 . H . . N 0 . . . 1 no no . . . . 35.985 . -5.583 . -8.305 . 4.703 -1.833 -1.250 63 . 25787 4HJ HT3 HT3 HT3 HT3 . H . . N 0 . . . 1 no no . . . . 33.777 . -6.499 . -7.825 . 5.074 0.427 0.768 64 . 25787 4HJ HT2 HT2 HT2 HT2 . H . . N 0 . . . 1 no no . . . . 34.508 . -8.018 . -7.206 . 5.776 -1.203 0.895 65 . 25787 4HJ HY2 HY2 HY2 HY2 . H . . N 0 . . . 1 no no . . . . 31.070 . -5.567 . -6.265 . 8.969 0.912 -2.070 66 . 25787 4HJ HR HR HR HR . H . . N 0 . . . 1 no no . . . . 35.314 . -8.151 . -9.527 . 3.251 -1.303 1.113 67 . 25787 4HJ OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -6.348 6.030 -0.224 68 . 25787 4HJ HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -6.587 6.878 -0.623 69 . 25787 4HJ 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 . DOUB O1P P no N 1 . 25787 4HJ 2 . DOUB ON CM no N 2 . 25787 4HJ 3 . SING NN CM no N 3 . 25787 4HJ 4 . SING NN CO no N 4 . 25787 4HJ 5 . SING CM CL3 no N 5 . 25787 4HJ 6 . DOUB C O no N 6 . 25787 4HJ 7 . SING C CA no N 7 . 25787 4HJ 8 . SING CP CO no N 8 . 25787 4HJ 9 . SING CP CQ no N 9 . 25787 4HJ 10 . SING OG P no N 10 . 25787 4HJ 11 . SING OG CB no N 11 . 25787 4HJ 12 . SING P O2P no N 12 . 25787 4HJ 13 . SING P O3P no N 13 . 25787 4HJ 14 . SING CJ O3P no N 14 . 25787 4HJ 15 . SING CJ CK no N 15 . 25787 4HJ 16 . DOUB OR CQ no N 16 . 25787 4HJ 17 . SING CL3 OM no N 17 . 25787 4HJ 18 . SING CL3 CK no N 18 . 25787 4HJ 19 . SING N CA no N 19 . 25787 4HJ 20 . SING CQ NR no N 20 . 25787 4HJ 21 . SING CA CB no N 21 . 25787 4HJ 22 . SING CK CL2 no N 22 . 25787 4HJ 23 . SING CK CL1 no N 23 . 25787 4HJ 24 . SING NR CS no N 24 . 25787 4HJ 25 . SING CS CT no N 25 . 25787 4HJ 26 . SING CT SU no N 26 . 25787 4HJ 27 . DOUB CAA CZ2 yes N 27 . 25787 4HJ 28 . SING CAA CZ1 yes N 28 . 25787 4HJ 29 . SING CZ2 CY2 yes N 29 . 25787 4HJ 30 . DOUB CZ1 CY1 yes N 30 . 25787 4HJ 31 . DOUB CY2 CX yes N 31 . 25787 4HJ 32 . SING CY1 CX yes N 32 . 25787 4HJ 33 . SING CY1 OZ no N 33 . 25787 4HJ 34 . SING CX CV no N 34 . 25787 4HJ 35 . SING SU CV no N 35 . 25787 4HJ 36 . DOUB CV OW no N 36 . 25787 4HJ 37 . SING N H no N 37 . 25787 4HJ 38 . SING N H1 no N 38 . 25787 4HJ 39 . SING CA HA no N 39 . 25787 4HJ 40 . SING CAA HAA no N 40 . 25787 4HJ 41 . SING CB HB3 no N 41 . 25787 4HJ 42 . SING CB HB2 no N 42 . 25787 4HJ 43 . SING CZ1 HZ1 no N 43 . 25787 4HJ 44 . SING CZ2 HZ2 no N 44 . 25787 4HJ 45 . SING OZ HZ no N 45 . 25787 4HJ 46 . SING CJ HJ2 no N 46 . 25787 4HJ 47 . SING CJ HJ3 no N 47 . 25787 4HJ 48 . SING CL1 HL12 no N 48 . 25787 4HJ 49 . SING CL1 HL11 no N 49 . 25787 4HJ 50 . SING CL1 HL13 no N 50 . 25787 4HJ 51 . SING CL2 HL22 no N 51 . 25787 4HJ 52 . SING CL2 HL21 no N 52 . 25787 4HJ 53 . SING CL2 HL23 no N 53 . 25787 4HJ 54 . SING OM HM no N 54 . 25787 4HJ 55 . SING NN HN no N 55 . 25787 4HJ 56 . SING O2P H4 no N 56 . 25787 4HJ 57 . SING CL3 HL3 no N 57 . 25787 4HJ 58 . SING CO HO2 no N 58 . 25787 4HJ 59 . SING CO HO3 no N 59 . 25787 4HJ 60 . SING CP HP2 no N 60 . 25787 4HJ 61 . SING CP HP3 no N 61 . 25787 4HJ 62 . SING CS HS2 no N 62 . 25787 4HJ 63 . SING CS HS3 no N 63 . 25787 4HJ 64 . SING CT HT3 no N 64 . 25787 4HJ 65 . SING CT HT2 no N 65 . 25787 4HJ 66 . SING CY2 HY2 no N 66 . 25787 4HJ 67 . SING NR HR no N 67 . 25787 4HJ 68 . SING C OXT no N 68 . 25787 4HJ 69 . SING OXT HXT no N 69 . 25787 4HJ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_n15 _Sample.Sf_category sample _Sample.Sf_framecode n15 _Sample.Entry_ID 25787 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 Loaded-ArCP '[U-99% 15N]' . . 1 $entity . . 0.3-0.4 . . mM . . . . 25787 1 2 ACES 'natural abundance' . . . . . . 50 . . mM . . . . 25787 1 3 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 25787 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 25787 1 5 'magnesium chloride' 'natural abundance' . . . . . . 1 . . mM . . . . 25787 1 6 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 25787 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25787 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25787 1 stop_ save_ save_c13_backbone _Sample.Sf_category sample _Sample.Sf_framecode c13_backbone _Sample.Entry_ID 25787 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 Loaded-ArCP '[U-99% 13C; U-99% 15N]' . . 1 $entity . . 0.3-0.4 . . mM . . . . 25787 2 2 ACES 'natural abundance' . . . . . . 50 . . mM . . . . 25787 2 3 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 25787 2 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 25787 2 5 'magnesium chloride' 'natural abundance' . . . . . . 1 . . mM . . . . 25787 2 6 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 25787 2 7 ATP 'natural abundance' . . . . . . 2 . . mM . . . . 25787 2 8 'sodium salicylate' 'natural abundance' . . . . . . 2 . . mM . . . . 25787 2 9 'Adenylation domain YbtE' 'natural abundance' . . . . . . 20-100 . . nM . . . . 25787 2 10 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25787 2 11 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25787 2 stop_ save_ save_c13_noesy _Sample.Sf_category sample _Sample.Sf_framecode c13_noesy _Sample.Entry_ID 25787 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _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 Loaded-ArCP '[U-99% 13C; U-99% 15N]' . . 1 $entity . . 0.3-0.4 . . mM . . . . 25787 3 2 ACES 'natural abundance' . . . . . . 50 . . mM . . . . 25787 3 3 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 25787 3 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 25787 3 5 'magnesium chloride' 'natural abundance' . . . . . . 1 . . mM . . . . 25787 3 6 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 25787 3 7 ATP 'natural abundance' . . . . . . 2 . . mM . . . . 25787 3 8 'sodium salicylate' '[U-100% 13C]' . . . . . . 0.5 . . mM . . . . 25787 3 9 'Adenylation domain YbtE' 'natural abundance' . . . . . . 20-100 . . nM . . . . 25787 3 10 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25787 3 stop_ save_ ####################### # Sample conditions # ####################### save_h2o _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode h2o _Sample_condition_list.Entry_ID 25787 _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 . pH 25787 1 pressure 1 . atm 25787 1 temperature 298 . K 25787 1 stop_ save_ save_d20 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode d20 _Sample_condition_list.Entry_ID 25787 _Sample_condition_list.ID 2 _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 pD 6.4 . pD 25787 2 pressure 1 . bar 25787 2 temperature 298 . K 25787 2 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25787 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25787 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25787 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25787 _Software.ID 2 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25787 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25787 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25787 _Software.ID 3 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25787 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25787 3 'data analysis' 25787 3 'peak picking' 25787 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25787 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 25787 _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 Bruker Avance . 600 . . . 25787 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 25787 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $n15 isotropic . . 1 $h2o . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25787 1 2 '3D HNCO' no . . . . . . . . . . 2 $c13_backbone isotropic . . 1 $h2o . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25787 1 3 '3D HNCA' no . . . . . . . . . . 2 $c13_backbone isotropic . . 1 $h2o . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25787 1 4 '3D HNCACB' no . . . . . . . . . . 2 $c13_backbone isotropic . . 1 $h2o . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25787 1 5 '3D H(CCO)NH' no . . . . . . . . . . 2 $c13_backbone isotropic . . 1 $h2o . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25787 1 6 '3D HN(CA)CO' no . . . . . . . . . . 2 $c13_backbone isotropic . . 1 $h2o . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25787 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $n15 isotropic . . 1 $h2o . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25787 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $c13_backbone isotropic . . 1 $h2o . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25787 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 3 $c13_noesy isotropic . . 2 $d20 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25787 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25787 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25787 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25787 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25787 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25787 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $h2o _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 2 '3D HNCO' . . . 25787 1 3 '3D HNCA' . . . 25787 1 4 '3D HNCACB' . . . 25787 1 5 '3D HN(CA)CO' . . . 25787 1 6 '3D H(CCO)NH' . . . 25787 1 7 '3D 1H-15N NOESY' . . . 25787 1 9 '3D 1H-13C NOESY' . . . 25787 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 ASP HA H 1 4.646 . . 1 . . . A 14 ASP HA . 25787 1 2 . 1 1 1 1 ASP HB2 H 1 2.746 . . 2 . . . A 14 ASP HB2 . 25787 1 3 . 1 1 1 1 ASP HB3 H 1 2.676 . . 2 . . . A 14 ASP HB3 . 25787 1 4 . 1 1 1 1 ASP H H 1 8.561 . . 1 . . . A 14 ASP H . 25787 1 5 . 1 1 1 1 ASP C C 13 176.262 . . 1 . . . A 14 ASP C . 25787 1 6 . 1 1 1 1 ASP CA C 13 54.291 . . 1 . . . A 14 ASP CA . 25787 1 7 . 1 1 1 1 ASP CB C 13 41.082 . . 1 . . . A 14 ASP CB . 25787 1 8 . 1 1 1 1 ASP N N 15 122.878 . . 1 . . . A 14 ASP N . 25787 1 9 . 1 1 2 2 ASN H H 1 8.415 . . 1 . . . A 15 ASN H . 25787 1 10 . 1 1 2 2 ASN HA H 1 4.728 . . 1 . . . A 15 ASN HA . 25787 1 11 . 1 1 2 2 ASN HB2 H 1 2.874 . . 2 . . . A 15 ASN HB2 . 25787 1 12 . 1 1 2 2 ASN HB3 H 1 2.808 . . 2 . . . A 15 ASN HB3 . 25787 1 13 . 1 1 2 2 ASN C C 13 175.877 . . 1 . . . A 15 ASN C . 25787 1 14 . 1 1 2 2 ASN CA C 13 53.57 . . 1 . . . A 15 ASN CA . 25787 1 15 . 1 1 2 2 ASN CB C 13 38.66 . . 1 . . . A 15 ASN CB . 25787 1 16 . 1 1 2 2 ASN N N 15 119.829 . . 1 . . . A 15 ASN N . 25787 1 17 . 1 1 3 3 ARG H H 1 8.338 . . 1 . . . A 16 ARG H . 25787 1 18 . 1 1 3 3 ARG HA H 1 4.218 . . 1 . . . A 16 ARG HA . 25787 1 19 . 1 1 3 3 ARG HB2 H 1 1.851 . . 2 . . . A 16 ARG HB2 . 25787 1 20 . 1 1 3 3 ARG HB3 H 1 1.851 . . 2 . . . A 16 ARG HB3 . 25787 1 21 . 1 1 3 3 ARG HG2 H 1 1.625 . . 2 . . . A 16 ARG HG2 . 25787 1 22 . 1 1 3 3 ARG HG3 H 1 1.625 . . 2 . . . A 16 ARG HG3 . 25787 1 23 . 1 1 3 3 ARG HD2 H 1 3.202 . . 2 . . . A 16 ARG HD2 . 25787 1 24 . 1 1 3 3 ARG HD3 H 1 3.202 . . 2 . . . A 16 ARG HD3 . 25787 1 25 . 1 1 3 3 ARG CA C 13 57.723 . . 1 . . . A 16 ARG CA . 25787 1 26 . 1 1 3 3 ARG CB C 13 30.262 . . 1 . . . A 16 ARG CB . 25787 1 27 . 1 1 3 3 ARG CG C 13 26.882 . . 1 . . . A 16 ARG CG . 25787 1 28 . 1 1 3 3 ARG CD C 13 43.359 . . 1 . . . A 16 ARG CD . 25787 1 29 . 1 1 3 3 ARG N N 15 122.04 . . 1 . . . A 16 ARG N . 25787 1 30 . 1 1 4 4 HIS H H 1 8.39 . . 1 . . . A 17 HIS H . 25787 1 31 . 1 1 4 4 HIS HA H 1 4.575 . . 1 . . . A 17 HIS HA . 25787 1 32 . 1 1 4 4 HIS HB2 H 1 3.272 . . 2 . . . A 17 HIS HB2 . 25787 1 33 . 1 1 4 4 HIS HB3 H 1 3.149 . . 2 . . . A 17 HIS HB3 . 25787 1 34 . 1 1 4 4 HIS HD2 H 1 7.026 . . 1 . . . A 17 HIS HD2 . 25787 1 35 . 1 1 4 4 HIS CA C 13 58.376 . . 1 . . . A 17 HIS CA . 25787 1 36 . 1 1 4 4 HIS CB C 13 30.352 . . 1 . . . A 17 HIS CB . 25787 1 37 . 1 1 4 4 HIS CD2 C 13 119.256 . . 1 . . . A 17 HIS CD2 . 25787 1 38 . 1 1 4 4 HIS N N 15 118.569 . . 1 . . . A 17 HIS N . 25787 1 39 . 1 1 5 5 ALA H H 1 8.427 . . 1 . . . A 18 ALA H . 25787 1 40 . 1 1 5 5 ALA HA H 1 4.188 . . 1 . . . A 18 ALA HA . 25787 1 41 . 1 1 5 5 ALA HB1 H 1 1.581 . . 2 . . . A 18 ALA HB1 . 25787 1 42 . 1 1 5 5 ALA HB2 H 1 1.581 . . 2 . . . A 18 ALA HB2 . 25787 1 43 . 1 1 5 5 ALA HB3 H 1 1.581 . . 2 . . . A 18 ALA HB3 . 25787 1 44 . 1 1 5 5 ALA C C 13 179.956 . . 1 . . . A 18 ALA C . 25787 1 45 . 1 1 5 5 ALA CA C 13 54.286 . . 1 . . . A 18 ALA CA . 25787 1 46 . 1 1 5 5 ALA CB C 13 18.815 . . 1 . . . A 18 ALA CB . 25787 1 47 . 1 1 5 5 ALA N N 15 122.055 . . 1 . . . A 18 ALA N . 25787 1 48 . 1 1 6 6 ALA H H 1 8.397 . . 1 . . . A 19 ALA H . 25787 1 49 . 1 1 6 6 ALA HA H 1 4.276 . . 1 . . . A 19 ALA HA . 25787 1 50 . 1 1 6 6 ALA HB1 H 1 1.571 . . 2 . . . A 19 ALA HB1 . 25787 1 51 . 1 1 6 6 ALA HB2 H 1 1.571 . . 2 . . . A 19 ALA HB2 . 25787 1 52 . 1 1 6 6 ALA HB3 H 1 1.571 . . 2 . . . A 19 ALA HB3 . 25787 1 53 . 1 1 6 6 ALA CA C 13 55.05 . . 1 . . . A 19 ALA CA . 25787 1 54 . 1 1 6 6 ALA CB C 13 18.336 . . 1 . . . A 19 ALA CB . 25787 1 55 . 1 1 6 6 ALA N N 15 122.616 . . 1 . . . A 19 ALA N . 25787 1 56 . 1 1 7 7 ASP H H 1 8.305 . . 1 . . . A 20 ASP H . 25787 1 57 . 1 1 7 7 ASP HA H 1 4.832 . . 1 . . . A 20 ASP HA . 25787 1 58 . 1 1 7 7 ASP HB2 H 1 2.923 . . 2 . . . A 20 ASP HB2 . 25787 1 59 . 1 1 7 7 ASP HB3 H 1 2.923 . . 2 . . . A 20 ASP HB3 . 25787 1 60 . 1 1 7 7 ASP CA C 13 56.649 . . 1 . . . A 20 ASP CA . 25787 1 61 . 1 1 7 7 ASP CB C 13 40.145 . . 1 . . . A 20 ASP CB . 25787 1 62 . 1 1 7 7 ASP N N 15 118.761 . . 1 . . . A 20 ASP N . 25787 1 63 . 1 1 8 8 TYR H H 1 8.662 . . 1 . . . A 21 TYR H . 25787 1 64 . 1 1 8 8 TYR HA H 1 4.055 . . 1 . . . A 21 TYR HA . 25787 1 65 . 1 1 8 8 TYR HB2 H 1 3.009 . . 2 . . . A 21 TYR HB2 . 25787 1 66 . 1 1 8 8 TYR HB3 H 1 3.009 . . 2 . . . A 21 TYR HB3 . 25787 1 67 . 1 1 8 8 TYR HD1 H 1 6.672 . . 3 . . . A 21 TYR HD1 . 25787 1 68 . 1 1 8 8 TYR HD2 H 1 6.672 . . 3 . . . A 21 TYR HD2 . 25787 1 69 . 1 1 8 8 TYR HE1 H 1 7.009 . . 3 . . . A 21 TYR HE1 . 25787 1 70 . 1 1 8 8 TYR HE2 H 1 7.009 . . 3 . . . A 21 TYR HE2 . 25787 1 71 . 1 1 8 8 TYR C C 13 176.215 . . 1 . . . A 21 TYR C . 25787 1 72 . 1 1 8 8 TYR CA C 13 61.89 . . 1 . . . A 21 TYR CA . 25787 1 73 . 1 1 8 8 TYR CB C 13 38.556 . . 1 . . . A 21 TYR CB . 25787 1 74 . 1 1 8 8 TYR CD1 C 13 132.817 . . 3 . . . A 21 TYR CD1 . 25787 1 75 . 1 1 8 8 TYR CD2 C 13 132.817 . . 3 . . . A 21 TYR CD2 . 25787 1 76 . 1 1 8 8 TYR CE1 C 13 117.803 . . 3 . . . A 21 TYR CE1 . 25787 1 77 . 1 1 8 8 TYR CE2 C 13 117.803 . . 3 . . . A 21 TYR CE2 . 25787 1 78 . 1 1 8 8 TYR N N 15 120.921 . . 1 . . . A 21 TYR N . 25787 1 79 . 1 1 9 9 GLN H H 1 8.23 . . 1 . . . A 22 GLN H . 25787 1 80 . 1 1 9 9 GLN HA H 1 3.83 . . 1 . . . A 22 GLN HA . 25787 1 81 . 1 1 9 9 GLN HB2 H 1 2.226 . . 2 . . . A 22 GLN HB2 . 25787 1 82 . 1 1 9 9 GLN HB3 H 1 2.226 . . 2 . . . A 22 GLN HB3 . 25787 1 83 . 1 1 9 9 GLN HG2 H 1 2.496 . . 2 . . . A 22 GLN HG2 . 25787 1 84 . 1 1 9 9 GLN HG3 H 1 2.496 . . 2 . . . A 22 GLN HG3 . 25787 1 85 . 1 1 9 9 GLN C C 13 178.263 . . 1 . . . A 22 GLN C . 25787 1 86 . 1 1 9 9 GLN CA C 13 59.121 . . 1 . . . A 22 GLN CA . 25787 1 87 . 1 1 9 9 GLN CB C 13 27.518 . . 1 . . . A 22 GLN CB . 25787 1 88 . 1 1 9 9 GLN CG C 13 33.242 . . 1 . . . A 22 GLN CG . 25787 1 89 . 1 1 9 9 GLN N N 15 117.709 . . 1 . . . A 22 GLN N . 25787 1 90 . 1 1 10 10 GLN H H 1 7.998 . . 1 . . . A 23 GLN H . 25787 1 91 . 1 1 10 10 GLN HA H 1 4.098 . . 1 . . . A 23 GLN HA . 25787 1 92 . 1 1 10 10 GLN HB2 H 1 2.446 . . 2 . . . A 23 GLN HB2 . 25787 1 93 . 1 1 10 10 GLN HB3 H 1 2.364 . . 2 . . . A 23 GLN HB3 . 25787 1 94 . 1 1 10 10 GLN HG2 H 1 2.661 . . 2 . . . A 23 GLN HG2 . 25787 1 95 . 1 1 10 10 GLN HG3 H 1 2.661 . . 2 . . . A 23 GLN HG3 . 25787 1 96 . 1 1 10 10 GLN C C 13 177.48 . . 1 . . . A 23 GLN C . 25787 1 97 . 1 1 10 10 GLN CA C 13 59.071 . . 1 . . . A 23 GLN CA . 25787 1 98 . 1 1 10 10 GLN CB C 13 28.888 . . 1 . . . A 23 GLN CB . 25787 1 99 . 1 1 10 10 GLN CG C 13 34.783 . . 1 . . . A 23 GLN CG . 25787 1 100 . 1 1 10 10 GLN N N 15 118.536 . . 1 . . . A 23 GLN N . 25787 1 101 . 1 1 11 11 LEU H H 1 8.015 . . 1 . . . A 24 LEU H . 25787 1 102 . 1 1 11 11 LEU HA H 1 3.439 . . 1 . . . A 24 LEU HA . 25787 1 103 . 1 1 11 11 LEU HB2 H 1 1.904 . . 2 . . . A 24 LEU HB2 . 25787 1 104 . 1 1 11 11 LEU HB3 H 1 1.338 . . 2 . . . A 24 LEU HB3 . 25787 1 105 . 1 1 11 11 LEU HD11 H 1 0.977 . . 2 . . . A 24 LEU HD11 . 25787 1 106 . 1 1 11 11 LEU HD12 H 1 0.977 . . 2 . . . A 24 LEU HD12 . 25787 1 107 . 1 1 11 11 LEU HD13 H 1 0.977 . . 2 . . . A 24 LEU HD13 . 25787 1 108 . 1 1 11 11 LEU HD21 H 1 0.064 . . 2 . . . A 24 LEU HD21 . 25787 1 109 . 1 1 11 11 LEU HD22 H 1 0.064 . . 2 . . . A 24 LEU HD22 . 25787 1 110 . 1 1 11 11 LEU HD23 H 1 0.064 . . 2 . . . A 24 LEU HD23 . 25787 1 111 . 1 1 11 11 LEU CA C 13 58.095 . . 1 . . . A 24 LEU CA . 25787 1 112 . 1 1 11 11 LEU CB C 13 41.718 . . 1 . . . A 24 LEU CB . 25787 1 113 . 1 1 11 11 LEU CD1 C 13 27.113 . . 2 . . . A 24 LEU CD1 . 25787 1 114 . 1 1 11 11 LEU CD2 C 13 23.616 . . 2 . . . A 24 LEU CD2 . 25787 1 115 . 1 1 11 11 LEU N N 15 121.913 . . 1 . . . A 24 LEU N . 25787 1 116 . 1 1 12 12 ARG H H 1 7.973 . . 1 . . . A 25 ARG H . 25787 1 117 . 1 1 12 12 ARG HA H 1 3.397 . . 1 . . . A 25 ARG HA . 25787 1 118 . 1 1 12 12 ARG HB2 H 1 1.579 . . 2 . . . A 25 ARG HB2 . 25787 1 119 . 1 1 12 12 ARG HB3 H 1 1.579 . . 2 . . . A 25 ARG HB3 . 25787 1 120 . 1 1 12 12 ARG HG2 H 1 1.21 . . 2 . . . A 25 ARG HG2 . 25787 1 121 . 1 1 12 12 ARG HG3 H 1 1.21 . . 2 . . . A 25 ARG HG3 . 25787 1 122 . 1 1 12 12 ARG HD2 H 1 3.028 . . 2 . . . A 25 ARG HD2 . 25787 1 123 . 1 1 12 12 ARG HD3 H 1 3.028 . . 2 . . . A 25 ARG HD3 . 25787 1 124 . 1 1 12 12 ARG C C 13 177.48 . . 1 . . . A 25 ARG C . 25787 1 125 . 1 1 12 12 ARG CA C 13 60.24 . . 1 . . . A 25 ARG CA . 25787 1 126 . 1 1 12 12 ARG CB C 13 29.861 . . 1 . . . A 25 ARG CB . 25787 1 127 . 1 1 12 12 ARG CG C 13 29.942 . . 1 . . . A 25 ARG CG . 25787 1 128 . 1 1 12 12 ARG CD C 13 43.643 . . 1 . . . A 25 ARG CD . 25787 1 129 . 1 1 12 12 ARG N N 15 116.667 . . 1 . . . A 25 ARG N . 25787 1 130 . 1 1 13 13 GLU H H 1 8.145 . . 1 . . . A 26 GLU H . 25787 1 131 . 1 1 13 13 GLU HA H 1 3.83 . . 1 . . . A 26 GLU HA . 25787 1 132 . 1 1 13 13 GLU HB2 H 1 2.008 . . 2 . . . A 26 GLU HB2 . 25787 1 133 . 1 1 13 13 GLU HB3 H 1 2.111 . . 2 . . . A 26 GLU HB3 . 25787 1 134 . 1 1 13 13 GLU HG2 H 1 2.271 . . 2 . . . A 26 GLU HG2 . 25787 1 135 . 1 1 13 13 GLU HG3 H 1 2.459 . . 2 . . . A 26 GLU HG3 . 25787 1 136 . 1 1 13 13 GLU CA C 13 59.525 . . 1 . . . A 26 GLU CA . 25787 1 137 . 1 1 13 13 GLU CB C 13 29.41 . . 1 . . . A 26 GLU CB . 25787 1 138 . 1 1 13 13 GLU CG C 13 36.652 . . 1 . . . A 26 GLU CG . 25787 1 139 . 1 1 13 13 GLU N N 15 115.926 . . 1 . . . A 26 GLU N . 25787 1 140 . 1 1 14 14 ARG H H 1 8.265 . . 1 . . . A 27 ARG H . 25787 1 141 . 1 1 14 14 ARG HA H 1 4.141 . . 1 . . . A 27 ARG HA . 25787 1 142 . 1 1 14 14 ARG HB2 H 1 1.979 . . 2 . . . A 27 ARG HB2 . 25787 1 143 . 1 1 14 14 ARG HB3 H 1 1.979 . . 2 . . . A 27 ARG HB3 . 25787 1 144 . 1 1 14 14 ARG HG2 H 1 1.837 . . 2 . . . A 27 ARG HG2 . 25787 1 145 . 1 1 14 14 ARG HG3 H 1 1.647 . . 2 . . . A 27 ARG HG3 . 25787 1 146 . 1 1 14 14 ARG HD2 H 1 2.757 . . 2 . . . A 27 ARG HD2 . 25787 1 147 . 1 1 14 14 ARG HD3 H 1 2.989 . . 2 . . . A 27 ARG HD3 . 25787 1 148 . 1 1 14 14 ARG C C 13 179.27 . . 1 . . . A 27 ARG C . 25787 1 149 . 1 1 14 14 ARG CA C 13 59.03 . . 1 . . . A 27 ARG CA . 25787 1 150 . 1 1 14 14 ARG CB C 13 30.091 . . 1 . . . A 27 ARG CB . 25787 1 151 . 1 1 14 14 ARG CG C 13 28.063 . . 1 . . . A 27 ARG CG . 25787 1 152 . 1 1 14 14 ARG CD C 13 43.037 . . 1 . . . A 27 ARG CD . 25787 1 153 . 1 1 14 14 ARG N N 15 118.785 . . 1 . . . A 27 ARG N . 25787 1 154 . 1 1 15 15 LEU H H 1 8.384 . . 1 . . . A 28 LEU H . 25787 1 155 . 1 1 15 15 LEU HA H 1 4.101 . . 1 . . . A 28 LEU HA . 25787 1 156 . 1 1 15 15 LEU HB2 H 1 0.952 . . 2 . . . A 28 LEU HB2 . 25787 1 157 . 1 1 15 15 LEU HB3 H 1 1.737 . . 2 . . . A 28 LEU HB3 . 25787 1 158 . 1 1 15 15 LEU HG H 1 1.338 . . 1 . . . A 28 LEU HG . 25787 1 159 . 1 1 15 15 LEU HD11 H 1 0.321 . . 2 . . . A 28 LEU HD11 . 25787 1 160 . 1 1 15 15 LEU HD12 H 1 0.321 . . 2 . . . A 28 LEU HD12 . 25787 1 161 . 1 1 15 15 LEU HD13 H 1 0.321 . . 2 . . . A 28 LEU HD13 . 25787 1 162 . 1 1 15 15 LEU HD21 H 1 0.446 . . 2 . . . A 28 LEU HD21 . 25787 1 163 . 1 1 15 15 LEU HD22 H 1 0.446 . . 2 . . . A 28 LEU HD22 . 25787 1 164 . 1 1 15 15 LEU HD23 H 1 0.446 . . 2 . . . A 28 LEU HD23 . 25787 1 165 . 1 1 15 15 LEU C C 13 178.766 . . 1 . . . A 28 LEU C . 25787 1 166 . 1 1 15 15 LEU CA C 13 58.589 . . 1 . . . A 28 LEU CA . 25787 1 167 . 1 1 15 15 LEU CB C 13 42.536 . . 1 . . . A 28 LEU CB . 25787 1 168 . 1 1 15 15 LEU CG C 13 26.94 . . 1 . . . A 28 LEU CG . 25787 1 169 . 1 1 15 15 LEU CD1 C 13 26.662 . . 2 . . . A 28 LEU CD1 . 25787 1 170 . 1 1 15 15 LEU CD2 C 13 24.212 . . 2 . . . A 28 LEU CD2 . 25787 1 171 . 1 1 15 15 LEU N N 15 122.113 . . 1 . . . A 28 LEU N . 25787 1 172 . 1 1 16 16 ILE H H 1 7.905 . . 1 . . . A 29 ILE H . 25787 1 173 . 1 1 16 16 ILE HA H 1 3.34 . . 1 . . . A 29 ILE HA . 25787 1 174 . 1 1 16 16 ILE HB H 1 1.868 . . 1 . . . A 29 ILE HB . 25787 1 175 . 1 1 16 16 ILE HG21 H 1 0.758 . . 2 . . . A 29 ILE HG21 . 25787 1 176 . 1 1 16 16 ILE HG22 H 1 0.758 . . 2 . . . A 29 ILE HG22 . 25787 1 177 . 1 1 16 16 ILE HG23 H 1 0.758 . . 2 . . . A 29 ILE HG23 . 25787 1 178 . 1 1 16 16 ILE HD11 H 1 0.722 . . 2 . . . A 29 ILE HD11 . 25787 1 179 . 1 1 16 16 ILE HD12 H 1 0.722 . . 2 . . . A 29 ILE HD12 . 25787 1 180 . 1 1 16 16 ILE HD13 H 1 0.722 . . 2 . . . A 29 ILE HD13 . 25787 1 181 . 1 1 16 16 ILE C C 13 177.984 . . 1 . . . A 29 ILE C . 25787 1 182 . 1 1 16 16 ILE CA C 13 66.197 . . 1 . . . A 29 ILE CA . 25787 1 183 . 1 1 16 16 ILE CB C 13 37.796 . . 1 . . . A 29 ILE CB . 25787 1 184 . 1 1 16 16 ILE CG1 C 13 30.628 . . 1 . . . A 29 ILE CG1 . 25787 1 185 . 1 1 16 16 ILE CG2 C 13 17.23 . . 1 . . . A 29 ILE CG2 . 25787 1 186 . 1 1 16 16 ILE CD1 C 13 14.147 . . 1 . . . A 29 ILE CD1 . 25787 1 187 . 1 1 16 16 ILE N N 15 117.57 . . 1 . . . A 29 ILE N . 25787 1 188 . 1 1 17 17 GLN H H 1 7.282 . . 1 . . . A 30 GLN H . 25787 1 189 . 1 1 17 17 GLN HA H 1 4.161 . . 1 . . . A 30 GLN HA . 25787 1 190 . 1 1 17 17 GLN HB2 H 1 2.199 . . 2 . . . A 30 GLN HB2 . 25787 1 191 . 1 1 17 17 GLN HB3 H 1 2.199 . . 2 . . . A 30 GLN HB3 . 25787 1 192 . 1 1 17 17 GLN HG2 H 1 2.429 . . 2 . . . A 30 GLN HG2 . 25787 1 193 . 1 1 17 17 GLN HG3 H 1 2.551 . . 2 . . . A 30 GLN HG3 . 25787 1 194 . 1 1 17 17 GLN C C 13 179.376 . . 1 . . . A 30 GLN C . 25787 1 195 . 1 1 17 17 GLN CA C 13 58.432 . . 1 . . . A 30 GLN CA . 25787 1 196 . 1 1 17 17 GLN CB C 13 28.722 . . 1 . . . A 30 GLN CB . 25787 1 197 . 1 1 17 17 GLN CG C 13 33.619 . . 1 . . . A 30 GLN CG . 25787 1 198 . 1 1 17 17 GLN N N 15 116.386 . . 1 . . . A 30 GLN N . 25787 1 199 . 1 1 18 18 GLU H H 1 8.811 . . 1 . . . A 31 GLU H . 25787 1 200 . 1 1 18 18 GLU HA H 1 4.03 . . 1 . . . A 31 GLU HA . 25787 1 201 . 1 1 18 18 GLU HB2 H 1 2.117 . . 2 . . . A 31 GLU HB2 . 25787 1 202 . 1 1 18 18 GLU HB3 H 1 2.117 . . 2 . . . A 31 GLU HB3 . 25787 1 203 . 1 1 18 18 GLU HG2 H 1 2.449 . . 2 . . . A 31 GLU HG2 . 25787 1 204 . 1 1 18 18 GLU HG3 H 1 2.231 . . 2 . . . A 31 GLU HG3 . 25787 1 205 . 1 1 18 18 GLU C C 13 178.395 . . 1 . . . A 31 GLU C . 25787 1 206 . 1 1 18 18 GLU CA C 13 59.393 . . 1 . . . A 31 GLU CA . 25787 1 207 . 1 1 18 18 GLU CB C 13 30.477 . . 1 . . . A 31 GLU CB . 25787 1 208 . 1 1 18 18 GLU CG C 13 36.662 . . 1 . . . A 31 GLU CG . 25787 1 209 . 1 1 18 18 GLU N N 15 120.289 . . 1 . . . A 31 GLU N . 25787 1 210 . 1 1 19 19 LEU H H 1 8.104 . . 1 . . . A 32 LEU H . 25787 1 211 . 1 1 19 19 LEU HA H 1 4.382 . . 1 . . . A 32 LEU HA . 25787 1 212 . 1 1 19 19 LEU HB2 H 1 1.772 . . 2 . . . A 32 LEU HB2 . 25787 1 213 . 1 1 19 19 LEU HB3 H 1 1.693 . . 2 . . . A 32 LEU HB3 . 25787 1 214 . 1 1 19 19 LEU HG H 1 1.511 . . 1 . . . A 32 LEU HG . 25787 1 215 . 1 1 19 19 LEU HD11 H 1 0.688 . . 2 . . . A 32 LEU HD11 . 25787 1 216 . 1 1 19 19 LEU HD12 H 1 0.688 . . 2 . . . A 32 LEU HD12 . 25787 1 217 . 1 1 19 19 LEU HD13 H 1 0.688 . . 2 . . . A 32 LEU HD13 . 25787 1 218 . 1 1 19 19 LEU HD21 H 1 0.678 . . 2 . . . A 32 LEU HD21 . 25787 1 219 . 1 1 19 19 LEU HD22 H 1 0.678 . . 2 . . . A 32 LEU HD22 . 25787 1 220 . 1 1 19 19 LEU HD23 H 1 0.678 . . 2 . . . A 32 LEU HD23 . 25787 1 221 . 1 1 19 19 LEU C C 13 176.138 . . 1 . . . A 32 LEU C . 25787 1 222 . 1 1 19 19 LEU CA C 13 54.115 . . 1 . . . A 32 LEU CA . 25787 1 223 . 1 1 19 19 LEU CB C 13 41.35 . . 1 . . . A 32 LEU CB . 25787 1 224 . 1 1 19 19 LEU CD1 C 13 21.576 . . 2 . . . A 32 LEU CD1 . 25787 1 225 . 1 1 19 19 LEU CD2 C 13 26.066 . . 2 . . . A 32 LEU CD2 . 25787 1 226 . 1 1 19 19 LEU N N 15 115.14 . . 1 . . . A 32 LEU N . 25787 1 227 . 1 1 20 20 ASN H H 1 7.79 . . 1 . . . A 33 ASN H . 25787 1 228 . 1 1 20 20 ASN HA H 1 4.451 . . 1 . . . A 33 ASN HA . 25787 1 229 . 1 1 20 20 ASN HB2 H 1 2.743 . . 2 . . . A 33 ASN HB2 . 25787 1 230 . 1 1 20 20 ASN HB3 H 1 3.151 . . 2 . . . A 33 ASN HB3 . 25787 1 231 . 1 1 20 20 ASN C C 13 174.288 . . 1 . . . A 33 ASN C . 25787 1 232 . 1 1 20 20 ASN CA C 13 53.952 . . 1 . . . A 33 ASN CA . 25787 1 233 . 1 1 20 20 ASN CB C 13 36.926 . . 1 . . . A 33 ASN CB . 25787 1 234 . 1 1 20 20 ASN N N 15 116.74 . . 1 . . . A 33 ASN N . 25787 1 235 . 1 1 21 21 LEU H H 1 7.743 . . 1 . . . A 34 LEU H . 25787 1 236 . 1 1 21 21 LEU HA H 1 4.807 . . 1 . . . A 34 LEU HA . 25787 1 237 . 1 1 21 21 LEU HB2 H 1 1.425 . . 2 . . . A 34 LEU HB2 . 25787 1 238 . 1 1 21 21 LEU HB3 H 1 1.537 . . 2 . . . A 34 LEU HB3 . 25787 1 239 . 1 1 21 21 LEU HD11 H 1 0.71 . . 2 . . . A 34 LEU HD11 . 25787 1 240 . 1 1 21 21 LEU HD12 H 1 0.71 . . 2 . . . A 34 LEU HD12 . 25787 1 241 . 1 1 21 21 LEU HD13 H 1 0.71 . . 2 . . . A 34 LEU HD13 . 25787 1 242 . 1 1 21 21 LEU HD21 H 1 0.803 . . 2 . . . A 34 LEU HD21 . 25787 1 243 . 1 1 21 21 LEU HD22 H 1 0.803 . . 2 . . . A 34 LEU HD22 . 25787 1 244 . 1 1 21 21 LEU HD23 H 1 0.803 . . 2 . . . A 34 LEU HD23 . 25787 1 245 . 1 1 21 21 LEU C C 13 176.54 . . 1 . . . A 34 LEU C . 25787 1 246 . 1 1 21 21 LEU CA C 13 53.113 . . 1 . . . A 34 LEU CA . 25787 1 247 . 1 1 21 21 LEU CB C 13 44.723 . . 1 . . . A 34 LEU CB . 25787 1 248 . 1 1 21 21 LEU CG C 13 26.614 . . 1 . . . A 34 LEU CG . 25787 1 249 . 1 1 21 21 LEU CD1 C 13 26.954 . . 2 . . . A 34 LEU CD1 . 25787 1 250 . 1 1 21 21 LEU CD2 C 13 22.477 . . 2 . . . A 34 LEU CD2 . 25787 1 251 . 1 1 21 21 LEU N N 15 117.167 . . 1 . . . A 34 LEU N . 25787 1 252 . 1 1 22 22 THR H H 1 7.991 . . 1 . . . A 35 THR H . 25787 1 253 . 1 1 22 22 THR HA H 1 4.806 . . 1 . . . A 35 THR HA . 25787 1 254 . 1 1 22 22 THR HB H 1 4.564 . . 1 . . . A 35 THR HB . 25787 1 255 . 1 1 22 22 THR HG21 H 1 1.251 . . 2 . . . A 35 THR HG21 . 25787 1 256 . 1 1 22 22 THR HG22 H 1 1.251 . . 2 . . . A 35 THR HG22 . 25787 1 257 . 1 1 22 22 THR HG23 H 1 1.251 . . 2 . . . A 35 THR HG23 . 25787 1 258 . 1 1 22 22 THR CA C 13 59.532 . . 1 . . . A 35 THR CA . 25787 1 259 . 1 1 22 22 THR CB C 13 68.634 . . 1 . . . A 35 THR CB . 25787 1 260 . 1 1 22 22 THR CG2 C 13 21.759 . . 1 . . . A 35 THR CG2 . 25787 1 261 . 1 1 22 22 THR N N 15 110.801 . . 1 . . . A 35 THR N . 25787 1 262 . 1 1 23 23 PRO HA H 1 4.077 . . 1 . . . A 36 PRO HA . 25787 1 263 . 1 1 23 23 PRO HB2 H 1 2.378 . . 2 . . . A 36 PRO HB2 . 25787 1 264 . 1 1 23 23 PRO HB3 H 1 1.935 . . 2 . . . A 36 PRO HB3 . 25787 1 265 . 1 1 23 23 PRO HG2 H 1 2.216 . . 2 . . . A 36 PRO HG2 . 25787 1 266 . 1 1 23 23 PRO HG3 H 1 2.016 . . 2 . . . A 36 PRO HG3 . 25787 1 267 . 1 1 23 23 PRO HD2 H 1 3.875 . . 2 . . . A 36 PRO HD2 . 25787 1 268 . 1 1 23 23 PRO HD3 H 1 3.875 . . 2 . . . A 36 PRO HD3 . 25787 1 269 . 1 1 23 23 PRO CA C 13 65.653 . . 1 . . . A 36 PRO CA . 25787 1 270 . 1 1 23 23 PRO CB C 13 31.762 . . 1 . . . A 36 PRO CB . 25787 1 271 . 1 1 23 23 PRO CG C 13 27.782 . . 1 . . . A 36 PRO CG . 25787 1 272 . 1 1 23 23 PRO CD C 13 50.23 . . 1 . . . A 36 PRO CD . 25787 1 273 . 1 1 24 24 GLN H H 1 7.998 . . 1 . . . A 37 GLN H . 25787 1 274 . 1 1 24 24 GLN HA H 1 4.097 . . 1 . . . A 37 GLN HA . 25787 1 275 . 1 1 24 24 GLN HB2 H 1 2.043 . . 2 . . . A 37 GLN HB2 . 25787 1 276 . 1 1 24 24 GLN HB3 H 1 2.043 . . 2 . . . A 37 GLN HB3 . 25787 1 277 . 1 1 24 24 GLN HG2 H 1 2.39 . . 2 . . . A 37 GLN HG2 . 25787 1 278 . 1 1 24 24 GLN HG3 H 1 2.483 . . 2 . . . A 37 GLN HG3 . 25787 1 279 . 1 1 24 24 GLN CA C 13 57.896 . . 1 . . . A 37 GLN CA . 25787 1 280 . 1 1 24 24 GLN CB C 13 27.971 . . 1 . . . A 37 GLN CB . 25787 1 281 . 1 1 24 24 GLN CG C 13 34.244 . . 1 . . . A 37 GLN CG . 25787 1 282 . 1 1 24 24 GLN N N 15 112.861 . . 1 . . . A 37 GLN N . 25787 1 283 . 1 1 25 25 GLN H H 1 7.654 . . 1 . . . A 38 GLN H . 25787 1 284 . 1 1 25 25 GLN HA H 1 4.184 . . 1 . . . A 38 GLN HA . 25787 1 285 . 1 1 25 25 GLN HB2 H 1 2.153 . . 2 . . . A 38 GLN HB2 . 25787 1 286 . 1 1 25 25 GLN HB3 H 1 2.153 . . 2 . . . A 38 GLN HB3 . 25787 1 287 . 1 1 25 25 GLN HG2 H 1 2.358 . . 2 . . . A 38 GLN HG2 . 25787 1 288 . 1 1 25 25 GLN HG3 H 1 2.358 . . 2 . . . A 38 GLN HG3 . 25787 1 289 . 1 1 25 25 GLN C C 13 175.595 . . 1 . . . A 38 GLN C . 25787 1 290 . 1 1 25 25 GLN CA C 13 56.42 . . 1 . . . A 38 GLN CA . 25787 1 291 . 1 1 25 25 GLN CB C 13 31.149 . . 1 . . . A 38 GLN CB . 25787 1 292 . 1 1 25 25 GLN CG C 13 34.691 . . 1 . . . A 38 GLN CG . 25787 1 293 . 1 1 25 25 GLN N N 15 116.463 . . 1 . . . A 38 GLN N . 25787 1 294 . 1 1 26 26 LEU H H 1 7.268 . . 1 . . . A 39 LEU H . 25787 1 295 . 1 1 26 26 LEU HA H 1 4.379 . . 1 . . . A 39 LEU HA . 25787 1 296 . 1 1 26 26 LEU HB2 H 1 1.72 . . 2 . . . A 39 LEU HB2 . 25787 1 297 . 1 1 26 26 LEU HB3 H 1 1.001 . . 2 . . . A 39 LEU HB3 . 25787 1 298 . 1 1 26 26 LEU HG H 1 1.255 . . 1 . . . A 39 LEU HG . 25787 1 299 . 1 1 26 26 LEU HD11 H 1 0.634 . . 2 . . . A 39 LEU HD11 . 25787 1 300 . 1 1 26 26 LEU HD12 H 1 0.634 . . 2 . . . A 39 LEU HD12 . 25787 1 301 . 1 1 26 26 LEU HD13 H 1 0.634 . . 2 . . . A 39 LEU HD13 . 25787 1 302 . 1 1 26 26 LEU HD21 H 1 0.641 . . 2 . . . A 39 LEU HD21 . 25787 1 303 . 1 1 26 26 LEU HD22 H 1 0.641 . . 2 . . . A 39 LEU HD22 . 25787 1 304 . 1 1 26 26 LEU HD23 H 1 0.641 . . 2 . . . A 39 LEU HD23 . 25787 1 305 . 1 1 26 26 LEU CA C 13 53.979 . . 1 . . . A 39 LEU CA . 25787 1 306 . 1 1 26 26 LEU CB C 13 41.823 . . 1 . . . A 39 LEU CB . 25787 1 307 . 1 1 26 26 LEU CG C 13 26.879 . . 1 . . . A 39 LEU CG . 25787 1 308 . 1 1 26 26 LEU CD1 C 13 26.458 . . 2 . . . A 39 LEU CD1 . 25787 1 309 . 1 1 26 26 LEU CD2 C 13 22.995 . . 2 . . . A 39 LEU CD2 . 25787 1 310 . 1 1 26 26 LEU N N 15 120.715 . . 1 . . . A 39 LEU N . 25787 1 311 . 1 1 27 27 HIS H H 1 8.17 . . 1 . . . A 40 HIS H . 25787 1 312 . 1 1 27 27 HIS HA H 1 4.83 . . 1 . . . A 40 HIS HA . 25787 1 313 . 1 1 27 27 HIS HB2 H 1 3.263 . . 2 . . . A 40 HIS HB2 . 25787 1 314 . 1 1 27 27 HIS HB3 H 1 3.156 . . 2 . . . A 40 HIS HB3 . 25787 1 315 . 1 1 27 27 HIS HE1 H 1 8.073 . . 1 . . . A 40 HIS HE1 . 25787 1 316 . 1 1 27 27 HIS CA C 13 54.768 . . 1 . . . A 40 HIS CA . 25787 1 317 . 1 1 27 27 HIS CB C 13 31.33 . . 1 . . . A 40 HIS CB . 25787 1 318 . 1 1 27 27 HIS CE1 C 13 137.492 . . 1 . . . A 40 HIS CE1 . 25787 1 319 . 1 1 27 27 HIS N N 15 124.732 . . 1 . . . A 40 HIS N . 25787 1 320 . 1 1 29 29 GLU H H 1 8.805 . . 1 . . . A 42 GLU H . 25787 1 321 . 1 1 29 29 GLU HA H 1 4.543 . . 1 . . . A 42 GLU HA . 25787 1 322 . 1 1 29 29 GLU HB2 H 1 2.248 . . 2 . . . A 42 GLU HB2 . 25787 1 323 . 1 1 29 29 GLU HB3 H 1 1.908 . . 2 . . . A 42 GLU HB3 . 25787 1 324 . 1 1 29 29 GLU HG2 H 1 1.91 . . 2 . . . A 42 GLU HG2 . 25787 1 325 . 1 1 29 29 GLU HG3 H 1 1.91 . . 2 . . . A 42 GLU HG3 . 25787 1 326 . 1 1 29 29 GLU CA C 13 55.317 . . 1 . . . A 42 GLU CA . 25787 1 327 . 1 1 29 29 GLU CB C 13 29.196 . . 1 . . . A 42 GLU CB . 25787 1 328 . 1 1 29 29 GLU CG C 13 36.047 . . 1 . . . A 42 GLU CG . 25787 1 329 . 1 1 29 29 GLU N N 15 113.74 . . 1 . . . A 42 GLU N . 25787 1 330 . 1 1 30 30 SER H H 1 7.472 . . 1 . . . A 43 SER H . 25787 1 331 . 1 1 30 30 SER HA H 1 4.088 . . 1 . . . A 43 SER HA . 25787 1 332 . 1 1 30 30 SER HB2 H 1 3.724 . . 2 . . . A 43 SER HB2 . 25787 1 333 . 1 1 30 30 SER HB3 H 1 3.64 . . 2 . . . A 43 SER HB3 . 25787 1 334 . 1 1 30 30 SER CA C 13 60.206 . . 1 . . . A 43 SER CA . 25787 1 335 . 1 1 30 30 SER CB C 13 62.807 . . 1 . . . A 43 SER CB . 25787 1 336 . 1 1 30 30 SER N N 15 118.02 . . 1 . . . A 43 SER N . 25787 1 337 . 1 1 31 31 ASN H H 1 8.8 . . 1 . . . A 44 ASN H . 25787 1 338 . 1 1 31 31 ASN HA H 1 4.394 . . 1 . . . A 44 ASN HA . 25787 1 339 . 1 1 31 31 ASN HB2 H 1 2.815 . . 2 . . . A 44 ASN HB2 . 25787 1 340 . 1 1 31 31 ASN HB3 H 1 2.716 . . 2 . . . A 44 ASN HB3 . 25787 1 341 . 1 1 31 31 ASN C C 13 176.885 . . 1 . . . A 44 ASN C . 25787 1 342 . 1 1 31 31 ASN CA C 13 54.003 . . 1 . . . A 44 ASN CA . 25787 1 343 . 1 1 31 31 ASN CB C 13 38.449 . . 1 . . . A 44 ASN CB . 25787 1 344 . 1 1 31 31 ASN N N 15 123.274 . . 1 . . . A 44 ASN N . 25787 1 345 . 1 1 32 32 LEU H H 1 9.382 . . 1 . . . A 45 LEU H . 25787 1 346 . 1 1 32 32 LEU HA H 1 3.745 . . 1 . . . A 45 LEU HA . 25787 1 347 . 1 1 32 32 LEU HB2 H 1 1.101 . . 2 . . . A 45 LEU HB2 . 25787 1 348 . 1 1 32 32 LEU HB3 H 1 1.026 . . 2 . . . A 45 LEU HB3 . 25787 1 349 . 1 1 32 32 LEU HG H 1 1.379 . . 1 . . . A 45 LEU HG . 25787 1 350 . 1 1 32 32 LEU HD11 H 1 0.4 . . 2 . . . A 45 LEU HD11 . 25787 1 351 . 1 1 32 32 LEU HD12 H 1 0.4 . . 2 . . . A 45 LEU HD12 . 25787 1 352 . 1 1 32 32 LEU HD13 H 1 0.4 . . 2 . . . A 45 LEU HD13 . 25787 1 353 . 1 1 32 32 LEU HD21 H 1 -0.618 . . 2 . . . A 45 LEU HD21 . 25787 1 354 . 1 1 32 32 LEU HD22 H 1 -0.618 . . 2 . . . A 45 LEU HD22 . 25787 1 355 . 1 1 32 32 LEU HD23 H 1 -0.618 . . 2 . . . A 45 LEU HD23 . 25787 1 356 . 1 1 32 32 LEU CA C 13 57.144 . . 1 . . . A 45 LEU CA . 25787 1 357 . 1 1 32 32 LEU CB C 13 42.295 . . 1 . . . A 45 LEU CB . 25787 1 358 . 1 1 32 32 LEU CG C 13 26.405 . . 1 . . . A 45 LEU CG . 25787 1 359 . 1 1 32 32 LEU CD1 C 13 22.645 . . 2 . . . A 45 LEU CD1 . 25787 1 360 . 1 1 32 32 LEU CD2 C 13 23.71 . . 2 . . . A 45 LEU CD2 . 25787 1 361 . 1 1 32 32 LEU N N 15 128.761 . . 1 . . . A 45 LEU N . 25787 1 362 . 1 1 33 33 ILE H H 1 7.672 . . 1 . . . A 46 ILE H . 25787 1 363 . 1 1 33 33 ILE HA H 1 4.263 . . 1 . . . A 46 ILE HA . 25787 1 364 . 1 1 33 33 ILE HB H 1 2.222 . . 1 . . . A 46 ILE HB . 25787 1 365 . 1 1 33 33 ILE HG12 H 1 1.397 . . 2 . . . A 46 ILE HG12 . 25787 1 366 . 1 1 33 33 ILE HG13 H 1 1.54 . . 2 . . . A 46 ILE HG13 . 25787 1 367 . 1 1 33 33 ILE HG21 H 1 1.001 . . 2 . . . A 46 ILE HG21 . 25787 1 368 . 1 1 33 33 ILE HG22 H 1 1.001 . . 2 . . . A 46 ILE HG22 . 25787 1 369 . 1 1 33 33 ILE HG23 H 1 1.001 . . 2 . . . A 46 ILE HG23 . 25787 1 370 . 1 1 33 33 ILE HD11 H 1 0.856 . . 2 . . . A 46 ILE HD11 . 25787 1 371 . 1 1 33 33 ILE HD12 H 1 0.856 . . 2 . . . A 46 ILE HD12 . 25787 1 372 . 1 1 33 33 ILE HD13 H 1 0.856 . . 2 . . . A 46 ILE HD13 . 25787 1 373 . 1 1 33 33 ILE C C 13 180.905 . . 1 . . . A 46 ILE C . 25787 1 374 . 1 1 33 33 ILE CA C 13 63.686 . . 1 . . . A 46 ILE CA . 25787 1 375 . 1 1 33 33 ILE CB C 13 36.706 . . 1 . . . A 46 ILE CB . 25787 1 376 . 1 1 33 33 ILE CG1 C 13 28.032 . . 1 . . . A 46 ILE CG1 . 25787 1 377 . 1 1 33 33 ILE CG2 C 13 16.843 . . 1 . . . A 46 ILE CG2 . 25787 1 378 . 1 1 33 33 ILE CD1 C 13 12.474 . . 1 . . . A 46 ILE CD1 . 25787 1 379 . 1 1 33 33 ILE N N 15 119.381 . . 1 . . . A 46 ILE N . 25787 1 380 . 1 1 34 34 GLN H H 1 8.157 . . 1 . . . A 47 GLN H . 25787 1 381 . 1 1 34 34 GLN HA H 1 4.003 . . 1 . . . A 47 GLN HA . 25787 1 382 . 1 1 34 34 GLN HB2 H 1 2.151 . . 2 . . . A 47 GLN HB2 . 25787 1 383 . 1 1 34 34 GLN HB3 H 1 1.955 . . 2 . . . A 47 GLN HB3 . 25787 1 384 . 1 1 34 34 GLN HG2 H 1 2.393 . . 2 . . . A 47 GLN HG2 . 25787 1 385 . 1 1 34 34 GLN HG3 H 1 2.393 . . 2 . . . A 47 GLN HG3 . 25787 1 386 . 1 1 34 34 GLN C C 13 177.706 . . 1 . . . A 47 GLN C . 25787 1 387 . 1 1 34 34 GLN CA C 13 58.241 . . 1 . . . A 47 GLN CA . 25787 1 388 . 1 1 34 34 GLN CB C 13 28.03 . . 1 . . . A 47 GLN CB . 25787 1 389 . 1 1 34 34 GLN CG C 13 34.056 . . 1 . . . A 47 GLN CG . 25787 1 390 . 1 1 34 34 GLN N N 15 121.8 . . 1 . . . A 47 GLN N . 25787 1 391 . 1 1 35 35 ALA H H 1 7.441 . . 1 . . . A 48 ALA H . 25787 1 392 . 1 1 35 35 ALA HA H 1 4.267 . . 1 . . . A 48 ALA HA . 25787 1 393 . 1 1 35 35 ALA HB1 H 1 1.41 . . 2 . . . A 48 ALA HB1 . 25787 1 394 . 1 1 35 35 ALA HB2 H 1 1.41 . . 2 . . . A 48 ALA HB2 . 25787 1 395 . 1 1 35 35 ALA HB3 H 1 1.41 . . 2 . . . A 48 ALA HB3 . 25787 1 396 . 1 1 35 35 ALA C C 13 176.646 . . 1 . . . A 48 ALA C . 25787 1 397 . 1 1 35 35 ALA CA C 13 52.724 . . 1 . . . A 48 ALA CA . 25787 1 398 . 1 1 35 35 ALA CB C 13 18.615 . . 1 . . . A 48 ALA CB . 25787 1 399 . 1 1 35 35 ALA N N 15 117.705 . . 1 . . . A 48 ALA N . 25787 1 400 . 1 1 36 36 GLY H H 1 7.459 . . 1 . . . A 49 GLY H . 25787 1 401 . 1 1 36 36 GLY HA2 H 1 3.707 . . 2 . . . A 49 GLY HA2 . 25787 1 402 . 1 1 36 36 GLY HA3 H 1 4.567 . . 2 . . . A 49 GLY HA3 . 25787 1 403 . 1 1 36 36 GLY C C 13 174.493 . . 1 . . . A 49 GLY C . 25787 1 404 . 1 1 36 36 GLY CA C 13 44.972 . . 1 . . . A 49 GLY CA . 25787 1 405 . 1 1 36 36 GLY N N 15 102.97 . . 1 . . . A 49 GLY N . 25787 1 406 . 1 1 37 37 LEU H H 1 8.543 . . 1 . . . A 50 LEU H . 25787 1 407 . 1 1 37 37 LEU HA H 1 4.251 . . 1 . . . A 50 LEU HA . 25787 1 408 . 1 1 37 37 LEU HB2 H 1 1.494 . . 2 . . . A 50 LEU HB2 . 25787 1 409 . 1 1 37 37 LEU HB3 H 1 1.494 . . 2 . . . A 50 LEU HB3 . 25787 1 410 . 1 1 37 37 LEU HG H 1 1.76 . . 1 . . . A 50 LEU HG . 25787 1 411 . 1 1 37 37 LEU HD11 H 1 0.862 . . 2 . . . A 50 LEU HD11 . 25787 1 412 . 1 1 37 37 LEU HD12 H 1 0.862 . . 2 . . . A 50 LEU HD12 . 25787 1 413 . 1 1 37 37 LEU HD13 H 1 0.862 . . 2 . . . A 50 LEU HD13 . 25787 1 414 . 1 1 37 37 LEU HD21 H 1 0.969 . . 2 . . . A 50 LEU HD21 . 25787 1 415 . 1 1 37 37 LEU HD22 H 1 0.969 . . 2 . . . A 50 LEU HD22 . 25787 1 416 . 1 1 37 37 LEU HD23 H 1 0.969 . . 2 . . . A 50 LEU HD23 . 25787 1 417 . 1 1 37 37 LEU C C 13 173.497 . . 1 . . . A 50 LEU C . 25787 1 418 . 1 1 37 37 LEU CA C 13 56.214 . . 1 . . . A 50 LEU CA . 25787 1 419 . 1 1 37 37 LEU CB C 13 41.778 . . 1 . . . A 50 LEU CB . 25787 1 420 . 1 1 37 37 LEU CD1 C 13 26.723 . . 2 . . . A 50 LEU CD1 . 25787 1 421 . 1 1 37 37 LEU CD2 C 13 26.931 . . 2 . . . A 50 LEU CD2 . 25787 1 422 . 1 1 37 37 LEU N N 15 123.062 . . 1 . . . A 50 LEU N . 25787 1 423 . 1 1 38 38 ASP H H 1 7.377 . . 1 . . . A 51 ASP H . 25787 1 424 . 1 1 38 38 ASP HA H 1 4.872 . . 1 . . . A 51 ASP HA . 25787 1 425 . 1 1 38 38 ASP HB2 H 1 2.782 . . 2 . . . A 51 ASP HB2 . 25787 1 426 . 1 1 38 38 ASP HB3 H 1 3.214 . . 2 . . . A 51 ASP HB3 . 25787 1 427 . 1 1 38 38 ASP C C 13 176.23 . . 1 . . . A 51 ASP C . 25787 1 428 . 1 1 38 38 ASP CA C 13 52.208 . . 1 . . . A 51 ASP CA . 25787 1 429 . 1 1 38 38 ASP CB C 13 42.248 . . 1 . . . A 51 ASP CB . 25787 1 430 . 1 1 38 38 ASP N N 15 123.093 . . 1 . . . A 51 ASP N . 25787 1 431 . 1 1 39 39 4HJ C C 13 176.643 . . 1 . . . A 52 4HJ C . 25787 1 432 . 1 1 39 39 4HJ CA C 13 60.898 . . 1 . . . A 52 4HJ CA . 25787 1 433 . 1 1 39 39 4HJ CAA C 13 139.025 . . 1 . . . A 52 4HJ CAA . 25787 1 434 . 1 1 39 39 4HJ CB C 13 67.836 . . 1 . . . A 52 4HJ CB . 25787 1 435 . 1 1 39 39 4HJ CJ C 13 73.754 . . 1 . . . A 52 4HJ CJ . 25787 1 436 . 1 1 39 39 4HJ CL1 C 13 23.086 . . 2 . . . A 52 4HJ CL1 . 25787 1 437 . 1 1 39 39 4HJ CL2 C 13 21.835 . . 2 . . . A 52 4HJ CL2 . 25787 1 438 . 1 1 39 39 4HJ CL3 C 13 77.045 . . 1 . . . A 52 4HJ CL3 . 25787 1 439 . 1 1 39 39 4HJ CM C 13 177.338 . . 1 . . . A 52 4HJ CM . 25787 1 440 . 1 1 39 39 4HJ CO C 13 37.959 . . 1 . . . A 52 4HJ CO . 25787 1 441 . 1 1 39 39 4HJ CP C 13 37.961 . . 1 . . . A 52 4HJ CP . 25787 1 442 . 1 1 39 39 4HJ CR C 13 176.710 . . 1 . . . A 52 4HJ CR . 25787 1 443 . 1 1 39 39 4HJ CS C 13 40.999 . . 1 . . . A 52 4HJ CS . 25787 1 444 . 1 1 39 39 4HJ CT C 13 31.029 . . 1 . . . A 52 4HJ CT . 25787 1 445 . 1 1 39 39 4HJ CY2 C 13 131.827 . . 1 . . . A 52 4HJ CY2 . 25787 1 446 . 1 1 39 39 4HJ CZ1 C 13 120.156 . . 1 . . . A 52 4HJ CZ1 . 25787 1 447 . 1 1 39 39 4HJ CZ2 C 13 122.547 . . 1 . . . A 52 4HJ CZ2 . 25787 1 448 . 1 1 39 39 4HJ H H 1 8.968 . . 1 . . . A 52 4HJ H . 25787 1 449 . 1 1 39 39 4HJ HA H 1 4.001 . . 1 . . . A 52 4HJ HA . 25787 1 450 . 1 1 39 39 4HJ HAA H 1 7.522 . . 1 . . . A 52 4HJ HAA . 25787 1 451 . 1 1 39 39 4HJ HB2 H 1 4.264 . . 2 . . . A 52 4HJ HB2 . 25787 1 452 . 1 1 39 39 4HJ HB3 H 1 4.224 . . 2 . . . A 52 4HJ HB3 . 25787 1 453 . 1 1 39 39 4HJ HJ2 H 1 3.25 . . 2 . . . A 52 4HJ HJ2 . 25787 1 454 . 1 1 39 39 4HJ HJ3 H 1 3.662 . . 2 . . . A 52 4HJ HJ3 . 25787 1 455 . 1 1 39 39 4HJ HL1 H 1 0.814 . . 2 . . . A 52 4HJ HL1 . 25787 1 456 . 1 1 39 39 4HJ HL2 H 1 0.768 . . 2 . . . A 52 4HJ HL2 . 25787 1 457 . 1 1 39 39 4HJ HL3 H 1 3.911 . . 1 . . . A 52 4HJ HL3 . 25787 1 458 . 1 1 39 39 4HJ HN H 1 7.850 . . 1 . . . A 52 4HJ HN . 25787 1 459 . 1 1 39 39 4HJ HO H 1 3.442 . . 1 . . . A 52 4HJ HO . 25787 1 460 . 1 1 39 39 4HJ HP H 1 2.447 . . 1 . . . A 52 4HJ HP . 25787 1 461 . 1 1 39 39 4HJ HR H 1 8.221 . . 1 . . . A 52 4HJ HR . 25787 1 462 . 1 1 39 39 4HJ HS H 1 3.371 . . 1 . . . A 52 4HJ HS . 25787 1 463 . 1 1 39 39 4HJ HT2 H 1 3.042 . . 2 . . . A 52 4HJ HT2 . 25787 1 464 . 1 1 39 39 4HJ HT3 H 1 2.969 . . 2 . . . A 52 4HJ HT3 . 25787 1 465 . 1 1 39 39 4HJ HY2 H 1 7.722 . . 1 . . . A 52 4HJ HY2 . 25787 1 466 . 1 1 39 39 4HJ HZ1 H 1 6.898 . . 1 . . . A 52 4HJ HZ1 . 25787 1 467 . 1 1 39 39 4HJ HZ2 H 1 6.912 . . 1 . . . A 52 4HJ HZ2 . 25787 1 468 . 1 1 39 39 4HJ N N 15 113.882 . . 1 . . . A 52 4HJ N . 25787 1 469 . 1 1 39 39 4HJ NN N 15 119.485 . . 1 . . . A 52 4HJ NN . 25787 1 470 . 1 1 39 39 4HJ NR N 15 123.070 . . 1 . . . A 52 4HJ NR . 25787 1 471 . 1 1 40 40 ILE H H 1 7.623 . . 1 . . . A 53 ILE H . 25787 1 472 . 1 1 40 40 ILE HA H 1 3.847 . . 1 . . . A 53 ILE HA . 25787 1 473 . 1 1 40 40 ILE HB H 1 2.122 . . 1 . . . A 53 ILE HB . 25787 1 474 . 1 1 40 40 ILE HG12 H 1 1.646 . . 2 . . . A 53 ILE HG12 . 25787 1 475 . 1 1 40 40 ILE HG13 H 1 1.245 . . 2 . . . A 53 ILE HG13 . 25787 1 476 . 1 1 40 40 ILE HG21 H 1 0.907 . . 2 . . . A 53 ILE HG21 . 25787 1 477 . 1 1 40 40 ILE HG22 H 1 0.907 . . 2 . . . A 53 ILE HG22 . 25787 1 478 . 1 1 40 40 ILE HG23 H 1 0.907 . . 2 . . . A 53 ILE HG23 . 25787 1 479 . 1 1 40 40 ILE HD11 H 1 0.892 . . 2 . . . A 53 ILE HD11 . 25787 1 480 . 1 1 40 40 ILE HD12 H 1 0.892 . . 2 . . . A 53 ILE HD12 . 25787 1 481 . 1 1 40 40 ILE HD13 H 1 0.892 . . 2 . . . A 53 ILE HD13 . 25787 1 482 . 1 1 40 40 ILE C C 13 179.524 . . 1 . . . A 53 ILE C . 25787 1 483 . 1 1 40 40 ILE CA C 13 64.365 . . 1 . . . A 53 ILE CA . 25787 1 484 . 1 1 40 40 ILE CB C 13 37.098 . . 1 . . . A 53 ILE CB . 25787 1 485 . 1 1 40 40 ILE CG1 C 13 28.755 . . 1 . . . A 53 ILE CG1 . 25787 1 486 . 1 1 40 40 ILE CG2 C 13 17.304 . . 1 . . . A 53 ILE CG2 . 25787 1 487 . 1 1 40 40 ILE CD1 C 13 12.426 . . 1 . . . A 53 ILE CD1 . 25787 1 488 . 1 1 40 40 ILE N N 15 123.399 . . 1 . . . A 53 ILE N . 25787 1 489 . 1 1 41 41 ARG H H 1 8.456 . . 1 . . . A 54 ARG H . 25787 1 490 . 1 1 41 41 ARG HA H 1 4.091 . . 1 . . . A 54 ARG HA . 25787 1 491 . 1 1 41 41 ARG HB2 H 1 1.974 . . 2 . . . A 54 ARG HB2 . 25787 1 492 . 1 1 41 41 ARG HB3 H 1 1.974 . . 2 . . . A 54 ARG HB3 . 25787 1 493 . 1 1 41 41 ARG HG2 H 1 1.769 . . 2 . . . A 54 ARG HG2 . 25787 1 494 . 1 1 41 41 ARG HG3 H 1 1.769 . . 2 . . . A 54 ARG HG3 . 25787 1 495 . 1 1 41 41 ARG HD2 H 1 3.293 . . 2 . . . A 54 ARG HD2 . 25787 1 496 . 1 1 41 41 ARG HD3 H 1 3.293 . . 2 . . . A 54 ARG HD3 . 25787 1 497 . 1 1 41 41 ARG C C 13 179.604 . . 1 . . . A 54 ARG C . 25787 1 498 . 1 1 41 41 ARG CA C 13 59.59 . . 1 . . . A 54 ARG CA . 25787 1 499 . 1 1 41 41 ARG CB C 13 30.619 . . 1 . . . A 54 ARG CB . 25787 1 500 . 1 1 41 41 ARG CG C 13 28.829 . . 1 . . . A 54 ARG CG . 25787 1 501 . 1 1 41 41 ARG CD C 13 43.09 . . 1 . . . A 54 ARG CD . 25787 1 502 . 1 1 41 41 ARG N N 15 121.206 . . 1 . . . A 54 ARG N . 25787 1 503 . 1 1 42 42 LEU H H 1 9.057 . . 1 . . . A 55 LEU H . 25787 1 504 . 1 1 42 42 LEU HA H 1 4.39 . . 1 . . . A 55 LEU HA . 25787 1 505 . 1 1 42 42 LEU HB2 H 1 1.857 . . 2 . . . A 55 LEU HB2 . 25787 1 506 . 1 1 42 42 LEU HB3 H 1 1.857 . . 2 . . . A 55 LEU HB3 . 25787 1 507 . 1 1 42 42 LEU HG H 1 1.671 . . 1 . . . A 55 LEU HG . 25787 1 508 . 1 1 42 42 LEU HD11 H 1 1.016 . . 2 . . . A 55 LEU HD11 . 25787 1 509 . 1 1 42 42 LEU HD12 H 1 1.016 . . 2 . . . A 55 LEU HD12 . 25787 1 510 . 1 1 42 42 LEU HD13 H 1 1.016 . . 2 . . . A 55 LEU HD13 . 25787 1 511 . 1 1 42 42 LEU HD21 H 1 0.993 . . 2 . . . A 55 LEU HD21 . 25787 1 512 . 1 1 42 42 LEU HD22 H 1 0.993 . . 2 . . . A 55 LEU HD22 . 25787 1 513 . 1 1 42 42 LEU HD23 H 1 0.993 . . 2 . . . A 55 LEU HD23 . 25787 1 514 . 1 1 42 42 LEU CA C 13 59.006 . . 1 . . . A 55 LEU CA . 25787 1 515 . 1 1 42 42 LEU CB C 13 41.668 . . 1 . . . A 55 LEU CB . 25787 1 516 . 1 1 42 42 LEU CG C 13 27.968 . . 1 . . . A 55 LEU CG . 25787 1 517 . 1 1 42 42 LEU CD1 C 13 25.839 . . 2 . . . A 55 LEU CD1 . 25787 1 518 . 1 1 42 42 LEU CD2 C 13 25.318 . . 2 . . . A 55 LEU CD2 . 25787 1 519 . 1 1 42 42 LEU N N 15 121.118 . . 1 . . . A 55 LEU N . 25787 1 520 . 1 1 43 43 MET H H 1 7.954 . . 1 . . . A 56 MET H . 25787 1 521 . 1 1 43 43 MET HA H 1 4.282 . . 1 . . . A 56 MET HA . 25787 1 522 . 1 1 43 43 MET HB2 H 1 2.279 . . 2 . . . A 56 MET HB2 . 25787 1 523 . 1 1 43 43 MET HB3 H 1 2.279 . . 2 . . . A 56 MET HB3 . 25787 1 524 . 1 1 43 43 MET HG2 H 1 2.681 . . 2 . . . A 56 MET HG2 . 25787 1 525 . 1 1 43 43 MET HG3 H 1 2.681 . . 2 . . . A 56 MET HG3 . 25787 1 526 . 1 1 43 43 MET HE1 H 1 2.101 . . 2 . . . A 56 MET HE1 . 25787 1 527 . 1 1 43 43 MET HE2 H 1 2.101 . . 2 . . . A 56 MET HE2 . 25787 1 528 . 1 1 43 43 MET HE3 H 1 2.101 . . 2 . . . A 56 MET HE3 . 25787 1 529 . 1 1 43 43 MET CA C 13 58.015 . . 1 . . . A 56 MET CA . 25787 1 530 . 1 1 43 43 MET CB C 13 31.403 . . 1 . . . A 56 MET CB . 25787 1 531 . 1 1 43 43 MET CG C 13 32.408 . . 1 . . . A 56 MET CG . 25787 1 532 . 1 1 43 43 MET CE C 13 17.017 . . 1 . . . A 56 MET CE . 25787 1 533 . 1 1 43 43 MET N N 15 118.071 . . 1 . . . A 56 MET N . 25787 1 534 . 1 1 44 44 ARG H H 1 7.616 . . 1 . . . A 57 ARG H . 25787 1 535 . 1 1 44 44 ARG HA H 1 4.098 . . 1 . . . A 57 ARG HA . 25787 1 536 . 1 1 44 44 ARG HB2 H 1 1.893 . . 2 . . . A 57 ARG HB2 . 25787 1 537 . 1 1 44 44 ARG HB3 H 1 1.801 . . 2 . . . A 57 ARG HB3 . 25787 1 538 . 1 1 44 44 ARG HG2 H 1 1.463 . . 2 . . . A 57 ARG HG2 . 25787 1 539 . 1 1 44 44 ARG HG3 H 1 1.727 . . 2 . . . A 57 ARG HG3 . 25787 1 540 . 1 1 44 44 ARG HD2 H 1 3.022 . . 2 . . . A 57 ARG HD2 . 25787 1 541 . 1 1 44 44 ARG HD3 H 1 3.022 . . 2 . . . A 57 ARG HD3 . 25787 1 542 . 1 1 44 44 ARG CA C 13 59.793 . . 1 . . . A 57 ARG CA . 25787 1 543 . 1 1 44 44 ARG CB C 13 29.477 . . 1 . . . A 57 ARG CB . 25787 1 544 . 1 1 44 44 ARG CG C 13 27.597 . . 1 . . . A 57 ARG CG . 25787 1 545 . 1 1 44 44 ARG CD C 13 43.325 . . 1 . . . A 57 ARG CD . 25787 1 546 . 1 1 44 44 ARG N N 15 119.697 . . 1 . . . A 57 ARG N . 25787 1 547 . 1 1 45 45 TRP H H 1 8.228 . . 1 . . . A 58 TRP H . 25787 1 548 . 1 1 45 45 TRP HA H 1 4.469 . . 1 . . . A 58 TRP HA . 25787 1 549 . 1 1 45 45 TRP HB2 H 1 3.495 . . 2 . . . A 58 TRP HB2 . 25787 1 550 . 1 1 45 45 TRP HB3 H 1 3.257 . . 2 . . . A 58 TRP HB3 . 25787 1 551 . 1 1 45 45 TRP HD1 H 1 7.19 . . 1 . . . A 58 TRP HD1 . 25787 1 552 . 1 1 45 45 TRP HE1 H 1 11.027 . . 1 . . . A 58 TRP HE1 . 25787 1 553 . 1 1 45 45 TRP HZ2 H 1 6.901 . . 1 . . . A 58 TRP HZ2 . 25787 1 554 . 1 1 45 45 TRP HH2 H 1 6.517 . . 1 . . . A 58 TRP HH2 . 25787 1 555 . 1 1 45 45 TRP CA C 13 61.003 . . 1 . . . A 58 TRP CA . 25787 1 556 . 1 1 45 45 TRP CB C 13 28.28 . . 1 . . . A 58 TRP CB . 25787 1 557 . 1 1 45 45 TRP CD1 C 13 125.879 . . 1 . . . A 58 TRP CD1 . 25787 1 558 . 1 1 45 45 TRP CZ2 C 13 113.928 . . 1 . . . A 58 TRP CZ2 . 25787 1 559 . 1 1 45 45 TRP CH2 C 13 123.106 . . 1 . . . A 58 TRP CH2 . 25787 1 560 . 1 1 45 45 TRP N N 15 121.853 . . 1 . . . A 58 TRP N . 25787 1 561 . 1 1 45 45 TRP NE1 N 15 131.116 . . 1 . . . A 58 TRP NE1 . 25787 1 562 . 1 1 46 46 LEU H H 1 8.654 . . 1 . . . A 59 LEU H . 25787 1 563 . 1 1 46 46 LEU HA H 1 4.263 . . 1 . . . A 59 LEU HA . 25787 1 564 . 1 1 46 46 LEU HB2 H 1 1.494 . . 2 . . . A 59 LEU HB2 . 25787 1 565 . 1 1 46 46 LEU HB3 H 1 2.334 . . 2 . . . A 59 LEU HB3 . 25787 1 566 . 1 1 46 46 LEU HD11 H 1 0.779 . . 2 . . . A 59 LEU HD11 . 25787 1 567 . 1 1 46 46 LEU HD12 H 1 0.779 . . 2 . . . A 59 LEU HD12 . 25787 1 568 . 1 1 46 46 LEU HD13 H 1 0.779 . . 2 . . . A 59 LEU HD13 . 25787 1 569 . 1 1 46 46 LEU HD21 H 1 0.962 . . 2 . . . A 59 LEU HD21 . 25787 1 570 . 1 1 46 46 LEU HD22 H 1 0.962 . . 2 . . . A 59 LEU HD22 . 25787 1 571 . 1 1 46 46 LEU HD23 H 1 0.962 . . 2 . . . A 59 LEU HD23 . 25787 1 572 . 1 1 46 46 LEU CA C 13 58.987 . . 1 . . . A 59 LEU CA . 25787 1 573 . 1 1 46 46 LEU CB C 13 40.871 . . 1 . . . A 59 LEU CB . 25787 1 574 . 1 1 46 46 LEU CD1 C 13 23.488 . . 2 . . . A 59 LEU CD1 . 25787 1 575 . 1 1 46 46 LEU CD2 C 13 26.06 . . 2 . . . A 59 LEU CD2 . 25787 1 576 . 1 1 46 46 LEU N N 15 121.724 . . 1 . . . A 59 LEU N . 25787 1 577 . 1 1 47 47 HIS H H 1 7.916 . . 1 . . . A 60 HIS H . 25787 1 578 . 1 1 47 47 HIS HA H 1 4.377 . . 1 . . . A 60 HIS HA . 25787 1 579 . 1 1 47 47 HIS HB2 H 1 3.281 . . 2 . . . A 60 HIS HB2 . 25787 1 580 . 1 1 47 47 HIS HB3 H 1 3.281 . . 2 . . . A 60 HIS HB3 . 25787 1 581 . 1 1 47 47 HIS HD2 H 1 7.132 . . 1 . . . A 60 HIS HD2 . 25787 1 582 . 1 1 47 47 HIS CA C 13 59.804 . . 1 . . . A 60 HIS CA . 25787 1 583 . 1 1 47 47 HIS CB C 13 29.929 . . 1 . . . A 60 HIS CB . 25787 1 584 . 1 1 47 47 HIS CD2 C 13 119.415 . . 1 . . . A 60 HIS CD2 . 25787 1 585 . 1 1 47 47 HIS N N 15 117.03 . . 1 . . . A 60 HIS N . 25787 1 586 . 1 1 48 48 TRP H H 1 8.12 . . 1 . . . A 61 TRP H . 25787 1 587 . 1 1 48 48 TRP HA H 1 4.013 . . 1 . . . A 61 TRP HA . 25787 1 588 . 1 1 48 48 TRP HB2 H 1 3.745 . . 2 . . . A 61 TRP HB2 . 25787 1 589 . 1 1 48 48 TRP HB3 H 1 3.021 . . 2 . . . A 61 TRP HB3 . 25787 1 590 . 1 1 48 48 TRP HD1 H 1 7.109 . . 1 . . . A 61 TRP HD1 . 25787 1 591 . 1 1 48 48 TRP HE1 H 1 9.936 . . 1 . . . A 61 TRP HE1 . 25787 1 592 . 1 1 48 48 TRP HE3 H 1 6.657 . . 1 . . . A 61 TRP HE3 . 25787 1 593 . 1 1 48 48 TRP HZ2 H 1 7.344 . . 1 . . . A 61 TRP HZ2 . 25787 1 594 . 1 1 48 48 TRP HZ3 H 1 6.391 . . 1 . . . A 61 TRP HZ3 . 25787 1 595 . 1 1 48 48 TRP HH2 H 1 7.089 . . 1 . . . A 61 TRP HH2 . 25787 1 596 . 1 1 48 48 TRP CA C 13 62.607 . . 1 . . . A 61 TRP CA . 25787 1 597 . 1 1 48 48 TRP CB C 13 28.767 . . 1 . . . A 61 TRP CB . 25787 1 598 . 1 1 48 48 TRP CD1 C 13 126.497 . . 1 . . . A 61 TRP CD1 . 25787 1 599 . 1 1 48 48 TRP CE3 C 13 120.176 . . 1 . . . A 61 TRP CE3 . 25787 1 600 . 1 1 48 48 TRP CZ2 C 13 113.351 . . 1 . . . A 61 TRP CZ2 . 25787 1 601 . 1 1 48 48 TRP CZ3 C 13 121.919 . . 1 . . . A 61 TRP CZ3 . 25787 1 602 . 1 1 48 48 TRP CH2 C 13 123.788 . . 1 . . . A 61 TRP CH2 . 25787 1 603 . 1 1 48 48 TRP N N 15 123.142 . . 1 . . . A 61 TRP N . 25787 1 604 . 1 1 48 48 TRP NE1 N 15 128.434 . . 1 . . . A 61 TRP NE1 . 25787 1 605 . 1 1 49 49 PHE H H 1 9.446 . . 1 . . . A 62 PHE H . 25787 1 606 . 1 1 49 49 PHE HA H 1 4.195 . . 1 . . . A 62 PHE HA . 25787 1 607 . 1 1 49 49 PHE HB2 H 1 3.287 . . 2 . . . A 62 PHE HB2 . 25787 1 608 . 1 1 49 49 PHE HB3 H 1 3.382 . . 2 . . . A 62 PHE HB3 . 25787 1 609 . 1 1 49 49 PHE HD1 H 1 7.203 . . 3 . . . A 62 PHE HD1 . 25787 1 610 . 1 1 49 49 PHE HD2 H 1 7.203 . . 3 . . . A 62 PHE HD2 . 25787 1 611 . 1 1 49 49 PHE HE1 H 1 6.89 . . 3 . . . A 62 PHE HE1 . 25787 1 612 . 1 1 49 49 PHE HE2 H 1 6.89 . . 3 . . . A 62 PHE HE2 . 25787 1 613 . 1 1 49 49 PHE HZ H 1 7.047 . . 1 . . . A 62 PHE HZ . 25787 1 614 . 1 1 49 49 PHE CA C 13 63.686 . . 1 . . . A 62 PHE CA . 25787 1 615 . 1 1 49 49 PHE CB C 13 38.673 . . 1 . . . A 62 PHE CB . 25787 1 616 . 1 1 49 49 PHE CD1 C 13 131.514 . . 3 . . . A 62 PHE CD1 . 25787 1 617 . 1 1 49 49 PHE CD2 C 13 131.514 . . 3 . . . A 62 PHE CD2 . 25787 1 618 . 1 1 49 49 PHE CE1 C 13 131.579 . . 3 . . . A 62 PHE CE1 . 25787 1 619 . 1 1 49 49 PHE CE2 C 13 131.579 . . 3 . . . A 62 PHE CE2 . 25787 1 620 . 1 1 49 49 PHE CZ C 13 129.859 . . 1 . . . A 62 PHE CZ . 25787 1 621 . 1 1 49 49 PHE N N 15 120.033 . . 1 . . . A 62 PHE N . 25787 1 622 . 1 1 50 50 ARG H H 1 8.681 . . 1 . . . A 63 ARG H . 25787 1 623 . 1 1 50 50 ARG HA H 1 4.254 . . 1 . . . A 63 ARG HA . 25787 1 624 . 1 1 50 50 ARG HB2 H 1 1.988 . . 2 . . . A 63 ARG HB2 . 25787 1 625 . 1 1 50 50 ARG HB3 H 1 1.988 . . 2 . . . A 63 ARG HB3 . 25787 1 626 . 1 1 50 50 ARG HG2 H 1 1.842 . . 2 . . . A 63 ARG HG2 . 25787 1 627 . 1 1 50 50 ARG HG3 H 1 1.842 . . 2 . . . A 63 ARG HG3 . 25787 1 628 . 1 1 50 50 ARG HD2 H 1 3.306 . . 2 . . . A 63 ARG HD2 . 25787 1 629 . 1 1 50 50 ARG HD3 H 1 3.306 . . 2 . . . A 63 ARG HD3 . 25787 1 630 . 1 1 50 50 ARG C C 13 181.343 . . 1 . . . A 63 ARG C . 25787 1 631 . 1 1 50 50 ARG CA C 13 59.341 . . 1 . . . A 63 ARG CA . 25787 1 632 . 1 1 50 50 ARG CB C 13 29.657 . . 1 . . . A 63 ARG CB . 25787 1 633 . 1 1 50 50 ARG CG C 13 27.997 . . 1 . . . A 63 ARG CG . 25787 1 634 . 1 1 50 50 ARG CD C 13 43.31 . . 1 . . . A 63 ARG CD . 25787 1 635 . 1 1 50 50 ARG N N 15 118.582 . . 1 . . . A 63 ARG N . 25787 1 636 . 1 1 51 51 LYS H H 1 8.676 . . 1 . . . A 64 LYS H . 25787 1 637 . 1 1 51 51 LYS HA H 1 4.029 . . 1 . . . A 64 LYS HA . 25787 1 638 . 1 1 51 51 LYS HB2 H 1 1.737 . . 2 . . . A 64 LYS HB2 . 25787 1 639 . 1 1 51 51 LYS HB3 H 1 1.837 . . 2 . . . A 64 LYS HB3 . 25787 1 640 . 1 1 51 51 LYS HG2 H 1 1.353 . . 2 . . . A 64 LYS HG2 . 25787 1 641 . 1 1 51 51 LYS HG3 H 1 1.353 . . 2 . . . A 64 LYS HG3 . 25787 1 642 . 1 1 51 51 LYS HD2 H 1 1.575 . . 2 . . . A 64 LYS HD2 . 25787 1 643 . 1 1 51 51 LYS HD3 H 1 1.575 . . 2 . . . A 64 LYS HD3 . 25787 1 644 . 1 1 51 51 LYS HE2 H 1 2.878 . . 2 . . . A 64 LYS HE2 . 25787 1 645 . 1 1 51 51 LYS HE3 H 1 2.878 . . 2 . . . A 64 LYS HE3 . 25787 1 646 . 1 1 51 51 LYS C C 13 177.573 . . 1 . . . A 64 LYS C . 25787 1 647 . 1 1 51 51 LYS CA C 13 58.695 . . 1 . . . A 64 LYS CA . 25787 1 648 . 1 1 51 51 LYS CB C 13 31.428 . . 1 . . . A 64 LYS CB . 25787 1 649 . 1 1 51 51 LYS CG C 13 24.534 . . 1 . . . A 64 LYS CG . 25787 1 650 . 1 1 51 51 LYS CD C 13 28.956 . . 1 . . . A 64 LYS CD . 25787 1 651 . 1 1 51 51 LYS CE C 13 41.948 . . 1 . . . A 64 LYS CE . 25787 1 652 . 1 1 51 51 LYS N N 15 122.757 . . 1 . . . A 64 LYS N . 25787 1 653 . 1 1 52 52 ASN H H 1 7.234 . . 1 . . . A 65 ASN H . 25787 1 654 . 1 1 52 52 ASN HA H 1 4.538 . . 1 . . . A 65 ASN HA . 25787 1 655 . 1 1 52 52 ASN HB2 H 1 2.725 . . 2 . . . A 65 ASN HB2 . 25787 1 656 . 1 1 52 52 ASN HB3 H 1 2.144 . . 2 . . . A 65 ASN HB3 . 25787 1 657 . 1 1 52 52 ASN C C 13 173.44 . . 1 . . . A 65 ASN C . 25787 1 658 . 1 1 52 52 ASN CA C 13 53.719 . . 1 . . . A 65 ASN CA . 25787 1 659 . 1 1 52 52 ASN CB C 13 39 . . 1 . . . A 65 ASN CB . 25787 1 660 . 1 1 52 52 ASN N N 15 115.716 . . 1 . . . A 65 ASN N . 25787 1 661 . 1 1 53 53 GLY H H 1 7.596 . . 1 . . . A 66 GLY H . 25787 1 662 . 1 1 53 53 GLY HA2 H 1 4.001 . . 2 . . . A 66 GLY HA2 . 25787 1 663 . 1 1 53 53 GLY HA3 H 1 3.586 . . 2 . . . A 66 GLY HA3 . 25787 1 664 . 1 1 53 53 GLY CA C 13 45.537 . . 1 . . . A 66 GLY CA . 25787 1 665 . 1 1 53 53 GLY N N 15 105.195 . . 1 . . . A 66 GLY N . 25787 1 666 . 1 1 54 54 TYR H H 1 8.237 . . 1 . . . A 67 TYR H . 25787 1 667 . 1 1 54 54 TYR HA H 1 4.554 . . 1 . . . A 67 TYR HA . 25787 1 668 . 1 1 54 54 TYR HB2 H 1 3.004 . . 2 . . . A 67 TYR HB2 . 25787 1 669 . 1 1 54 54 TYR HB3 H 1 2.603 . . 2 . . . A 67 TYR HB3 . 25787 1 670 . 1 1 54 54 TYR HD1 H 1 7.296 . . 3 . . . A 67 TYR HD1 . 25787 1 671 . 1 1 54 54 TYR HD2 H 1 7.296 . . 3 . . . A 67 TYR HD2 . 25787 1 672 . 1 1 54 54 TYR HE1 H 1 6.888 . . 3 . . . A 67 TYR HE1 . 25787 1 673 . 1 1 54 54 TYR HE2 H 1 6.888 . . 3 . . . A 67 TYR HE2 . 25787 1 674 . 1 1 54 54 TYR CA C 13 57.807 . . 1 . . . A 67 TYR CA . 25787 1 675 . 1 1 54 54 TYR CB C 13 38.5 . . 1 . . . A 67 TYR CB . 25787 1 676 . 1 1 54 54 TYR CD1 C 13 133.288 . . 2 . . . A 67 TYR CD1 . 25787 1 677 . 1 1 54 54 TYR CD2 C 13 133.288 . . 2 . . . A 67 TYR CD2 . 25787 1 678 . 1 1 54 54 TYR CE1 C 13 118.149 . . 3 . . . A 67 TYR CE1 . 25787 1 679 . 1 1 54 54 TYR CE2 C 13 118.149 . . 3 . . . A 67 TYR CE2 . 25787 1 680 . 1 1 54 54 TYR N N 15 119.719 . . 1 . . . A 67 TYR N . 25787 1 681 . 1 1 55 55 ARG H H 1 8.53 . . 1 . . . A 68 ARG H . 25787 1 682 . 1 1 55 55 ARG HA H 1 4.389 . . 1 . . . A 68 ARG HA . 25787 1 683 . 1 1 55 55 ARG HB2 H 1 1.875 . . 2 . . . A 68 ARG HB2 . 25787 1 684 . 1 1 55 55 ARG HB3 H 1 1.635 . . 2 . . . A 68 ARG HB3 . 25787 1 685 . 1 1 55 55 ARG HG2 H 1 1.715 . . 2 . . . A 68 ARG HG2 . 25787 1 686 . 1 1 55 55 ARG HG3 H 1 1.534 . . 2 . . . A 68 ARG HG3 . 25787 1 687 . 1 1 55 55 ARG HD2 H 1 3.197 . . 2 . . . A 68 ARG HD2 . 25787 1 688 . 1 1 55 55 ARG HD3 H 1 3.197 . . 2 . . . A 68 ARG HD3 . 25787 1 689 . 1 1 55 55 ARG C C 13 174.559 . . 1 . . . A 68 ARG C . 25787 1 690 . 1 1 55 55 ARG CA C 13 55.676 . . 1 . . . A 68 ARG CA . 25787 1 691 . 1 1 55 55 ARG CB C 13 28.482 . . 1 . . . A 68 ARG CB . 25787 1 692 . 1 1 55 55 ARG CG C 13 27.198 . . 1 . . . A 68 ARG CG . 25787 1 693 . 1 1 55 55 ARG CD C 13 43.064 . . 1 . . . A 68 ARG CD . 25787 1 694 . 1 1 55 55 ARG N N 15 125.606 . . 1 . . . A 68 ARG N . 25787 1 695 . 1 1 56 56 LEU H H 1 7.407 . . 1 . . . A 69 LEU H . 25787 1 696 . 1 1 56 56 LEU HA H 1 4.713 . . 1 . . . A 69 LEU HA . 25787 1 697 . 1 1 56 56 LEU HB2 H 1 1.418 . . 2 . . . A 69 LEU HB2 . 25787 1 698 . 1 1 56 56 LEU HB3 H 1 1.275 . . 2 . . . A 69 LEU HB3 . 25787 1 699 . 1 1 56 56 LEU HG H 1 1.257 . . 1 . . . A 69 LEU HG . 25787 1 700 . 1 1 56 56 LEU HD11 H 1 0.321 . . 2 . . . A 69 LEU HD11 . 25787 1 701 . 1 1 56 56 LEU HD12 H 1 0.321 . . 2 . . . A 69 LEU HD12 . 25787 1 702 . 1 1 56 56 LEU HD13 H 1 0.321 . . 2 . . . A 69 LEU HD13 . 25787 1 703 . 1 1 56 56 LEU HD21 H 1 0.103 . . 2 . . . A 69 LEU HD21 . 25787 1 704 . 1 1 56 56 LEU HD22 H 1 0.103 . . 2 . . . A 69 LEU HD22 . 25787 1 705 . 1 1 56 56 LEU HD23 H 1 0.103 . . 2 . . . A 69 LEU HD23 . 25787 1 706 . 1 1 56 56 LEU C C 13 175.706 . . 1 . . . A 69 LEU C . 25787 1 707 . 1 1 56 56 LEU CA C 13 53.341 . . 1 . . . A 69 LEU CA . 25787 1 708 . 1 1 56 56 LEU CB C 13 44.311 . . 1 . . . A 69 LEU CB . 25787 1 709 . 1 1 56 56 LEU CD1 C 13 25.174 . . 2 . . . A 69 LEU CD1 . 25787 1 710 . 1 1 56 56 LEU CD2 C 13 24.687 . . 2 . . . A 69 LEU CD2 . 25787 1 711 . 1 1 56 56 LEU N N 15 122.142 . . 1 . . . A 69 LEU N . 25787 1 712 . 1 1 57 57 THR H H 1 8.152 . . 1 . . . A 70 THR H . 25787 1 713 . 1 1 57 57 THR HA H 1 4.722 . . 1 . . . A 70 THR HA . 25787 1 714 . 1 1 57 57 THR HB H 1 4.578 . . 1 . . . A 70 THR HB . 25787 1 715 . 1 1 57 57 THR HG21 H 1 1.15 . . 2 . . . A 70 THR HG21 . 25787 1 716 . 1 1 57 57 THR HG22 H 1 1.15 . . 2 . . . A 70 THR HG22 . 25787 1 717 . 1 1 57 57 THR HG23 H 1 1.15 . . 2 . . . A 70 THR HG23 . 25787 1 718 . 1 1 57 57 THR CA C 13 59.424 . . 1 . . . A 70 THR CA . 25787 1 719 . 1 1 57 57 THR CB C 13 72.076 . . 1 . . . A 70 THR CB . 25787 1 720 . 1 1 57 57 THR CG2 C 13 21.553 . . 1 . . . A 70 THR CG2 . 25787 1 721 . 1 1 57 57 THR N N 15 109.735 . . 1 . . . A 70 THR N . 25787 1 722 . 1 1 58 58 LEU H H 1 8.82 . . 1 . . . A 71 LEU H . 25787 1 723 . 1 1 58 58 LEU HA H 1 3.876 . . 1 . . . A 71 LEU HA . 25787 1 724 . 1 1 58 58 LEU HB2 H 1 1.883 . . 2 . . . A 71 LEU HB2 . 25787 1 725 . 1 1 58 58 LEU HB3 H 1 1.678 . . 2 . . . A 71 LEU HB3 . 25787 1 726 . 1 1 58 58 LEU HD11 H 1 0.966 . . 2 . . . A 71 LEU HD11 . 25787 1 727 . 1 1 58 58 LEU HD12 H 1 0.966 . . 2 . . . A 71 LEU HD12 . 25787 1 728 . 1 1 58 58 LEU HD13 H 1 0.966 . . 2 . . . A 71 LEU HD13 . 25787 1 729 . 1 1 58 58 LEU HD21 H 1 0.995 . . 2 . . . A 71 LEU HD21 . 25787 1 730 . 1 1 58 58 LEU HD22 H 1 0.995 . . 2 . . . A 71 LEU HD22 . 25787 1 731 . 1 1 58 58 LEU HD23 H 1 0.995 . . 2 . . . A 71 LEU HD23 . 25787 1 732 . 1 1 58 58 LEU C C 13 178.622 . . 1 . . . A 71 LEU C . 25787 1 733 . 1 1 58 58 LEU CA C 13 58.343 . . 1 . . . A 71 LEU CA . 25787 1 734 . 1 1 58 58 LEU CB C 13 41.866 . . 1 . . . A 71 LEU CB . 25787 1 735 . 1 1 58 58 LEU CG C 13 25.258 . . 1 . . . A 71 LEU CG . 25787 1 736 . 1 1 58 58 LEU CD1 C 13 25.696 . . 2 . . . A 71 LEU CD1 . 25787 1 737 . 1 1 58 58 LEU CD2 C 13 24.332 . . 2 . . . A 71 LEU CD2 . 25787 1 738 . 1 1 58 58 LEU N N 15 122.488 . . 1 . . . A 71 LEU N . 25787 1 739 . 1 1 59 59 ARG H H 1 8.268 . . 1 . . . A 72 ARG H . 25787 1 740 . 1 1 59 59 ARG HA H 1 3.779 . . 1 . . . A 72 ARG HA . 25787 1 741 . 1 1 59 59 ARG HB2 H 1 1.843 . . 2 . . . A 72 ARG HB2 . 25787 1 742 . 1 1 59 59 ARG HB3 H 1 1.727 . . 2 . . . A 72 ARG HB3 . 25787 1 743 . 1 1 59 59 ARG HG2 H 1 1.649 . . 2 . . . A 72 ARG HG2 . 25787 1 744 . 1 1 59 59 ARG HG3 H 1 1.649 . . 2 . . . A 72 ARG HG3 . 25787 1 745 . 1 1 59 59 ARG HD2 H 1 3.162 . . 2 . . . A 72 ARG HD2 . 25787 1 746 . 1 1 59 59 ARG HD3 H 1 3.162 . . 2 . . . A 72 ARG HD3 . 25787 1 747 . 1 1 59 59 ARG C C 13 178.98 . . 1 . . . A 72 ARG C . 25787 1 748 . 1 1 59 59 ARG CA C 13 59.258 . . 1 . . . A 72 ARG CA . 25787 1 749 . 1 1 59 59 ARG CB C 13 29.615 . . 1 . . . A 72 ARG CB . 25787 1 750 . 1 1 59 59 ARG CG C 13 26.998 . . 1 . . . A 72 ARG CG . 25787 1 751 . 1 1 59 59 ARG CD C 13 43.125 . . 1 . . . A 72 ARG CD . 25787 1 752 . 1 1 59 59 ARG N N 15 115.907 . . 1 . . . A 72 ARG N . 25787 1 753 . 1 1 60 60 GLU H H 1 7.438 . . 1 . . . A 73 GLU H . 25787 1 754 . 1 1 60 60 GLU HA H 1 3.929 . . 1 . . . A 73 GLU HA . 25787 1 755 . 1 1 60 60 GLU HB2 H 1 1.875 . . 2 . . . A 73 GLU HB2 . 25787 1 756 . 1 1 60 60 GLU HB3 H 1 2.229 . . 2 . . . A 73 GLU HB3 . 25787 1 757 . 1 1 60 60 GLU HG2 H 1 2.224 . . 2 . . . A 73 GLU HG2 . 25787 1 758 . 1 1 60 60 GLU HG3 H 1 2.224 . . 2 . . . A 73 GLU HG3 . 25787 1 759 . 1 1 60 60 GLU CA C 13 59.103 . . 1 . . . A 73 GLU CA . 25787 1 760 . 1 1 60 60 GLU CB C 13 29.75 . . 1 . . . A 73 GLU CB . 25787 1 761 . 1 1 60 60 GLU CG C 13 37.646 . . 1 . . . A 73 GLU CG . 25787 1 762 . 1 1 60 60 GLU N N 15 117.413 . . 1 . . . A 73 GLU N . 25787 1 763 . 1 1 61 61 LEU H H 1 7.358 . . 1 . . . A 74 LEU H . 25787 1 764 . 1 1 61 61 LEU HA H 1 3.906 . . 1 . . . A 74 LEU HA . 25787 1 765 . 1 1 61 61 LEU HB2 H 1 1.365 . . 2 . . . A 74 LEU HB2 . 25787 1 766 . 1 1 61 61 LEU HB3 H 1 1.208 . . 2 . . . A 74 LEU HB3 . 25787 1 767 . 1 1 61 61 LEU HG H 1 1.358 . . 1 . . . A 74 LEU HG . 25787 1 768 . 1 1 61 61 LEU HD11 H 1 -0.8 . . 2 . . . A 74 LEU HD11 . 25787 1 769 . 1 1 61 61 LEU HD12 H 1 -0.8 . . 2 . . . A 74 LEU HD12 . 25787 1 770 . 1 1 61 61 LEU HD13 H 1 -0.8 . . 2 . . . A 74 LEU HD13 . 25787 1 771 . 1 1 61 61 LEU HD21 H 1 0.374 . . 2 . . . A 74 LEU HD21 . 25787 1 772 . 1 1 61 61 LEU HD22 H 1 0.374 . . 2 . . . A 74 LEU HD22 . 25787 1 773 . 1 1 61 61 LEU HD23 H 1 0.374 . . 2 . . . A 74 LEU HD23 . 25787 1 774 . 1 1 61 61 LEU C C 13 179.405 . . 1 . . . A 74 LEU C . 25787 1 775 . 1 1 61 61 LEU CA C 13 57.395 . . 1 . . . A 74 LEU CA . 25787 1 776 . 1 1 61 61 LEU CB C 13 41.861 . . 1 . . . A 74 LEU CB . 25787 1 777 . 1 1 61 61 LEU CG C 13 25.656 . . 1 . . . A 74 LEU CG . 25787 1 778 . 1 1 61 61 LEU CD1 C 13 19.857 . . 2 . . . A 74 LEU CD1 . 25787 1 779 . 1 1 61 61 LEU CD2 C 13 25.502 . . 2 . . . A 74 LEU CD2 . 25787 1 780 . 1 1 61 61 LEU N N 15 117.442 . . 1 . . . A 74 LEU N . 25787 1 781 . 1 1 62 62 TYR H H 1 8.088 . . 1 . . . A 75 TYR H . 25787 1 782 . 1 1 62 62 TYR HA H 1 4.036 . . 1 . . . A 75 TYR HA . 25787 1 783 . 1 1 62 62 TYR HB2 H 1 2.957 . . 2 . . . A 75 TYR HB2 . 25787 1 784 . 1 1 62 62 TYR HB3 H 1 2.825 . . 2 . . . A 75 TYR HB3 . 25787 1 785 . 1 1 62 62 TYR HD1 H 1 6.845 . . 3 . . . A 75 TYR HD1 . 25787 1 786 . 1 1 62 62 TYR HD2 H 1 6.845 . . 3 . . . A 75 TYR HD2 . 25787 1 787 . 1 1 62 62 TYR HE1 H 1 6.523 . . 3 . . . A 75 TYR HE1 . 25787 1 788 . 1 1 62 62 TYR HE2 H 1 6.523 . . 3 . . . A 75 TYR HE2 . 25787 1 789 . 1 1 62 62 TYR C C 13 176.882 . . 1 . . . A 75 TYR C . 25787 1 790 . 1 1 62 62 TYR CA C 13 60.229 . . 1 . . . A 75 TYR CA . 25787 1 791 . 1 1 62 62 TYR CB C 13 39.484 . . 1 . . . A 75 TYR CB . 25787 1 792 . 1 1 62 62 TYR CD1 C 13 132.673 . . 3 . . . A 75 TYR CD1 . 25787 1 793 . 1 1 62 62 TYR CD2 C 13 132.673 . . 3 . . . A 75 TYR CD2 . 25787 1 794 . 1 1 62 62 TYR CE1 C 13 118.099 . . 3 . . . A 75 TYR CE1 . 25787 1 795 . 1 1 62 62 TYR CE2 C 13 118.099 . . 3 . . . A 75 TYR CE2 . 25787 1 796 . 1 1 62 62 TYR N N 15 115.237 . . 1 . . . A 75 TYR N . 25787 1 797 . 1 1 63 63 ALA H H 1 7.793 . . 1 . . . A 76 ALA H . 25787 1 798 . 1 1 63 63 ALA HA H 1 3.948 . . 1 . . . A 76 ALA HA . 25787 1 799 . 1 1 63 63 ALA HB1 H 1 1.462 . . 2 . . . A 76 ALA HB1 . 25787 1 800 . 1 1 63 63 ALA HB2 H 1 1.462 . . 2 . . . A 76 ALA HB2 . 25787 1 801 . 1 1 63 63 ALA HB3 H 1 1.462 . . 2 . . . A 76 ALA HB3 . 25787 1 802 . 1 1 63 63 ALA C C 13 178.17 . . 1 . . . A 76 ALA C . 25787 1 803 . 1 1 63 63 ALA CA C 13 54.27 . . 1 . . . A 76 ALA CA . 25787 1 804 . 1 1 63 63 ALA CB C 13 18.494 . . 1 . . . A 76 ALA CB . 25787 1 805 . 1 1 63 63 ALA N N 15 118.861 . . 1 . . . A 76 ALA N . 25787 1 806 . 1 1 64 64 ALA H H 1 6.639 . . 1 . . . A 77 ALA H . 25787 1 807 . 1 1 64 64 ALA HB1 H 1 1.306 . . 2 . . . A 77 ALA HB1 . 25787 1 808 . 1 1 64 64 ALA HB2 H 1 1.306 . . 2 . . . A 77 ALA HB2 . 25787 1 809 . 1 1 64 64 ALA HB3 H 1 1.306 . . 2 . . . A 77 ALA HB3 . 25787 1 810 . 1 1 64 64 ALA C C 13 173.807 . . 1 . . . A 77 ALA C . 25787 1 811 . 1 1 64 64 ALA CA C 13 49.652 . . 1 . . . A 77 ALA CA . 25787 1 812 . 1 1 64 64 ALA CB C 13 19.173 . . 1 . . . A 77 ALA CB . 25787 1 813 . 1 1 64 64 ALA N N 15 116.989 . . 1 . . . A 77 ALA N . 25787 1 814 . 1 1 65 65 PRO HA H 1 5.017 . . 1 . . . A 78 PRO HA . 25787 1 815 . 1 1 65 65 PRO HB2 H 1 2.07 . . 2 . . . A 78 PRO HB2 . 25787 1 816 . 1 1 65 65 PRO HB3 H 1 1.912 . . 2 . . . A 78 PRO HB3 . 25787 1 817 . 1 1 65 65 PRO HD2 H 1 3.523 . . 2 . . . A 78 PRO HD2 . 25787 1 818 . 1 1 65 65 PRO HD3 H 1 3.523 . . 2 . . . A 78 PRO HD3 . 25787 1 819 . 1 1 65 65 PRO CA C 13 61.518 . . 1 . . . A 78 PRO CA . 25787 1 820 . 1 1 65 65 PRO CB C 13 28.374 . . 1 . . . A 78 PRO CB . 25787 1 821 . 1 1 65 65 PRO CD C 13 48.115 . . 1 . . . A 78 PRO CD . 25787 1 822 . 1 1 66 66 THR H H 1 7.665 . . 1 . . . A 79 THR H . 25787 1 823 . 1 1 66 66 THR HA H 1 4.384 . . 1 . . . A 79 THR HA . 25787 1 824 . 1 1 66 66 THR HB H 1 4.497 . . 1 . . . A 79 THR HB . 25787 1 825 . 1 1 66 66 THR HG21 H 1 0.845 . . 2 . . . A 79 THR HG21 . 25787 1 826 . 1 1 66 66 THR HG22 H 1 0.845 . . 2 . . . A 79 THR HG22 . 25787 1 827 . 1 1 66 66 THR HG23 H 1 0.845 . . 2 . . . A 79 THR HG23 . 25787 1 828 . 1 1 66 66 THR C C 13 172.978 . . 1 . . . A 79 THR C . 25787 1 829 . 1 1 66 66 THR CA C 13 58.065 . . 1 . . . A 79 THR CA . 25787 1 830 . 1 1 66 66 THR CB C 13 72.268 . . 1 . . . A 79 THR CB . 25787 1 831 . 1 1 66 66 THR CG2 C 13 21.105 . . 1 . . . A 79 THR CG2 . 25787 1 832 . 1 1 66 66 THR N N 15 111.926 . . 1 . . . A 79 THR N . 25787 1 833 . 1 1 67 67 LEU H H 1 9.616 . . 1 . . . A 80 LEU H . 25787 1 834 . 1 1 67 67 LEU HA H 1 3.742 . . 1 . . . A 80 LEU HA . 25787 1 835 . 1 1 67 67 LEU HB2 H 1 1.918 . . 2 . . . A 80 LEU HB2 . 25787 1 836 . 1 1 67 67 LEU HB3 H 1 1.611 . . 2 . . . A 80 LEU HB3 . 25787 1 837 . 1 1 67 67 LEU HG H 1 1.607 . . 1 . . . A 80 LEU HG . 25787 1 838 . 1 1 67 67 LEU HD11 H 1 0.64 . . 2 . . . A 80 LEU HD11 . 25787 1 839 . 1 1 67 67 LEU HD12 H 1 0.64 . . 2 . . . A 80 LEU HD12 . 25787 1 840 . 1 1 67 67 LEU HD13 H 1 0.64 . . 2 . . . A 80 LEU HD13 . 25787 1 841 . 1 1 67 67 LEU HD21 H 1 0.581 . . 2 . . . A 80 LEU HD21 . 25787 1 842 . 1 1 67 67 LEU HD22 H 1 0.581 . . 2 . . . A 80 LEU HD22 . 25787 1 843 . 1 1 67 67 LEU HD23 H 1 0.581 . . 2 . . . A 80 LEU HD23 . 25787 1 844 . 1 1 67 67 LEU CA C 13 58.162 . . 1 . . . A 80 LEU CA . 25787 1 845 . 1 1 67 67 LEU CB C 13 41.569 . . 1 . . . A 80 LEU CB . 25787 1 846 . 1 1 67 67 LEU CG C 13 26.913 . . 1 . . . A 80 LEU CG . 25787 1 847 . 1 1 67 67 LEU CD1 C 13 24.948 . . 2 . . . A 80 LEU CD1 . 25787 1 848 . 1 1 67 67 LEU CD2 C 13 23.885 . . 2 . . . A 80 LEU CD2 . 25787 1 849 . 1 1 67 67 LEU N N 15 123.225 . . 1 . . . A 80 LEU N . 25787 1 850 . 1 1 68 68 ALA H H 1 8.82 . . 1 . . . A 81 ALA H . 25787 1 851 . 1 1 68 68 ALA HA H 1 4.145 . . 1 . . . A 81 ALA HA . 25787 1 852 . 1 1 68 68 ALA HB1 H 1 1.301 . . 2 . . . A 81 ALA HB1 . 25787 1 853 . 1 1 68 68 ALA HB2 H 1 1.301 . . 2 . . . A 81 ALA HB2 . 25787 1 854 . 1 1 68 68 ALA HB3 H 1 1.301 . . 2 . . . A 81 ALA HB3 . 25787 1 855 . 1 1 68 68 ALA C C 13 181.058 . . 1 . . . A 81 ALA C . 25787 1 856 . 1 1 68 68 ALA CA C 13 54.95 . . 1 . . . A 81 ALA CA . 25787 1 857 . 1 1 68 68 ALA CB C 13 18.381 . . 1 . . . A 81 ALA CB . 25787 1 858 . 1 1 68 68 ALA N N 15 119.691 . . 1 . . . A 81 ALA N . 25787 1 859 . 1 1 69 69 ALA H H 1 8.251 . . 1 . . . A 82 ALA H . 25787 1 860 . 1 1 69 69 ALA HA H 1 4.22 . . 1 . . . A 82 ALA HA . 25787 1 861 . 1 1 69 69 ALA HB1 H 1 1.66 . . 2 . . . A 82 ALA HB1 . 25787 1 862 . 1 1 69 69 ALA HB2 H 1 1.66 . . 2 . . . A 82 ALA HB2 . 25787 1 863 . 1 1 69 69 ALA HB3 H 1 1.66 . . 2 . . . A 82 ALA HB3 . 25787 1 864 . 1 1 69 69 ALA C C 13 181.84 . . 1 . . . A 82 ALA C . 25787 1 865 . 1 1 69 69 ALA CA C 13 54.843 . . 1 . . . A 82 ALA CA . 25787 1 866 . 1 1 69 69 ALA CB C 13 19.041 . . 1 . . . A 82 ALA CB . 25787 1 867 . 1 1 69 69 ALA N N 15 122.226 . . 1 . . . A 82 ALA N . 25787 1 868 . 1 1 70 70 TRP H H 1 9.365 . . 1 . . . A 83 TRP H . 25787 1 869 . 1 1 70 70 TRP HA H 1 4.535 . . 1 . . . A 83 TRP HA . 25787 1 870 . 1 1 70 70 TRP HB2 H 1 3.129 . . 2 . . . A 83 TRP HB2 . 25787 1 871 . 1 1 70 70 TRP HB3 H 1 3.33 . . 2 . . . A 83 TRP HB3 . 25787 1 872 . 1 1 70 70 TRP HD1 H 1 7.282 . . 1 . . . A 83 TRP HD1 . 25787 1 873 . 1 1 70 70 TRP HE1 H 1 10.062 . . 1 . . . A 83 TRP HE1 . 25787 1 874 . 1 1 70 70 TRP HE3 H 1 7.276 . . 1 . . . A 83 TRP HE3 . 25787 1 875 . 1 1 70 70 TRP HZ2 H 1 6.812 . . 1 . . . A 83 TRP HZ2 . 25787 1 876 . 1 1 70 70 TRP HZ3 H 1 5.99 . . 1 . . . A 83 TRP HZ3 . 25787 1 877 . 1 1 70 70 TRP HH2 H 1 6.55 . . 1 . . . A 83 TRP HH2 . 25787 1 878 . 1 1 70 70 TRP C C 13 178.554 . . 1 . . . A 83 TRP C . 25787 1 879 . 1 1 70 70 TRP CA C 13 59.569 . . 1 . . . A 83 TRP CA . 25787 1 880 . 1 1 70 70 TRP CB C 13 28.215 . . 1 . . . A 83 TRP CB . 25787 1 881 . 1 1 70 70 TRP CD1 C 13 124.599 . . 1 . . . A 83 TRP CD1 . 25787 1 882 . 1 1 70 70 TRP CE3 C 13 120.21 . . 1 . . . A 83 TRP CE3 . 25787 1 883 . 1 1 70 70 TRP CZ2 C 13 112.159 . . 1 . . . A 83 TRP CZ2 . 25787 1 884 . 1 1 70 70 TRP CZ3 C 13 119.584 . . 1 . . . A 83 TRP CZ3 . 25787 1 885 . 1 1 70 70 TRP CH2 C 13 123.184 . . 1 . . . A 83 TRP CH2 . 25787 1 886 . 1 1 70 70 TRP N N 15 123.378 . . 1 . . . A 83 TRP N . 25787 1 887 . 1 1 70 70 TRP NE1 N 15 128.06 . . 1 . . . A 83 TRP NE1 . 25787 1 888 . 1 1 71 71 ASN H H 1 9.144 . . 1 . . . A 84 ASN H . 25787 1 889 . 1 1 71 71 ASN HA H 1 4.617 . . 1 . . . A 84 ASN HA . 25787 1 890 . 1 1 71 71 ASN HB2 H 1 2.841 . . 2 . . . A 84 ASN HB2 . 25787 1 891 . 1 1 71 71 ASN HB3 H 1 2.959 . . 2 . . . A 84 ASN HB3 . 25787 1 892 . 1 1 71 71 ASN C C 13 177.349 . . 1 . . . A 84 ASN C . 25787 1 893 . 1 1 71 71 ASN CA C 13 57.11 . . 1 . . . A 84 ASN CA . 25787 1 894 . 1 1 71 71 ASN CB C 13 39.23 . . 1 . . . A 84 ASN CB . 25787 1 895 . 1 1 71 71 ASN N N 15 118.259 . . 1 . . . A 84 ASN N . 25787 1 896 . 1 1 72 72 GLN H H 1 7.498 . . 1 . . . A 85 GLN H . 25787 1 897 . 1 1 72 72 GLN HA H 1 4.005 . . 1 . . . A 85 GLN HA . 25787 1 898 . 1 1 72 72 GLN HB2 H 1 2.244 . . 2 . . . A 85 GLN HB2 . 25787 1 899 . 1 1 72 72 GLN HB3 H 1 2.501 . . 2 . . . A 85 GLN HB3 . 25787 1 900 . 1 1 72 72 GLN HG2 H 1 2.52 . . 2 . . . A 85 GLN HG2 . 25787 1 901 . 1 1 72 72 GLN HG3 H 1 2.52 . . 2 . . . A 85 GLN HG3 . 25787 1 902 . 1 1 72 72 GLN C C 13 179.442 . . 1 . . . A 85 GLN C . 25787 1 903 . 1 1 72 72 GLN CA C 13 58.775 . . 1 . . . A 85 GLN CA . 25787 1 904 . 1 1 72 72 GLN CB C 13 27.824 . . 1 . . . A 85 GLN CB . 25787 1 905 . 1 1 72 72 GLN N N 15 116.239 . . 1 . . . A 85 GLN N . 25787 1 906 . 1 1 73 73 LEU H H 1 8.166 . . 1 . . . A 86 LEU H . 25787 1 907 . 1 1 73 73 LEU HA H 1 4.04 . . 1 . . . A 86 LEU HA . 25787 1 908 . 1 1 73 73 LEU HB2 H 1 1.947 . . 2 . . . A 86 LEU HB2 . 25787 1 909 . 1 1 73 73 LEU HB3 H 1 1.212 . . 2 . . . A 86 LEU HB3 . 25787 1 910 . 1 1 73 73 LEU HG H 1 1.763 . . 1 . . . A 86 LEU HG . 25787 1 911 . 1 1 73 73 LEU HD11 H 1 0.687 . . 2 . . . A 86 LEU HD11 . 25787 1 912 . 1 1 73 73 LEU HD12 H 1 0.687 . . 2 . . . A 86 LEU HD12 . 25787 1 913 . 1 1 73 73 LEU HD13 H 1 0.687 . . 2 . . . A 86 LEU HD13 . 25787 1 914 . 1 1 73 73 LEU HD21 H 1 0.739 . . 2 . . . A 86 LEU HD21 . 25787 1 915 . 1 1 73 73 LEU HD22 H 1 0.739 . . 2 . . . A 86 LEU HD22 . 25787 1 916 . 1 1 73 73 LEU HD23 H 1 0.739 . . 2 . . . A 86 LEU HD23 . 25787 1 917 . 1 1 73 73 LEU C C 13 179.299 . . 1 . . . A 86 LEU C . 25787 1 918 . 1 1 73 73 LEU CA C 13 57.983 . . 1 . . . A 86 LEU CA . 25787 1 919 . 1 1 73 73 LEU CB C 13 41.896 . . 1 . . . A 86 LEU CB . 25787 1 920 . 1 1 73 73 LEU CG C 13 26.57 . . 1 . . . A 86 LEU CG . 25787 1 921 . 1 1 73 73 LEU CD1 C 13 25.733 . . 2 . . . A 86 LEU CD1 . 25787 1 922 . 1 1 73 73 LEU CD2 C 13 23.043 . . 2 . . . A 86 LEU CD2 . 25787 1 923 . 1 1 73 73 LEU N N 15 121.605 . . 1 . . . A 86 LEU N . 25787 1 924 . 1 1 74 74 MET H H 1 8.212 . . 1 . . . A 87 MET H . 25787 1 925 . 1 1 74 74 MET HA H 1 3.75 . . 1 . . . A 87 MET HA . 25787 1 926 . 1 1 74 74 MET HB2 H 1 2.149 . . 2 . . . A 87 MET HB2 . 25787 1 927 . 1 1 74 74 MET HB3 H 1 2.443 . . 2 . . . A 87 MET HB3 . 25787 1 928 . 1 1 74 74 MET HG2 H 1 2.647 . . 2 . . . A 87 MET HG2 . 25787 1 929 . 1 1 74 74 MET HG3 H 1 1.356 . . 2 . . . A 87 MET HG3 . 25787 1 930 . 1 1 74 74 MET HE1 H 1 2.048 . . 2 . . . A 87 MET HE1 . 25787 1 931 . 1 1 74 74 MET HE2 H 1 2.048 . . 2 . . . A 87 MET HE2 . 25787 1 932 . 1 1 74 74 MET HE3 H 1 2.048 . . 2 . . . A 87 MET HE3 . 25787 1 933 . 1 1 74 74 MET C C 13 177.891 . . 1 . . . A 87 MET C . 25787 1 934 . 1 1 74 74 MET CA C 13 59.509 . . 1 . . . A 87 MET CA . 25787 1 935 . 1 1 74 74 MET CB C 13 34.881 . . 1 . . . A 87 MET CB . 25787 1 936 . 1 1 74 74 MET CG C 13 32.651 . . 1 . . . A 87 MET CG . 25787 1 937 . 1 1 74 74 MET CE C 13 16.986 . . 1 . . . A 87 MET CE . 25787 1 938 . 1 1 74 74 MET N N 15 117.886 . . 1 . . . A 87 MET N . 25787 1 939 . 1 1 75 75 LEU H H 1 7.893 . . 1 . . . A 88 LEU H . 25787 1 940 . 1 1 75 75 LEU HA H 1 4.059 . . 1 . . . A 88 LEU HA . 25787 1 941 . 1 1 75 75 LEU HB2 H 1 1.775 . . 2 . . . A 88 LEU HB2 . 25787 1 942 . 1 1 75 75 LEU HB3 H 1 1.475 . . 2 . . . A 88 LEU HB3 . 25787 1 943 . 1 1 75 75 LEU HG H 1 1.599 . . 1 . . . A 88 LEU HG . 25787 1 944 . 1 1 75 75 LEU HD11 H 1 0.72 . . 2 . . . A 88 LEU HD11 . 25787 1 945 . 1 1 75 75 LEU HD12 H 1 0.72 . . 2 . . . A 88 LEU HD12 . 25787 1 946 . 1 1 75 75 LEU HD13 H 1 0.72 . . 2 . . . A 88 LEU HD13 . 25787 1 947 . 1 1 75 75 LEU HD21 H 1 0.59 . . 2 . . . A 88 LEU HD21 . 25787 1 948 . 1 1 75 75 LEU HD22 H 1 0.59 . . 2 . . . A 88 LEU HD22 . 25787 1 949 . 1 1 75 75 LEU HD23 H 1 0.59 . . 2 . . . A 88 LEU HD23 . 25787 1 950 . 1 1 75 75 LEU C C 13 179.033 . . 1 . . . A 88 LEU C . 25787 1 951 . 1 1 75 75 LEU CA C 13 57.182 . . 1 . . . A 88 LEU CA . 25787 1 952 . 1 1 75 75 LEU CB C 13 42.4 . . 1 . . . A 88 LEU CB . 25787 1 953 . 1 1 75 75 LEU CD1 C 13 25.343 . . 2 . . . A 88 LEU CD1 . 25787 1 954 . 1 1 75 75 LEU CD2 C 13 22.627 . . 2 . . . A 88 LEU CD2 . 25787 1 955 . 1 1 75 75 LEU N N 15 117.541 . . 1 . . . A 88 LEU N . 25787 1 956 . 1 1 76 76 SER H H 1 7.951 . . 1 . . . A 89 SER H . 25787 1 957 . 1 1 76 76 SER HA H 1 4.467 . . 1 . . . A 89 SER HA . 25787 1 958 . 1 1 76 76 SER HB2 H 1 4.036 . . 2 . . . A 89 SER HB2 . 25787 1 959 . 1 1 76 76 SER HB3 H 1 4.036 . . 2 . . . A 89 SER HB3 . 25787 1 960 . 1 1 76 76 SER C C 13 174.88 . . 1 . . . A 89 SER C . 25787 1 961 . 1 1 76 76 SER CA C 13 59.957 . . 1 . . . A 89 SER CA . 25787 1 962 . 1 1 76 76 SER CB C 13 63.956 . . 1 . . . A 89 SER CB . 25787 1 963 . 1 1 76 76 SER N N 15 113.194 . . 1 . . . A 89 SER N . 25787 1 964 . 1 1 77 77 ARG H H 1 7.913 . . 1 . . . A 90 ARG H . 25787 1 965 . 1 1 77 77 ARG HA H 1 4.705 . . 1 . . . A 90 ARG HA . 25787 1 966 . 1 1 77 77 ARG HB2 H 1 2.072 . . 2 . . . A 90 ARG HB2 . 25787 1 967 . 1 1 77 77 ARG HB3 H 1 1.839 . . 2 . . . A 90 ARG HB3 . 25787 1 968 . 1 1 77 77 ARG HG2 H 1 1.724 . . 2 . . . A 90 ARG HG2 . 25787 1 969 . 1 1 77 77 ARG HG3 H 1 1.648 . . 2 . . . A 90 ARG HG3 . 25787 1 970 . 1 1 77 77 ARG HD2 H 1 3.17 . . 2 . . . A 90 ARG HD2 . 25787 1 971 . 1 1 77 77 ARG HD3 H 1 3.17 . . 2 . . . A 90 ARG HD3 . 25787 1 972 . 1 1 77 77 ARG C C 13 175.626 . . 1 . . . A 90 ARG C . 25787 1 973 . 1 1 77 77 ARG CA C 13 53.937 . . 1 . . . A 90 ARG CA . 25787 1 974 . 1 1 77 77 ARG CB C 13 29.589 . . 1 . . . A 90 ARG CB . 25787 1 975 . 1 1 77 77 ARG CG C 13 26.798 . . 1 . . . A 90 ARG CG . 25787 1 976 . 1 1 77 77 ARG CD C 13 42.207 . . 1 . . . A 90 ARG CD . 25787 1 977 . 1 1 77 77 ARG N N 15 121.967 . . 1 . . . A 90 ARG N . 25787 1 978 . 1 1 78 78 SER H H 1 7.731 . . 1 . . . A 91 SER H . 25787 1 979 . 1 1 78 78 SER C C 13 173.346 . . 1 . . . A 91 SER C . 25787 1 980 . 1 1 78 78 SER CA C 13 57.077 . . 1 . . . A 91 SER CA . 25787 1 981 . 1 1 78 78 SER CB C 13 63.455 . . 1 . . . A 91 SER CB . 25787 1 982 . 1 1 78 78 SER N N 15 117.139 . . 1 . . . A 91 SER N . 25787 1 983 . 1 1 79 79 PRO HA H 1 4.423 . . 1 . . . A 92 PRO HA . 25787 1 984 . 1 1 79 79 PRO HB2 H 1 2.149 . . 2 . . . A 92 PRO HB2 . 25787 1 985 . 1 1 79 79 PRO HB3 H 1 1.873 . . 2 . . . A 92 PRO HB3 . 25787 1 986 . 1 1 79 79 PRO HG2 H 1 1.869 . . 2 . . . A 92 PRO HG2 . 25787 1 987 . 1 1 79 79 PRO HG3 H 1 1.79 . . 2 . . . A 92 PRO HG3 . 25787 1 988 . 1 1 79 79 PRO HD2 H 1 3.386 . . 2 . . . A 92 PRO HD2 . 25787 1 989 . 1 1 79 79 PRO HD3 H 1 3.595 . . 2 . . . A 92 PRO HD3 . 25787 1 990 . 1 1 79 79 PRO CA C 13 63.392 . . 1 . . . A 92 PRO CA . 25787 1 991 . 1 1 79 79 PRO CB C 13 31.895 . . 1 . . . A 92 PRO CB . 25787 1 992 . 1 1 79 79 PRO CG C 13 27.278 . . 1 . . . A 92 PRO CG . 25787 1 993 . 1 1 79 79 PRO CD C 13 50.806 . . 1 . . . A 92 PRO CD . 25787 1 994 . 1 1 80 80 GLU H H 1 8.056 . . 1 . . . A 93 GLU H . 25787 1 995 . 1 1 80 80 GLU HB2 H 1 2.225 . . 2 . . . A 93 GLU HB2 . 25787 1 996 . 1 1 80 80 GLU HB3 H 1 2.039 . . 2 . . . A 93 GLU HB3 . 25787 1 997 . 1 1 80 80 GLU HG2 H 1 2.026 . . 2 . . . A 93 GLU HG2 . 25787 1 998 . 1 1 80 80 GLU HG3 H 1 1.877 . . 2 . . . A 93 GLU HG3 . 25787 1 999 . 1 1 80 80 GLU C C 13 176.315 . . 1 . . . A 93 GLU C . 25787 1 1000 . 1 1 80 80 GLU CA C 13 56.856 . . 1 . . . A 93 GLU CA . 25787 1 1001 . 1 1 80 80 GLU CB C 13 31.192 . . 1 . . . A 93 GLU CB . 25787 1 1002 . 1 1 80 80 GLU CG C 13 36.519 . . 1 . . . A 93 GLU CG . 25787 1 1003 . 1 1 80 80 GLU N N 15 126.242 . . 1 . . . A 93 GLU N . 25787 1 stop_ save_