data_25546 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25546 _Entry.Title ; MDMX-295 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-03-20 _Entry.Accession_date 2015-03-20 _Entry.Last_release_date 2016-01-25 _Entry.Original_release_date 2016-01-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.93 _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 Christy Grace . . . . 25546 2 Richard Kriwacki . . . . 25546 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' . 25546 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID MDMX . 25546 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25546 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 398 25546 '15N chemical shifts' 94 25546 '1H chemical shifts' 687 25546 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 1 . . 2016-01-25 . original BMRB . 25546 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25536 MDMX-057 25546 PDB 2N0U MDMX-057 25546 PDB 2N14 'BMRB Entry Tracking System' 25546 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25546 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Monitoring ligand induced protein ordering in drug discovery ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Christy Grace . R. . . 25546 1 2 Richard Kriwacki . W. . . 25546 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25546 _Assembly.ID 1 _Assembly.Name MDMX-295 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 1 $entity_1 A . yes native no no . . . 25546 1 2 entity_2 2 $entity_CM5 B . yes native no no . . . 25546 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25546 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; QINQVRPKLPLLKILHAAGA QGEMFTVKEVMHYLGQYIMV KQLYDQQEQHMVYCGGDLLG ELLGRQSFSVKDPSPLYDML RKNLVTLAT ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 89 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10160.976 _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 23 GLN . 25546 1 2 24 ILE . 25546 1 3 25 ASN . 25546 1 4 26 GLN . 25546 1 5 27 VAL . 25546 1 6 28 ARG . 25546 1 7 29 PRO . 25546 1 8 30 LYS . 25546 1 9 31 LEU . 25546 1 10 32 PRO . 25546 1 11 33 LEU . 25546 1 12 34 LEU . 25546 1 13 35 LYS . 25546 1 14 36 ILE . 25546 1 15 37 LEU . 25546 1 16 38 HIS . 25546 1 17 39 ALA . 25546 1 18 40 ALA . 25546 1 19 41 GLY . 25546 1 20 42 ALA . 25546 1 21 43 GLN . 25546 1 22 44 GLY . 25546 1 23 45 GLU . 25546 1 24 46 MET . 25546 1 25 47 PHE . 25546 1 26 48 THR . 25546 1 27 49 VAL . 25546 1 28 50 LYS . 25546 1 29 51 GLU . 25546 1 30 52 VAL . 25546 1 31 53 MET . 25546 1 32 54 HIS . 25546 1 33 55 TYR . 25546 1 34 56 LEU . 25546 1 35 57 GLY . 25546 1 36 58 GLN . 25546 1 37 59 TYR . 25546 1 38 60 ILE . 25546 1 39 61 MET . 25546 1 40 62 VAL . 25546 1 41 63 LYS . 25546 1 42 64 GLN . 25546 1 43 65 LEU . 25546 1 44 66 TYR . 25546 1 45 67 ASP . 25546 1 46 68 GLN . 25546 1 47 69 GLN . 25546 1 48 70 GLU . 25546 1 49 71 GLN . 25546 1 50 72 HIS . 25546 1 51 73 MET . 25546 1 52 74 VAL . 25546 1 53 75 TYR . 25546 1 54 76 CYS . 25546 1 55 77 GLY . 25546 1 56 78 GLY . 25546 1 57 79 ASP . 25546 1 58 80 LEU . 25546 1 59 81 LEU . 25546 1 60 82 GLY . 25546 1 61 83 GLU . 25546 1 62 84 LEU . 25546 1 63 85 LEU . 25546 1 64 86 GLY . 25546 1 65 87 ARG . 25546 1 66 88 GLN . 25546 1 67 89 SER . 25546 1 68 90 PHE . 25546 1 69 91 SER . 25546 1 70 92 VAL . 25546 1 71 93 LYS . 25546 1 72 94 ASP . 25546 1 73 95 PRO . 25546 1 74 96 SER . 25546 1 75 97 PRO . 25546 1 76 98 LEU . 25546 1 77 99 TYR . 25546 1 78 100 ASP . 25546 1 79 101 MET . 25546 1 80 102 LEU . 25546 1 81 103 ARG . 25546 1 82 104 LYS . 25546 1 83 105 ASN . 25546 1 84 106 LEU . 25546 1 85 107 VAL . 25546 1 86 108 THR . 25546 1 87 109 LEU . 25546 1 88 110 ALA . 25546 1 89 111 THR . 25546 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 . GLN 1 1 25546 1 . ILE 2 2 25546 1 . ASN 3 3 25546 1 . GLN 4 4 25546 1 . VAL 5 5 25546 1 . ARG 6 6 25546 1 . PRO 7 7 25546 1 . LYS 8 8 25546 1 . LEU 9 9 25546 1 . PRO 10 10 25546 1 . LEU 11 11 25546 1 . LEU 12 12 25546 1 . LYS 13 13 25546 1 . ILE 14 14 25546 1 . LEU 15 15 25546 1 . HIS 16 16 25546 1 . ALA 17 17 25546 1 . ALA 18 18 25546 1 . GLY 19 19 25546 1 . ALA 20 20 25546 1 . GLN 21 21 25546 1 . GLY 22 22 25546 1 . GLU 23 23 25546 1 . MET 24 24 25546 1 . PHE 25 25 25546 1 . THR 26 26 25546 1 . VAL 27 27 25546 1 . LYS 28 28 25546 1 . GLU 29 29 25546 1 . VAL 30 30 25546 1 . MET 31 31 25546 1 . HIS 32 32 25546 1 . TYR 33 33 25546 1 . LEU 34 34 25546 1 . GLY 35 35 25546 1 . GLN 36 36 25546 1 . TYR 37 37 25546 1 . ILE 38 38 25546 1 . MET 39 39 25546 1 . VAL 40 40 25546 1 . LYS 41 41 25546 1 . GLN 42 42 25546 1 . LEU 43 43 25546 1 . TYR 44 44 25546 1 . ASP 45 45 25546 1 . GLN 46 46 25546 1 . GLN 47 47 25546 1 . GLU 48 48 25546 1 . GLN 49 49 25546 1 . HIS 50 50 25546 1 . MET 51 51 25546 1 . VAL 52 52 25546 1 . TYR 53 53 25546 1 . CYS 54 54 25546 1 . GLY 55 55 25546 1 . GLY 56 56 25546 1 . ASP 57 57 25546 1 . LEU 58 58 25546 1 . LEU 59 59 25546 1 . GLY 60 60 25546 1 . GLU 61 61 25546 1 . LEU 62 62 25546 1 . LEU 63 63 25546 1 . GLY 64 64 25546 1 . ARG 65 65 25546 1 . GLN 66 66 25546 1 . SER 67 67 25546 1 . PHE 68 68 25546 1 . SER 69 69 25546 1 . VAL 70 70 25546 1 . LYS 71 71 25546 1 . ASP 72 72 25546 1 . PRO 73 73 25546 1 . SER 74 74 25546 1 . PRO 75 75 25546 1 . LEU 76 76 25546 1 . TYR 77 77 25546 1 . ASP 78 78 25546 1 . MET 79 79 25546 1 . LEU 80 80 25546 1 . ARG 81 81 25546 1 . LYS 82 82 25546 1 . ASN 83 83 25546 1 . LEU 84 84 25546 1 . VAL 85 85 25546 1 . THR 86 86 25546 1 . LEU 87 87 25546 1 . ALA 88 88 25546 1 . THR 89 89 25546 1 stop_ save_ save_entity_CM5 _Entity.Sf_category entity _Entity.Sf_framecode entity_CM5 _Entity.Entry_ID 25546 _Entity.ID 2 _Entity.BMRB_code CM5 _Entity.Name entity_CM5 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CM5 _Entity.Nonpolymer_comp_label $chem_comp_CM5 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 494.573 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE BMRB 25546 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE BMRB 25546 2 CM5 'Three letter code' 25546 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CM5 $chem_comp_CM5 25546 2 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 25546 _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_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25546 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 25546 _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_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . BL21(DE3) . . . 25546 1 2 2 $entity_CM5 . 'chemical synthesis' . . . . . . . . . . . . . . . . 25546 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CM5 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CM5 _Chem_comp.Entry_ID 25546 _Chem_comp.ID CM5 _Chem_comp.Provenance PDB _Chem_comp.Name 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CM5 _Chem_comp.PDB_code CM5 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CM5 _Chem_comp.Number_atoms_all 76 _Chem_comp.Number_atoms_nh 34 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C23H42O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h13-30H,1-12H2/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 '5-CYCLOHEXYLPENTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE; CYMAL-5' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C23 H42 O11' _Chem_comp.Formula_weight 494.573 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2BDM _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 C1CCC(CC1)CCCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 25546 CM5 C1CCC(CC1)CCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25546 CM5 ; InChI=1S/C23H42O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h13-30H,1-12H2/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1 ; InChI InChI 1.03 25546 CM5 O(CCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO SMILES ACDLabs 10.04 25546 CM5 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 25546 CM5 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 25546 CM5 RVTGFZGNOSKUDA-ZNGNCRBCSA-N InChIKey InChI 1.03 25546 CM5 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 ; (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(5-cyclohexylpentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25546 CM5 '5-cyclohexylpentyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside' 'SYSTEMATIC NAME' ACDLabs 10.04 25546 CM5 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 C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 95.194 . 36.050 . 15.024 . 9.533 0.953 -1.391 1 . 25546 CM5 C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 95.165 . 35.396 . 16.408 . 10.966 0.759 -0.891 2 . 25546 CM5 C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 96.584 . 35.215 . 16.953 . 11.086 1.301 0.535 3 . 25546 CM5 C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 97.319 . 36.557 . 16.994 . 10.120 0.547 1.450 4 . 25546 CM5 C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 97.346 . 37.199 . 15.604 . 8.687 0.741 0.950 5 . 25546 CM5 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 95.922 . 37.395 . 15.074 . 8.567 0.199 -0.476 6 . 25546 CM5 C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 95.953 . 38.042 . 13.688 . 7.134 0.393 -0.976 7 . 25546 CM5 C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 94.551 . 38.520 . 13.302 . 6.180 -0.460 -0.137 8 . 25546 CM5 C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 94.469 . 39.110 . 11.893 . 4.748 -0.265 -0.637 9 . 25546 CM5 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 95.357 . 40.341 . 11.698 . 3.794 -1.118 0.202 10 . 25546 CM5 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 94.758 . 41.235 . 10.610 . 2.362 -0.924 -0.299 11 . 25546 CM5 O12 O12 O12 O12 . O . . N 0 . . . 1 no no . . . . 93.541 . 41.770 . 11.152 . 1.471 -1.721 0.485 12 . 25546 CM5 C13 C13 C13 C13 . C . . R 0 . . . 1 no no . . . . 92.651 . 42.279 . 10.148 . 0.156 -1.497 -0.028 13 . 25546 CM5 C18 C18 C18 C18 . C . . R 0 . . . 1 no no . . . . 91.363 . 42.723 . 10.848 . -0.833 -2.418 0.689 14 . 25546 CM5 O22 O22 O22 O22 . O . . N 0 . . . 1 no no . . . . 90.728 . 41.578 . 11.423 . -0.448 -3.781 0.494 15 . 25546 CM5 C17 C17 C17 C17 . C . . R 0 . . . 1 no no . . . . 90.406 . 43.380 . 9.851 . -2.234 -2.194 0.109 16 . 25546 CM5 O21 O21 O21 O21 . O . . N 0 . . . 1 no no . . . . 89.314 . 43.964 . 10.564 . -3.194 -2.934 0.866 17 . 25546 CM5 O14 O14 O14 O14 . O . . N 0 . . . 1 no no . . . . 93.234 . 43.381 . 9.431 . -0.209 -0.135 0.186 18 . 25546 CM5 C15 C15 C15 C15 . C . . R 0 . . . 1 no no . . . . 92.353 . 43.867 . 8.404 . -1.443 0.095 -0.493 19 . 25546 CM5 C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 93.072 . 44.890 . 7.520 . -1.777 1.587 -0.450 20 . 25546 CM5 O20 O20 O20 O20 . O . . N 0 . . . 1 no no . . . . 93.504 . 46.000 . 8.312 . -0.776 2.320 -1.159 21 . 25546 CM5 C16 C16 C16 C16 . C . . S 0 . . . 1 no no . . . . 91.113 . 44.474 . 9.046 . -2.563 -0.699 0.184 22 . 25546 CM5 O23 O23 O23 O23 . O . . N 0 . . . 1 no no . . . . 90.209 . 44.992 . 8.058 . -3.800 -0.446 -0.485 23 . 25546 CM5 C24 C24 C24 C24 . C . . R 0 . . . 1 no no . . . . 89.449 . 46.089 . 8.590 . -4.840 -0.687 0.464 24 . 25546 CM5 O25 O25 O25 O25 . O . . N 0 . . . 1 no no . . . . 90.123 . 47.323 . 8.293 . -4.893 0.394 1.394 25 . 25546 CM5 C26 C26 C26 C26 . C . . R 0 . . . 1 no no . . . . 90.354 . 47.527 . 6.887 . -4.981 1.604 0.644 26 . 25546 CM5 C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . 91.042 . 48.887 . 6.745 . -4.847 2.799 1.590 27 . 25546 CM5 O31 O31 O31 O31 . O . . N 0 . . . 1 no no . . . . 91.317 . 49.163 . 5.369 . -3.541 2.804 2.170 28 . 25546 CM5 C27 C27 C27 C27 . C . . S 0 . . . 1 no no . . . . 89.031 . 47.538 . 6.115 . -6.331 1.671 -0.073 29 . 25546 CM5 O32 O32 O32 O32 . O . . N 0 . . . 1 no no . . . . 89.293 . 47.557 . 4.709 . -6.426 2.898 -0.800 30 . 25546 CM5 C28 C28 C28 C28 . C . . S 0 . . . 1 no no . . . . 88.208 . 46.287 . 6.432 . -6.440 0.490 -1.044 31 . 25546 CM5 O33 O33 O33 O33 . O . . N 0 . . . 1 no no . . . . 86.916 . 46.408 . 5.831 . -7.751 0.452 -1.612 32 . 25546 CM5 C29 C29 C29 C29 . C . . R 0 . . . 1 no no . . . . 88.061 . 46.125 . 7.946 . -6.178 -0.806 -0.269 33 . 25546 CM5 O34 O34 O34 O34 . O . . N 0 . . . 1 no no . . . . 87.349 . 44.922 . 8.244 . -6.129 -1.908 -1.178 34 . 25546 CM5 H71 H71 H71 1H7 . H . . N 0 . . . 1 no no . . . . 94.170 . 36.151 . 14.594 . 9.448 0.567 -2.407 35 . 25546 CM5 H72 H72 H72 2H7 . H . . N 0 . . . 1 no no . . . . 95.633 . 35.371 . 14.256 . 9.287 2.015 -1.384 36 . 25546 CM5 H81 H81 H81 1H8 . H . . N 0 . . . 1 no no . . . . 94.601 . 34.434 . 16.398 . 11.212 -0.303 -0.898 37 . 25546 CM5 H82 H82 H82 2H8 . H . . N 0 . . . 1 no no . . . . 94.519 . 35.963 . 17.119 . 11.655 1.296 -1.543 38 . 25546 CM5 H91 H91 H91 1H9 . H . . N 0 . . . 1 no no . . . . 97.154 . 34.448 . 16.378 . 12.107 1.162 0.891 39 . 25546 CM5 H92 H92 H92 2H9 . H . . N 0 . . . 1 no no . . . . 96.585 . 34.712 . 17.948 . 10.840 2.362 0.542 40 . 25546 CM5 H101 H101 H101 1H10 . H . . N 0 . . . 0 no no . . . . 98.343 . 36.455 . 17.423 . 10.366 -0.515 1.443 41 . 25546 CM5 H102 H102 H102 2H10 . H . . N 0 . . . 0 no no . . . . 96.886 . 37.243 . 17.759 . 10.205 0.933 2.466 42 . 25546 CM5 H111 H111 H111 1H11 . H . . N 0 . . . 0 no no . . . . 97.977 . 36.618 . 14.892 . 8.441 1.803 0.957 43 . 25546 CM5 H112 H112 H112 2H11 . H . . N 0 . . . 0 no no . . . . 97.925 . 38.152 . 15.599 . 7.998 0.204 1.602 44 . 25546 CM5 H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 95.370 . 38.075 . 15.764 . 8.813 -0.863 -0.483 45 . 25546 CM5 H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . 96.389 . 37.362 . 12.919 . 7.070 0.089 -2.021 46 . 25546 CM5 H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . 96.706 . 38.862 . 13.626 . 6.857 1.444 -0.886 47 . 25546 CM5 H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . 94.161 . 39.244 . 14.055 . 6.245 -0.156 0.908 48 . 25546 CM5 H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . 93.807 . 37.700 . 13.429 . 6.458 -1.510 -0.228 49 . 25546 CM5 H31A H31A H31A 1H3 . H . . N 0 . . . 0 no no . . . . 93.412 . 39.337 . 11.620 . 4.683 -0.569 -1.682 50 . 25546 CM5 H32A H32A H32A 2H3 . H . . N 0 . . . 0 no no . . . . 94.695 . 38.334 . 11.125 . 4.471 0.785 -0.547 51 . 25546 CM5 H21A H21A H21A 1H2 . H . . N 0 . . . 0 no no . . . . 96.416 . 40.067 . 11.482 . 3.859 -0.814 1.246 52 . 25546 CM5 H22A H22A H22A 2H2 . H . . N 0 . . . 0 no no . . . . 95.527 . 40.894 . 12.652 . 4.071 -2.169 0.111 53 . 25546 CM5 H11 H11 H11 1H1 . H . . N 0 . . . 1 no no . . . . 94.616 . 40.712 . 9.636 . 2.297 -1.228 -1.343 54 . 25546 CM5 H12 H12 H12 2H1 . H . . N 0 . . . 1 no no . . . . 95.462 . 42.019 . 10.244 . 2.084 0.126 -0.208 55 . 25546 CM5 H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 92.441 . 41.481 . 9.399 . 0.143 -1.712 -1.097 56 . 25546 CM5 H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . 91.619 . 43.465 . 11.640 . -0.839 -2.189 1.754 57 . 25546 CM5 H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 89.929 . 41.853 . 11.857 . 0.437 -3.878 0.872 58 . 25546 CM5 H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 90.042 . 42.597 . 9.146 . -2.257 -2.521 -0.931 59 . 25546 CM5 H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 88.720 . 44.372 . 9.945 . -2.950 -3.867 0.791 60 . 25546 CM5 H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 92.041 . 43.018 . 7.753 . -1.350 -0.226 -1.530 61 . 25546 CM5 H191 H191 H191 1H19 . H . . N 0 . . . 0 no no . . . . 92.444 . 45.211 . 6.656 . -2.748 1.756 -0.914 62 . 25546 CM5 H192 H192 H192 2H19 . H . . N 0 . . . 0 no no . . . . 93.912 . 44.432 . 6.948 . -1.807 1.923 0.587 63 . 25546 CM5 H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 93.950 . 46.635 . 7.764 . -1.024 3.253 -1.108 64 . 25546 CM5 H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 91.424 . 45.320 . 9.703 . -2.645 -0.395 1.228 65 . 25546 CM5 H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . 89.348 . 45.958 . 9.693 . -4.635 -1.614 0.999 66 . 25546 CM5 H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . 90.981 . 46.704 . 6.472 . -4.178 1.633 -0.093 67 . 25546 CM5 H301 H301 H301 1H30 . H . . N 0 . . . 0 no no . . . . 91.960 . 48.957 . 7.375 . -5.595 2.724 2.379 68 . 25546 CM5 H302 H302 H302 2H30 . H . . N 0 . . . 0 no no . . . . 90.452 . 49.703 . 7.223 . -5.000 3.723 1.032 69 . 25546 CM5 H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 91.744 . 50.007 . 5.281 . -3.499 3.571 2.757 70 . 25546 CM5 H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . 88.461 . 48.447 . 6.420 . -7.137 1.618 0.659 71 . 25546 CM5 H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 88.473 . 47.564 . 4.230 . -7.286 2.895 -1.242 72 . 25546 CM5 H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . 88.729 . 45.390 . 6.024 . -5.701 0.597 -1.837 73 . 25546 CM5 H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . 86.405 . 45.632 . 6.028 . -7.777 -0.312 -2.204 74 . 25546 CM5 H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . 87.487 . 46.989 . 8.356 . -6.977 -0.966 0.455 75 . 25546 CM5 H34 H34 H34 H34 . H . . N 0 . . . 1 no no . . . . 86.488 . 44.944 . 7.844 . -5.956 -2.699 -0.649 76 . 25546 CM5 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C7 C8 no N 1 . 25546 CM5 2 . SING C7 C6 no N 2 . 25546 CM5 3 . SING C7 H71 no N 3 . 25546 CM5 4 . SING C7 H72 no N 4 . 25546 CM5 5 . SING C8 C9 no N 5 . 25546 CM5 6 . SING C8 H81 no N 6 . 25546 CM5 7 . SING C8 H82 no N 7 . 25546 CM5 8 . SING C9 C10 no N 8 . 25546 CM5 9 . SING C9 H91 no N 9 . 25546 CM5 10 . SING C9 H92 no N 10 . 25546 CM5 11 . SING C10 C11 no N 11 . 25546 CM5 12 . SING C10 H101 no N 12 . 25546 CM5 13 . SING C10 H102 no N 13 . 25546 CM5 14 . SING C11 C6 no N 14 . 25546 CM5 15 . SING C11 H111 no N 15 . 25546 CM5 16 . SING C11 H112 no N 16 . 25546 CM5 17 . SING C6 C5 no N 17 . 25546 CM5 18 . SING C6 H6 no N 18 . 25546 CM5 19 . SING C5 C4 no N 19 . 25546 CM5 20 . SING C5 H51 no N 20 . 25546 CM5 21 . SING C5 H52 no N 21 . 25546 CM5 22 . SING C4 C3 no N 22 . 25546 CM5 23 . SING C4 H41 no N 23 . 25546 CM5 24 . SING C4 H42 no N 24 . 25546 CM5 25 . SING C3 C2 no N 25 . 25546 CM5 26 . SING C3 H31A no N 26 . 25546 CM5 27 . SING C3 H32A no N 27 . 25546 CM5 28 . SING C2 C1 no N 28 . 25546 CM5 29 . SING C2 H21A no N 29 . 25546 CM5 30 . SING C2 H22A no N 30 . 25546 CM5 31 . SING C1 O12 no N 31 . 25546 CM5 32 . SING C1 H11 no N 32 . 25546 CM5 33 . SING C1 H12 no N 33 . 25546 CM5 34 . SING O12 C13 no N 34 . 25546 CM5 35 . SING C13 C18 no N 35 . 25546 CM5 36 . SING C13 O14 no N 36 . 25546 CM5 37 . SING C13 H13 no N 37 . 25546 CM5 38 . SING C18 O22 no N 38 . 25546 CM5 39 . SING C18 C17 no N 39 . 25546 CM5 40 . SING C18 H18 no N 40 . 25546 CM5 41 . SING O22 H22 no N 41 . 25546 CM5 42 . SING C17 O21 no N 42 . 25546 CM5 43 . SING C17 C16 no N 43 . 25546 CM5 44 . SING C17 H17 no N 44 . 25546 CM5 45 . SING O21 H21 no N 45 . 25546 CM5 46 . SING O14 C15 no N 46 . 25546 CM5 47 . SING C15 C19 no N 47 . 25546 CM5 48 . SING C15 C16 no N 48 . 25546 CM5 49 . SING C15 H15 no N 49 . 25546 CM5 50 . SING C19 O20 no N 50 . 25546 CM5 51 . SING C19 H191 no N 51 . 25546 CM5 52 . SING C19 H192 no N 52 . 25546 CM5 53 . SING O20 H20 no N 53 . 25546 CM5 54 . SING C16 O23 no N 54 . 25546 CM5 55 . SING C16 H16 no N 55 . 25546 CM5 56 . SING O23 C24 no N 56 . 25546 CM5 57 . SING C24 O25 no N 57 . 25546 CM5 58 . SING C24 C29 no N 58 . 25546 CM5 59 . SING C24 H24 no N 59 . 25546 CM5 60 . SING O25 C26 no N 60 . 25546 CM5 61 . SING C26 C30 no N 61 . 25546 CM5 62 . SING C26 C27 no N 62 . 25546 CM5 63 . SING C26 H26 no N 63 . 25546 CM5 64 . SING C30 O31 no N 64 . 25546 CM5 65 . SING C30 H301 no N 65 . 25546 CM5 66 . SING C30 H302 no N 66 . 25546 CM5 67 . SING O31 H31 no N 67 . 25546 CM5 68 . SING C27 O32 no N 68 . 25546 CM5 69 . SING C27 C28 no N 69 . 25546 CM5 70 . SING C27 H27 no N 70 . 25546 CM5 71 . SING O32 H32 no N 71 . 25546 CM5 72 . SING C28 O33 no N 72 . 25546 CM5 73 . SING C28 C29 no N 73 . 25546 CM5 74 . SING C28 H28 no N 74 . 25546 CM5 75 . SING O33 H33 no N 75 . 25546 CM5 76 . SING C29 O34 no N 76 . 25546 CM5 77 . SING C29 H29 no N 77 . 25546 CM5 78 . SING O34 H34 no N 78 . 25546 CM5 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25546 _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 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 25546 1 2 entity_2 'natural abundance' . . 2 $entity_CM5 . . 0.6 . . mM . . . . 25546 1 3 Nacl 'natural abundance' . . . . . . 200 . . mM . . . . 25546 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25546 _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 'ionic strength' 200 . mM 25546 1 pH 6.5 . pH 25546 1 pressure 1 . atm 25546 1 temperature 298 . K 25546 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25546 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25546 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25546 1 processing 25546 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25546 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25546 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25546 2 'peak picking' 25546 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25546 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 25546 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25546 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 25546 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25546 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 25546 _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 . . . 25546 1 2 spectrometer_2 Bruker Avance . 800 . . . 25546 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 25546 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25546 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25546 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25546 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25546 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25546 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25546 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25546 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25546 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25546 1 10 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25546 1 11 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25546 1 12 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25546 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 25546 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25546 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 25546 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25546 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 25546 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _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 1 '2D 1H-15N HSQC' . . . 25546 1 2 '2D 1H-13C HSQC' . . . 25546 1 3 '2D 1H-13C HSQC aromatic' . . . 25546 1 4 '3D HNCA' . . . 25546 1 5 '3D HNCACB' . . . 25546 1 6 '3D CBCA(CO)NH' . . . 25546 1 7 '3D HNCO' . . . 25546 1 8 '3D HCCH-TOCSY' . . . 25546 1 9 '3D 1H-15N NOESY' . . . 25546 1 10 '3D 1H-15N TOCSY' . . . 25546 1 11 '3D 1H-13C NOESY aliphatic' . . . 25546 1 12 '3D 1H-13C NOESY aromatic' . . . 25546 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $CARA . . 25546 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 GLN H H 1 8.533 0.02 . 1 . . . A 23 GLN H1 . 25546 1 2 . 1 1 1 1 GLN HA H 1 4.317 0.02 . 1 . . . A 23 GLN HA . 25546 1 3 . 1 1 1 1 GLN HB2 H 1 1.91 0.02 . 1 . . . A 23 GLN HB2 . 25546 1 4 . 1 1 1 1 GLN HB3 H 1 1.91 0.02 . 1 . . . A 23 GLN HB3 . 25546 1 5 . 1 1 1 1 GLN HG2 H 1 2.291 0.02 . 1 . . . A 23 GLN HG2 . 25546 1 6 . 1 1 1 1 GLN HG3 H 1 2.291 0.02 . 1 . . . A 23 GLN HG3 . 25546 1 7 . 1 1 1 1 GLN C C 13 175.885 0.3 . 1 . . . A 23 GLN C . 25546 1 8 . 1 1 1 1 GLN CA C 13 56.053 0.3 . 1 . . . A 23 GLN CA . 25546 1 9 . 1 1 1 1 GLN CB C 13 29.693 0.3 . 1 . . . A 23 GLN CB . 25546 1 10 . 1 1 1 1 GLN CG C 13 34.049 0.3 . 1 . . . A 23 GLN CG . 25546 1 11 . 1 1 1 1 GLN N N 15 121.991 0.3 . 1 . . . A 23 GLN N . 25546 1 12 . 1 1 2 2 ILE H H 1 8.127 0.02 . 1 . . . A 24 ILE H . 25546 1 13 . 1 1 2 2 ILE HA H 1 4.149 0.02 . 1 . . . A 24 ILE HA . 25546 1 14 . 1 1 2 2 ILE HB H 1 1.807 0.02 . 1 . . . A 24 ILE HB . 25546 1 15 . 1 1 2 2 ILE HG12 H 1 1.384 0.02 . 2 . . . A 24 ILE HG12 . 25546 1 16 . 1 1 2 2 ILE HG13 H 1 1.117 0.02 . 2 . . . A 24 ILE HG13 . 25546 1 17 . 1 1 2 2 ILE HG21 H 1 0.859 0.02 . 1 . . . A 24 ILE HG21 . 25546 1 18 . 1 1 2 2 ILE HG22 H 1 0.859 0.02 . 1 . . . A 24 ILE HG22 . 25546 1 19 . 1 1 2 2 ILE HG23 H 1 0.859 0.02 . 1 . . . A 24 ILE HG23 . 25546 1 20 . 1 1 2 2 ILE HD11 H 1 0.799 0.02 . 1 . . . A 24 ILE HD11 . 25546 1 21 . 1 1 2 2 ILE HD12 H 1 0.799 0.02 . 1 . . . A 24 ILE HD12 . 25546 1 22 . 1 1 2 2 ILE HD13 H 1 0.799 0.02 . 1 . . . A 24 ILE HD13 . 25546 1 23 . 1 1 2 2 ILE C C 13 175.65 0.3 . 1 . . . A 24 ILE C . 25546 1 24 . 1 1 2 2 ILE CA C 13 61.085 0.3 . 1 . . . A 24 ILE CA . 25546 1 25 . 1 1 2 2 ILE CB C 13 38.887 0.3 . 1 . . . A 24 ILE CB . 25546 1 26 . 1 1 2 2 ILE CG1 C 13 27.224 0.3 . 1 . . . A 24 ILE CG1 . 25546 1 27 . 1 1 2 2 ILE CG2 C 13 17.844 0.3 . 1 . . . A 24 ILE CG2 . 25546 1 28 . 1 1 2 2 ILE CD1 C 13 13.147 0.3 . 1 . . . A 24 ILE CD1 . 25546 1 29 . 1 1 2 2 ILE N N 15 120.769 0.3 . 1 . . . A 24 ILE N . 25546 1 30 . 1 1 3 3 ASN H H 1 8.441 0.02 . 1 . . . A 25 ASN H . 25546 1 31 . 1 1 3 3 ASN HA H 1 4.717 0.02 . 1 . . . A 25 ASN HA . 25546 1 32 . 1 1 3 3 ASN HB2 H 1 2.78 0.02 . 2 . . . A 25 ASN HB2 . 25546 1 33 . 1 1 3 3 ASN HB3 H 1 2.74 0.02 . 2 . . . A 25 ASN HB3 . 25546 1 34 . 1 1 3 3 ASN HD21 H 1 7.536 0.02 . 1 . . . A 25 ASN HD21 . 25546 1 35 . 1 1 3 3 ASN HD22 H 1 6.786 0.02 . 1 . . . A 25 ASN HD22 . 25546 1 36 . 1 1 3 3 ASN C C 13 174.775 0.3 . 1 . . . A 25 ASN C . 25546 1 37 . 1 1 3 3 ASN CA C 13 53.316 0.3 . 1 . . . A 25 ASN CA . 25546 1 38 . 1 1 3 3 ASN CB C 13 39.252 0.3 . 1 . . . A 25 ASN CB . 25546 1 39 . 1 1 3 3 ASN N N 15 121.926 0.3 . 1 . . . A 25 ASN N . 25546 1 40 . 1 1 3 3 ASN ND2 N 15 112.172 0.3 . 1 . . . A 25 ASN ND2 . 25546 1 41 . 1 1 4 4 GLN H H 1 8.206 0.02 . 1 . . . A 26 GLN H . 25546 1 42 . 1 1 4 4 GLN HA H 1 4.569 0.02 . 1 . . . A 26 GLN HA . 25546 1 43 . 1 1 4 4 GLN HB2 H 1 1.873 0.02 . 1 . . . A 26 GLN HB2 . 25546 1 44 . 1 1 4 4 GLN HB3 H 1 1.873 0.02 . 1 . . . A 26 GLN HB3 . 25546 1 45 . 1 1 4 4 GLN HG2 H 1 2.231 0.02 . 2 . . . A 26 GLN HG2 . 25546 1 46 . 1 1 4 4 GLN HG3 H 1 1.999 0.02 . 2 . . . A 26 GLN HG3 . 25546 1 47 . 1 1 4 4 GLN HE21 H 1 7.277 0.02 . 1 . . . A 26 GLN HE21 . 25546 1 48 . 1 1 4 4 GLN HE22 H 1 6.633 0.02 . 1 . . . A 26 GLN HE22 . 25546 1 49 . 1 1 4 4 GLN C C 13 175.291 0.3 . 1 . . . A 26 GLN C . 25546 1 50 . 1 1 4 4 GLN CA C 13 55.531 0.3 . 1 . . . A 26 GLN CA . 25546 1 51 . 1 1 4 4 GLN CB C 13 31.943 0.3 . 1 . . . A 26 GLN CB . 25546 1 52 . 1 1 4 4 GLN CG C 13 34.763 0.3 . 1 . . . A 26 GLN CG . 25546 1 53 . 1 1 4 4 GLN N N 15 118.882 0.3 . 1 . . . A 26 GLN N . 25546 1 54 . 1 1 4 4 GLN NE2 N 15 110.912 0.3 . 1 . . . A 26 GLN NE2 . 25546 1 55 . 1 1 5 5 VAL H H 1 9.411 0.02 . 1 . . . A 27 VAL H . 25546 1 56 . 1 1 5 5 VAL HA H 1 4.849 0.02 . 1 . . . A 27 VAL HA . 25546 1 57 . 1 1 5 5 VAL HB H 1 1.854 0.02 . 1 . . . A 27 VAL HB . 25546 1 58 . 1 1 5 5 VAL HG11 H 1 0.714 0.02 . 2 . . . A 27 VAL HG11 . 25546 1 59 . 1 1 5 5 VAL HG12 H 1 0.714 0.02 . 2 . . . A 27 VAL HG12 . 25546 1 60 . 1 1 5 5 VAL HG13 H 1 0.714 0.02 . 2 . . . A 27 VAL HG13 . 25546 1 61 . 1 1 5 5 VAL HG21 H 1 0.773 0.02 . 2 . . . A 27 VAL HG21 . 25546 1 62 . 1 1 5 5 VAL HG22 H 1 0.773 0.02 . 2 . . . A 27 VAL HG22 . 25546 1 63 . 1 1 5 5 VAL HG23 H 1 0.773 0.02 . 2 . . . A 27 VAL HG23 . 25546 1 64 . 1 1 5 5 VAL C C 13 173.9 0.3 . 1 . . . A 27 VAL C . 25546 1 65 . 1 1 5 5 VAL CA C 13 58.943 0.3 . 1 . . . A 27 VAL CA . 25546 1 66 . 1 1 5 5 VAL CB C 13 35.761 0.3 . 1 . . . A 27 VAL CB . 25546 1 67 . 1 1 5 5 VAL CG1 C 13 19.226 0.3 . 1 . . . A 27 VAL CG1 . 25546 1 68 . 1 1 5 5 VAL CG2 C 13 22.242 0.3 . 1 . . . A 27 VAL CG2 . 25546 1 69 . 1 1 5 5 VAL N N 15 114.037 0.3 . 1 . . . A 27 VAL N . 25546 1 70 . 1 1 6 6 ARG H H 1 8.904 0.02 . 1 . . . A 28 ARG H . 25546 1 71 . 1 1 6 6 ARG HA H 1 5.453 0.02 . 1 . . . A 28 ARG HA . 25546 1 72 . 1 1 6 6 ARG HB2 H 1 1.87 0.02 . 2 . . . A 28 ARG HB2 . 25546 1 73 . 1 1 6 6 ARG HB3 H 1 1.575 0.02 . 2 . . . A 28 ARG HB3 . 25546 1 74 . 1 1 6 6 ARG HG2 H 1 1.665 0.02 . 2 . . . A 28 ARG HG2 . 25546 1 75 . 1 1 6 6 ARG HG3 H 1 1.442 0.02 . 2 . . . A 28 ARG HG3 . 25546 1 76 . 1 1 6 6 ARG HD2 H 1 3.089 0.02 . 1 . . . A 28 ARG HD2 . 25546 1 77 . 1 1 6 6 ARG HD3 H 1 3.089 0.02 . 1 . . . A 28 ARG HD3 . 25546 1 78 . 1 1 6 6 ARG HE H 1 7.222 0.02 . 1 . . . A 28 ARG HE . 25546 1 79 . 1 1 6 6 ARG CA C 13 52.421 0.3 . 1 . . . A 28 ARG CA . 25546 1 80 . 1 1 6 6 ARG CB C 13 33.438 0.3 . 1 . . . A 28 ARG CB . 25546 1 81 . 1 1 6 6 ARG CG C 13 27.629 0.3 . 1 . . . A 28 ARG CG . 25546 1 82 . 1 1 6 6 ARG CD C 13 43.804 0.3 . 1 . . . A 28 ARG CD . 25546 1 83 . 1 1 6 6 ARG N N 15 121.82 0.3 . 1 . . . A 28 ARG N . 25546 1 84 . 1 1 7 7 PRO HA H 1 4.996 0.02 . 1 . . . A 29 PRO HA . 25546 1 85 . 1 1 7 7 PRO HB2 H 1 1.851 0.02 . 2 . . . A 29 PRO HB2 . 25546 1 86 . 1 1 7 7 PRO HB3 H 1 1.711 0.02 . 2 . . . A 29 PRO HB3 . 25546 1 87 . 1 1 7 7 PRO HG2 H 1 1.806 0.02 . 2 . . . A 29 PRO HG2 . 25546 1 88 . 1 1 7 7 PRO HG3 H 1 1.395 0.02 . 2 . . . A 29 PRO HG3 . 25546 1 89 . 1 1 7 7 PRO HD2 H 1 4.134 0.02 . 2 . . . A 29 PRO HD2 . 25546 1 90 . 1 1 7 7 PRO HD3 H 1 4.017 0.02 . 2 . . . A 29 PRO HD3 . 25546 1 91 . 1 1 7 7 PRO CA C 13 61.767 0.3 . 1 . . . A 29 PRO CA . 25546 1 92 . 1 1 7 7 PRO CB C 13 32.078 0.3 . 1 . . . A 29 PRO CB . 25546 1 93 . 1 1 7 7 PRO CG C 13 28.065 0.3 . 1 . . . A 29 PRO CG . 25546 1 94 . 1 1 7 7 PRO CD C 13 51.607 0.3 . 1 . . . A 29 PRO CD . 25546 1 95 . 1 1 8 8 LYS H H 1 8.479 0.02 . 1 . . . A 30 LYS H . 25546 1 96 . 1 1 8 8 LYS HA H 1 4.202 0.02 . 1 . . . A 30 LYS HA . 25546 1 97 . 1 1 8 8 LYS HB2 H 1 2.009 0.02 . 2 . . . A 30 LYS HB2 . 25546 1 98 . 1 1 8 8 LYS HB3 H 1 1.875 0.02 . 2 . . . A 30 LYS HB3 . 25546 1 99 . 1 1 8 8 LYS HG2 H 1 1.31 0.02 . 1 . . . A 30 LYS HG2 . 25546 1 100 . 1 1 8 8 LYS HG3 H 1 1.31 0.02 . 1 . . . A 30 LYS HG3 . 25546 1 101 . 1 1 8 8 LYS HD2 H 1 1.56 0.02 . 1 . . . A 30 LYS HD2 . 25546 1 102 . 1 1 8 8 LYS HD3 H 1 1.56 0.02 . 1 . . . A 30 LYS HD3 . 25546 1 103 . 1 1 8 8 LYS HE2 H 1 2.868 0.02 . 1 . . . A 30 LYS HE2 . 25546 1 104 . 1 1 8 8 LYS HE3 H 1 2.868 0.02 . 1 . . . A 30 LYS HE3 . 25546 1 105 . 1 1 8 8 LYS C C 13 177.557 0.3 . 1 . . . A 30 LYS C . 25546 1 106 . 1 1 8 8 LYS CA C 13 57.645 0.3 . 1 . . . A 30 LYS CA . 25546 1 107 . 1 1 8 8 LYS CB C 13 33.858 0.3 . 1 . . . A 30 LYS CB . 25546 1 108 . 1 1 8 8 LYS CG C 13 27.294 0.3 . 1 . . . A 30 LYS CG . 25546 1 109 . 1 1 8 8 LYS CD C 13 29.329 0.3 . 1 . . . A 30 LYS CD . 25546 1 110 . 1 1 8 8 LYS CE C 13 42.109 0.3 . 1 . . . A 30 LYS CE . 25546 1 111 . 1 1 8 8 LYS N N 15 121.343 0.3 . 1 . . . A 30 LYS N . 25546 1 112 . 1 1 9 9 LEU H H 1 8.621 0.02 . 1 . . . A 31 LEU H . 25546 1 113 . 1 1 9 9 LEU HA H 1 4.066 0.02 . 1 . . . A 31 LEU HA . 25546 1 114 . 1 1 9 9 LEU HB2 H 1 1.688 0.02 . 1 . . . A 31 LEU HB2 . 25546 1 115 . 1 1 9 9 LEU HB3 H 1 1.688 0.02 . 1 . . . A 31 LEU HB3 . 25546 1 116 . 1 1 9 9 LEU HG H 1 1.606 0.02 . 1 . . . A 31 LEU HG . 25546 1 117 . 1 1 9 9 LEU HD11 H 1 0.9 0.02 . 1 . . . A 31 LEU HD11 . 25546 1 118 . 1 1 9 9 LEU HD12 H 1 0.9 0.02 . 1 . . . A 31 LEU HD12 . 25546 1 119 . 1 1 9 9 LEU HD13 H 1 0.9 0.02 . 1 . . . A 31 LEU HD13 . 25546 1 120 . 1 1 9 9 LEU CA C 13 59.993 0.3 . 1 . . . A 31 LEU CA . 25546 1 121 . 1 1 9 9 LEU CB C 13 39.677 0.3 . 1 . . . A 31 LEU CB . 25546 1 122 . 1 1 9 9 LEU CG C 13 27.078 0.3 . 1 . . . A 31 LEU CG . 25546 1 123 . 1 1 9 9 LEU CD1 C 13 24.218 0.3 . 1 . . . A 31 LEU CD1 . 25546 1 124 . 1 1 9 9 LEU N N 15 121.732 0.3 . 1 . . . A 31 LEU N . 25546 1 125 . 1 1 10 10 PRO HA H 1 4.135 0.02 . 1 . . . A 32 PRO HA . 25546 1 126 . 1 1 10 10 PRO HB2 H 1 2.247 0.02 . 2 . . . A 32 PRO HB2 . 25546 1 127 . 1 1 10 10 PRO HB3 H 1 1.62 0.02 . 2 . . . A 32 PRO HB3 . 25546 1 128 . 1 1 10 10 PRO HG2 H 1 1.961 0.02 . 2 . . . A 32 PRO HG2 . 25546 1 129 . 1 1 10 10 PRO HG3 H 1 1.915 0.02 . 2 . . . A 32 PRO HG3 . 25546 1 130 . 1 1 10 10 PRO HD2 H 1 3.72 0.02 . 2 . . . A 32 PRO HD2 . 25546 1 131 . 1 1 10 10 PRO HD3 H 1 3.439 0.02 . 2 . . . A 32 PRO HD3 . 25546 1 132 . 1 1 10 10 PRO CA C 13 66.355 0.3 . 1 . . . A 32 PRO CA . 25546 1 133 . 1 1 10 10 PRO CB C 13 31.303 0.3 . 1 . . . A 32 PRO CB . 25546 1 134 . 1 1 10 10 PRO CG C 13 28.651 0.3 . 1 . . . A 32 PRO CG . 25546 1 135 . 1 1 10 10 PRO CD C 13 49.842 0.3 . 1 . . . A 32 PRO CD . 25546 1 136 . 1 1 11 11 LEU H H 1 6.601 0.02 . 1 . . . A 33 LEU H . 25546 1 137 . 1 1 11 11 LEU HA H 1 3.982 0.02 . 1 . . . A 33 LEU HA . 25546 1 138 . 1 1 11 11 LEU HB2 H 1 1.811 0.02 . 2 . . . A 33 LEU HB2 . 25546 1 139 . 1 1 11 11 LEU HB3 H 1 1.095 0.02 . 2 . . . A 33 LEU HB3 . 25546 1 140 . 1 1 11 11 LEU HG H 1 1.243 0.02 . 1 . . . A 33 LEU HG . 25546 1 141 . 1 1 11 11 LEU HD11 H 1 0.696 0.02 . 2 . . . A 33 LEU HD11 . 25546 1 142 . 1 1 11 11 LEU HD12 H 1 0.696 0.02 . 2 . . . A 33 LEU HD12 . 25546 1 143 . 1 1 11 11 LEU HD13 H 1 0.696 0.02 . 2 . . . A 33 LEU HD13 . 25546 1 144 . 1 1 11 11 LEU HD21 H 1 0.672 0.02 . 2 . . . A 33 LEU HD21 . 25546 1 145 . 1 1 11 11 LEU HD22 H 1 0.672 0.02 . 2 . . . A 33 LEU HD22 . 25546 1 146 . 1 1 11 11 LEU HD23 H 1 0.672 0.02 . 2 . . . A 33 LEU HD23 . 25546 1 147 . 1 1 11 11 LEU C C 13 177.726 0.3 . 1 . . . A 33 LEU C . 25546 1 148 . 1 1 11 11 LEU CA C 13 55.985 0.3 . 1 . . . A 33 LEU CA . 25546 1 149 . 1 1 11 11 LEU CB C 13 41.687 0.3 . 1 . . . A 33 LEU CB . 25546 1 150 . 1 1 11 11 LEU CG C 13 27.386 0.3 . 1 . . . A 33 LEU CG . 25546 1 151 . 1 1 11 11 LEU CD1 C 13 27.248 0.3 . 1 . . . A 33 LEU CD1 . 25546 1 152 . 1 1 11 11 LEU CD2 C 13 22.729 0.3 . 1 . . . A 33 LEU CD2 . 25546 1 153 . 1 1 11 11 LEU N N 15 113.389 0.3 . 1 . . . A 33 LEU N . 25546 1 154 . 1 1 12 12 LEU H H 1 8.414 0.02 . 1 . . . A 34 LEU H . 25546 1 155 . 1 1 12 12 LEU HA H 1 3.399 0.02 . 1 . . . A 34 LEU HA . 25546 1 156 . 1 1 12 12 LEU HB2 H 1 1.676 0.02 . 2 . . . A 34 LEU HB2 . 25546 1 157 . 1 1 12 12 LEU HB3 H 1 1.217 0.02 . 2 . . . A 34 LEU HB3 . 25546 1 158 . 1 1 12 12 LEU HG H 1 1.623 0.02 . 1 . . . A 34 LEU HG . 25546 1 159 . 1 1 12 12 LEU HD11 H 1 0.882 0.02 . 2 . . . A 34 LEU HD11 . 25546 1 160 . 1 1 12 12 LEU HD12 H 1 0.882 0.02 . 2 . . . A 34 LEU HD12 . 25546 1 161 . 1 1 12 12 LEU HD13 H 1 0.882 0.02 . 2 . . . A 34 LEU HD13 . 25546 1 162 . 1 1 12 12 LEU HD21 H 1 0.843 0.02 . 2 . . . A 34 LEU HD21 . 25546 1 163 . 1 1 12 12 LEU HD22 H 1 0.843 0.02 . 2 . . . A 34 LEU HD22 . 25546 1 164 . 1 1 12 12 LEU HD23 H 1 0.843 0.02 . 2 . . . A 34 LEU HD23 . 25546 1 165 . 1 1 12 12 LEU C C 13 177.467 0.3 . 1 . . . A 34 LEU C . 25546 1 166 . 1 1 12 12 LEU CA C 13 58.071 0.3 . 1 . . . A 34 LEU CA . 25546 1 167 . 1 1 12 12 LEU CB C 13 41.726 0.3 . 1 . . . A 34 LEU CB . 25546 1 168 . 1 1 12 12 LEU CG C 13 27.011 0.3 . 1 . . . A 34 LEU CG . 25546 1 169 . 1 1 12 12 LEU CD1 C 13 24.036 0.3 . 1 . . . A 34 LEU CD1 . 25546 1 170 . 1 1 12 12 LEU CD2 C 13 25.409 0.3 . 1 . . . A 34 LEU CD2 . 25546 1 171 . 1 1 12 12 LEU N N 15 121.911 0.3 . 1 . . . A 34 LEU N . 25546 1 172 . 1 1 13 13 LYS H H 1 7.981 0.02 . 1 . . . A 35 LYS H . 25546 1 173 . 1 1 13 13 LYS HA H 1 3.807 0.02 . 1 . . . A 35 LYS HA . 25546 1 174 . 1 1 13 13 LYS HB2 H 1 1.77 0.02 . 2 . . . A 35 LYS HB2 . 25546 1 175 . 1 1 13 13 LYS HB3 H 1 1.707 0.02 . 2 . . . A 35 LYS HB3 . 25546 1 176 . 1 1 13 13 LYS HG2 H 1 1.327 0.02 . 1 . . . A 35 LYS HG2 . 25546 1 177 . 1 1 13 13 LYS HG3 H 1 1.327 0.02 . 1 . . . A 35 LYS HG3 . 25546 1 178 . 1 1 13 13 LYS HD2 H 1 1.57 0.02 . 1 . . . A 35 LYS HD2 . 25546 1 179 . 1 1 13 13 LYS HD3 H 1 1.57 0.02 . 1 . . . A 35 LYS HD3 . 25546 1 180 . 1 1 13 13 LYS HE2 H 1 2.842 0.02 . 1 . . . A 35 LYS HE2 . 25546 1 181 . 1 1 13 13 LYS HE3 H 1 2.842 0.02 . 1 . . . A 35 LYS HE3 . 25546 1 182 . 1 1 13 13 LYS C C 13 180.207 0.3 . 1 . . . A 35 LYS C . 25546 1 183 . 1 1 13 13 LYS CA C 13 59.83 0.3 . 1 . . . A 35 LYS CA . 25546 1 184 . 1 1 13 13 LYS CB C 13 32.193 0.3 . 1 . . . A 35 LYS CB . 25546 1 185 . 1 1 13 13 LYS CG C 13 25.307 0.3 . 1 . . . A 35 LYS CG . 25546 1 186 . 1 1 13 13 LYS CD C 13 29.177 0.3 . 1 . . . A 35 LYS CD . 25546 1 187 . 1 1 13 13 LYS CE C 13 41.977 0.3 . 1 . . . A 35 LYS CE . 25546 1 188 . 1 1 13 13 LYS N N 15 115.046 0.3 . 1 . . . A 35 LYS N . 25546 1 189 . 1 1 14 14 ILE H H 1 6.749 0.02 . 1 . . . A 36 ILE H . 25546 1 190 . 1 1 14 14 ILE HA H 1 3.315 0.02 . 1 . . . A 36 ILE HA . 25546 1 191 . 1 1 14 14 ILE HB H 1 1.691 0.02 . 1 . . . A 36 ILE HB . 25546 1 192 . 1 1 14 14 ILE HG12 H 1 1.397 0.02 . 2 . . . A 36 ILE HG12 . 25546 1 193 . 1 1 14 14 ILE HG13 H 1 0.694 0.02 . 2 . . . A 36 ILE HG13 . 25546 1 194 . 1 1 14 14 ILE HG21 H 1 -0.267 0.02 . 1 . . . A 36 ILE HG21 . 25546 1 195 . 1 1 14 14 ILE HG22 H 1 -0.267 0.02 . 1 . . . A 36 ILE HG22 . 25546 1 196 . 1 1 14 14 ILE HG23 H 1 -0.267 0.02 . 1 . . . A 36 ILE HG23 . 25546 1 197 . 1 1 14 14 ILE HD11 H 1 0.349 0.02 . 1 . . . A 36 ILE HD11 . 25546 1 198 . 1 1 14 14 ILE HD12 H 1 0.349 0.02 . 1 . . . A 36 ILE HD12 . 25546 1 199 . 1 1 14 14 ILE HD13 H 1 0.349 0.02 . 1 . . . A 36 ILE HD13 . 25546 1 200 . 1 1 14 14 ILE C C 13 176.418 0.3 . 1 . . . A 36 ILE C . 25546 1 201 . 1 1 14 14 ILE CA C 13 64.315 0.3 . 1 . . . A 36 ILE CA . 25546 1 202 . 1 1 14 14 ILE CB C 13 37.373 0.3 . 1 . . . A 36 ILE CB . 25546 1 203 . 1 1 14 14 ILE CG1 C 13 28.831 0.3 . 1 . . . A 36 ILE CG1 . 25546 1 204 . 1 1 14 14 ILE CG2 C 13 15.349 0.3 . 1 . . . A 36 ILE CG2 . 25546 1 205 . 1 1 14 14 ILE CD1 C 13 13.219 0.3 . 1 . . . A 36 ILE CD1 . 25546 1 206 . 1 1 14 14 ILE N N 15 120.133 0.3 . 1 . . . A 36 ILE N . 25546 1 207 . 1 1 15 15 LEU H H 1 7.643 0.02 . 1 . . . A 37 LEU H . 25546 1 208 . 1 1 15 15 LEU HA H 1 3.535 0.02 . 1 . . . A 37 LEU HA . 25546 1 209 . 1 1 15 15 LEU HB2 H 1 1.351 0.02 . 2 . . . A 37 LEU HB2 . 25546 1 210 . 1 1 15 15 LEU HB3 H 1 0.581 0.02 . 2 . . . A 37 LEU HB3 . 25546 1 211 . 1 1 15 15 LEU HG H 1 1.619 0.02 . 1 . . . A 37 LEU HG . 25546 1 212 . 1 1 15 15 LEU HD11 H 1 0.418 0.02 . 2 . . . A 37 LEU HD11 . 25546 1 213 . 1 1 15 15 LEU HD12 H 1 0.418 0.02 . 2 . . . A 37 LEU HD12 . 25546 1 214 . 1 1 15 15 LEU HD13 H 1 0.418 0.02 . 2 . . . A 37 LEU HD13 . 25546 1 215 . 1 1 15 15 LEU HD21 H 1 0.118 0.02 . 2 . . . A 37 LEU HD21 . 25546 1 216 . 1 1 15 15 LEU HD22 H 1 0.118 0.02 . 2 . . . A 37 LEU HD22 . 25546 1 217 . 1 1 15 15 LEU HD23 H 1 0.118 0.02 . 2 . . . A 37 LEU HD23 . 25546 1 218 . 1 1 15 15 LEU C C 13 180.263 0.3 . 1 . . . A 37 LEU C . 25546 1 219 . 1 1 15 15 LEU CA C 13 58.102 0.3 . 1 . . . A 37 LEU CA . 25546 1 220 . 1 1 15 15 LEU CB C 13 38.981 0.3 . 1 . . . A 37 LEU CB . 25546 1 221 . 1 1 15 15 LEU CG C 13 26.529 0.3 . 1 . . . A 37 LEU CG . 25546 1 222 . 1 1 15 15 LEU CD1 C 13 23.032 0.3 . 1 . . . A 37 LEU CD1 . 25546 1 223 . 1 1 15 15 LEU CD2 C 13 26.317 0.3 . 1 . . . A 37 LEU CD2 . 25546 1 224 . 1 1 15 15 LEU N N 15 116.871 0.3 . 1 . . . A 37 LEU N . 25546 1 225 . 1 1 16 16 HIS H H 1 8.939 0.02 . 1 . . . A 38 HIS H . 25546 1 226 . 1 1 16 16 HIS HA H 1 4.662 0.02 . 1 . . . A 38 HIS HA . 25546 1 227 . 1 1 16 16 HIS HB2 H 1 3.078 0.02 . 1 . . . A 38 HIS HB2 . 25546 1 228 . 1 1 16 16 HIS HB3 H 1 3.078 0.02 . 1 . . . A 38 HIS HB3 . 25546 1 229 . 1 1 16 16 HIS HD2 H 1 6.481 0.02 . 1 . . . A 38 HIS HD2 . 25546 1 230 . 1 1 16 16 HIS HE1 H 1 7.943 0.02 . 1 . . . A 38 HIS HE1 . 25546 1 231 . 1 1 16 16 HIS C C 13 179.936 0.3 . 1 . . . A 38 HIS C . 25546 1 232 . 1 1 16 16 HIS CA C 13 57.124 0.3 . 1 . . . A 38 HIS CA . 25546 1 233 . 1 1 16 16 HIS CB C 13 30.617 0.3 . 1 . . . A 38 HIS CB . 25546 1 234 . 1 1 16 16 HIS CD2 C 13 115.54 0.3 . 1 . . . A 38 HIS CD2 . 25546 1 235 . 1 1 16 16 HIS CE1 C 13 138.349 0.3 . 1 . . . A 38 HIS CE1 . 25546 1 236 . 1 1 16 16 HIS N N 15 117.736 0.3 . 1 . . . A 38 HIS N . 25546 1 237 . 1 1 17 17 ALA H H 1 7.96 0.02 . 1 . . . A 39 ALA H . 25546 1 238 . 1 1 17 17 ALA HA H 1 4.254 0.02 . 1 . . . A 39 ALA HA . 25546 1 239 . 1 1 17 17 ALA HB1 H 1 1.74 0.02 . 1 . . . A 39 ALA HB1 . 25546 1 240 . 1 1 17 17 ALA HB2 H 1 1.74 0.02 . 1 . . . A 39 ALA HB2 . 25546 1 241 . 1 1 17 17 ALA HB3 H 1 1.74 0.02 . 1 . . . A 39 ALA HB3 . 25546 1 242 . 1 1 17 17 ALA C C 13 178.764 0.3 . 1 . . . A 39 ALA C . 25546 1 243 . 1 1 17 17 ALA CA C 13 54.902 0.3 . 1 . . . A 39 ALA CA . 25546 1 244 . 1 1 17 17 ALA CB C 13 17.989 0.3 . 1 . . . A 39 ALA CB . 25546 1 245 . 1 1 17 17 ALA N N 15 124.182 0.3 . 1 . . . A 39 ALA N . 25546 1 246 . 1 1 18 18 ALA H H 1 7.652 0.02 . 1 . . . A 40 ALA H . 25546 1 247 . 1 1 18 18 ALA HA H 1 4.422 0.02 . 1 . . . A 40 ALA HA . 25546 1 248 . 1 1 18 18 ALA HB1 H 1 1.766 0.02 . 1 . . . A 40 ALA HB1 . 25546 1 249 . 1 1 18 18 ALA HB2 H 1 1.766 0.02 . 1 . . . A 40 ALA HB2 . 25546 1 250 . 1 1 18 18 ALA HB3 H 1 1.766 0.02 . 1 . . . A 40 ALA HB3 . 25546 1 251 . 1 1 18 18 ALA C C 13 176.261 0.3 . 1 . . . A 40 ALA C . 25546 1 252 . 1 1 18 18 ALA CA C 13 51.956 0.3 . 1 . . . A 40 ALA CA . 25546 1 253 . 1 1 18 18 ALA CB C 13 20.906 0.3 . 1 . . . A 40 ALA CB . 25546 1 254 . 1 1 18 18 ALA N N 15 118.208 0.3 . 1 . . . A 40 ALA N . 25546 1 255 . 1 1 19 19 GLY H H 1 7.687 0.02 . 1 . . . A 41 GLY H . 25546 1 256 . 1 1 19 19 GLY HA2 H 1 4.454 0.02 . 2 . . . A 41 GLY HA2 . 25546 1 257 . 1 1 19 19 GLY HA3 H 1 3.626 0.02 . 2 . . . A 41 GLY HA3 . 25546 1 258 . 1 1 19 19 GLY C C 13 174.412 0.3 . 1 . . . A 41 GLY C . 25546 1 259 . 1 1 19 19 GLY CA C 13 44.74 0.3 . 1 . . . A 41 GLY CA . 25546 1 260 . 1 1 19 19 GLY N N 15 104.057 0.3 . 1 . . . A 41 GLY N . 25546 1 261 . 1 1 20 20 ALA H H 1 7.569 0.02 . 1 . . . A 42 ALA H . 25546 1 262 . 1 1 20 20 ALA HA H 1 3.637 0.02 . 1 . . . A 42 ALA HA . 25546 1 263 . 1 1 20 20 ALA HB1 H 1 0.17 0.02 . 1 . . . A 42 ALA HB1 . 25546 1 264 . 1 1 20 20 ALA HB2 H 1 0.17 0.02 . 1 . . . A 42 ALA HB2 . 25546 1 265 . 1 1 20 20 ALA HB3 H 1 0.17 0.02 . 1 . . . A 42 ALA HB3 . 25546 1 266 . 1 1 20 20 ALA C C 13 175.956 0.3 . 1 . . . A 42 ALA C . 25546 1 267 . 1 1 20 20 ALA CA C 13 52.536 0.3 . 1 . . . A 42 ALA CA . 25546 1 268 . 1 1 20 20 ALA CB C 13 19.127 0.3 . 1 . . . A 42 ALA CB . 25546 1 269 . 1 1 20 20 ALA N N 15 123.727 0.3 . 1 . . . A 42 ALA N . 25546 1 270 . 1 1 21 21 GLN H H 1 8.537 0.02 . 1 . . . A 43 GLN H . 25546 1 271 . 1 1 21 21 GLN HA H 1 4.379 0.02 . 1 . . . A 43 GLN HA . 25546 1 272 . 1 1 21 21 GLN HB2 H 1 1.948 0.02 . 2 . . . A 43 GLN HB2 . 25546 1 273 . 1 1 21 21 GLN HB3 H 1 1.808 0.02 . 2 . . . A 43 GLN HB3 . 25546 1 274 . 1 1 21 21 GLN HG2 H 1 2.232 0.02 . 2 . . . A 43 GLN HG2 . 25546 1 275 . 1 1 21 21 GLN HG3 H 1 2.178 0.02 . 2 . . . A 43 GLN HG3 . 25546 1 276 . 1 1 21 21 GLN HE21 H 1 7.382 0.02 . 1 . . . A 43 GLN HE21 . 25546 1 277 . 1 1 21 21 GLN HE22 H 1 6.704 0.02 . 1 . . . A 43 GLN HE22 . 25546 1 278 . 1 1 21 21 GLN C C 13 175.528 0.3 . 1 . . . A 43 GLN C . 25546 1 279 . 1 1 21 21 GLN CA C 13 54.5 0.3 . 1 . . . A 43 GLN CA . 25546 1 280 . 1 1 21 21 GLN CB C 13 31.835 0.3 . 1 . . . A 43 GLN CB . 25546 1 281 . 1 1 21 21 GLN CG C 13 33.768 0.3 . 1 . . . A 43 GLN CG . 25546 1 282 . 1 1 21 21 GLN N N 15 117.659 0.3 . 1 . . . A 43 GLN N . 25546 1 283 . 1 1 21 21 GLN NE2 N 15 112.028 0.3 . 1 . . . A 43 GLN NE2 . 25546 1 284 . 1 1 22 22 GLY H H 1 8.545 0.02 . 1 . . . A 44 GLY H . 25546 1 285 . 1 1 22 22 GLY HA2 H 1 4.135 0.02 . 2 . . . A 44 GLY HA2 . 25546 1 286 . 1 1 22 22 GLY HA3 H 1 3.748 0.02 . 2 . . . A 44 GLY HA3 . 25546 1 287 . 1 1 22 22 GLY C C 13 174.073 0.3 . 1 . . . A 44 GLY C . 25546 1 288 . 1 1 22 22 GLY CA C 13 44.5 0.3 . 1 . . . A 44 GLY CA . 25546 1 289 . 1 1 22 22 GLY N N 15 108.246 0.3 . 1 . . . A 44 GLY N . 25546 1 290 . 1 1 23 23 GLU H H 1 8.309 0.02 . 1 . . . A 45 GLU H . 25546 1 291 . 1 1 23 23 GLU HA H 1 4.61 0.02 . 1 . . . A 45 GLU HA . 25546 1 292 . 1 1 23 23 GLU HB2 H 1 2.087 0.02 . 2 . . . A 45 GLU HB2 . 25546 1 293 . 1 1 23 23 GLU HB3 H 1 1.801 0.02 . 2 . . . A 45 GLU HB3 . 25546 1 294 . 1 1 23 23 GLU HG2 H 1 2.16 0.02 . 2 . . . A 45 GLU HG2 . 25546 1 295 . 1 1 23 23 GLU HG3 H 1 2.097 0.02 . 2 . . . A 45 GLU HG3 . 25546 1 296 . 1 1 23 23 GLU C C 13 174.007 0.3 . 1 . . . A 45 GLU C . 25546 1 297 . 1 1 23 23 GLU CA C 13 56.851 0.3 . 1 . . . A 45 GLU CA . 25546 1 298 . 1 1 23 23 GLU CB C 13 32.797 0.3 . 1 . . . A 45 GLU CB . 25546 1 299 . 1 1 23 23 GLU CG C 13 36.704 0.3 . 1 . . . A 45 GLU CG . 25546 1 300 . 1 1 23 23 GLU N N 15 114.649 0.3 . 1 . . . A 45 GLU N . 25546 1 301 . 1 1 24 24 MET H H 1 6.881 0.02 . 1 . . . A 46 MET H . 25546 1 302 . 1 1 24 24 MET HA H 1 5.06 0.02 . 1 . . . A 46 MET HA . 25546 1 303 . 1 1 24 24 MET HB2 H 1 1.658 0.02 . 1 . . . A 46 MET HB2 . 25546 1 304 . 1 1 24 24 MET HB3 H 1 1.658 0.02 . 1 . . . A 46 MET HB3 . 25546 1 305 . 1 1 24 24 MET HG2 H 1 2.319 0.02 . 2 . . . A 46 MET HG2 . 25546 1 306 . 1 1 24 24 MET HG3 H 1 2.219 0.02 . 2 . . . A 46 MET HG3 . 25546 1 307 . 1 1 24 24 MET HE1 H 1 1.69 0.02 . 1 . . . A 46 MET HE1 . 25546 1 308 . 1 1 24 24 MET HE2 H 1 1.69 0.02 . 1 . . . A 46 MET HE2 . 25546 1 309 . 1 1 24 24 MET HE3 H 1 1.69 0.02 . 1 . . . A 46 MET HE3 . 25546 1 310 . 1 1 24 24 MET C C 13 174.637 0.3 . 1 . . . A 46 MET C . 25546 1 311 . 1 1 24 24 MET CA C 13 54.012 0.3 . 1 . . . A 46 MET CA . 25546 1 312 . 1 1 24 24 MET CB C 13 35.618 0.3 . 1 . . . A 46 MET CB . 25546 1 313 . 1 1 24 24 MET CG C 13 31.838 0.3 . 1 . . . A 46 MET CG . 25546 1 314 . 1 1 24 24 MET CE C 13 15.576 0.3 . 1 . . . A 46 MET CE . 25546 1 315 . 1 1 24 24 MET N N 15 115.512 0.3 . 1 . . . A 46 MET N . 25546 1 316 . 1 1 25 25 PHE H H 1 8.618 0.02 . 1 . . . A 47 PHE H . 25546 1 317 . 1 1 25 25 PHE HA H 1 5.102 0.02 . 1 . . . A 47 PHE HA . 25546 1 318 . 1 1 25 25 PHE HB2 H 1 3.634 0.02 . 2 . . . A 47 PHE HB2 . 25546 1 319 . 1 1 25 25 PHE HB3 H 1 2.088 0.02 . 2 . . . A 47 PHE HB3 . 25546 1 320 . 1 1 25 25 PHE HD1 H 1 6.929 0.02 . 1 . . . A 47 PHE HD1 . 25546 1 321 . 1 1 25 25 PHE HD2 H 1 6.929 0.02 . 1 . . . A 47 PHE HD2 . 25546 1 322 . 1 1 25 25 PHE HE1 H 1 6.944 0.02 . 1 . . . A 47 PHE HE1 . 25546 1 323 . 1 1 25 25 PHE HE2 H 1 6.944 0.02 . 1 . . . A 47 PHE HE2 . 25546 1 324 . 1 1 25 25 PHE HZ H 1 6.605 0.02 . 1 . . . A 47 PHE HZ . 25546 1 325 . 1 1 25 25 PHE C C 13 175.742 0.3 . 1 . . . A 47 PHE C . 25546 1 326 . 1 1 25 25 PHE CA C 13 57.167 0.3 . 1 . . . A 47 PHE CA . 25546 1 327 . 1 1 25 25 PHE CB C 13 46.737 0.3 . 1 . . . A 47 PHE CB . 25546 1 328 . 1 1 25 25 PHE CE1 C 13 131.953 0.3 . 1 . . . A 47 PHE CE1 . 25546 1 329 . 1 1 25 25 PHE CE2 C 13 131.953 0.3 . 1 . . . A 47 PHE CE2 . 25546 1 330 . 1 1 25 25 PHE CZ C 13 130.159 0.3 . 1 . . . A 47 PHE CZ . 25546 1 331 . 1 1 25 25 PHE N N 15 119.006 0.3 . 1 . . . A 47 PHE N . 25546 1 332 . 1 1 26 26 THR H H 1 9.14 0.02 . 1 . . . A 48 THR H . 25546 1 333 . 1 1 26 26 THR HA H 1 4.979 0.02 . 1 . . . A 48 THR HA . 25546 1 334 . 1 1 26 26 THR HB H 1 4.741 0.02 . 1 . . . A 48 THR HB . 25546 1 335 . 1 1 26 26 THR HG21 H 1 1.293 0.02 . 1 . . . A 48 THR HG21 . 25546 1 336 . 1 1 26 26 THR HG22 H 1 1.293 0.02 . 1 . . . A 48 THR HG22 . 25546 1 337 . 1 1 26 26 THR HG23 H 1 1.293 0.02 . 1 . . . A 48 THR HG23 . 25546 1 338 . 1 1 26 26 THR C C 13 176.666 0.3 . 1 . . . A 48 THR C . 25546 1 339 . 1 1 26 26 THR CA C 13 60.87 0.3 . 1 . . . A 48 THR CA . 25546 1 340 . 1 1 26 26 THR CB C 13 70.941 0.3 . 1 . . . A 48 THR CB . 25546 1 341 . 1 1 26 26 THR CG2 C 13 22.323 0.3 . 1 . . . A 48 THR CG2 . 25546 1 342 . 1 1 26 26 THR N N 15 110.826 0.3 . 1 . . . A 48 THR N . 25546 1 343 . 1 1 27 27 VAL H H 1 9.104 0.02 . 1 . . . A 49 VAL H . 25546 1 344 . 1 1 27 27 VAL HA H 1 3.386 0.02 . 1 . . . A 49 VAL HA . 25546 1 345 . 1 1 27 27 VAL HB H 1 2.025 0.02 . 1 . . . A 49 VAL HB . 25546 1 346 . 1 1 27 27 VAL HG11 H 1 0.976 0.02 . 2 . . . A 49 VAL HG11 . 25546 1 347 . 1 1 27 27 VAL HG12 H 1 0.976 0.02 . 2 . . . A 49 VAL HG12 . 25546 1 348 . 1 1 27 27 VAL HG13 H 1 0.976 0.02 . 2 . . . A 49 VAL HG13 . 25546 1 349 . 1 1 27 27 VAL HG21 H 1 0.772 0.02 . 2 . . . A 49 VAL HG21 . 25546 1 350 . 1 1 27 27 VAL HG22 H 1 0.772 0.02 . 2 . . . A 49 VAL HG22 . 25546 1 351 . 1 1 27 27 VAL HG23 H 1 0.772 0.02 . 2 . . . A 49 VAL HG23 . 25546 1 352 . 1 1 27 27 VAL C C 13 177.726 0.3 . 1 . . . A 49 VAL C . 25546 1 353 . 1 1 27 27 VAL CA C 13 68.091 0.3 . 1 . . . A 49 VAL CA . 25546 1 354 . 1 1 27 27 VAL CB C 13 31.332 0.3 . 1 . . . A 49 VAL CB . 25546 1 355 . 1 1 27 27 VAL CG1 C 13 23.75 0.3 . 1 . . . A 49 VAL CG1 . 25546 1 356 . 1 1 27 27 VAL CG2 C 13 21.838 0.3 . 1 . . . A 49 VAL CG2 . 25546 1 357 . 1 1 27 27 VAL N N 15 121.955 0.3 . 1 . . . A 49 VAL N . 25546 1 358 . 1 1 28 28 LYS H H 1 8.168 0.02 . 1 . . . A 50 LYS H . 25546 1 359 . 1 1 28 28 LYS HA H 1 3.952 0.02 . 1 . . . A 50 LYS HA . 25546 1 360 . 1 1 28 28 LYS HB2 H 1 1.832 0.02 . 2 . . . A 50 LYS HB2 . 25546 1 361 . 1 1 28 28 LYS HB3 H 1 1.735 0.02 . 2 . . . A 50 LYS HB3 . 25546 1 362 . 1 1 28 28 LYS HG2 H 1 1.51 0.02 . 2 . . . A 50 LYS HG2 . 25546 1 363 . 1 1 28 28 LYS HG3 H 1 1.365 0.02 . 2 . . . A 50 LYS HG3 . 25546 1 364 . 1 1 28 28 LYS HD2 H 1 1.655 0.02 . 2 . . . A 50 LYS HD2 . 25546 1 365 . 1 1 28 28 LYS HD3 H 1 1.577 0.02 . 2 . . . A 50 LYS HD3 . 25546 1 366 . 1 1 28 28 LYS HE2 H 1 2.949 0.02 . 2 . . . A 50 LYS HE2 . 25546 1 367 . 1 1 28 28 LYS HE3 H 1 2.862 0.02 . 2 . . . A 50 LYS HE3 . 25546 1 368 . 1 1 28 28 LYS C C 13 180.06 0.3 . 1 . . . A 50 LYS C . 25546 1 369 . 1 1 28 28 LYS CA C 13 60.196 0.3 . 1 . . . A 50 LYS CA . 25546 1 370 . 1 1 28 28 LYS CB C 13 32.557 0.3 . 1 . . . A 50 LYS CB . 25546 1 371 . 1 1 28 28 LYS CG C 13 25.401 0.3 . 1 . . . A 50 LYS CG . 25546 1 372 . 1 1 28 28 LYS CD C 13 29.495 0.3 . 1 . . . A 50 LYS CD . 25546 1 373 . 1 1 28 28 LYS CE C 13 42.156 0.3 . 1 . . . A 50 LYS CE . 25546 1 374 . 1 1 28 28 LYS N N 15 118.624 0.3 . 1 . . . A 50 LYS N . 25546 1 375 . 1 1 29 29 GLU H H 1 7.884 0.02 . 1 . . . A 51 GLU H . 25546 1 376 . 1 1 29 29 GLU HA H 1 4.038 0.02 . 1 . . . A 51 GLU HA . 25546 1 377 . 1 1 29 29 GLU HB2 H 1 2.872 0.02 . 2 . . . A 51 GLU HB2 . 25546 1 378 . 1 1 29 29 GLU HB3 H 1 2.205 0.02 . 2 . . . A 51 GLU HB3 . 25546 1 379 . 1 1 29 29 GLU HG2 H 1 2.496 0.02 . 2 . . . A 51 GLU HG2 . 25546 1 380 . 1 1 29 29 GLU HG3 H 1 2.358 0.02 . 2 . . . A 51 GLU HG3 . 25546 1 381 . 1 1 29 29 GLU C C 13 178.583 0.3 . 1 . . . A 51 GLU C . 25546 1 382 . 1 1 29 29 GLU CA C 13 59.622 0.3 . 1 . . . A 51 GLU CA . 25546 1 383 . 1 1 29 29 GLU CB C 13 31.206 0.3 . 1 . . . A 51 GLU CB . 25546 1 384 . 1 1 29 29 GLU CG C 13 38.002 0.3 . 1 . . . A 51 GLU CG . 25546 1 385 . 1 1 29 29 GLU N N 15 119.782 0.3 . 1 . . . A 51 GLU N . 25546 1 386 . 1 1 30 30 VAL H H 1 8.268 0.02 . 1 . . . A 52 VAL H . 25546 1 387 . 1 1 30 30 VAL HA H 1 3.253 0.02 . 1 . . . A 52 VAL HA . 25546 1 388 . 1 1 30 30 VAL HB H 1 2.359 0.02 . 1 . . . A 52 VAL HB . 25546 1 389 . 1 1 30 30 VAL HG11 H 1 0.885 0.02 . 2 . . . A 52 VAL HG11 . 25546 1 390 . 1 1 30 30 VAL HG12 H 1 0.885 0.02 . 2 . . . A 52 VAL HG12 . 25546 1 391 . 1 1 30 30 VAL HG13 H 1 0.885 0.02 . 2 . . . A 52 VAL HG13 . 25546 1 392 . 1 1 30 30 VAL HG21 H 1 0.81 0.02 . 2 . . . A 52 VAL HG21 . 25546 1 393 . 1 1 30 30 VAL HG22 H 1 0.81 0.02 . 2 . . . A 52 VAL HG22 . 25546 1 394 . 1 1 30 30 VAL HG23 H 1 0.81 0.02 . 2 . . . A 52 VAL HG23 . 25546 1 395 . 1 1 30 30 VAL C C 13 177.546 0.3 . 1 . . . A 52 VAL C . 25546 1 396 . 1 1 30 30 VAL CA C 13 67.725 0.3 . 1 . . . A 52 VAL CA . 25546 1 397 . 1 1 30 30 VAL CB C 13 31.073 0.3 . 1 . . . A 52 VAL CB . 25546 1 398 . 1 1 30 30 VAL CG1 C 13 21.405 0.3 . 1 . . . A 52 VAL CG1 . 25546 1 399 . 1 1 30 30 VAL CG2 C 13 22.65 0.3 . 1 . . . A 52 VAL CG2 . 25546 1 400 . 1 1 30 30 VAL N N 15 119.239 0.3 . 1 . . . A 52 VAL N . 25546 1 401 . 1 1 31 31 MET H H 1 8.221 0.02 . 1 . . . A 53 MET H . 25546 1 402 . 1 1 31 31 MET HA H 1 4.191 0.02 . 1 . . . A 53 MET HA . 25546 1 403 . 1 1 31 31 MET HB2 H 1 2.695 0.02 . 2 . . . A 53 MET HB2 . 25546 1 404 . 1 1 31 31 MET HB3 H 1 2.603 0.02 . 2 . . . A 53 MET HB3 . 25546 1 405 . 1 1 31 31 MET HG2 H 1 2.201 0.02 . 2 . . . A 53 MET HG2 . 25546 1 406 . 1 1 31 31 MET HG3 H 1 1.935 0.02 . 2 . . . A 53 MET HG3 . 25546 1 407 . 1 1 31 31 MET HE1 H 1 1.696 0.02 . 1 . . . A 53 MET HE1 . 25546 1 408 . 1 1 31 31 MET HE2 H 1 1.696 0.02 . 1 . . . A 53 MET HE2 . 25546 1 409 . 1 1 31 31 MET HE3 H 1 1.696 0.02 . 1 . . . A 53 MET HE3 . 25546 1 410 . 1 1 31 31 MET C C 13 178.64 0.3 . 1 . . . A 53 MET C . 25546 1 411 . 1 1 31 31 MET CA C 13 57.503 0.3 . 1 . . . A 53 MET CA . 25546 1 412 . 1 1 31 31 MET CB C 13 32.543 0.3 . 1 . . . A 53 MET CB . 25546 1 413 . 1 1 31 31 MET CG C 13 30.638 0.3 . 1 . . . A 53 MET CG . 25546 1 414 . 1 1 31 31 MET CE C 13 17.003 0.3 . 1 . . . A 53 MET CE . 25546 1 415 . 1 1 31 31 MET N N 15 114.767 0.3 . 1 . . . A 53 MET N . 25546 1 416 . 1 1 32 32 HIS H H 1 8.086 0.02 . 1 . . . A 54 HIS H . 25546 1 417 . 1 1 32 32 HIS HA H 1 4.14 0.02 . 1 . . . A 54 HIS HA . 25546 1 418 . 1 1 32 32 HIS HB2 H 1 3.142 0.02 . 2 . . . A 54 HIS HB2 . 25546 1 419 . 1 1 32 32 HIS HB3 H 1 3.01 0.02 . 2 . . . A 54 HIS HB3 . 25546 1 420 . 1 1 32 32 HIS HD2 H 1 7.091 0.02 . 1 . . . A 54 HIS HD2 . 25546 1 421 . 1 1 32 32 HIS HE1 H 1 7.655 0.02 . 1 . . . A 54 HIS HE1 . 25546 1 422 . 1 1 32 32 HIS C C 13 178.531 0.3 . 1 . . . A 54 HIS C . 25546 1 423 . 1 1 32 32 HIS CA C 13 59.967 0.3 . 1 . . . A 54 HIS CA . 25546 1 424 . 1 1 32 32 HIS CB C 13 30.18 0.3 . 1 . . . A 54 HIS CB . 25546 1 425 . 1 1 32 32 HIS CD2 C 13 118.473 0.3 . 1 . . . A 54 HIS CD2 . 25546 1 426 . 1 1 32 32 HIS CE1 C 13 139.015 0.3 . 1 . . . A 54 HIS CE1 . 25546 1 427 . 1 1 32 32 HIS N N 15 118.978 0.3 . 1 . . . A 54 HIS N . 25546 1 428 . 1 1 33 33 TYR H H 1 8.466 0.02 . 1 . . . A 55 TYR H . 25546 1 429 . 1 1 33 33 TYR HA H 1 3.865 0.02 . 1 . . . A 55 TYR HA . 25546 1 430 . 1 1 33 33 TYR HB2 H 1 2.848 0.02 . 2 . . . A 55 TYR HB2 . 25546 1 431 . 1 1 33 33 TYR HB3 H 1 2.654 0.02 . 2 . . . A 55 TYR HB3 . 25546 1 432 . 1 1 33 33 TYR HD1 H 1 7.017 0.02 . 1 . . . A 55 TYR HD1 . 25546 1 433 . 1 1 33 33 TYR HD2 H 1 7.017 0.02 . 1 . . . A 55 TYR HD2 . 25546 1 434 . 1 1 33 33 TYR HE1 H 1 6.744 0.02 . 1 . . . A 55 TYR HE1 . 25546 1 435 . 1 1 33 33 TYR HE2 H 1 6.744 0.02 . 1 . . . A 55 TYR HE2 . 25546 1 436 . 1 1 33 33 TYR C C 13 177.684 0.3 . 1 . . . A 55 TYR C . 25546 1 437 . 1 1 33 33 TYR CA C 13 63.483 0.3 . 1 . . . A 55 TYR CA . 25546 1 438 . 1 1 33 33 TYR CB C 13 38.826 0.3 . 1 . . . A 55 TYR CB . 25546 1 439 . 1 1 33 33 TYR CD1 C 13 133.401 0.3 . 1 . . . A 55 TYR CD1 . 25546 1 440 . 1 1 33 33 TYR CD2 C 13 133.401 0.3 . 1 . . . A 55 TYR CD2 . 25546 1 441 . 1 1 33 33 TYR CE1 C 13 118.493 0.3 . 1 . . . A 55 TYR CE1 . 25546 1 442 . 1 1 33 33 TYR CE2 C 13 118.493 0.3 . 1 . . . A 55 TYR CE2 . 25546 1 443 . 1 1 33 33 TYR N N 15 116.937 0.3 . 1 . . . A 55 TYR N . 25546 1 444 . 1 1 34 34 LEU H H 1 8.445 0.02 . 1 . . . A 56 LEU H . 25546 1 445 . 1 1 34 34 LEU C C 13 178.438 0.3 . 1 . . . A 56 LEU C . 25546 1 446 . 1 1 34 34 LEU CA C 13 58.625 0.3 . 1 . . . A 56 LEU CA . 25546 1 447 . 1 1 34 34 LEU CB C 13 41.698 0.3 . 1 . . . A 56 LEU CB . 25546 1 448 . 1 1 34 34 LEU N N 15 121.122 0.3 . 1 . . . A 56 LEU N . 25546 1 449 . 1 1 35 35 GLY H H 1 7.63 0.02 . 1 . . . A 57 GLY H . 25546 1 450 . 1 1 35 35 GLY HA2 H 1 3.866 0.02 . 1 . . . A 57 GLY HA2 . 25546 1 451 . 1 1 35 35 GLY HA3 H 1 3.866 0.02 . 1 . . . A 57 GLY HA3 . 25546 1 452 . 1 1 35 35 GLY C C 13 175.796 0.3 . 1 . . . A 57 GLY C . 25546 1 453 . 1 1 35 35 GLY CA C 13 46.882 0.3 . 1 . . . A 57 GLY CA . 25546 1 454 . 1 1 35 35 GLY N N 15 105.294 0.3 . 1 . . . A 57 GLY N . 25546 1 455 . 1 1 36 36 GLN H H 1 7.682 0.02 . 1 . . . A 58 GLN H . 25546 1 456 . 1 1 36 36 GLN HA H 1 3.831 0.02 . 1 . . . A 58 GLN HA . 25546 1 457 . 1 1 36 36 GLN HB2 H 1 1.815 0.02 . 1 . . . A 58 GLN HB2 . 25546 1 458 . 1 1 36 36 GLN HB3 H 1 1.815 0.02 . 1 . . . A 58 GLN HB3 . 25546 1 459 . 1 1 36 36 GLN HG2 H 1 2.044 0.02 . 1 . . . A 58 GLN HG2 . 25546 1 460 . 1 1 36 36 GLN HG3 H 1 2.044 0.02 . 1 . . . A 58 GLN HG3 . 25546 1 461 . 1 1 36 36 GLN HE21 H 1 7.445 0.02 . 1 . . . A 58 GLN HE21 . 25546 1 462 . 1 1 36 36 GLN HE22 H 1 6.9 0.02 . 1 . . . A 58 GLN HE22 . 25546 1 463 . 1 1 36 36 GLN C C 13 177.478 0.3 . 1 . . . A 58 GLN C . 25546 1 464 . 1 1 36 36 GLN CA C 13 58.471 0.3 . 1 . . . A 58 GLN CA . 25546 1 465 . 1 1 36 36 GLN CB C 13 28.358 0.3 . 1 . . . A 58 GLN CB . 25546 1 466 . 1 1 36 36 GLN CG C 13 33.846 0.3 . 1 . . . A 58 GLN CG . 25546 1 467 . 1 1 36 36 GLN N N 15 119.08 0.3 . 1 . . . A 58 GLN N . 25546 1 468 . 1 1 36 36 GLN NE2 N 15 112.07 0.3 . 1 . . . A 58 GLN NE2 . 25546 1 469 . 1 1 37 37 TYR H H 1 8.515 0.02 . 1 . . . A 59 TYR H . 25546 1 470 . 1 1 37 37 TYR HA H 1 3.809 0.02 . 1 . . . A 59 TYR HA . 25546 1 471 . 1 1 37 37 TYR HB2 H 1 3.309 0.02 . 2 . . . A 59 TYR HB2 . 25546 1 472 . 1 1 37 37 TYR HB3 H 1 2.999 0.02 . 2 . . . A 59 TYR HB3 . 25546 1 473 . 1 1 37 37 TYR HD1 H 1 6.816 0.02 . 1 . . . A 59 TYR HD1 . 25546 1 474 . 1 1 37 37 TYR HD2 H 1 6.816 0.02 . 1 . . . A 59 TYR HD2 . 25546 1 475 . 1 1 37 37 TYR HE1 H 1 6.853 0.02 . 1 . . . A 59 TYR HE1 . 25546 1 476 . 1 1 37 37 TYR HE2 H 1 6.853 0.02 . 1 . . . A 59 TYR HE2 . 25546 1 477 . 1 1 37 37 TYR C C 13 176.215 0.3 . 1 . . . A 59 TYR C . 25546 1 478 . 1 1 37 37 TYR CA C 13 62.349 0.3 . 1 . . . A 59 TYR CA . 25546 1 479 . 1 1 37 37 TYR CB C 13 38.397 0.3 . 1 . . . A 59 TYR CB . 25546 1 480 . 1 1 37 37 TYR CD1 C 13 132.897 0.3 . 1 . . . A 59 TYR CD1 . 25546 1 481 . 1 1 37 37 TYR CD2 C 13 132.897 0.3 . 1 . . . A 59 TYR CD2 . 25546 1 482 . 1 1 37 37 TYR CE1 C 13 118.724 0.3 . 1 . . . A 59 TYR CE1 . 25546 1 483 . 1 1 37 37 TYR CE2 C 13 118.724 0.3 . 1 . . . A 59 TYR CE2 . 25546 1 484 . 1 1 37 37 TYR N N 15 121.14 0.3 . 1 . . . A 59 TYR N . 25546 1 485 . 1 1 38 38 ILE H H 1 7.589 0.02 . 1 . . . A 60 ILE H . 25546 1 486 . 1 1 38 38 ILE HA H 1 3.282 0.02 . 1 . . . A 60 ILE HA . 25546 1 487 . 1 1 38 38 ILE HB H 1 1.866 0.02 . 1 . . . A 60 ILE HB . 25546 1 488 . 1 1 38 38 ILE HG12 H 1 1.928 0.02 . 2 . . . A 60 ILE HG12 . 25546 1 489 . 1 1 38 38 ILE HG13 H 1 0.976 0.02 . 2 . . . A 60 ILE HG13 . 25546 1 490 . 1 1 38 38 ILE HG21 H 1 0.865 0.02 . 1 . . . A 60 ILE HG21 . 25546 1 491 . 1 1 38 38 ILE HG22 H 1 0.865 0.02 . 1 . . . A 60 ILE HG22 . 25546 1 492 . 1 1 38 38 ILE HG23 H 1 0.865 0.02 . 1 . . . A 60 ILE HG23 . 25546 1 493 . 1 1 38 38 ILE HD11 H 1 0.983 0.02 . 1 . . . A 60 ILE HD11 . 25546 1 494 . 1 1 38 38 ILE HD12 H 1 0.983 0.02 . 1 . . . A 60 ILE HD12 . 25546 1 495 . 1 1 38 38 ILE HD13 H 1 0.983 0.02 . 1 . . . A 60 ILE HD13 . 25546 1 496 . 1 1 38 38 ILE C C 13 177.952 0.3 . 1 . . . A 60 ILE C . 25546 1 497 . 1 1 38 38 ILE CA C 13 65.516 0.3 . 1 . . . A 60 ILE CA . 25546 1 498 . 1 1 38 38 ILE CB C 13 38.334 0.3 . 1 . . . A 60 ILE CB . 25546 1 499 . 1 1 38 38 ILE CG1 C 13 30.566 0.3 . 1 . . . A 60 ILE CG1 . 25546 1 500 . 1 1 38 38 ILE CG2 C 13 19.262 0.3 . 1 . . . A 60 ILE CG2 . 25546 1 501 . 1 1 38 38 ILE CD1 C 13 15.306 0.3 . 1 . . . A 60 ILE CD1 . 25546 1 502 . 1 1 38 38 ILE N N 15 116.941 0.3 . 1 . . . A 60 ILE N . 25546 1 503 . 1 1 39 39 MET H H 1 7.736 0.02 . 1 . . . A 61 MET H . 25546 1 504 . 1 1 39 39 MET HA H 1 4.511 0.02 . 1 . . . A 61 MET HA . 25546 1 505 . 1 1 39 39 MET HB2 H 1 2.489 0.02 . 1 . . . A 61 MET HB2 . 25546 1 506 . 1 1 39 39 MET HB3 H 1 2.489 0.02 . 1 . . . A 61 MET HB3 . 25546 1 507 . 1 1 39 39 MET HG2 H 1 2.128 0.02 . 1 . . . A 61 MET HG2 . 25546 1 508 . 1 1 39 39 MET HG3 H 1 2.128 0.02 . 1 . . . A 61 MET HG3 . 25546 1 509 . 1 1 39 39 MET HE1 H 1 1.696 0.02 . 1 . . . A 61 MET HE1 . 25546 1 510 . 1 1 39 39 MET HE2 H 1 1.696 0.02 . 1 . . . A 61 MET HE2 . 25546 1 511 . 1 1 39 39 MET HE3 H 1 1.696 0.02 . 1 . . . A 61 MET HE3 . 25546 1 512 . 1 1 39 39 MET C C 13 180.579 0.3 . 1 . . . A 61 MET C . 25546 1 513 . 1 1 39 39 MET CA C 13 57.598 0.3 . 1 . . . A 61 MET CA . 25546 1 514 . 1 1 39 39 MET CB C 13 31.334 0.3 . 1 . . . A 61 MET CB . 25546 1 515 . 1 1 39 39 MET CG C 13 30.334 0.3 . 1 . . . A 61 MET CG . 25546 1 516 . 1 1 39 39 MET CE C 13 16.048 0.3 . 1 . . . A 61 MET CE . 25546 1 517 . 1 1 39 39 MET N N 15 115.944 0.3 . 1 . . . A 61 MET N . 25546 1 518 . 1 1 40 40 VAL H H 1 9.046 0.02 . 1 . . . A 62 VAL H . 25546 1 519 . 1 1 40 40 VAL HA H 1 3.835 0.02 . 1 . . . A 62 VAL HA . 25546 1 520 . 1 1 40 40 VAL HB H 1 2.09 0.02 . 1 . . . A 62 VAL HB . 25546 1 521 . 1 1 40 40 VAL HG11 H 1 1.039 0.02 . 2 . . . A 62 VAL HG11 . 25546 1 522 . 1 1 40 40 VAL HG12 H 1 1.039 0.02 . 2 . . . A 62 VAL HG12 . 25546 1 523 . 1 1 40 40 VAL HG13 H 1 1.039 0.02 . 2 . . . A 62 VAL HG13 . 25546 1 524 . 1 1 40 40 VAL HG21 H 1 0.927 0.02 . 2 . . . A 62 VAL HG21 . 25546 1 525 . 1 1 40 40 VAL HG22 H 1 0.927 0.02 . 2 . . . A 62 VAL HG22 . 25546 1 526 . 1 1 40 40 VAL HG23 H 1 0.927 0.02 . 2 . . . A 62 VAL HG23 . 25546 1 527 . 1 1 40 40 VAL C C 13 178.786 0.3 . 1 . . . A 62 VAL C . 25546 1 528 . 1 1 40 40 VAL CA C 13 65.635 0.3 . 1 . . . A 62 VAL CA . 25546 1 529 . 1 1 40 40 VAL CB C 13 31.692 0.3 . 1 . . . A 62 VAL CB . 25546 1 530 . 1 1 40 40 VAL CG1 C 13 22.124 0.3 . 1 . . . A 62 VAL CG1 . 25546 1 531 . 1 1 40 40 VAL CG2 C 13 20.884 0.3 . 1 . . . A 62 VAL CG2 . 25546 1 532 . 1 1 40 40 VAL N N 15 121.027 0.3 . 1 . . . A 62 VAL N . 25546 1 533 . 1 1 41 41 LYS H H 1 7.835 0.02 . 1 . . . A 63 LYS H . 25546 1 534 . 1 1 41 41 LYS HA H 1 4.055 0.02 . 1 . . . A 63 LYS HA . 25546 1 535 . 1 1 41 41 LYS HB2 H 1 1.574 0.02 . 2 . . . A 63 LYS HB2 . 25546 1 536 . 1 1 41 41 LYS HB3 H 1 1.296 0.02 . 2 . . . A 63 LYS HB3 . 25546 1 537 . 1 1 41 41 LYS HG2 H 1 0.836 0.02 . 1 . . . A 63 LYS HG2 . 25546 1 538 . 1 1 41 41 LYS HG3 H 1 0.836 0.02 . 1 . . . A 63 LYS HG3 . 25546 1 539 . 1 1 41 41 LYS HD2 H 1 1.254 0.02 . 2 . . . A 63 LYS HD2 . 25546 1 540 . 1 1 41 41 LYS HD3 H 1 1.157 0.02 . 2 . . . A 63 LYS HD3 . 25546 1 541 . 1 1 41 41 LYS HE2 H 1 2.749 0.02 . 1 . . . A 63 LYS HE2 . 25546 1 542 . 1 1 41 41 LYS HE3 H 1 2.749 0.02 . 1 . . . A 63 LYS HE3 . 25546 1 543 . 1 1 41 41 LYS HZ1 H 1 6.676 0.02 . 1 . . . A 63 LYS HZ1 . 25546 1 544 . 1 1 41 41 LYS HZ2 H 1 6.676 0.02 . 1 . . . A 63 LYS HZ2 . 25546 1 545 . 1 1 41 41 LYS HZ3 H 1 6.676 0.02 . 1 . . . A 63 LYS HZ3 . 25546 1 546 . 1 1 41 41 LYS C C 13 174.784 0.3 . 1 . . . A 63 LYS C . 25546 1 547 . 1 1 41 41 LYS CA C 13 55.877 0.3 . 1 . . . A 63 LYS CA . 25546 1 548 . 1 1 41 41 LYS CB C 13 31.179 0.3 . 1 . . . A 63 LYS CB . 25546 1 549 . 1 1 41 41 LYS CG C 13 24.865 0.3 . 1 . . . A 63 LYS CG . 25546 1 550 . 1 1 41 41 LYS CD C 13 28.532 0.3 . 1 . . . A 63 LYS CD . 25546 1 551 . 1 1 41 41 LYS CE C 13 42.048 0.3 . 1 . . . A 63 LYS CE . 25546 1 552 . 1 1 41 41 LYS N N 15 116.925 0.3 . 1 . . . A 63 LYS N . 25546 1 553 . 1 1 42 42 GLN H H 1 7.664 0.02 . 1 . . . A 64 GLN H . 25546 1 554 . 1 1 42 42 GLN HA H 1 3.652 0.02 . 1 . . . A 64 GLN HA . 25546 1 555 . 1 1 42 42 GLN HB2 H 1 2.059 0.02 . 2 . . . A 64 GLN HB2 . 25546 1 556 . 1 1 42 42 GLN HB3 H 1 1.994 0.02 . 2 . . . A 64 GLN HB3 . 25546 1 557 . 1 1 42 42 GLN HG2 H 1 2.161 0.02 . 1 . . . A 64 GLN HG2 . 25546 1 558 . 1 1 42 42 GLN HG3 H 1 2.161 0.02 . 1 . . . A 64 GLN HG3 . 25546 1 559 . 1 1 42 42 GLN HE21 H 1 7.477 0.02 . 1 . . . A 64 GLN HE21 . 25546 1 560 . 1 1 42 42 GLN HE22 H 1 6.712 0.02 . 1 . . . A 64 GLN HE22 . 25546 1 561 . 1 1 42 42 GLN C C 13 175.55 0.3 . 1 . . . A 64 GLN C . 25546 1 562 . 1 1 42 42 GLN CA C 13 56.698 0.3 . 1 . . . A 64 GLN CA . 25546 1 563 . 1 1 42 42 GLN CB C 13 26.101 0.3 . 1 . . . A 64 GLN CB . 25546 1 564 . 1 1 42 42 GLN CG C 13 34.571 0.3 . 1 . . . A 64 GLN CG . 25546 1 565 . 1 1 42 42 GLN N N 15 115.39 0.3 . 1 . . . A 64 GLN N . 25546 1 566 . 1 1 42 42 GLN NE2 N 15 111.505 0.3 . 1 . . . A 64 GLN NE2 . 25546 1 567 . 1 1 43 43 LEU H H 1 8.06 0.02 . 1 . . . A 65 LEU H . 25546 1 568 . 1 1 43 43 LEU HA H 1 4.443 0.02 . 1 . . . A 65 LEU HA . 25546 1 569 . 1 1 43 43 LEU HB2 H 1 1.812 0.02 . 2 . . . A 65 LEU HB2 . 25546 1 570 . 1 1 43 43 LEU HB3 H 1 1.471 0.02 . 2 . . . A 65 LEU HB3 . 25546 1 571 . 1 1 43 43 LEU HG H 1 1.383 0.02 . 1 . . . A 65 LEU HG . 25546 1 572 . 1 1 43 43 LEU HD11 H 1 0.764 0.02 . 2 . . . A 65 LEU HD11 . 25546 1 573 . 1 1 43 43 LEU HD12 H 1 0.764 0.02 . 2 . . . A 65 LEU HD12 . 25546 1 574 . 1 1 43 43 LEU HD13 H 1 0.764 0.02 . 2 . . . A 65 LEU HD13 . 25546 1 575 . 1 1 43 43 LEU HD21 H 1 0.762 0.02 . 2 . . . A 65 LEU HD21 . 25546 1 576 . 1 1 43 43 LEU HD22 H 1 0.762 0.02 . 2 . . . A 65 LEU HD22 . 25546 1 577 . 1 1 43 43 LEU HD23 H 1 0.762 0.02 . 2 . . . A 65 LEU HD23 . 25546 1 578 . 1 1 43 43 LEU C C 13 175.979 0.3 . 1 . . . A 65 LEU C . 25546 1 579 . 1 1 43 43 LEU CA C 13 54.475 0.3 . 1 . . . A 65 LEU CA . 25546 1 580 . 1 1 43 43 LEU CB C 13 41.665 0.3 . 1 . . . A 65 LEU CB . 25546 1 581 . 1 1 43 43 LEU CG C 13 26.547 0.3 . 1 . . . A 65 LEU CG . 25546 1 582 . 1 1 43 43 LEU CD1 C 13 26.523 0.3 . 1 . . . A 65 LEU CD1 . 25546 1 583 . 1 1 43 43 LEU CD2 C 13 21.616 0.3 . 1 . . . A 65 LEU CD2 . 25546 1 584 . 1 1 43 43 LEU N N 15 115.745 0.3 . 1 . . . A 65 LEU N . 25546 1 585 . 1 1 44 44 TYR H H 1 6.881 0.02 . 1 . . . A 66 TYR H . 25546 1 586 . 1 1 44 44 TYR HA H 1 5.27 0.02 . 1 . . . A 66 TYR HA . 25546 1 587 . 1 1 44 44 TYR HB2 H 1 3.126 0.02 . 2 . . . A 66 TYR HB2 . 25546 1 588 . 1 1 44 44 TYR HB3 H 1 2.486 0.02 . 2 . . . A 66 TYR HB3 . 25546 1 589 . 1 1 44 44 TYR HD1 H 1 6.863 0.02 . 1 . . . A 66 TYR HD1 . 25546 1 590 . 1 1 44 44 TYR HD2 H 1 6.863 0.02 . 1 . . . A 66 TYR HD2 . 25546 1 591 . 1 1 44 44 TYR HE1 H 1 6.856 0.02 . 1 . . . A 66 TYR HE1 . 25546 1 592 . 1 1 44 44 TYR HE2 H 1 6.856 0.02 . 1 . . . A 66 TYR HE2 . 25546 1 593 . 1 1 44 44 TYR C C 13 174.107 0.3 . 1 . . . A 66 TYR C . 25546 1 594 . 1 1 44 44 TYR CA C 13 54.569 0.3 . 1 . . . A 66 TYR CA . 25546 1 595 . 1 1 44 44 TYR CB C 13 39.535 0.3 . 1 . . . A 66 TYR CB . 25546 1 596 . 1 1 44 44 TYR CD1 C 13 133.927 0.3 . 1 . . . A 66 TYR CD1 . 25546 1 597 . 1 1 44 44 TYR CD2 C 13 133.927 0.3 . 1 . . . A 66 TYR CD2 . 25546 1 598 . 1 1 44 44 TYR CE1 C 13 118.729 0.3 . 1 . . . A 66 TYR CE1 . 25546 1 599 . 1 1 44 44 TYR CE2 C 13 118.729 0.3 . 1 . . . A 66 TYR CE2 . 25546 1 600 . 1 1 44 44 TYR N N 15 113.559 0.3 . 1 . . . A 66 TYR N . 25546 1 601 . 1 1 45 45 ASP H H 1 8.311 0.02 . 1 . . . A 67 ASP H . 25546 1 602 . 1 1 45 45 ASP HA H 1 4.428 0.02 . 1 . . . A 67 ASP HA . 25546 1 603 . 1 1 45 45 ASP HB2 H 1 3.234 0.02 . 2 . . . A 67 ASP HB2 . 25546 1 604 . 1 1 45 45 ASP HB3 H 1 2.386 0.02 . 2 . . . A 67 ASP HB3 . 25546 1 605 . 1 1 45 45 ASP C C 13 176.779 0.3 . 1 . . . A 67 ASP C . 25546 1 606 . 1 1 45 45 ASP CA C 13 53.867 0.3 . 1 . . . A 67 ASP CA . 25546 1 607 . 1 1 45 45 ASP CB C 13 43.117 0.3 . 1 . . . A 67 ASP CB . 25546 1 608 . 1 1 45 45 ASP N N 15 122.377 0.3 . 1 . . . A 67 ASP N . 25546 1 609 . 1 1 46 46 GLN H H 1 8.564 0.02 . 1 . . . A 68 GLN H . 25546 1 610 . 1 1 46 46 GLN HA H 1 3.891 0.02 . 1 . . . A 68 GLN HA . 25546 1 611 . 1 1 46 46 GLN HB2 H 1 2.079 0.02 . 2 . . . A 68 GLN HB2 . 25546 1 612 . 1 1 46 46 GLN HB3 H 1 1.963 0.02 . 2 . . . A 68 GLN HB3 . 25546 1 613 . 1 1 46 46 GLN HG2 H 1 2.336 0.02 . 1 . . . A 68 GLN HG2 . 25546 1 614 . 1 1 46 46 GLN HG3 H 1 2.336 0.02 . 1 . . . A 68 GLN HG3 . 25546 1 615 . 1 1 46 46 GLN HE21 H 1 7.477 0.02 . 1 . . . A 68 GLN HE21 . 25546 1 616 . 1 1 46 46 GLN HE22 H 1 6.604 0.02 . 1 . . . A 68 GLN HE22 . 25546 1 617 . 1 1 46 46 GLN C C 13 177.122 0.3 . 1 . . . A 68 GLN C . 25546 1 618 . 1 1 46 46 GLN CA C 13 58.767 0.3 . 1 . . . A 68 GLN CA . 25546 1 619 . 1 1 46 46 GLN CB C 13 28.883 0.3 . 1 . . . A 68 GLN CB . 25546 1 620 . 1 1 46 46 GLN CG C 13 34.153 0.3 . 1 . . . A 68 GLN CG . 25546 1 621 . 1 1 46 46 GLN N N 15 123.286 0.3 . 1 . . . A 68 GLN N . 25546 1 622 . 1 1 46 46 GLN NE2 N 15 111.854 0.3 . 1 . . . A 68 GLN NE2 . 25546 1 623 . 1 1 47 47 GLN H H 1 8.365 0.02 . 1 . . . A 69 GLN H . 25546 1 624 . 1 1 47 47 GLN HA H 1 4.338 0.02 . 1 . . . A 69 GLN HA . 25546 1 625 . 1 1 47 47 GLN HB2 H 1 2.116 0.02 . 2 . . . A 69 GLN HB2 . 25546 1 626 . 1 1 47 47 GLN HB3 H 1 2.033 0.02 . 2 . . . A 69 GLN HB3 . 25546 1 627 . 1 1 47 47 GLN HG2 H 1 2.299 0.02 . 1 . . . A 69 GLN HG2 . 25546 1 628 . 1 1 47 47 GLN HG3 H 1 2.299 0.02 . 1 . . . A 69 GLN HG3 . 25546 1 629 . 1 1 47 47 GLN HE21 H 1 7.619 0.02 . 1 . . . A 69 GLN HE21 . 25546 1 630 . 1 1 47 47 GLN HE22 H 1 6.788 0.02 . 1 . . . A 69 GLN HE22 . 25546 1 631 . 1 1 47 47 GLN C C 13 176.272 0.3 . 1 . . . A 69 GLN C . 25546 1 632 . 1 1 47 47 GLN CA C 13 56.914 0.3 . 1 . . . A 69 GLN CA . 25546 1 633 . 1 1 47 47 GLN CB C 13 29.828 0.3 . 1 . . . A 69 GLN CB . 25546 1 634 . 1 1 47 47 GLN CG C 13 34.358 0.3 . 1 . . . A 69 GLN CG . 25546 1 635 . 1 1 47 47 GLN N N 15 115.517 0.3 . 1 . . . A 69 GLN N . 25546 1 636 . 1 1 47 47 GLN NE2 N 15 112.019 0.3 . 1 . . . A 69 GLN NE2 . 25546 1 637 . 1 1 48 48 GLU H H 1 8.227 0.02 . 1 . . . A 70 GLU H . 25546 1 638 . 1 1 48 48 GLU HA H 1 4.472 0.02 . 1 . . . A 70 GLU HA . 25546 1 639 . 1 1 48 48 GLU HB2 H 1 1.719 0.02 . 1 . . . A 70 GLU HB2 . 25546 1 640 . 1 1 48 48 GLU HB3 H 1 1.719 0.02 . 1 . . . A 70 GLU HB3 . 25546 1 641 . 1 1 48 48 GLU HG2 H 1 2.125 0.02 . 2 . . . A 70 GLU HG2 . 25546 1 642 . 1 1 48 48 GLU HG3 H 1 1.994 0.02 . 2 . . . A 70 GLU HG3 . 25546 1 643 . 1 1 48 48 GLU C C 13 175.832 0.3 . 1 . . . A 70 GLU C . 25546 1 644 . 1 1 48 48 GLU CA C 13 54.974 0.3 . 1 . . . A 70 GLU CA . 25546 1 645 . 1 1 48 48 GLU CB C 13 29.537 0.3 . 1 . . . A 70 GLU CB . 25546 1 646 . 1 1 48 48 GLU CG C 13 36.242 0.3 . 1 . . . A 70 GLU CG . 25546 1 647 . 1 1 48 48 GLU N N 15 122.421 0.3 . 1 . . . A 70 GLU N . 25546 1 648 . 1 1 49 49 GLN H H 1 8.209 0.02 . 1 . . . A 71 GLN H . 25546 1 649 . 1 1 49 49 GLN HA H 1 4.436 0.02 . 1 . . . A 71 GLN HA . 25546 1 650 . 1 1 49 49 GLN HB2 H 1 1.921 0.02 . 1 . . . A 71 GLN HB2 . 25546 1 651 . 1 1 49 49 GLN HB3 H 1 1.921 0.02 . 1 . . . A 71 GLN HB3 . 25546 1 652 . 1 1 49 49 GLN HG2 H 1 2.435 0.02 . 1 . . . A 71 GLN HG2 . 25546 1 653 . 1 1 49 49 GLN HG3 H 1 2.435 0.02 . 1 . . . A 71 GLN HG3 . 25546 1 654 . 1 1 49 49 GLN HE21 H 1 7.32 0.02 . 1 . . . A 71 GLN HE21 . 25546 1 655 . 1 1 49 49 GLN HE22 H 1 6.705 0.02 . 1 . . . A 71 GLN HE22 . 25546 1 656 . 1 1 49 49 GLN C C 13 174.308 0.3 . 1 . . . A 71 GLN C . 25546 1 657 . 1 1 49 49 GLN CA C 13 59.391 0.3 . 1 . . . A 71 GLN CA . 25546 1 658 . 1 1 49 49 GLN CB C 13 28.075 0.3 . 1 . . . A 71 GLN CB . 25546 1 659 . 1 1 49 49 GLN CG C 13 34.326 0.3 . 1 . . . A 71 GLN CG . 25546 1 660 . 1 1 49 49 GLN N N 15 119.32 0.3 . 1 . . . A 71 GLN N . 25546 1 661 . 1 1 49 49 GLN NE2 N 15 109.674 0.3 . 1 . . . A 71 GLN NE2 . 25546 1 662 . 1 1 50 50 HIS H H 1 7.392 0.02 . 1 . . . A 72 HIS H . 25546 1 663 . 1 1 50 50 HIS HA H 1 4.193 0.02 . 1 . . . A 72 HIS HA . 25546 1 664 . 1 1 50 50 HIS HB2 H 1 2.984 0.02 . 2 . . . A 72 HIS HB2 . 25546 1 665 . 1 1 50 50 HIS HB3 H 1 2.669 0.02 . 2 . . . A 72 HIS HB3 . 25546 1 666 . 1 1 50 50 HIS HD2 H 1 5.192 0.02 . 1 . . . A 72 HIS HD2 . 25546 1 667 . 1 1 50 50 HIS HE1 H 1 7.757 0.02 . 1 . . . A 72 HIS HE1 . 25546 1 668 . 1 1 50 50 HIS C C 13 173.866 0.3 . 1 . . . A 72 HIS C . 25546 1 669 . 1 1 50 50 HIS CA C 13 56.032 0.3 . 1 . . . A 72 HIS CA . 25546 1 670 . 1 1 50 50 HIS CB C 13 31.037 0.3 . 1 . . . A 72 HIS CB . 25546 1 671 . 1 1 50 50 HIS CD2 C 13 118.949 0.3 . 1 . . . A 72 HIS CD2 . 25546 1 672 . 1 1 50 50 HIS CE1 C 13 139.868 0.3 . 1 . . . A 72 HIS CE1 . 25546 1 673 . 1 1 50 50 HIS N N 15 109.93 0.3 . 1 . . . A 72 HIS N . 25546 1 674 . 1 1 51 51 MET H H 1 7.693 0.02 . 1 . . . A 73 MET H . 25546 1 675 . 1 1 51 51 MET HA H 1 4.592 0.02 . 1 . . . A 73 MET HA . 25546 1 676 . 1 1 51 51 MET HB2 H 1 1.554 0.02 . 1 . . . A 73 MET HB2 . 25546 1 677 . 1 1 51 51 MET HB3 H 1 1.554 0.02 . 1 . . . A 73 MET HB3 . 25546 1 678 . 1 1 51 51 MET HG2 H 1 2.244 0.02 . 1 . . . A 73 MET HG2 . 25546 1 679 . 1 1 51 51 MET HG3 H 1 2.244 0.02 . 1 . . . A 73 MET HG3 . 25546 1 680 . 1 1 51 51 MET HE1 H 1 1.704 0.02 . 1 . . . A 73 MET HE1 . 25546 1 681 . 1 1 51 51 MET HE2 H 1 1.704 0.02 . 1 . . . A 73 MET HE2 . 25546 1 682 . 1 1 51 51 MET HE3 H 1 1.704 0.02 . 1 . . . A 73 MET HE3 . 25546 1 683 . 1 1 51 51 MET C C 13 174.242 0.3 . 1 . . . A 73 MET C . 25546 1 684 . 1 1 51 51 MET CA C 13 52.955 0.3 . 1 . . . A 73 MET CA . 25546 1 685 . 1 1 51 51 MET CB C 13 31.351 0.3 . 1 . . . A 73 MET CB . 25546 1 686 . 1 1 51 51 MET CG C 13 30.857 0.3 . 1 . . . A 73 MET CG . 25546 1 687 . 1 1 51 51 MET CE C 13 14.896 0.3 . 1 . . . A 73 MET CE . 25546 1 688 . 1 1 51 51 MET N N 15 119.471 0.3 . 1 . . . A 73 MET N . 25546 1 689 . 1 1 52 52 VAL H H 1 8.444 0.02 . 1 . . . A 74 VAL H . 25546 1 690 . 1 1 52 52 VAL HA H 1 3.925 0.02 . 1 . . . A 74 VAL HA . 25546 1 691 . 1 1 52 52 VAL HB H 1 0.864 0.02 . 1 . . . A 74 VAL HB . 25546 1 692 . 1 1 52 52 VAL HG11 H 1 0.526 0.02 . 2 . . . A 74 VAL HG11 . 25546 1 693 . 1 1 52 52 VAL HG12 H 1 0.526 0.02 . 2 . . . A 74 VAL HG12 . 25546 1 694 . 1 1 52 52 VAL HG13 H 1 0.526 0.02 . 2 . . . A 74 VAL HG13 . 25546 1 695 . 1 1 52 52 VAL HG21 H 1 0.427 0.02 . 2 . . . A 74 VAL HG21 . 25546 1 696 . 1 1 52 52 VAL HG22 H 1 0.427 0.02 . 2 . . . A 74 VAL HG22 . 25546 1 697 . 1 1 52 52 VAL HG23 H 1 0.427 0.02 . 2 . . . A 74 VAL HG23 . 25546 1 698 . 1 1 52 52 VAL C C 13 174.851 0.3 . 1 . . . A 74 VAL C . 25546 1 699 . 1 1 52 52 VAL CA C 13 61.355 0.3 . 1 . . . A 74 VAL CA . 25546 1 700 . 1 1 52 52 VAL CB C 13 32.479 0.3 . 1 . . . A 74 VAL CB . 25546 1 701 . 1 1 52 52 VAL CG1 C 13 21.818 0.3 . 1 . . . A 74 VAL CG1 . 25546 1 702 . 1 1 52 52 VAL CG2 C 13 21.904 0.3 . 1 . . . A 74 VAL CG2 . 25546 1 703 . 1 1 52 52 VAL N N 15 122.811 0.3 . 1 . . . A 74 VAL N . 25546 1 704 . 1 1 53 53 TYR H H 1 8.253 0.02 . 1 . . . A 75 TYR H . 25546 1 705 . 1 1 53 53 TYR HA H 1 4.766 0.02 . 1 . . . A 75 TYR HA . 25546 1 706 . 1 1 53 53 TYR HB2 H 1 3.052 0.02 . 2 . . . A 75 TYR HB2 . 25546 1 707 . 1 1 53 53 TYR HB3 H 1 2.693 0.02 . 2 . . . A 75 TYR HB3 . 25546 1 708 . 1 1 53 53 TYR HD1 H 1 7.016 0.02 . 1 . . . A 75 TYR HD1 . 25546 1 709 . 1 1 53 53 TYR HD2 H 1 7.016 0.02 . 1 . . . A 75 TYR HD2 . 25546 1 710 . 1 1 53 53 TYR HE1 H 1 6.881 0.02 . 1 . . . A 75 TYR HE1 . 25546 1 711 . 1 1 53 53 TYR HE2 H 1 6.881 0.02 . 1 . . . A 75 TYR HE2 . 25546 1 712 . 1 1 53 53 TYR C C 13 174.923 0.3 . 1 . . . A 75 TYR C . 25546 1 713 . 1 1 53 53 TYR CA C 13 57.567 0.3 . 1 . . . A 75 TYR CA . 25546 1 714 . 1 1 53 53 TYR CB C 13 38.494 0.3 . 1 . . . A 75 TYR CB . 25546 1 715 . 1 1 53 53 TYR CD1 C 13 133.672 0.3 . 1 . . . A 75 TYR CD1 . 25546 1 716 . 1 1 53 53 TYR CD2 C 13 133.672 0.3 . 1 . . . A 75 TYR CD2 . 25546 1 717 . 1 1 53 53 TYR CE1 C 13 118.82 0.3 . 1 . . . A 75 TYR CE1 . 25546 1 718 . 1 1 53 53 TYR CE2 C 13 118.82 0.3 . 1 . . . A 75 TYR CE2 . 25546 1 719 . 1 1 53 53 TYR N N 15 125.895 0.3 . 1 . . . A 75 TYR N . 25546 1 720 . 1 1 54 54 CYS H H 1 8.269 0.02 . 1 . . . A 76 CYS H . 25546 1 721 . 1 1 54 54 CYS HA H 1 4.748 0.02 . 1 . . . A 76 CYS HA . 25546 1 722 . 1 1 54 54 CYS HB2 H 1 3.254 0.02 . 2 . . . A 76 CYS HB2 . 25546 1 723 . 1 1 54 54 CYS HB3 H 1 2.215 0.02 . 2 . . . A 76 CYS HB3 . 25546 1 724 . 1 1 54 54 CYS C C 13 174.231 0.3 . 1 . . . A 76 CYS C . 25546 1 725 . 1 1 54 54 CYS CA C 13 55.95 0.3 . 1 . . . A 76 CYS CA . 25546 1 726 . 1 1 54 54 CYS CB C 13 29.488 0.3 . 1 . . . A 76 CYS CB . 25546 1 727 . 1 1 54 54 CYS N N 15 116.829 0.3 . 1 . . . A 76 CYS N . 25546 1 728 . 1 1 55 55 GLY H H 1 8.506 0.02 . 1 . . . A 77 GLY H . 25546 1 729 . 1 1 55 55 GLY HA2 H 1 3.935 0.02 . 2 . . . A 77 GLY HA2 . 25546 1 730 . 1 1 55 55 GLY HA3 H 1 3.855 0.02 . 2 . . . A 77 GLY HA3 . 25546 1 731 . 1 1 55 55 GLY C C 13 174.662 0.3 . 1 . . . A 77 GLY C . 25546 1 732 . 1 1 55 55 GLY CA C 13 47.002 0.3 . 1 . . . A 77 GLY CA . 25546 1 733 . 1 1 55 55 GLY N N 15 111.816 0.3 . 1 . . . A 77 GLY N . 25546 1 734 . 1 1 56 56 GLY H H 1 8.893 0.02 . 1 . . . A 78 GLY H . 25546 1 735 . 1 1 56 56 GLY HA2 H 1 3.997 0.02 . 2 . . . A 78 GLY HA2 . 25546 1 736 . 1 1 56 56 GLY HA3 H 1 3.846 0.02 . 2 . . . A 78 GLY HA3 . 25546 1 737 . 1 1 56 56 GLY C C 13 172.811 0.3 . 1 . . . A 78 GLY C . 25546 1 738 . 1 1 56 56 GLY CA C 13 45.562 0.3 . 1 . . . A 78 GLY CA . 25546 1 739 . 1 1 56 56 GLY N N 15 113.07 0.3 . 1 . . . A 78 GLY N . 25546 1 740 . 1 1 57 57 ASP H H 1 7.797 0.02 . 1 . . . A 79 ASP H . 25546 1 741 . 1 1 57 57 ASP HA H 1 4.889 0.02 . 1 . . . A 79 ASP HA . 25546 1 742 . 1 1 57 57 ASP HB2 H 1 2.571 0.02 . 2 . . . A 79 ASP HB2 . 25546 1 743 . 1 1 57 57 ASP HB3 H 1 2.45 0.02 . 2 . . . A 79 ASP HB3 . 25546 1 744 . 1 1 57 57 ASP C C 13 176.302 0.3 . 1 . . . A 79 ASP C . 25546 1 745 . 1 1 57 57 ASP CA C 13 52.93 0.3 . 1 . . . A 79 ASP CA . 25546 1 746 . 1 1 57 57 ASP CB C 13 47.082 0.3 . 1 . . . A 79 ASP CB . 25546 1 747 . 1 1 57 57 ASP N N 15 119.638 0.3 . 1 . . . A 79 ASP N . 25546 1 748 . 1 1 58 58 LEU H H 1 8.587 0.02 . 1 . . . A 80 LEU H . 25546 1 749 . 1 1 58 58 LEU HA H 1 4.074 0.02 . 1 . . . A 80 LEU HA . 25546 1 750 . 1 1 58 58 LEU HB2 H 1 1.608 0.02 . 2 . . . A 80 LEU HB2 . 25546 1 751 . 1 1 58 58 LEU HB3 H 1 1.469 0.02 . 2 . . . A 80 LEU HB3 . 25546 1 752 . 1 1 58 58 LEU HG H 1 1.52 0.02 . 1 . . . A 80 LEU HG . 25546 1 753 . 1 1 58 58 LEU HD11 H 1 0.861 0.02 . 1 . . . A 80 LEU HD11 . 25546 1 754 . 1 1 58 58 LEU HD12 H 1 0.861 0.02 . 1 . . . A 80 LEU HD12 . 25546 1 755 . 1 1 58 58 LEU HD13 H 1 0.861 0.02 . 1 . . . A 80 LEU HD13 . 25546 1 756 . 1 1 58 58 LEU HD21 H 1 0.861 0.02 . 1 . . . A 80 LEU HD21 . 25546 1 757 . 1 1 58 58 LEU HD22 H 1 0.861 0.02 . 1 . . . A 80 LEU HD22 . 25546 1 758 . 1 1 58 58 LEU HD23 H 1 0.861 0.02 . 1 . . . A 80 LEU HD23 . 25546 1 759 . 1 1 58 58 LEU C C 13 179.059 0.3 . 1 . . . A 80 LEU C . 25546 1 760 . 1 1 58 58 LEU CA C 13 58.408 0.3 . 1 . . . A 80 LEU CA . 25546 1 761 . 1 1 58 58 LEU CB C 13 42.289 0.3 . 1 . . . A 80 LEU CB . 25546 1 762 . 1 1 58 58 LEU CG C 13 27.106 0.3 . 1 . . . A 80 LEU CG . 25546 1 763 . 1 1 58 58 LEU CD1 C 13 24.372 0.3 . 1 . . . A 80 LEU CD1 . 25546 1 764 . 1 1 58 58 LEU N N 15 128.693 0.3 . 1 . . . A 80 LEU N . 25546 1 765 . 1 1 59 59 LEU H H 1 9.987 0.02 . 1 . . . A 81 LEU H . 25546 1 766 . 1 1 59 59 LEU HA H 1 3.871 0.02 . 1 . . . A 81 LEU HA . 25546 1 767 . 1 1 59 59 LEU HB2 H 1 1.759 0.02 . 2 . . . A 81 LEU HB2 . 25546 1 768 . 1 1 59 59 LEU HB3 H 1 1.491 0.02 . 2 . . . A 81 LEU HB3 . 25546 1 769 . 1 1 59 59 LEU HG H 1 1.577 0.02 . 1 . . . A 81 LEU HG . 25546 1 770 . 1 1 59 59 LEU HD11 H 1 0.868 0.02 . 2 . . . A 81 LEU HD11 . 25546 1 771 . 1 1 59 59 LEU HD12 H 1 0.868 0.02 . 2 . . . A 81 LEU HD12 . 25546 1 772 . 1 1 59 59 LEU HD13 H 1 0.868 0.02 . 2 . . . A 81 LEU HD13 . 25546 1 773 . 1 1 59 59 LEU HD21 H 1 0.694 0.02 . 2 . . . A 81 LEU HD21 . 25546 1 774 . 1 1 59 59 LEU HD22 H 1 0.694 0.02 . 2 . . . A 81 LEU HD22 . 25546 1 775 . 1 1 59 59 LEU HD23 H 1 0.694 0.02 . 2 . . . A 81 LEU HD23 . 25546 1 776 . 1 1 59 59 LEU C C 13 178.542 0.3 . 1 . . . A 81 LEU C . 25546 1 777 . 1 1 59 59 LEU CA C 13 58.456 0.3 . 1 . . . A 81 LEU CA . 25546 1 778 . 1 1 59 59 LEU CB C 13 42.517 0.3 . 1 . . . A 81 LEU CB . 25546 1 779 . 1 1 59 59 LEU CG C 13 27.529 0.3 . 1 . . . A 81 LEU CG . 25546 1 780 . 1 1 59 59 LEU CD1 C 13 26.545 0.3 . 1 . . . A 81 LEU CD1 . 25546 1 781 . 1 1 59 59 LEU CD2 C 13 22.73 0.3 . 1 . . . A 81 LEU CD2 . 25546 1 782 . 1 1 59 59 LEU N N 15 118.808 0.3 . 1 . . . A 81 LEU N . 25546 1 783 . 1 1 60 60 GLY H H 1 7.572 0.02 . 1 . . . A 82 GLY H . 25546 1 784 . 1 1 60 60 GLY HA2 H 1 3.986 0.02 . 1 . . . A 82 GLY HA2 . 25546 1 785 . 1 1 60 60 GLY HA3 H 1 3.986 0.02 . 1 . . . A 82 GLY HA3 . 25546 1 786 . 1 1 60 60 GLY C C 13 176.907 0.3 . 1 . . . A 82 GLY C . 25546 1 787 . 1 1 60 60 GLY CA C 13 47.887 0.3 . 1 . . . A 82 GLY CA . 25546 1 788 . 1 1 60 60 GLY N N 15 105.718 0.3 . 1 . . . A 82 GLY N . 25546 1 789 . 1 1 61 61 GLU H H 1 7.531 0.02 . 1 . . . A 83 GLU H . 25546 1 790 . 1 1 61 61 GLU HA H 1 3.988 0.02 . 1 . . . A 83 GLU HA . 25546 1 791 . 1 1 61 61 GLU HB2 H 1 2.073 0.02 . 1 . . . A 83 GLU HB2 . 25546 1 792 . 1 1 61 61 GLU HB3 H 1 2.073 0.02 . 1 . . . A 83 GLU HB3 . 25546 1 793 . 1 1 61 61 GLU HG2 H 1 2.223 0.02 . 2 . . . A 83 GLU HG2 . 25546 1 794 . 1 1 61 61 GLU HG3 H 1 2.087 0.02 . 2 . . . A 83 GLU HG3 . 25546 1 795 . 1 1 61 61 GLU C C 13 179.215 0.3 . 1 . . . A 83 GLU C . 25546 1 796 . 1 1 61 61 GLU CA C 13 58.838 0.3 . 1 . . . A 83 GLU CA . 25546 1 797 . 1 1 61 61 GLU CB C 13 29.385 0.3 . 1 . . . A 83 GLU CB . 25546 1 798 . 1 1 61 61 GLU CG C 13 36.255 0.3 . 1 . . . A 83 GLU CG . 25546 1 799 . 1 1 61 61 GLU N N 15 121.784 0.3 . 1 . . . A 83 GLU N . 25546 1 800 . 1 1 62 62 LEU H H 1 7.726 0.02 . 1 . . . A 84 LEU H . 25546 1 801 . 1 1 62 62 LEU HA H 1 4.035 0.02 . 1 . . . A 84 LEU HA . 25546 1 802 . 1 1 62 62 LEU HB2 H 1 1.608 0.02 . 2 . . . A 84 LEU HB2 . 25546 1 803 . 1 1 62 62 LEU HB3 H 1 1.456 0.02 . 2 . . . A 84 LEU HB3 . 25546 1 804 . 1 1 62 62 LEU HG H 1 1.521 0.02 . 1 . . . A 84 LEU HG . 25546 1 805 . 1 1 62 62 LEU HD11 H 1 0.652 0.02 . 2 . . . A 84 LEU HD11 . 25546 1 806 . 1 1 62 62 LEU HD12 H 1 0.652 0.02 . 2 . . . A 84 LEU HD12 . 25546 1 807 . 1 1 62 62 LEU HD13 H 1 0.652 0.02 . 2 . . . A 84 LEU HD13 . 25546 1 808 . 1 1 62 62 LEU HD21 H 1 0.63 0.02 . 2 . . . A 84 LEU HD21 . 25546 1 809 . 1 1 62 62 LEU HD22 H 1 0.63 0.02 . 2 . . . A 84 LEU HD22 . 25546 1 810 . 1 1 62 62 LEU HD23 H 1 0.63 0.02 . 2 . . . A 84 LEU HD23 . 25546 1 811 . 1 1 62 62 LEU C C 13 178.842 0.3 . 1 . . . A 84 LEU C . 25546 1 812 . 1 1 62 62 LEU CA C 13 57.207 0.3 . 1 . . . A 84 LEU CA . 25546 1 813 . 1 1 62 62 LEU CB C 13 42.255 0.3 . 1 . . . A 84 LEU CB . 25546 1 814 . 1 1 62 62 LEU CG C 13 27.043 0.3 . 1 . . . A 84 LEU CG . 25546 1 815 . 1 1 62 62 LEU CD1 C 13 24.378 0.3 . 1 . . . A 84 LEU CD1 . 25546 1 816 . 1 1 62 62 LEU CD2 C 13 24.886 0.3 . 1 . . . A 84 LEU CD2 . 25546 1 817 . 1 1 62 62 LEU N N 15 118.571 0.3 . 1 . . . A 84 LEU N . 25546 1 818 . 1 1 63 63 LEU H H 1 8.098 0.02 . 1 . . . A 85 LEU H . 25546 1 819 . 1 1 63 63 LEU HA H 1 3.819 0.02 . 1 . . . A 85 LEU HA . 25546 1 820 . 1 1 63 63 LEU HB2 H 1 1.72 0.02 . 2 . . . A 85 LEU HB2 . 25546 1 821 . 1 1 63 63 LEU HB3 H 1 1.199 0.02 . 2 . . . A 85 LEU HB3 . 25546 1 822 . 1 1 63 63 LEU HG H 1 1.574 0.02 . 1 . . . A 85 LEU HG . 25546 1 823 . 1 1 63 63 LEU HD11 H 1 0.446 0.02 . 2 . . . A 85 LEU HD11 . 25546 1 824 . 1 1 63 63 LEU HD12 H 1 0.446 0.02 . 2 . . . A 85 LEU HD12 . 25546 1 825 . 1 1 63 63 LEU HD13 H 1 0.446 0.02 . 2 . . . A 85 LEU HD13 . 25546 1 826 . 1 1 63 63 LEU HD21 H 1 0.375 0.02 . 2 . . . A 85 LEU HD21 . 25546 1 827 . 1 1 63 63 LEU HD22 H 1 0.375 0.02 . 2 . . . A 85 LEU HD22 . 25546 1 828 . 1 1 63 63 LEU HD23 H 1 0.375 0.02 . 2 . . . A 85 LEU HD23 . 25546 1 829 . 1 1 63 63 LEU C C 13 177.773 0.3 . 1 . . . A 85 LEU C . 25546 1 830 . 1 1 63 63 LEU CA C 13 55.997 0.3 . 1 . . . A 85 LEU CA . 25546 1 831 . 1 1 63 63 LEU CB C 13 43.697 0.3 . 1 . . . A 85 LEU CB . 25546 1 832 . 1 1 63 63 LEU CG C 13 26.956 0.3 . 1 . . . A 85 LEU CG . 25546 1 833 . 1 1 63 63 LEU CD1 C 13 26.994 0.3 . 1 . . . A 85 LEU CD1 . 25546 1 834 . 1 1 63 63 LEU CD2 C 13 24.784 0.3 . 1 . . . A 85 LEU CD2 . 25546 1 835 . 1 1 63 63 LEU N N 15 115.231 0.3 . 1 . . . A 85 LEU N . 25546 1 836 . 1 1 64 64 GLY H H 1 7.993 0.02 . 1 . . . A 86 GLY H . 25546 1 837 . 1 1 64 64 GLY HA2 H 1 3.899 0.02 . 2 . . . A 86 GLY HA2 . 25546 1 838 . 1 1 64 64 GLY HA3 H 1 3.768 0.02 . 2 . . . A 86 GLY HA3 . 25546 1 839 . 1 1 64 64 GLY C C 13 174.143 0.3 . 1 . . . A 86 GLY C . 25546 1 840 . 1 1 64 64 GLY CA C 13 46.221 0.3 . 1 . . . A 86 GLY CA . 25546 1 841 . 1 1 64 64 GLY N N 15 107.7 0.3 . 1 . . . A 86 GLY N . 25546 1 842 . 1 1 65 65 ARG H H 1 7.42 0.02 . 1 . . . A 87 ARG H . 25546 1 843 . 1 1 65 65 ARG HA H 1 4.655 0.02 . 1 . . . A 87 ARG HA . 25546 1 844 . 1 1 65 65 ARG HB2 H 1 2.044 0.02 . 2 . . . A 87 ARG HB2 . 25546 1 845 . 1 1 65 65 ARG HB3 H 1 1.467 0.02 . 2 . . . A 87 ARG HB3 . 25546 1 846 . 1 1 65 65 ARG HG2 H 1 1.475 0.02 . 2 . . . A 87 ARG HG2 . 25546 1 847 . 1 1 65 65 ARG HG3 H 1 1.33 0.02 . 2 . . . A 87 ARG HG3 . 25546 1 848 . 1 1 65 65 ARG HD2 H 1 3.155 0.02 . 1 . . . A 87 ARG HD2 . 25546 1 849 . 1 1 65 65 ARG HD3 H 1 3.155 0.02 . 1 . . . A 87 ARG HD3 . 25546 1 850 . 1 1 65 65 ARG C C 13 174.72 0.3 . 1 . . . A 87 ARG C . 25546 1 851 . 1 1 65 65 ARG CA C 13 54.04 0.3 . 1 . . . A 87 ARG CA . 25546 1 852 . 1 1 65 65 ARG CB C 13 34.139 0.3 . 1 . . . A 87 ARG CB . 25546 1 853 . 1 1 65 65 ARG CG C 13 26.302 0.3 . 1 . . . A 87 ARG CG . 25546 1 854 . 1 1 65 65 ARG CD C 13 43.525 0.3 . 1 . . . A 87 ARG CD . 25546 1 855 . 1 1 65 65 ARG N N 15 113.457 0.3 . 1 . . . A 87 ARG N . 25546 1 856 . 1 1 66 66 GLN H H 1 8.68 0.02 . 1 . . . A 88 GLN H . 25546 1 857 . 1 1 66 66 GLN HA H 1 4.074 0.02 . 1 . . . A 88 GLN HA . 25546 1 858 . 1 1 66 66 GLN HB2 H 1 2.036 0.02 . 1 . . . A 88 GLN HB2 . 25546 1 859 . 1 1 66 66 GLN HB3 H 1 2.036 0.02 . 1 . . . A 88 GLN HB3 . 25546 1 860 . 1 1 66 66 GLN HG2 H 1 2.37 0.02 . 1 . . . A 88 GLN HG2 . 25546 1 861 . 1 1 66 66 GLN HG3 H 1 2.37 0.02 . 1 . . . A 88 GLN HG3 . 25546 1 862 . 1 1 66 66 GLN HE21 H 1 7.498 0.02 . 1 . . . A 88 GLN HE21 . 25546 1 863 . 1 1 66 66 GLN HE22 H 1 7.14 0.02 . 1 . . . A 88 GLN HE22 . 25546 1 864 . 1 1 66 66 GLN C C 13 175.946 0.3 . 1 . . . A 88 GLN C . 25546 1 865 . 1 1 66 66 GLN CA C 13 56.932 0.3 . 1 . . . A 88 GLN CA . 25546 1 866 . 1 1 66 66 GLN CB C 13 29.695 0.3 . 1 . . . A 88 GLN CB . 25546 1 867 . 1 1 66 66 GLN CG C 13 34.379 0.3 . 1 . . . A 88 GLN CG . 25546 1 868 . 1 1 66 66 GLN N N 15 116.39 0.3 . 1 . . . A 88 GLN N . 25546 1 869 . 1 1 66 66 GLN NE2 N 15 113.537 0.3 . 1 . . . A 88 GLN NE2 . 25546 1 870 . 1 1 67 67 SER H H 1 7.643 0.02 . 1 . . . A 89 SER H . 25546 1 871 . 1 1 67 67 SER HA H 1 5.434 0.02 . 1 . . . A 89 SER HA . 25546 1 872 . 1 1 67 67 SER HB2 H 1 3.824 0.02 . 2 . . . A 89 SER HB2 . 25546 1 873 . 1 1 67 67 SER HB3 H 1 3.422 0.02 . 2 . . . A 89 SER HB3 . 25546 1 874 . 1 1 67 67 SER C C 13 173.062 0.3 . 1 . . . A 89 SER C . 25546 1 875 . 1 1 67 67 SER CA C 13 56.819 0.3 . 1 . . . A 89 SER CA . 25546 1 876 . 1 1 67 67 SER CB C 13 66.322 0.3 . 1 . . . A 89 SER CB . 25546 1 877 . 1 1 67 67 SER N N 15 110.868 0.3 . 1 . . . A 89 SER N . 25546 1 878 . 1 1 68 68 PHE H H 1 8.563 0.02 . 1 . . . A 90 PHE H . 25546 1 879 . 1 1 68 68 PHE HA H 1 4.696 0.02 . 1 . . . A 90 PHE HA . 25546 1 880 . 1 1 68 68 PHE HB2 H 1 3.261 0.02 . 2 . . . A 90 PHE HB2 . 25546 1 881 . 1 1 68 68 PHE HB3 H 1 2.931 0.02 . 2 . . . A 90 PHE HB3 . 25546 1 882 . 1 1 68 68 PHE HD1 H 1 6.786 0.02 . 1 . . . A 90 PHE HD1 . 25546 1 883 . 1 1 68 68 PHE HD2 H 1 6.786 0.02 . 1 . . . A 90 PHE HD2 . 25546 1 884 . 1 1 68 68 PHE HE1 H 1 6.875 0.02 . 1 . . . A 90 PHE HE1 . 25546 1 885 . 1 1 68 68 PHE HE2 H 1 6.875 0.02 . 1 . . . A 90 PHE HE2 . 25546 1 886 . 1 1 68 68 PHE HZ H 1 7.096 0.02 . 1 . . . A 90 PHE HZ . 25546 1 887 . 1 1 68 68 PHE C C 13 170.352 0.3 . 1 . . . A 90 PHE C . 25546 1 888 . 1 1 68 68 PHE CA C 13 57.382 0.3 . 1 . . . A 90 PHE CA . 25546 1 889 . 1 1 68 68 PHE CB C 13 40.007 0.3 . 1 . . . A 90 PHE CB . 25546 1 890 . 1 1 68 68 PHE CD1 C 13 133.659 0.3 . 1 . . . A 90 PHE CD1 . 25546 1 891 . 1 1 68 68 PHE CE1 C 13 130.664 0.3 . 1 . . . A 90 PHE CE1 . 25546 1 892 . 1 1 68 68 PHE CE2 C 13 130.664 0.3 . 1 . . . A 90 PHE CE2 . 25546 1 893 . 1 1 68 68 PHE CZ C 13 128.953 0.3 . 1 . . . A 90 PHE CZ . 25546 1 894 . 1 1 68 68 PHE N N 15 115.543 0.3 . 1 . . . A 90 PHE N . 25546 1 895 . 1 1 69 69 SER H H 1 8.971 0.02 . 1 . . . A 91 SER H . 25546 1 896 . 1 1 69 69 SER HA H 1 5.36 0.02 . 1 . . . A 91 SER HA . 25546 1 897 . 1 1 69 69 SER HB2 H 1 4.019 0.02 . 2 . . . A 91 SER HB2 . 25546 1 898 . 1 1 69 69 SER HB3 H 1 3.562 0.02 . 2 . . . A 91 SER HB3 . 25546 1 899 . 1 1 69 69 SER CA C 13 54.621 0.3 . 1 . . . A 91 SER CA . 25546 1 900 . 1 1 69 69 SER CB C 13 65.235 0.3 . 1 . . . A 91 SER CB . 25546 1 901 . 1 1 69 69 SER N N 15 113.76 0.3 . 1 . . . A 91 SER N . 25546 1 902 . 1 1 70 70 VAL HA H 1 3.897 0.02 . 1 . . . A 92 VAL HA . 25546 1 903 . 1 1 70 70 VAL HB H 1 2.071 0.02 . 1 . . . A 92 VAL HB . 25546 1 904 . 1 1 70 70 VAL HG11 H 1 0.831 0.02 . 2 . . . A 92 VAL HG11 . 25546 1 905 . 1 1 70 70 VAL HG12 H 1 0.831 0.02 . 2 . . . A 92 VAL HG12 . 25546 1 906 . 1 1 70 70 VAL HG13 H 1 0.831 0.02 . 2 . . . A 92 VAL HG13 . 25546 1 907 . 1 1 70 70 VAL HG21 H 1 0.36 0.02 . 2 . . . A 92 VAL HG21 . 25546 1 908 . 1 1 70 70 VAL HG22 H 1 0.36 0.02 . 2 . . . A 92 VAL HG22 . 25546 1 909 . 1 1 70 70 VAL HG23 H 1 0.36 0.02 . 2 . . . A 92 VAL HG23 . 25546 1 910 . 1 1 70 70 VAL CA C 13 64.112 0.3 . 1 . . . A 92 VAL CA . 25546 1 911 . 1 1 70 70 VAL CB C 13 31.017 0.3 . 1 . . . A 92 VAL CB . 25546 1 912 . 1 1 70 70 VAL CG1 C 13 22.354 0.3 . 1 . . . A 92 VAL CG1 . 25546 1 913 . 1 1 70 70 VAL CG2 C 13 18.373 0.3 . 1 . . . A 92 VAL CG2 . 25546 1 914 . 1 1 71 71 LYS H H 1 8.072 0.02 . 1 . . . A 93 LYS H . 25546 1 915 . 1 1 71 71 LYS HA H 1 3.965 0.02 . 1 . . . A 93 LYS HA . 25546 1 916 . 1 1 71 71 LYS HB2 H 1 1.427 0.02 . 1 . . . A 93 LYS HB2 . 25546 1 917 . 1 1 71 71 LYS HB3 H 1 1.427 0.02 . 1 . . . A 93 LYS HB3 . 25546 1 918 . 1 1 71 71 LYS HG2 H 1 1.076 0.02 . 2 . . . A 93 LYS HG2 . 25546 1 919 . 1 1 71 71 LYS HG3 H 1 0.984 0.02 . 2 . . . A 93 LYS HG3 . 25546 1 920 . 1 1 71 71 LYS HD2 H 1 1.268 0.02 . 1 . . . A 93 LYS HD2 . 25546 1 921 . 1 1 71 71 LYS HD3 H 1 1.268 0.02 . 1 . . . A 93 LYS HD3 . 25546 1 922 . 1 1 71 71 LYS HE2 H 1 2.291 0.02 . 1 . . . A 93 LYS HE2 . 25546 1 923 . 1 1 71 71 LYS HE3 H 1 2.291 0.02 . 1 . . . A 93 LYS HE3 . 25546 1 924 . 1 1 71 71 LYS C C 13 177.088 0.3 . 1 . . . A 93 LYS C . 25546 1 925 . 1 1 71 71 LYS CA C 13 57.231 0.3 . 1 . . . A 93 LYS CA . 25546 1 926 . 1 1 71 71 LYS CB C 13 32.007 0.3 . 1 . . . A 93 LYS CB . 25546 1 927 . 1 1 71 71 LYS CG C 13 25.616 0.3 . 1 . . . A 93 LYS CG . 25546 1 928 . 1 1 71 71 LYS CD C 13 28.818 0.3 . 1 . . . A 93 LYS CD . 25546 1 929 . 1 1 71 71 LYS CE C 13 41.56 0.3 . 1 . . . A 93 LYS CE . 25546 1 930 . 1 1 71 71 LYS N N 15 116.633 0.3 . 1 . . . A 93 LYS N . 25546 1 931 . 1 1 72 72 ASP H H 1 7.449 0.02 . 1 . . . A 94 ASP H . 25546 1 932 . 1 1 72 72 ASP HA H 1 4.975 0.02 . 1 . . . A 94 ASP HA . 25546 1 933 . 1 1 72 72 ASP HB2 H 1 2.849 0.02 . 2 . . . A 94 ASP HB2 . 25546 1 934 . 1 1 72 72 ASP HB3 H 1 2.492 0.02 . 2 . . . A 94 ASP HB3 . 25546 1 935 . 1 1 72 72 ASP CA C 13 51.255 0.3 . 1 . . . A 94 ASP CA . 25546 1 936 . 1 1 72 72 ASP CB C 13 41.242 0.3 . 1 . . . A 94 ASP CB . 25546 1 937 . 1 1 72 72 ASP N N 15 115.257 0.3 . 1 . . . A 94 ASP N . 25546 1 938 . 1 1 73 73 PRO HA H 1 4.427 0.02 . 1 . . . A 95 PRO HA . 25546 1 939 . 1 1 73 73 PRO HB2 H 1 1.95 0.02 . 1 . . . A 95 PRO HB2 . 25546 1 940 . 1 1 73 73 PRO HB3 H 1 1.95 0.02 . 1 . . . A 95 PRO HB3 . 25546 1 941 . 1 1 73 73 PRO HG2 H 1 1.947 0.02 . 2 . . . A 95 PRO HG2 . 25546 1 942 . 1 1 73 73 PRO HG3 H 1 1.826 0.02 . 2 . . . A 95 PRO HG3 . 25546 1 943 . 1 1 73 73 PRO HD2 H 1 3.711 0.02 . 2 . . . A 95 PRO HD2 . 25546 1 944 . 1 1 73 73 PRO HD3 H 1 3.383 0.02 . 2 . . . A 95 PRO HD3 . 25546 1 945 . 1 1 73 73 PRO CA C 13 63.352 0.3 . 1 . . . A 95 PRO CA . 25546 1 946 . 1 1 73 73 PRO CB C 13 32.055 0.3 . 1 . . . A 95 PRO CB . 25546 1 947 . 1 1 73 73 PRO CG C 13 26.676 0.3 . 1 . . . A 95 PRO CG . 25546 1 948 . 1 1 73 73 PRO CD C 13 49.862 0.3 . 1 . . . A 95 PRO CD . 25546 1 949 . 1 1 74 74 SER H H 1 8.06 0.02 . 1 . . . A 96 SER H . 25546 1 950 . 1 1 74 74 SER HA H 1 4.222 0.02 . 1 . . . A 96 SER HA . 25546 1 951 . 1 1 74 74 SER HB2 H 1 3.978 0.02 . 1 . . . A 96 SER HB2 . 25546 1 952 . 1 1 74 74 SER HB3 H 1 3.978 0.02 . 1 . . . A 96 SER HB3 . 25546 1 953 . 1 1 74 74 SER CA C 13 64.292 0.3 . 1 . . . A 96 SER CA . 25546 1 954 . 1 1 74 74 SER CB C 13 61.726 0.3 . 1 . . . A 96 SER CB . 25546 1 955 . 1 1 74 74 SER N N 15 118.817 0.3 . 1 . . . A 96 SER N . 25546 1 956 . 1 1 75 75 PRO HA H 1 4.351 0.02 . 1 . . . A 97 PRO HA . 25546 1 957 . 1 1 75 75 PRO HB2 H 1 2.156 0.02 . 2 . . . A 97 PRO HB2 . 25546 1 958 . 1 1 75 75 PRO HB3 H 1 1.17 0.02 . 2 . . . A 97 PRO HB3 . 25546 1 959 . 1 1 75 75 PRO HG2 H 1 1.932 0.02 . 2 . . . A 97 PRO HG2 . 25546 1 960 . 1 1 75 75 PRO HG3 H 1 1.746 0.02 . 2 . . . A 97 PRO HG3 . 25546 1 961 . 1 1 75 75 PRO HD2 H 1 3.719 0.02 . 1 . . . A 97 PRO HD2 . 25546 1 962 . 1 1 75 75 PRO HD3 H 1 3.719 0.02 . 1 . . . A 97 PRO HD3 . 25546 1 963 . 1 1 75 75 PRO CA C 13 65.764 0.3 . 1 . . . A 97 PRO CA . 25546 1 964 . 1 1 75 75 PRO CB C 13 31.316 0.3 . 1 . . . A 97 PRO CB . 25546 1 965 . 1 1 75 75 PRO CG C 13 28.202 0.3 . 1 . . . A 97 PRO CG . 25546 1 966 . 1 1 75 75 PRO CD C 13 50.734 0.3 . 1 . . . A 97 PRO CD . 25546 1 967 . 1 1 76 76 LEU H H 1 7.127 0.02 . 1 . . . A 98 LEU H . 25546 1 968 . 1 1 76 76 LEU HA H 1 3.628 0.02 . 1 . . . A 98 LEU HA . 25546 1 969 . 1 1 76 76 LEU HB2 H 1 1.519 0.02 . 2 . . . A 98 LEU HB2 . 25546 1 970 . 1 1 76 76 LEU HB3 H 1 1.179 0.02 . 2 . . . A 98 LEU HB3 . 25546 1 971 . 1 1 76 76 LEU HD11 H 1 0.578 0.02 . 2 . . . A 98 LEU HD11 . 25546 1 972 . 1 1 76 76 LEU HD12 H 1 0.578 0.02 . 2 . . . A 98 LEU HD12 . 25546 1 973 . 1 1 76 76 LEU HD13 H 1 0.578 0.02 . 2 . . . A 98 LEU HD13 . 25546 1 974 . 1 1 76 76 LEU HD21 H 1 0.503 0.02 . 2 . . . A 98 LEU HD21 . 25546 1 975 . 1 1 76 76 LEU HD22 H 1 0.503 0.02 . 2 . . . A 98 LEU HD22 . 25546 1 976 . 1 1 76 76 LEU HD23 H 1 0.503 0.02 . 2 . . . A 98 LEU HD23 . 25546 1 977 . 1 1 76 76 LEU CA C 13 57.147 0.3 . 1 . . . A 98 LEU CA . 25546 1 978 . 1 1 76 76 LEU CB C 13 41.472 0.3 . 1 . . . A 98 LEU CB . 25546 1 979 . 1 1 76 76 LEU CD1 C 13 24.529 0.3 . 1 . . . A 98 LEU CD1 . 25546 1 980 . 1 1 76 76 LEU CD2 C 13 24.963 0.3 . 1 . . . A 98 LEU CD2 . 25546 1 981 . 1 1 76 76 LEU N N 15 117.964 0.3 . 1 . . . A 98 LEU N . 25546 1 982 . 1 1 77 77 TYR H H 1 7.594 0.02 . 1 . . . A 99 TYR H . 25546 1 983 . 1 1 77 77 TYR HA H 1 4.16 0.02 . 1 . . . A 99 TYR HA . 25546 1 984 . 1 1 77 77 TYR HB2 H 1 3.075 0.02 . 2 . . . A 99 TYR HB2 . 25546 1 985 . 1 1 77 77 TYR HB3 H 1 2.913 0.02 . 2 . . . A 99 TYR HB3 . 25546 1 986 . 1 1 77 77 TYR HD1 H 1 6.976 0.02 . 1 . . . A 99 TYR HD1 . 25546 1 987 . 1 1 77 77 TYR HD2 H 1 6.976 0.02 . 1 . . . A 99 TYR HD2 . 25546 1 988 . 1 1 77 77 TYR HE1 H 1 6.689 0.02 . 1 . . . A 99 TYR HE1 . 25546 1 989 . 1 1 77 77 TYR HE2 H 1 6.689 0.02 . 1 . . . A 99 TYR HE2 . 25546 1 990 . 1 1 77 77 TYR C C 13 178.914 0.3 . 1 . . . A 99 TYR C . 25546 1 991 . 1 1 77 77 TYR CA C 13 60.912 0.3 . 1 . . . A 99 TYR CA . 25546 1 992 . 1 1 77 77 TYR CB C 13 36.928 0.3 . 1 . . . A 99 TYR CB . 25546 1 993 . 1 1 77 77 TYR CD1 C 13 132.316 0.3 . 1 . . . A 99 TYR CD1 . 25546 1 994 . 1 1 77 77 TYR CD2 C 13 132.316 0.3 . 1 . . . A 99 TYR CD2 . 25546 1 995 . 1 1 77 77 TYR CE1 C 13 118.234 0.3 . 1 . . . A 99 TYR CE1 . 25546 1 996 . 1 1 77 77 TYR CE2 C 13 118.234 0.3 . 1 . . . A 99 TYR CE2 . 25546 1 997 . 1 1 77 77 TYR N N 15 118.182 0.3 . 1 . . . A 99 TYR N . 25546 1 998 . 1 1 78 78 ASP H H 1 8.262 0.02 . 1 . . . A 100 ASP H . 25546 1 999 . 1 1 78 78 ASP HA H 1 4.322 0.02 . 1 . . . A 100 ASP HA . 25546 1 1000 . 1 1 78 78 ASP HB2 H 1 2.606 0.02 . 2 . . . A 100 ASP HB2 . 25546 1 1001 . 1 1 78 78 ASP HB3 H 1 2.534 0.02 . 2 . . . A 100 ASP HB3 . 25546 1 1002 . 1 1 78 78 ASP C C 13 177.737 0.3 . 1 . . . A 100 ASP C . 25546 1 1003 . 1 1 78 78 ASP CA C 13 57.639 0.3 . 1 . . . A 100 ASP CA . 25546 1 1004 . 1 1 78 78 ASP CB C 13 40.893 0.3 . 1 . . . A 100 ASP CB . 25546 1 1005 . 1 1 78 78 ASP N N 15 119.704 0.3 . 1 . . . A 100 ASP N . 25546 1 1006 . 1 1 79 79 MET H H 1 7.276 0.02 . 1 . . . A 101 MET H . 25546 1 1007 . 1 1 79 79 MET HA H 1 3.974 0.02 . 1 . . . A 101 MET HA . 25546 1 1008 . 1 1 79 79 MET HB2 H 1 2.095 0.02 . 1 . . . A 101 MET HB2 . 25546 1 1009 . 1 1 79 79 MET HB3 H 1 2.095 0.02 . 1 . . . A 101 MET HB3 . 25546 1 1010 . 1 1 79 79 MET HG2 H 1 2.235 0.02 . 2 . . . A 101 MET HG2 . 25546 1 1011 . 1 1 79 79 MET HG3 H 1 2.19 0.02 . 2 . . . A 101 MET HG3 . 25546 1 1012 . 1 1 79 79 MET HE1 H 1 1.672 0.02 . 1 . . . A 101 MET HE1 . 25546 1 1013 . 1 1 79 79 MET HE2 H 1 1.672 0.02 . 1 . . . A 101 MET HE2 . 25546 1 1014 . 1 1 79 79 MET HE3 H 1 1.672 0.02 . 1 . . . A 101 MET HE3 . 25546 1 1015 . 1 1 79 79 MET C C 13 180.08 0.3 . 1 . . . A 101 MET C . 25546 1 1016 . 1 1 79 79 MET CA C 13 59.109 0.3 . 1 . . . A 101 MET CA . 25546 1 1017 . 1 1 79 79 MET CB C 13 31.566 0.3 . 1 . . . A 101 MET CB . 25546 1 1018 . 1 1 79 79 MET CG C 13 31.329 0.3 . 1 . . . A 101 MET CG . 25546 1 1019 . 1 1 79 79 MET CE C 13 17.01 0.3 . 1 . . . A 101 MET CE . 25546 1 1020 . 1 1 79 79 MET N N 15 118.844 0.3 . 1 . . . A 101 MET N . 25546 1 1021 . 1 1 80 80 LEU H H 1 8.497 0.02 . 1 . . . A 102 LEU H . 25546 1 1022 . 1 1 80 80 LEU HA H 1 3.702 0.02 . 1 . . . A 102 LEU HA . 25546 1 1023 . 1 1 80 80 LEU HB2 H 1 1.879 0.02 . 2 . . . A 102 LEU HB2 . 25546 1 1024 . 1 1 80 80 LEU HB3 H 1 1.391 0.02 . 2 . . . A 102 LEU HB3 . 25546 1 1025 . 1 1 80 80 LEU HG H 1 1.728 0.02 . 1 . . . A 102 LEU HG . 25546 1 1026 . 1 1 80 80 LEU HD11 H 1 0.682 0.02 . 2 . . . A 102 LEU HD11 . 25546 1 1027 . 1 1 80 80 LEU HD12 H 1 0.682 0.02 . 2 . . . A 102 LEU HD12 . 25546 1 1028 . 1 1 80 80 LEU HD13 H 1 0.682 0.02 . 2 . . . A 102 LEU HD13 . 25546 1 1029 . 1 1 80 80 LEU HD21 H 1 0.654 0.02 . 2 . . . A 102 LEU HD21 . 25546 1 1030 . 1 1 80 80 LEU HD22 H 1 0.654 0.02 . 2 . . . A 102 LEU HD22 . 25546 1 1031 . 1 1 80 80 LEU HD23 H 1 0.654 0.02 . 2 . . . A 102 LEU HD23 . 25546 1 1032 . 1 1 80 80 LEU C C 13 178.566 0.3 . 1 . . . A 102 LEU C . 25546 1 1033 . 1 1 80 80 LEU CA C 13 58.646 0.3 . 1 . . . A 102 LEU CA . 25546 1 1034 . 1 1 80 80 LEU CB C 13 41.243 0.3 . 1 . . . A 102 LEU CB . 25546 1 1035 . 1 1 80 80 LEU CG C 13 26.667 0.3 . 1 . . . A 102 LEU CG . 25546 1 1036 . 1 1 80 80 LEU CD1 C 13 23.005 0.3 . 1 . . . A 102 LEU CD1 . 25546 1 1037 . 1 1 80 80 LEU CD2 C 13 23.713 0.3 . 1 . . . A 102 LEU CD2 . 25546 1 1038 . 1 1 80 80 LEU N N 15 121.869 0.3 . 1 . . . A 102 LEU N . 25546 1 1039 . 1 1 81 81 ARG H H 1 7.902 0.02 . 1 . . . A 103 ARG H . 25546 1 1040 . 1 1 81 81 ARG HA H 1 3.96 0.02 . 1 . . . A 103 ARG HA . 25546 1 1041 . 1 1 81 81 ARG HB2 H 1 1.917 0.02 . 1 . . . A 103 ARG HB2 . 25546 1 1042 . 1 1 81 81 ARG HB3 H 1 1.917 0.02 . 1 . . . A 103 ARG HB3 . 25546 1 1043 . 1 1 81 81 ARG HG2 H 1 1.752 0.02 . 2 . . . A 103 ARG HG2 . 25546 1 1044 . 1 1 81 81 ARG HG3 H 1 1.593 0.02 . 2 . . . A 103 ARG HG3 . 25546 1 1045 . 1 1 81 81 ARG HD2 H 1 3.173 0.02 . 1 . . . A 103 ARG HD2 . 25546 1 1046 . 1 1 81 81 ARG HD3 H 1 3.173 0.02 . 1 . . . A 103 ARG HD3 . 25546 1 1047 . 1 1 81 81 ARG HE H 1 6.78 0.02 . 1 . . . A 103 ARG HE . 25546 1 1048 . 1 1 81 81 ARG C C 13 178.818 0.3 . 1 . . . A 103 ARG C . 25546 1 1049 . 1 1 81 81 ARG CA C 13 59.269 0.3 . 1 . . . A 103 ARG CA . 25546 1 1050 . 1 1 81 81 ARG CB C 13 30.031 0.3 . 1 . . . A 103 ARG CB . 25546 1 1051 . 1 1 81 81 ARG CG C 13 28.054 0.3 . 1 . . . A 103 ARG CG . 25546 1 1052 . 1 1 81 81 ARG CD C 13 43.363 0.3 . 1 . . . A 103 ARG CD . 25546 1 1053 . 1 1 81 81 ARG N N 15 117.292 0.3 . 1 . . . A 103 ARG N . 25546 1 1054 . 1 1 82 82 LYS H H 1 7.176 0.02 . 1 . . . A 104 LYS H . 25546 1 1055 . 1 1 82 82 LYS HA H 1 4.23 0.02 . 1 . . . A 104 LYS HA . 25546 1 1056 . 1 1 82 82 LYS HB2 H 1 1.71 0.02 . 1 . . . A 104 LYS HB2 . 25546 1 1057 . 1 1 82 82 LYS HB3 H 1 1.71 0.02 . 1 . . . A 104 LYS HB3 . 25546 1 1058 . 1 1 82 82 LYS HG2 H 1 1.525 0.02 . 2 . . . A 104 LYS HG2 . 25546 1 1059 . 1 1 82 82 LYS HG3 H 1 1.388 0.02 . 2 . . . A 104 LYS HG3 . 25546 1 1060 . 1 1 82 82 LYS HD2 H 1 1.734 0.02 . 1 . . . A 104 LYS HD2 . 25546 1 1061 . 1 1 82 82 LYS HD3 H 1 1.734 0.02 . 1 . . . A 104 LYS HD3 . 25546 1 1062 . 1 1 82 82 LYS HE2 H 1 2.883 0.02 . 2 . . . A 104 LYS HE2 . 25546 1 1063 . 1 1 82 82 LYS HE3 H 1 2.779 0.02 . 2 . . . A 104 LYS HE3 . 25546 1 1064 . 1 1 82 82 LYS C C 13 177.556 0.3 . 1 . . . A 104 LYS C . 25546 1 1065 . 1 1 82 82 LYS CA C 13 57.648 0.3 . 1 . . . A 104 LYS CA . 25546 1 1066 . 1 1 82 82 LYS CB C 13 34.16 0.3 . 1 . . . A 104 LYS CB . 25546 1 1067 . 1 1 82 82 LYS CG C 13 25.462 0.3 . 1 . . . A 104 LYS CG . 25546 1 1068 . 1 1 82 82 LYS CD C 13 29.814 0.3 . 1 . . . A 104 LYS CD . 25546 1 1069 . 1 1 82 82 LYS CE C 13 42.455 0.3 . 1 . . . A 104 LYS CE . 25546 1 1070 . 1 1 82 82 LYS N N 15 114.385 0.3 . 1 . . . A 104 LYS N . 25546 1 1071 . 1 1 83 83 ASN H H 1 7.669 0.02 . 1 . . . A 105 ASN H . 25546 1 1072 . 1 1 83 83 ASN HA H 1 4.748 0.02 . 1 . . . A 105 ASN HA . 25546 1 1073 . 1 1 83 83 ASN HB2 H 1 2.736 0.02 . 2 . . . A 105 ASN HB2 . 25546 1 1074 . 1 1 83 83 ASN HB3 H 1 2.392 0.02 . 2 . . . A 105 ASN HB3 . 25546 1 1075 . 1 1 83 83 ASN HD21 H 1 7.54 0.02 . 1 . . . A 105 ASN HD21 . 25546 1 1076 . 1 1 83 83 ASN HD22 H 1 6.887 0.02 . 1 . . . A 105 ASN HD22 . 25546 1 1077 . 1 1 83 83 ASN C C 13 172.822 0.3 . 1 . . . A 105 ASN C . 25546 1 1078 . 1 1 83 83 ASN CA C 13 54.721 0.3 . 1 . . . A 105 ASN CA . 25546 1 1079 . 1 1 83 83 ASN CB C 13 42.36 0.3 . 1 . . . A 105 ASN CB . 25546 1 1080 . 1 1 83 83 ASN N N 15 114.31 0.3 . 1 . . . A 105 ASN N . 25546 1 1081 . 1 1 83 83 ASN ND2 N 15 112.264 0.3 . 1 . . . A 105 ASN ND2 . 25546 1 1082 . 1 1 84 84 LEU H H 1 7.464 0.02 . 1 . . . A 106 LEU H . 25546 1 1083 . 1 1 84 84 LEU HA H 1 4.74 0.02 . 1 . . . A 106 LEU HA . 25546 1 1084 . 1 1 84 84 LEU HB2 H 1 1.894 0.02 . 2 . . . A 106 LEU HB2 . 25546 1 1085 . 1 1 84 84 LEU HB3 H 1 0.983 0.02 . 2 . . . A 106 LEU HB3 . 25546 1 1086 . 1 1 84 84 LEU HG H 1 1.857 0.02 . 1 . . . A 106 LEU HG . 25546 1 1087 . 1 1 84 84 LEU HD11 H 1 0.797 0.02 . 2 . . . A 106 LEU HD11 . 25546 1 1088 . 1 1 84 84 LEU HD12 H 1 0.797 0.02 . 2 . . . A 106 LEU HD12 . 25546 1 1089 . 1 1 84 84 LEU HD13 H 1 0.797 0.02 . 2 . . . A 106 LEU HD13 . 25546 1 1090 . 1 1 84 84 LEU HD21 H 1 0.678 0.02 . 2 . . . A 106 LEU HD21 . 25546 1 1091 . 1 1 84 84 LEU HD22 H 1 0.678 0.02 . 2 . . . A 106 LEU HD22 . 25546 1 1092 . 1 1 84 84 LEU HD23 H 1 0.678 0.02 . 2 . . . A 106 LEU HD23 . 25546 1 1093 . 1 1 84 84 LEU C C 13 175.658 0.3 . 1 . . . A 106 LEU C . 25546 1 1094 . 1 1 84 84 LEU CA C 13 54.27 0.3 . 1 . . . A 106 LEU CA . 25546 1 1095 . 1 1 84 84 LEU CB C 13 43.39 0.3 . 1 . . . A 106 LEU CB . 25546 1 1096 . 1 1 84 84 LEU CG C 13 25.657 0.3 . 1 . . . A 106 LEU CG . 25546 1 1097 . 1 1 84 84 LEU CD1 C 13 26.426 0.3 . 1 . . . A 106 LEU CD1 . 25546 1 1098 . 1 1 84 84 LEU CD2 C 13 23.454 0.3 . 1 . . . A 106 LEU CD2 . 25546 1 1099 . 1 1 84 84 LEU N N 15 118.69 0.3 . 1 . . . A 106 LEU N . 25546 1 1100 . 1 1 85 85 VAL H H 1 8.201 0.02 . 1 . . . A 107 VAL H . 25546 1 1101 . 1 1 85 85 VAL HA H 1 4.195 0.02 . 1 . . . A 107 VAL HA . 25546 1 1102 . 1 1 85 85 VAL HB H 1 2.117 0.02 . 1 . . . A 107 VAL HB . 25546 1 1103 . 1 1 85 85 VAL HG11 H 1 0.899 0.02 . 2 . . . A 107 VAL HG11 . 25546 1 1104 . 1 1 85 85 VAL HG12 H 1 0.899 0.02 . 2 . . . A 107 VAL HG12 . 25546 1 1105 . 1 1 85 85 VAL HG13 H 1 0.899 0.02 . 2 . . . A 107 VAL HG13 . 25546 1 1106 . 1 1 85 85 VAL HG21 H 1 0.869 0.02 . 2 . . . A 107 VAL HG21 . 25546 1 1107 . 1 1 85 85 VAL HG22 H 1 0.869 0.02 . 2 . . . A 107 VAL HG22 . 25546 1 1108 . 1 1 85 85 VAL HG23 H 1 0.869 0.02 . 2 . . . A 107 VAL HG23 . 25546 1 1109 . 1 1 85 85 VAL C C 13 176.054 0.3 . 1 . . . A 107 VAL C . 25546 1 1110 . 1 1 85 85 VAL CA C 13 62.107 0.3 . 1 . . . A 107 VAL CA . 25546 1 1111 . 1 1 85 85 VAL CB C 13 33.327 0.3 . 1 . . . A 107 VAL CB . 25546 1 1112 . 1 1 85 85 VAL CG1 C 13 21.096 0.3 . 1 . . . A 107 VAL CG1 . 25546 1 1113 . 1 1 85 85 VAL CG2 C 13 21.247 0.3 . 1 . . . A 107 VAL CG2 . 25546 1 1114 . 1 1 85 85 VAL N N 15 122.918 0.3 . 1 . . . A 107 VAL N . 25546 1 1115 . 1 1 86 86 THR H H 1 8.532 0.02 . 1 . . . A 108 THR H . 25546 1 1116 . 1 1 86 86 THR HA H 1 4.333 0.02 . 1 . . . A 108 THR HA . 25546 1 1117 . 1 1 86 86 THR HB H 1 4.114 0.02 . 1 . . . A 108 THR HB . 25546 1 1118 . 1 1 86 86 THR HG21 H 1 1.159 0.02 . 1 . . . A 108 THR HG21 . 25546 1 1119 . 1 1 86 86 THR HG22 H 1 1.159 0.02 . 1 . . . A 108 THR HG22 . 25546 1 1120 . 1 1 86 86 THR HG23 H 1 1.159 0.02 . 1 . . . A 108 THR HG23 . 25546 1 1121 . 1 1 86 86 THR C C 13 174.216 0.3 . 1 . . . A 108 THR C . 25546 1 1122 . 1 1 86 86 THR CA C 13 62.534 0.3 . 1 . . . A 108 THR CA . 25546 1 1123 . 1 1 86 86 THR CB C 13 69.689 0.3 . 1 . . . A 108 THR CB . 25546 1 1124 . 1 1 86 86 THR CG2 C 13 21.925 0.3 . 1 . . . A 108 THR CG2 . 25546 1 1125 . 1 1 86 86 THR N N 15 121.137 0.3 . 1 . . . A 108 THR N . 25546 1 1126 . 1 1 87 87 LEU H H 1 8.322 0.02 . 1 . . . A 109 LEU H . 25546 1 1127 . 1 1 87 87 LEU HA H 1 4.356 0.02 . 1 . . . A 109 LEU HA . 25546 1 1128 . 1 1 87 87 LEU HB2 H 1 1.549 0.02 . 1 . . . A 109 LEU HB2 . 25546 1 1129 . 1 1 87 87 LEU HB3 H 1 1.549 0.02 . 1 . . . A 109 LEU HB3 . 25546 1 1130 . 1 1 87 87 LEU HG H 1 1.567 0.02 . 1 . . . A 109 LEU HG . 25546 1 1131 . 1 1 87 87 LEU HD11 H 1 0.809 0.02 . 2 . . . A 109 LEU HD11 . 25546 1 1132 . 1 1 87 87 LEU HD12 H 1 0.809 0.02 . 2 . . . A 109 LEU HD12 . 25546 1 1133 . 1 1 87 87 LEU HD13 H 1 0.809 0.02 . 2 . . . A 109 LEU HD13 . 25546 1 1134 . 1 1 87 87 LEU HD21 H 1 0.78 0.02 . 2 . . . A 109 LEU HD21 . 25546 1 1135 . 1 1 87 87 LEU HD22 H 1 0.78 0.02 . 2 . . . A 109 LEU HD22 . 25546 1 1136 . 1 1 87 87 LEU HD23 H 1 0.78 0.02 . 2 . . . A 109 LEU HD23 . 25546 1 1137 . 1 1 87 87 LEU C C 13 176.523 0.3 . 1 . . . A 109 LEU C . 25546 1 1138 . 1 1 87 87 LEU CA C 13 54.909 0.3 . 1 . . . A 109 LEU CA . 25546 1 1139 . 1 1 87 87 LEU CB C 13 42.289 0.3 . 1 . . . A 109 LEU CB . 25546 1 1140 . 1 1 87 87 LEU CG C 13 27.122 0.3 . 1 . . . A 109 LEU CG . 25546 1 1141 . 1 1 87 87 LEU CD1 C 13 25.39 0.3 . 1 . . . A 109 LEU CD1 . 25546 1 1142 . 1 1 87 87 LEU CD2 C 13 23.716 0.3 . 1 . . . A 109 LEU CD2 . 25546 1 1143 . 1 1 87 87 LEU N N 15 125.668 0.3 . 1 . . . A 109 LEU N . 25546 1 1144 . 1 1 88 88 ALA H H 1 8.265 0.02 . 1 . . . A 110 ALA H . 25546 1 1145 . 1 1 88 88 ALA HA H 1 4.365 0.02 . 1 . . . A 110 ALA HA . 25546 1 1146 . 1 1 88 88 ALA HB1 H 1 1.333 0.02 . 1 . . . A 110 ALA HB1 . 25546 1 1147 . 1 1 88 88 ALA HB2 H 1 1.333 0.02 . 1 . . . A 110 ALA HB2 . 25546 1 1148 . 1 1 88 88 ALA HB3 H 1 1.333 0.02 . 1 . . . A 110 ALA HB3 . 25546 1 1149 . 1 1 88 88 ALA C C 13 176.847 0.3 . 1 . . . A 110 ALA C . 25546 1 1150 . 1 1 88 88 ALA CA C 13 52.445 0.3 . 1 . . . A 110 ALA CA . 25546 1 1151 . 1 1 88 88 ALA CB C 13 19.617 0.3 . 1 . . . A 110 ALA CB . 25546 1 1152 . 1 1 88 88 ALA N N 15 125.196 0.3 . 1 . . . A 110 ALA N . 25546 1 1153 . 1 1 89 89 THR H H 1 7.674 0.02 . 1 . . . A 111 THR H . 25546 1 1154 . 1 1 89 89 THR HA H 1 4.06 0.02 . 1 . . . A 111 THR HA . 25546 1 1155 . 1 1 89 89 THR HB H 1 4.168 0.02 . 1 . . . A 111 THR HB . 25546 1 1156 . 1 1 89 89 THR HG21 H 1 1.081 0.02 . 1 . . . A 111 THR HG21 . 25546 1 1157 . 1 1 89 89 THR HG22 H 1 1.081 0.02 . 1 . . . A 111 THR HG22 . 25546 1 1158 . 1 1 89 89 THR HG23 H 1 1.081 0.02 . 1 . . . A 111 THR HG23 . 25546 1 1159 . 1 1 89 89 THR CA C 13 63.062 0.3 . 1 . . . A 111 THR CA . 25546 1 1160 . 1 1 89 89 THR CB C 13 70.901 0.3 . 1 . . . A 111 THR CB . 25546 1 1161 . 1 1 89 89 THR CG2 C 13 22.137 0.3 . 1 . . . A 111 THR CG2 . 25546 1 1162 . 1 1 89 89 THR N N 15 118.353 0.3 . 1 . . . A 111 THR N . 25546 1 1163 . 2 2 1 1 CM5 H1 H 1 7.623 0.02 . 1 . . . . 200 CM5 H1 . 25546 1 1164 . 2 2 1 1 CM5 H7 H 1 5.618 0.02 . 1 . . . . 200 CM5 H7 . 25546 1 1165 . 2 2 1 1 CM5 H8 H 1 5.529 0.02 . 1 . . . . 200 CM5 H8 . 25546 1 1166 . 2 2 1 1 CM5 H9 H 1 4.610 0.02 . 1 . . . . 200 CM5 H9 . 25546 1 1167 . 2 2 1 1 CM5 HD1 H 1 6.933 0.02 . 1 . . . . 200 CM5 HD1 . 25546 1 1168 . 2 2 1 1 CM5 HD3 H 1 7.166 0.02 . 1 . . . . 200 CM5 HD3 . 25546 1 1169 . 2 2 1 1 CM5 HD4 H 1 7.199 0.02 . 1 . . . . 200 CM5 HD4 . 25546 1 1170 . 2 2 1 1 CM5 HD5 H 1 7.526 0.02 . 1 . . . . 200 CM5 HD5 . 25546 1 1171 . 2 2 1 1 CM5 HE1 H 1 6.979 0.02 . 1 . . . . 200 CM5 HE1 . 25546 1 1172 . 2 2 1 1 CM5 HE5 H 1 6.573 0.02 . 1 . . . . 200 CM5 HE5 . 25546 1 1173 . 2 2 1 1 CM5 HE6 H 1 6.543 0.02 . 1 . . . . 200 CM5 HE6 . 25546 1 1174 . 2 2 1 1 CM5 HH2 H 1 2.859 0.02 . 1 . . . . 200 CM5 HH2 . 25546 1 1175 . 2 2 1 1 CM5 HH3 H 1 3.070 0.02 . 1 . . . . 200 CM5 HH3 . 25546 1 1176 . 2 2 1 1 CM5 HH4 H 1 3.572 0.02 . 1 . . . . 200 CM5 HH4 . 25546 1 1177 . 2 2 1 1 CM5 HHM H 1 1.189 0.02 . 1 . . . . 200 CM5 HHM . 25546 1 1178 . 2 2 1 1 CM5 HM1 H 1 3.717 0.02 . 1 . . . . 200 CM5 HM1 . 25546 1 1179 . 2 2 1 1 CM5 HZ2 H 1 7.208 0.02 . 1 . . . . 200 CM5 HZ2 . 25546 1 stop_ save_