data_25660 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25660 _Entry.Title ; NMR structure of the Y48pCMF variant of human cytochrome c in its reduced state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-06-15 _Entry.Accession_date 2015-06-15 _Entry.Last_release_date 2015-06-16 _Entry.Original_release_date 2015-06-16 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Blas Moreno-Beltran . . . . 25660 2 Rebecca 'Del Conte' . . . . 25660 3 Antonio Diaz-Quintana . . . . 25660 4 Miguel 'De la Rosa' . A. . . 25660 5 Paola Turano . . . . 25660 6 Irene Diaz-Moreno . . . . 25660 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' . 25660 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Apoptosis . 25660 'Cytochrome c' . 25660 'Electron transfer' . 25660 Hemeprotein . 25660 Mitochondria . 25660 Phosphorylation . 25660 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25660 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 423 25660 '15N chemical shifts' 95 25660 '1H chemical shifts' 745 25660 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 . . 2016-12-08 . original BMRB . 25660 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18828 'NMR assignment of Arabidopsis thaliana reduced cytochrome c.' 25660 BMRB 26578 'NMR assignment of Homo sapiens oxidized cytochrome c.' 25660 PDB 2N3Y 'BMRB Entry Tracking System' 25660 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25660 _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 ; NMR structure of the Y48pCMF variant of human cytochrome c in its reduced state ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. 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 Irene Diaz-Moreno . . . . 25660 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25660 _Assembly.ID 1 _Assembly.Name 'Y48pCMF variant of human cytochrome c in its reduced state' _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 $entity A . yes native no no . . . 25660 1 2 'PROTOPORPHYRIN IX CONTAINING FE' 2 $entity_HEM B . yes native no no . . . 25660 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25660 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GDVEKGKKIFIMKCSQCHTV EKGGKHKTGPNLHGLFGRKT GQAPGYSXTAANKNKGIIWG EDTLMEYLENPKKYIPGTKM IFVGIKKKEERADLIAYLKK ATNE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment Y48pCMFCc _Entity.Mutation 'The mutation has been introduced at position Tyr48, replacing the Tyr residue by the non-canonical pCMF.' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12504.514 _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 1 GLY . 25660 1 2 2 ASP . 25660 1 3 3 VAL . 25660 1 4 4 GLU . 25660 1 5 5 LYS . 25660 1 6 6 GLY . 25660 1 7 7 LYS . 25660 1 8 8 LYS . 25660 1 9 9 ILE . 25660 1 10 10 PHE . 25660 1 11 11 ILE . 25660 1 12 12 MET . 25660 1 13 13 LYS . 25660 1 14 14 CYS . 25660 1 15 15 SER . 25660 1 16 16 GLN . 25660 1 17 17 CYS . 25660 1 18 18 HIS . 25660 1 19 19 THR . 25660 1 20 20 VAL . 25660 1 21 21 GLU . 25660 1 22 22 LYS . 25660 1 23 23 GLY . 25660 1 24 24 GLY . 25660 1 25 25 LYS . 25660 1 26 26 HIS . 25660 1 27 27 LYS . 25660 1 28 28 THR . 25660 1 29 29 GLY . 25660 1 30 30 PRO . 25660 1 31 31 ASN . 25660 1 32 32 LEU . 25660 1 33 33 HIS . 25660 1 34 34 GLY . 25660 1 35 35 LEU . 25660 1 36 36 PHE . 25660 1 37 37 GLY . 25660 1 38 38 ARG . 25660 1 39 39 LYS . 25660 1 40 40 THR . 25660 1 41 41 GLY . 25660 1 42 42 GLN . 25660 1 43 43 ALA . 25660 1 44 44 PRO . 25660 1 45 45 GLY . 25660 1 46 46 TYR . 25660 1 47 47 SER . 25660 1 48 48 CMF . 25660 1 49 49 THR . 25660 1 50 50 ALA . 25660 1 51 51 ALA . 25660 1 52 52 ASN . 25660 1 53 53 LYS . 25660 1 54 54 ASN . 25660 1 55 55 LYS . 25660 1 56 56 GLY . 25660 1 57 57 ILE . 25660 1 58 58 ILE . 25660 1 59 59 TRP . 25660 1 60 60 GLY . 25660 1 61 61 GLU . 25660 1 62 62 ASP . 25660 1 63 63 THR . 25660 1 64 64 LEU . 25660 1 65 65 MET . 25660 1 66 66 GLU . 25660 1 67 67 TYR . 25660 1 68 68 LEU . 25660 1 69 69 GLU . 25660 1 70 70 ASN . 25660 1 71 71 PRO . 25660 1 72 72 LYS . 25660 1 73 73 LYS . 25660 1 74 74 TYR . 25660 1 75 75 ILE . 25660 1 76 76 PRO . 25660 1 77 77 GLY . 25660 1 78 78 THR . 25660 1 79 79 LYS . 25660 1 80 80 MET . 25660 1 81 81 ILE . 25660 1 82 82 PHE . 25660 1 83 83 VAL . 25660 1 84 84 GLY . 25660 1 85 85 ILE . 25660 1 86 86 LYS . 25660 1 87 87 LYS . 25660 1 88 88 LYS . 25660 1 89 89 GLU . 25660 1 90 90 GLU . 25660 1 91 91 ARG . 25660 1 92 92 ALA . 25660 1 93 93 ASP . 25660 1 94 94 LEU . 25660 1 95 95 ILE . 25660 1 96 96 ALA . 25660 1 97 97 TYR . 25660 1 98 98 LEU . 25660 1 99 99 LYS . 25660 1 100 100 LYS . 25660 1 101 101 ALA . 25660 1 102 102 THR . 25660 1 103 103 ASN . 25660 1 104 104 GLU . 25660 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 . GLY 1 1 25660 1 . ASP 2 2 25660 1 . VAL 3 3 25660 1 . GLU 4 4 25660 1 . LYS 5 5 25660 1 . GLY 6 6 25660 1 . LYS 7 7 25660 1 . LYS 8 8 25660 1 . ILE 9 9 25660 1 . PHE 10 10 25660 1 . ILE 11 11 25660 1 . MET 12 12 25660 1 . LYS 13 13 25660 1 . CYS 14 14 25660 1 . SER 15 15 25660 1 . GLN 16 16 25660 1 . CYS 17 17 25660 1 . HIS 18 18 25660 1 . THR 19 19 25660 1 . VAL 20 20 25660 1 . GLU 21 21 25660 1 . LYS 22 22 25660 1 . GLY 23 23 25660 1 . GLY 24 24 25660 1 . LYS 25 25 25660 1 . HIS 26 26 25660 1 . LYS 27 27 25660 1 . THR 28 28 25660 1 . GLY 29 29 25660 1 . PRO 30 30 25660 1 . ASN 31 31 25660 1 . LEU 32 32 25660 1 . HIS 33 33 25660 1 . GLY 34 34 25660 1 . LEU 35 35 25660 1 . PHE 36 36 25660 1 . GLY 37 37 25660 1 . ARG 38 38 25660 1 . LYS 39 39 25660 1 . THR 40 40 25660 1 . GLY 41 41 25660 1 . GLN 42 42 25660 1 . ALA 43 43 25660 1 . PRO 44 44 25660 1 . GLY 45 45 25660 1 . TYR 46 46 25660 1 . SER 47 47 25660 1 . CMF 48 48 25660 1 . THR 49 49 25660 1 . ALA 50 50 25660 1 . ALA 51 51 25660 1 . ASN 52 52 25660 1 . LYS 53 53 25660 1 . ASN 54 54 25660 1 . LYS 55 55 25660 1 . GLY 56 56 25660 1 . ILE 57 57 25660 1 . ILE 58 58 25660 1 . TRP 59 59 25660 1 . GLY 60 60 25660 1 . GLU 61 61 25660 1 . ASP 62 62 25660 1 . THR 63 63 25660 1 . LEU 64 64 25660 1 . MET 65 65 25660 1 . GLU 66 66 25660 1 . TYR 67 67 25660 1 . LEU 68 68 25660 1 . GLU 69 69 25660 1 . ASN 70 70 25660 1 . PRO 71 71 25660 1 . LYS 72 72 25660 1 . LYS 73 73 25660 1 . TYR 74 74 25660 1 . ILE 75 75 25660 1 . PRO 76 76 25660 1 . GLY 77 77 25660 1 . THR 78 78 25660 1 . LYS 79 79 25660 1 . MET 80 80 25660 1 . ILE 81 81 25660 1 . PHE 82 82 25660 1 . VAL 83 83 25660 1 . GLY 84 84 25660 1 . ILE 85 85 25660 1 . LYS 86 86 25660 1 . LYS 87 87 25660 1 . LYS 88 88 25660 1 . GLU 89 89 25660 1 . GLU 90 90 25660 1 . ARG 91 91 25660 1 . ALA 92 92 25660 1 . ASP 93 93 25660 1 . LEU 94 94 25660 1 . ILE 95 95 25660 1 . ALA 96 96 25660 1 . TYR 97 97 25660 1 . LEU 98 98 25660 1 . LYS 99 99 25660 1 . LYS 100 100 25660 1 . ALA 101 101 25660 1 . THR 102 102 25660 1 . ASN 103 103 25660 1 . GLU 104 104 25660 1 stop_ save_ save_entity_HEM _Entity.Sf_category entity _Entity.Sf_framecode entity_HEM _Entity.Entry_ID 25660 _Entity.ID 2 _Entity.BMRB_code HEM _Entity.Name 'PROTOPORPHYRIN IX CONTAINING FE' _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 HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 616.487 _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 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 25660 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 25660 2 HEM 'Three letter code' 25660 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 HEM $chem_comp_HEM 25660 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 25660 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25660 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 25660 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pCcY48AMBER . . . 25660 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 25660 _Chem_comp.ID HEM _Chem_comp.Provenance PDB _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEM _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _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 MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all 75 _Chem_comp.Number_atoms_nh 43 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- ; _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 HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _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 . _Chem_comp.Model_coordinates_db_code 3IA3 _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 Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 25660 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.352 25660 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.352 25660 HEM Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.0 25660 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 25660 HEM ; InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- ; InChI InChI 1.02 25660 HEM O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 25660 HEM 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 "3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid" 'SYSTEMATIC NAME' ACDLabs 11.02 25660 HEM '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 25660 HEM 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 CHA CHA CHA CHA . C . . N 0 . . . 1 yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 25660 HEM CHB CHB CHB CHB . C . . N 0 . . . 1 yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 25660 HEM CHC CHC CHC CHC . C . . N 0 . . . 1 yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 25660 HEM CHD CHD CHD CHD . C . . N 0 . . . 1 yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 25660 HEM C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 25660 HEM C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 25660 HEM C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 25660 HEM C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 25660 HEM CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 25660 HEM CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 25660 HEM CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 25660 HEM CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 25660 HEM O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 25660 HEM O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 25660 HEM C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 25660 HEM C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 25660 HEM C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 25660 HEM C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 25660 HEM CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 25660 HEM CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 25660 HEM CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 25660 HEM C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 25660 HEM C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 25660 HEM C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 25660 HEM C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 25660 HEM CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 25660 HEM CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 25660 HEM CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 25660 HEM C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 25660 HEM C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 25660 HEM C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 25660 HEM C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 25660 HEM CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 25660 HEM CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 25660 HEM CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 25660 HEM CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 25660 HEM O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 25660 HEM O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 25660 HEM NA NA NA NA . N . . N 0 . . . 1 yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 25660 HEM NB NB NB NB . N . . N 0 . . . 1 yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 25660 HEM NC NC NC NC . N . . N 0 . . . 1 yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 25660 HEM ND ND ND ND . N . . N 0 . . . 1 yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 25660 HEM FE FE FE FE . FE . . S 0 . . . 0 no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 25660 HEM HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 25660 HEM HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 25660 HEM HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 25660 HEM HMA HMA HMA HMA . H . . N 0 . . . 1 no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 25660 HEM HMAA HMAA HMAA HMAA . H . . N 0 . . . 0 no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 25660 HEM HMAB HMAB HMAB HMAB . H . . N 0 . . . 0 no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 25660 HEM HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 25660 HEM HAAA HAAA HAAA HAAA . H . . N 0 . . . 0 no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 25660 HEM HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 25660 HEM HBAA HBAA HBAA HBAA . H . . N 0 . . . 0 no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 25660 HEM HMB HMB HMB HMB . H . . N 0 . . . 1 no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 25660 HEM HMBA HMBA HMBA HMBA . H . . N 0 . . . 0 no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 25660 HEM HMBB HMBB HMBB HMBB . H . . N 0 . . . 0 no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 25660 HEM HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 25660 HEM HBB HBB HBB HBB . H . . N 0 . . . 1 no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 25660 HEM HBBA HBBA HBBA HBBA . H . . N 0 . . . 0 no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 25660 HEM HMC HMC HMC HMC . H . . N 0 . . . 1 no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 25660 HEM HMCA HMCA HMCA HMCA . H . . N 0 . . . 0 no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 25660 HEM HMCB HMCB HMCB HMCB . H . . N 0 . . . 0 no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 25660 HEM HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 25660 HEM HBC HBC HBC HBC . H . . N 0 . . . 1 no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 25660 HEM HBCA HBCA HBCA HBCA . H . . N 0 . . . 0 no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 25660 HEM HMD HMD HMD HMD . H . . N 0 . . . 1 no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 25660 HEM HMDA HMDA HMDA HMDA . H . . N 0 . . . 0 no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 25660 HEM HMDB HMDB HMDB HMDB . H . . N 0 . . . 0 no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 25660 HEM HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 25660 HEM HADA HADA HADA HADA . H . . N 0 . . . 0 no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 25660 HEM HBD HBD HBD HBD . H . . N 0 . . . 1 no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 25660 HEM HBDA HBDA HBDA HBDA . H . . N 0 . . . 0 no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 25660 HEM H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 25660 HEM H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 25660 HEM HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 25660 HEM 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 CHA C1A yes N 1 . 25660 HEM 2 . DOUB CHA C4D yes N 2 . 25660 HEM 3 . SING CHA HHA no N 3 . 25660 HEM 4 . SING CHB C4A yes N 4 . 25660 HEM 5 . DOUB CHB C1B yes N 5 . 25660 HEM 6 . SING CHB HHB no N 6 . 25660 HEM 7 . SING CHC C4B yes N 7 . 25660 HEM 8 . DOUB CHC C1C yes N 8 . 25660 HEM 9 . SING CHC HHC no N 9 . 25660 HEM 10 . DOUB CHD C4C yes N 10 . 25660 HEM 11 . SING CHD C1D yes N 11 . 25660 HEM 12 . SING CHD HHD no N 12 . 25660 HEM 13 . DOUB C1A C2A yes N 13 . 25660 HEM 14 . SING C1A NA yes N 14 . 25660 HEM 15 . SING C2A C3A yes N 15 . 25660 HEM 16 . SING C2A CAA no N 16 . 25660 HEM 17 . DOUB C3A C4A yes N 17 . 25660 HEM 18 . SING C3A CMA no N 18 . 25660 HEM 19 . SING C4A NA yes N 19 . 25660 HEM 20 . SING CMA HMA no N 20 . 25660 HEM 21 . SING CMA HMAA no N 21 . 25660 HEM 22 . SING CMA HMAB no N 22 . 25660 HEM 23 . SING CAA CBA no N 23 . 25660 HEM 24 . SING CAA HAA no N 24 . 25660 HEM 25 . SING CAA HAAA no N 25 . 25660 HEM 26 . SING CBA CGA no N 26 . 25660 HEM 27 . SING CBA HBA no N 27 . 25660 HEM 28 . SING CBA HBAA no N 28 . 25660 HEM 29 . DOUB CGA O1A no N 29 . 25660 HEM 30 . SING CGA O2A no N 30 . 25660 HEM 31 . SING C1B C2B no N 31 . 25660 HEM 32 . SING C1B NB yes N 32 . 25660 HEM 33 . DOUB C2B C3B yes N 33 . 25660 HEM 34 . SING C2B CMB yes N 34 . 25660 HEM 35 . SING C3B C4B no N 35 . 25660 HEM 36 . SING C3B CAB yes N 36 . 25660 HEM 37 . DOUB C4B NB no N 37 . 25660 HEM 38 . SING CMB HMB yes N 38 . 25660 HEM 39 . SING CMB HMBA no N 39 . 25660 HEM 40 . SING CMB HMBB no N 40 . 25660 HEM 41 . DOUB CAB CBB no N 41 . 25660 HEM 42 . SING CAB HAB no N 42 . 25660 HEM 43 . SING CBB HBB no N 43 . 25660 HEM 44 . SING CBB HBBA no N 44 . 25660 HEM 45 . SING C1C C2C no N 45 . 25660 HEM 46 . SING C1C NC yes N 46 . 25660 HEM 47 . DOUB C2C C3C yes N 47 . 25660 HEM 48 . SING C2C CMC yes N 48 . 25660 HEM 49 . SING C3C C4C no N 49 . 25660 HEM 50 . SING C3C CAC yes N 50 . 25660 HEM 51 . SING C4C NC no N 51 . 25660 HEM 52 . SING CMC HMC yes N 52 . 25660 HEM 53 . SING CMC HMCA no N 53 . 25660 HEM 54 . SING CMC HMCB no N 54 . 25660 HEM 55 . DOUB CAC CBC no N 55 . 25660 HEM 56 . SING CAC HAC no N 56 . 25660 HEM 57 . SING CBC HBC no N 57 . 25660 HEM 58 . SING CBC HBCA no N 58 . 25660 HEM 59 . SING C1D C2D no N 59 . 25660 HEM 60 . DOUB C1D ND yes N 60 . 25660 HEM 61 . DOUB C2D C3D yes N 61 . 25660 HEM 62 . SING C2D CMD yes N 62 . 25660 HEM 63 . SING C3D C4D no N 63 . 25660 HEM 64 . SING C3D CAD yes N 64 . 25660 HEM 65 . SING C4D ND no N 65 . 25660 HEM 66 . SING CMD HMD yes N 66 . 25660 HEM 67 . SING CMD HMDA no N 67 . 25660 HEM 68 . SING CMD HMDB no N 68 . 25660 HEM 69 . SING CAD CBD no N 69 . 25660 HEM 70 . SING CAD HAD no N 70 . 25660 HEM 71 . SING CAD HADA no N 71 . 25660 HEM 72 . SING CBD CGD no N 72 . 25660 HEM 73 . SING CBD HBD no N 73 . 25660 HEM 74 . SING CBD HBDA no N 74 . 25660 HEM 75 . DOUB CGD O1D no N 75 . 25660 HEM 76 . SING CGD O2D no N 76 . 25660 HEM 77 . SING O2A H2A no N 77 . 25660 HEM 78 . SING O2D H2D no N 78 . 25660 HEM 79 . SING FE NA no N 79 . 25660 HEM 80 . SING FE NB no N 80 . 25660 HEM 81 . SING FE NC no N 81 . 25660 HEM 82 . SING FE ND no N 82 . 25660 HEM stop_ save_ save_chem_comp_CMF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CMF _Chem_comp.Entry_ID 25660 _Chem_comp.ID CMF _Chem_comp.Provenance PDB _Chem_comp.Name '3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CMF _Chem_comp.PDB_code CMF _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 CMF _Chem_comp.Number_atoms_all 63 _Chem_comp.Number_atoms_nh 33 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C27H30N2O4/c30-24(28-13-15-33-16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32) ; _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C27 H30 N2 O4' _Chem_comp.Formula_weight 446.538 _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 2BRK _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C27H30N2O4/c30-24(28-13-15-33-16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32) ; InChI InChI 1.03 25660 CMF O=C(N1CCOCC1)Cn4c2cc(C(=O)O)ccc2c(c4c3ccccc3)C5CCCCC5 SMILES ACDLabs 10.04 25660 CMF OC(=O)c1ccc2c(c1)n(CC(=O)N3CCOCC3)c(c4ccccc4)c2C5CCCCC5 SMILES CACTVS 3.341 25660 CMF OC(=O)c1ccc2c(c1)n(CC(=O)N3CCOCC3)c(c4ccccc4)c2C5CCCCC5 SMILES_CANONICAL CACTVS 3.341 25660 CMF ZKEZEXYKYHYIMQ-UHFFFAOYSA-N InChIKey InChI 1.03 25660 CMF c1ccc(cc1)c2c(c3ccc(cc3n2CC(=O)N4CCOCC4)C(=O)O)C5CCCCC5 SMILES 'OpenEye OEToolkits' 1.5.0 25660 CMF c1ccc(cc1)c2c(c3ccc(cc3n2CC(=O)N4CCOCC4)C(=O)O)C5CCCCC5 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25660 CMF 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 '3-cyclohexyl-1-(2-morpholin-4-yl-2-oxo-ethyl)-2-phenyl-indole-6-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25660 CMF '3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenyl-1H-indole-6-carboxylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 25660 CMF 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 C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . 25.330 . 8.857 . 4.903 . 0.750 -1.557 -4.581 1 . 25660 CMF C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . 25.585 . 7.698 . 3.905 . -0.202 -1.412 -5.773 2 . 25660 CMF O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 25.724 . 8.005 . 2.455 . 0.116 -0.225 -6.498 3 . 25660 CMF C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . 25.693 . 9.408 . 1.996 . -0.226 0.890 -5.679 4 . 25660 CMF C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . 25.153 . 10.430 . 3.012 . 0.718 0.958 -4.479 5 . 25660 CMF N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 25.783 . 10.118 . 4.309 . 0.661 -0.331 -3.770 6 . 25660 CMF C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . 26.746 . 10.900 . 4.839 . 0.526 -0.387 -2.430 7 . 25660 CMF O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 27.087 . 11.929 . 4.249 . 0.476 -1.462 -1.870 8 . 25660 CMF C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 27.423 . 10.536 . 6.176 . 0.438 0.885 -1.627 9 . 25660 CMF N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 28.554 . 11.429 . 6.507 . 0.297 0.557 -0.206 10 . 25660 CMF C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . 29.778 . 11.319 . 5.999 . 1.335 0.384 0.684 11 . 25660 CMF C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 30.354 . 10.425 . 5.086 . 2.714 0.458 0.559 12 . 25660 CMF C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 31.697 . 10.581 . 4.761 . 3.522 0.222 1.670 13 . 25660 CMF C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 32.397 . 9.634 . 3.794 . 4.988 0.295 1.540 14 . 25660 CMF O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 31.772 . 8.727 . 3.269 . 5.491 0.554 0.465 15 . 25660 CMF O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 33.603 . 9.748 . 3.574 . 5.772 0.073 2.614 16 . 25660 CMF C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 32.453 . 11.592 . 5.346 . 2.944 -0.077 2.914 17 . 25660 CMF C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 31.882 . 12.472 . 6.251 . 1.592 -0.146 3.047 18 . 25660 CMF C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 30.544 . 12.344 . 6.572 . 0.765 0.082 1.937 19 . 25660 CMF C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 29.716 . 13.050 . 7.427 . -0.639 0.082 1.759 20 . 25660 CMF C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 30.119 . 14.267 . 8.302 . -1.669 -0.190 2.824 21 . 25660 CMF C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . 30.869 . 15.331 . 7.510 . -1.457 -1.594 3.391 22 . 25660 CMF C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 31.428 . 16.428 . 8.418 . -2.503 -1.871 4.473 23 . 25660 CMF C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 32.388 . 15.866 . 9.476 . -2.361 -0.841 5.595 24 . 25660 CMF C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 31.580 . 14.886 . 10.323 . -2.574 0.563 5.028 25 . 25660 CMF C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 31.004 . 13.755 . 9.447 . -1.528 0.840 3.946 26 . 25660 CMF C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 28.473 . 12.462 . 7.354 . -0.892 0.372 0.457 27 . 25660 CMF C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 27.366 . 12.854 . 8.070 . -2.236 0.471 -0.151 28 . 25660 CMF C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 27.436 . 12.950 . 9.469 . -2.592 -0.371 -1.205 29 . 25660 CMF C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 26.314 . 13.326 . 10.223 . -3.847 -0.273 -1.768 30 . 25660 CMF C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 25.104 . 13.551 . 9.573 . -4.752 0.658 -1.290 31 . 25660 CMF C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 25.038 . 13.449 . 8.175 . -4.405 1.496 -0.246 32 . 25660 CMF C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 26.163 . 13.092 . 7.428 . -3.155 1.404 0.330 33 . 25660 CMF H241 H241 H241 1H24 . H . . N 0 . . . 0 no no . . . . 25.796 . 8.668 . 5.898 . 1.771 -1.687 -4.940 34 . 25660 CMF H242 H242 H242 2H24 . H . . N 0 . . . 0 no no . . . . 24.266 . 8.904 . 5.233 . 0.459 -2.418 -3.980 35 . 25660 CMF H261 H261 H261 1H26 . H . . N 0 . . . 0 no no . . . . 24.784 . 6.933 . 4.033 . -0.099 -2.277 -6.428 36 . 25660 CMF H262 H262 H262 2H26 . H . . N 0 . . . 0 no no . . . . 26.485 . 7.131 . 4.238 . -1.228 -1.351 -5.411 37 . 25660 CMF H271 H271 H271 1H27 . H . . N 0 . . . 0 no no . . . . 25.123 . 9.483 . 1.041 . -0.141 1.808 -6.261 38 . 25660 CMF H272 H272 H272 2H27 . H . . N 0 . . . 0 no no . . . . 26.706 . 9.717 . 1.647 . -1.250 0.779 -5.324 39 . 25660 CMF H251 H251 H251 1H25 . H . . N 0 . . . 0 no no . . . . 25.305 . 11.488 . 2.694 . 0.408 1.761 -3.811 40 . 25660 CMF H252 H252 H252 2H25 . H . . N 0 . . . 0 no no . . . . 24.039 . 10.455 . 3.060 . 1.737 1.136 -4.823 41 . 25660 CMF H221 H221 H221 1H22 . H . . N 0 . . . 0 no no . . . . 27.742 . 9.468 . 6.184 . -0.426 1.461 -1.955 42 . 25660 CMF H222 H222 H222 2H22 . H . . N 0 . . . 0 no no . . . . 26.679 . 10.509 . 7.006 . 1.344 1.472 -1.777 43 . 25660 CMF H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 29.755 . 9.616 . 4.635 . 3.160 0.689 -0.396 44 . 25660 CMF H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 34.039 . 9.158 . 2.971 . 6.734 0.121 2.529 45 . 25660 CMF H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 33.520 . 11.694 . 5.086 . 3.578 -0.254 3.770 46 . 25660 CMF H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 32.491 . 13.268 . 6.712 . 1.155 -0.378 4.007 47 . 25660 CMF H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 29.197 . 14.722 . 8.734 . -2.667 -0.120 2.390 48 . 25660 CMF H171 H171 H171 1H17 . H . . N 0 . . . 0 no no . . . . 30.232 . 15.759 . 6.701 . -1.557 -2.328 2.592 49 . 25660 CMF H172 H172 H172 2H17 . H . . N 0 . . . 0 no no . . . . 31.670 . 14.878 . 6.880 . -0.459 -1.664 3.825 50 . 25660 CMF H201 H201 H201 1H20 . H . . N 0 . . . 0 no no . . . . 30.609 . 17.020 . 8.889 . -3.501 -1.802 4.039 51 . 25660 CMF H202 H202 H202 2H20 . H . . N 0 . . . 0 no no . . . . 31.911 . 17.238 . 7.823 . -2.351 -2.872 4.877 52 . 25660 CMF H211 H211 H211 1H21 . H . . N 0 . . . 0 no no . . . . 32.892 . 16.657 . 10.078 . -3.107 -1.039 6.365 53 . 25660 CMF H212 H212 H212 2H21 . H . . N 0 . . . 0 no no . . . . 33.310 . 15.415 . 9.039 . -1.364 -0.911 6.028 54 . 25660 CMF H191 H191 H191 1H19 . H . . N 0 . . . 0 no no . . . . 32.178 . 14.485 . 11.175 . -3.572 0.632 4.594 55 . 25660 CMF H192 H192 H192 2H19 . H . . N 0 . . . 0 no no . . . . 30.783 . 15.403 . 10.906 . -2.473 1.297 5.827 56 . 25660 CMF H181 H181 H181 1H18 . H . . N 0 . . . 0 no no . . . . 31.819 . 13.102 . 9.057 . -0.530 0.770 4.380 57 . 25660 CMF H182 H182 H182 2H18 . H . . N 0 . . . 0 no no . . . . 30.455 . 13.011 . 10.070 . -1.679 1.841 3.542 58 . 25660 CMF H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 28.386 . 12.727 . 9.983 . -1.886 -1.098 -1.579 59 . 25660 CMF H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 26.390 . 13.442 . 11.317 . -4.124 -0.924 -2.583 60 . 25660 CMF H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 24.202 . 13.808 . 10.153 . -5.734 0.731 -1.735 61 . 25660 CMF H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 24.085 . 13.653 . 7.659 . -5.116 2.222 0.121 62 . 25660 CMF H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 26.093 . 13.000 . 6.331 . -2.886 2.059 1.145 63 . 25660 CMF 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 C24 C26 no N 1 . 25660 CMF 2 . SING C24 N2 no N 2 . 25660 CMF 3 . SING C24 H241 no N 3 . 25660 CMF 4 . SING C24 H242 no N 4 . 25660 CMF 5 . SING C26 O4 no N 5 . 25660 CMF 6 . SING C26 H261 no N 6 . 25660 CMF 7 . SING C26 H262 no N 7 . 25660 CMF 8 . SING O4 C27 no N 8 . 25660 CMF 9 . SING C27 C25 no N 9 . 25660 CMF 10 . SING C27 H271 no N 10 . 25660 CMF 11 . SING C27 H272 no N 11 . 25660 CMF 12 . SING C25 N2 no N 12 . 25660 CMF 13 . SING C25 H251 no N 13 . 25660 CMF 14 . SING C25 H252 no N 14 . 25660 CMF 15 . SING N2 C23 no N 15 . 25660 CMF 16 . DOUB C23 O3 no N 16 . 25660 CMF 17 . SING C23 C22 no N 17 . 25660 CMF 18 . SING C22 N1 no N 18 . 25660 CMF 19 . SING C22 H221 no N 19 . 25660 CMF 20 . SING C22 H222 no N 20 . 25660 CMF 21 . SING N1 C1 yes N 21 . 25660 CMF 22 . SING N1 C9 yes N 22 . 25660 CMF 23 . DOUB C1 C6 yes N 23 . 25660 CMF 24 . SING C1 C2 yes N 24 . 25660 CMF 25 . SING C6 C5 yes N 25 . 25660 CMF 26 . SING C6 H6 no N 26 . 25660 CMF 27 . SING C5 C8 no N 27 . 25660 CMF 28 . DOUB C5 C4 yes N 28 . 25660 CMF 29 . DOUB C8 O2 no N 29 . 25660 CMF 30 . SING C8 O1 no N 30 . 25660 CMF 31 . SING O1 H1 no N 31 . 25660 CMF 32 . SING C4 C3 yes N 32 . 25660 CMF 33 . SING C4 H4 no N 33 . 25660 CMF 34 . DOUB C3 C2 yes N 34 . 25660 CMF 35 . SING C3 H3 no N 35 . 25660 CMF 36 . SING C2 C7 yes N 36 . 25660 CMF 37 . SING C7 C16 no N 37 . 25660 CMF 38 . DOUB C7 C9 yes N 38 . 25660 CMF 39 . SING C16 C17 no N 39 . 25660 CMF 40 . SING C16 C18 no N 40 . 25660 CMF 41 . SING C16 H16 no N 41 . 25660 CMF 42 . SING C17 C20 no N 42 . 25660 CMF 43 . SING C17 H171 no N 43 . 25660 CMF 44 . SING C17 H172 no N 44 . 25660 CMF 45 . SING C20 C21 no N 45 . 25660 CMF 46 . SING C20 H201 no N 46 . 25660 CMF 47 . SING C20 H202 no N 47 . 25660 CMF 48 . SING C21 C19 no N 48 . 25660 CMF 49 . SING C21 H211 no N 49 . 25660 CMF 50 . SING C21 H212 no N 50 . 25660 CMF 51 . SING C19 C18 no N 51 . 25660 CMF 52 . SING C19 H191 no N 52 . 25660 CMF 53 . SING C19 H192 no N 53 . 25660 CMF 54 . SING C18 H181 no N 54 . 25660 CMF 55 . SING C18 H182 no N 55 . 25660 CMF 56 . SING C9 C10 yes N 56 . 25660 CMF 57 . DOUB C10 C11 yes N 57 . 25660 CMF 58 . SING C10 C15 yes N 58 . 25660 CMF 59 . SING C11 C12 yes N 59 . 25660 CMF 60 . SING C11 H11 no N 60 . 25660 CMF 61 . DOUB C12 C13 yes N 61 . 25660 CMF 62 . SING C12 H12 no N 62 . 25660 CMF 63 . SING C13 C14 yes N 63 . 25660 CMF 64 . SING C13 H13 no N 64 . 25660 CMF 65 . DOUB C14 C15 yes N 65 . 25660 CMF 66 . SING C14 H14 no N 66 . 25660 CMF 67 . SING C15 H15 no N 67 . 25660 CMF stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25660 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'phosphate buffer 10 mM, pH 6.3' _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 '[U-99% 13C; U-99% 15N]' . . 1 $entity . . 0.7 . . mM . . . . 25660 1 2 P-CARBOXI-METHYL-L-PHENYLALANINE 'natural abundance' . . . . . . 0.7 . . mM . . . . 25660 1 3 'PROTOPORPHYRIN IX CONTAINING FE' 'natural abundance' . . . . . . 0.7 . . mM . . . . 25660 1 4 'phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 25660 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25660 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25660 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25660 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'phosphate buffer 10 mM, pH 6.3' _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 '[U-99% 15N]' . . 1 $entity . . 0.7 . . mM . . . . 25660 2 2 P-CARBOXI-METHYL-L-PHENYLALANINE 'natural abundance' . . . . . . 0.7 . . mM . . . . 25660 2 3 'PROTOPORPHYRIN IX CONTAINING FE' 'natural abundance' . . . . . . 0.7 . . mM . . . . 25660 2 4 'phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 25660 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25660 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25660 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 25660 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'phosphate buffer 10 mM, pH 6.3' _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 'natural abundance' . . 1 $entity . . 0.6 . . mM . . . . 25660 3 2 P-CARBOXI-METHYL-L-PHENYLALANINE 'natural abundance' . . . . . . 0.6 . . mM . . . . 25660 3 3 'PROTOPORPHYRIN IX CONTAINING FE' 'natural abundance' . . . . . . 0.6 . . mM . . . . 25660 3 4 'phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 25660 3 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25660 3 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25660 3 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 25660 _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' 0.05 . M 25660 1 pH 6.3 . pH 25660 1 pressure 1 . atm 25660 1 temperature 298 . K 25660 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25660 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25660 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25660 1 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 25660 _Software.ID 2 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 25660 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25660 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25660 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25660 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25660 3 processing 25660 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25660 _Software.ID 4 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25660 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25660 4 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25660 _Software.ID 5 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25660 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25660 5 'chemical shift calculation' 25660 5 'data analysis' 25660 5 'peak picking' 25660 5 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 25660 _Software.ID 6 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 25660 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25660 6 'chemical shift calculation' 25660 6 'data analysis' 25660 6 'peak picking' 25660 6 processing 25660 6 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 25660 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'CERM, University of Florence' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25660 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'CERM, University of Florence' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 25660 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'CERM, University of Florence' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 25660 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details 'CITIUS, University of Seville' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 25660 _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 . 950 'CERM, University of Florence' . . 25660 1 2 spectrometer_2 Bruker Avance . 700 'CERM, University of Florence' . . 25660 1 3 spectrometer_3 Bruker Avance . 500 'CERM, University of Florence' . . 25660 1 4 spectrometer_4 Bruker Avance . 500 'CITIUS, University of Seville' . . 25660 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 25660 _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 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25660 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25660 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25660 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25660 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25660 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25660 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25660 1 8 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25660 1 9 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25660 1 10 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25660 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25660 1 12 '2D 1H-1H COSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25660 1 13 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 25660 1 14 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25660 1 15 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25660 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 25660 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25660 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25660 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25660 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 25660 _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' . . . 25660 1 2 '3D 1H-15N NOESY' . . . 25660 1 3 '2D 1H-15N HSQC' . . . 25660 1 4 '2D 1H-13C HSQC' . . . 25660 1 5 '2D 1H-1H NOESY' . . . 25660 1 6 '3D CBCA(CO)NH' . . . 25660 1 7 '3D HNCO' . . . 25660 1 8 '3D HNCA' . . . 25660 1 9 '3D HN(CO)CA' . . . 25660 1 10 '3D HBHA(CO)NH' . . . 25660 1 11 '3D HCCH-TOCSY' . . . 25660 1 12 '2D 1H-1H COSY' . . . 25660 1 13 '2D 1H-13C HSQC aromatic' . . . 25660 1 14 '3D HNCACB' . . . 25660 1 15 '3D 1H-13C NOESY aliphatic' . . . 25660 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 1 $CYANA . . 25660 1 6 $XEASY . . 25660 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 GLY HA2 H 1 3.341 0.001 . 1 . . . A 1 GLY HA2 . 25660 1 2 . 1 1 1 1 GLY HA3 H 1 3.752 0.001 . 1 . . . A 1 GLY HA3 . 25660 1 3 . 1 1 1 1 GLY C C 13 168.239 0.001 . 1 . . . A 1 GLY C . 25660 1 4 . 1 1 1 1 GLY CA C 13 42.567 0.001 . 1 . . . A 1 GLY CA . 25660 1 5 . 1 1 2 2 ASP H H 1 9.541 0.001 . 1 . . . A 2 ASP H . 25660 1 6 . 1 1 2 2 ASP HA H 1 4.775 0.001 . 1 . . . A 2 ASP HA . 25660 1 7 . 1 1 2 2 ASP HB2 H 1 2.735 0.001 . 1 . . . A 2 ASP HB2 . 25660 1 8 . 1 1 2 2 ASP HB3 H 1 2.370 0.001 . 1 . . . A 2 ASP HB3 . 25660 1 9 . 1 1 2 2 ASP C C 13 175.662 0.001 . 1 . . . A 2 ASP C . 25660 1 10 . 1 1 2 2 ASP CA C 13 52.772 0.001 . 1 . . . A 2 ASP CA . 25660 1 11 . 1 1 2 2 ASP CB C 13 42.313 0.001 . 1 . . . A 2 ASP CB . 25660 1 12 . 1 1 2 2 ASP N N 15 124.691 0.001 . 1 . . . A 2 ASP N . 25660 1 13 . 1 1 3 3 VAL H H 1 8.569 0.001 . 1 . . . A 3 VAL H . 25660 1 14 . 1 1 3 3 VAL HA H 1 3.550 0.001 . 1 . . . A 3 VAL HA . 25660 1 15 . 1 1 3 3 VAL HB H 1 2.097 0.001 . 1 . . . A 3 VAL HB . 25660 1 16 . 1 1 3 3 VAL HG11 H 1 0.988 0.001 . 1 . . . A 3 VAL HG11 . 25660 1 17 . 1 1 3 3 VAL HG12 H 1 0.988 0.001 . 1 . . . A 3 VAL HG12 . 25660 1 18 . 1 1 3 3 VAL HG13 H 1 0.988 0.001 . 1 . . . A 3 VAL HG13 . 25660 1 19 . 1 1 3 3 VAL HG21 H 1 0.954 0.001 . 1 . . . A 3 VAL HG21 . 25660 1 20 . 1 1 3 3 VAL HG22 H 1 0.954 0.001 . 1 . . . A 3 VAL HG22 . 25660 1 21 . 1 1 3 3 VAL HG23 H 1 0.954 0.001 . 1 . . . A 3 VAL HG23 . 25660 1 22 . 1 1 3 3 VAL C C 13 177.302 0.001 . 1 . . . A 3 VAL C . 25660 1 23 . 1 1 3 3 VAL CA C 13 65.946 0.001 . 1 . . . A 3 VAL CA . 25660 1 24 . 1 1 3 3 VAL CB C 13 31.965 0.001 . 1 . . . A 3 VAL CB . 25660 1 25 . 1 1 3 3 VAL CG1 C 13 21.697 0.001 . 1 . . . A 3 VAL CG1 . 25660 1 26 . 1 1 3 3 VAL CG2 C 13 21.577 0.001 . 1 . . . A 3 VAL CG2 . 25660 1 27 . 1 1 3 3 VAL N N 15 123.739 0.001 . 1 . . . A 3 VAL N . 25660 1 28 . 1 1 4 4 GLU H H 1 8.083 0.003 . 1 . . . A 4 GLU H . 25660 1 29 . 1 1 4 4 GLU HA H 1 4.008 0.003 . 1 . . . A 4 GLU HA . 25660 1 30 . 1 1 4 4 GLU HB2 H 1 2.053 0.001 . 1 . . . A 4 GLU HB2 . 25660 1 31 . 1 1 4 4 GLU HB3 H 1 2.021 0.002 . 1 . . . A 4 GLU HB3 . 25660 1 32 . 1 1 4 4 GLU HG2 H 1 2.231 0.001 . 1 . . . A 4 GLU HG2 . 25660 1 33 . 1 1 4 4 GLU HG3 H 1 2.208 0.002 . 1 . . . A 4 GLU HG3 . 25660 1 34 . 1 1 4 4 GLU C C 13 180.515 0.001 . 1 . . . A 4 GLU C . 25660 1 35 . 1 1 4 4 GLU CA C 13 58.963 0.001 . 1 . . . A 4 GLU CA . 25660 1 36 . 1 1 4 4 GLU CB C 13 28.479 0.001 . 1 . . . A 4 GLU CB . 25660 1 37 . 1 1 4 4 GLU CG C 13 35.918 0.001 . 1 . . . A 4 GLU CG . 25660 1 38 . 1 1 4 4 GLU N N 15 120.310 0.001 . 1 . . . A 4 GLU N . 25660 1 39 . 1 1 5 5 LYS H H 1 8.096 0.002 . 1 . . . A 5 LYS H . 25660 1 40 . 1 1 5 5 LYS HA H 1 3.899 0.001 . 1 . . . A 5 LYS HA . 25660 1 41 . 1 1 5 5 LYS HB2 H 1 1.706 0.005 . 1 . . . A 5 LYS HB2 . 25660 1 42 . 1 1 5 5 LYS HB3 H 1 1.706 0.005 . 1 . . . A 5 LYS HB3 . 25660 1 43 . 1 1 5 5 LYS HG2 H 1 1.458 0.005 . 1 . . . A 5 LYS HG2 . 25660 1 44 . 1 1 5 5 LYS HG3 H 1 1.304 0.001 . 1 . . . A 5 LYS HG3 . 25660 1 45 . 1 1 5 5 LYS HE2 H 1 2.883 0.002 . 1 . . . A 5 LYS HE2 . 25660 1 46 . 1 1 5 5 LYS HE3 H 1 2.883 0.002 . 1 . . . A 5 LYS HE3 . 25660 1 47 . 1 1 5 5 LYS C C 13 180.515 0.001 . 1 . . . A 5 LYS C . 25660 1 48 . 1 1 5 5 LYS CA C 13 59.459 0.001 . 1 . . . A 5 LYS CA . 25660 1 49 . 1 1 5 5 LYS CB C 13 32.454 0.001 . 1 . . . A 5 LYS CB . 25660 1 50 . 1 1 5 5 LYS CG C 13 26.024 0.001 . 1 . . . A 5 LYS CG . 25660 1 51 . 1 1 5 5 LYS CD C 13 28.801 0.001 . 1 . . . A 5 LYS CD . 25660 1 52 . 1 1 5 5 LYS CE C 13 41.739 0.001 . 1 . . . A 5 LYS CE . 25660 1 53 . 1 1 5 5 LYS N N 15 121.058 0.001 . 1 . . . A 5 LYS N . 25660 1 54 . 1 1 6 6 GLY H H 1 8.709 0.002 . 1 . . . A 6 GLY H . 25660 1 55 . 1 1 6 6 GLY HA2 H 1 3.478 0.001 . 1 . . . A 6 GLY HA2 . 25660 1 56 . 1 1 6 6 GLY HA3 H 1 4.095 0.003 . 1 . . . A 6 GLY HA3 . 25660 1 57 . 1 1 6 6 GLY C C 13 174.012 0.001 . 1 . . . A 6 GLY C . 25660 1 58 . 1 1 6 6 GLY CA C 13 46.479 0.001 . 1 . . . A 6 GLY CA . 25660 1 59 . 1 1 6 6 GLY N N 15 107.193 0.001 . 1 . . . A 6 GLY N . 25660 1 60 . 1 1 7 7 LYS H H 1 8.039 0.004 . 1 . . . A 7 LYS H . 25660 1 61 . 1 1 7 7 LYS HA H 1 2.160 0.002 . 1 . . . A 7 LYS HA . 25660 1 62 . 1 1 7 7 LYS HB2 H 1 1.670 0.002 . 1 . . . A 7 LYS HB2 . 25660 1 63 . 1 1 7 7 LYS HB3 H 1 1.324 0.005 . 1 . . . A 7 LYS HB3 . 25660 1 64 . 1 1 7 7 LYS HG2 H 1 1.536 0.001 . 1 . . . A 7 LYS HG2 . 25660 1 65 . 1 1 7 7 LYS HG3 H 1 1.536 0.001 . 1 . . . A 7 LYS HG3 . 25660 1 66 . 1 1 7 7 LYS HD2 H 1 0.986 0.002 . 1 . . . A 7 LYS HD2 . 25660 1 67 . 1 1 7 7 LYS HD3 H 1 0.986 0.002 . 1 . . . A 7 LYS HD3 . 25660 1 68 . 1 1 7 7 LYS C C 13 177.457 0.001 . 1 . . . A 7 LYS C . 25660 1 69 . 1 1 7 7 LYS CA C 13 59.052 0.001 . 1 . . . A 7 LYS CA . 25660 1 70 . 1 1 7 7 LYS CB C 13 32.105 0.001 . 1 . . . A 7 LYS CB . 25660 1 71 . 1 1 7 7 LYS CG C 13 24.023 0.001 . 1 . . . A 7 LYS CG . 25660 1 72 . 1 1 7 7 LYS CD C 13 29.272 0.001 . 1 . . . A 7 LYS CD . 25660 1 73 . 1 1 7 7 LYS CE C 13 41.814 0.001 . 1 . . . A 7 LYS CE . 25660 1 74 . 1 1 7 7 LYS N N 15 124.124 0.010 . 1 . . . A 7 LYS N . 25660 1 75 . 1 1 8 8 LYS H H 1 6.958 0.001 . 1 . . . A 8 LYS H . 25660 1 76 . 1 1 8 8 LYS HA H 1 3.815 0.001 . 1 . . . A 8 LYS HA . 25660 1 77 . 1 1 8 8 LYS HB2 H 1 1.852 0.001 . 1 . . . A 8 LYS HB2 . 25660 1 78 . 1 1 8 8 LYS HB3 H 1 1.852 0.001 . 1 . . . A 8 LYS HB3 . 25660 1 79 . 1 1 8 8 LYS HG2 H 1 1.531 0.001 . 1 . . . A 8 LYS HG2 . 25660 1 80 . 1 1 8 8 LYS HG3 H 1 1.353 0.001 . 1 . . . A 8 LYS HG3 . 25660 1 81 . 1 1 8 8 LYS HD2 H 1 1.591 0.002 . 1 . . . A 8 LYS HD2 . 25660 1 82 . 1 1 8 8 LYS HD3 H 1 1.591 0.002 . 1 . . . A 8 LYS HD3 . 25660 1 83 . 1 1 8 8 LYS HE2 H 1 2.884 0.001 . 1 . . . A 8 LYS HE2 . 25660 1 84 . 1 1 8 8 LYS HE3 H 1 2.884 0.001 . 1 . . . A 8 LYS HE3 . 25660 1 85 . 1 1 8 8 LYS C C 13 179.228 0.001 . 1 . . . A 8 LYS C . 25660 1 86 . 1 1 8 8 LYS CA C 13 59.322 0.001 . 1 . . . A 8 LYS CA . 25660 1 87 . 1 1 8 8 LYS CB C 13 31.815 0.001 . 1 . . . A 8 LYS CB . 25660 1 88 . 1 1 8 8 LYS CG C 13 25.179 0.001 . 1 . . . A 8 LYS CG . 25660 1 89 . 1 1 8 8 LYS CD C 13 29.001 0.001 . 1 . . . A 8 LYS CD . 25660 1 90 . 1 1 8 8 LYS CE C 13 41.830 0.001 . 1 . . . A 8 LYS CE . 25660 1 91 . 1 1 8 8 LYS N N 15 116.732 0.001 . 1 . . . A 8 LYS N . 25660 1 92 . 1 1 9 9 ILE H H 1 7.681 0.003 . 1 . . . A 9 ILE H . 25660 1 93 . 1 1 9 9 ILE HA H 1 3.719 0.001 . 1 . . . A 9 ILE HA . 25660 1 94 . 1 1 9 9 ILE HB H 1 2.004 0.001 . 1 . . . A 9 ILE HB . 25660 1 95 . 1 1 9 9 ILE HG12 H 1 1.810 0.002 . 1 . . . A 9 ILE HG12 . 25660 1 96 . 1 1 9 9 ILE HG13 H 1 1.152 0.004 . 1 . . . A 9 ILE HG13 . 25660 1 97 . 1 1 9 9 ILE HG21 H 1 1.064 0.002 . 1 . . . A 9 ILE HG21 . 25660 1 98 . 1 1 9 9 ILE HG22 H 1 1.064 0.002 . 1 . . . A 9 ILE HG22 . 25660 1 99 . 1 1 9 9 ILE HG23 H 1 1.064 0.002 . 1 . . . A 9 ILE HG23 . 25660 1 100 . 1 1 9 9 ILE HD11 H 1 1.003 0.001 . 1 . . . A 9 ILE HD11 . 25660 1 101 . 1 1 9 9 ILE HD12 H 1 1.003 0.001 . 1 . . . A 9 ILE HD12 . 25660 1 102 . 1 1 9 9 ILE HD13 H 1 1.003 0.001 . 1 . . . A 9 ILE HD13 . 25660 1 103 . 1 1 9 9 ILE C C 13 177.006 0.001 . 1 . . . A 9 ILE C . 25660 1 104 . 1 1 9 9 ILE CA C 13 65.105 0.001 . 1 . . . A 9 ILE CA . 25660 1 105 . 1 1 9 9 ILE CB C 13 37.562 0.001 . 1 . . . A 9 ILE CB . 25660 1 106 . 1 1 9 9 ILE CG1 C 13 28.101 0.001 . 1 . . . A 9 ILE CG1 . 25660 1 107 . 1 1 9 9 ILE CG2 C 13 18.364 0.001 . 1 . . . A 9 ILE CG2 . 25660 1 108 . 1 1 9 9 ILE CD1 C 13 14.027 0.001 . 1 . . . A 9 ILE CD1 . 25660 1 109 . 1 1 9 9 ILE N N 15 119.269 0.001 . 1 . . . A 9 ILE N . 25660 1 110 . 1 1 10 10 PHE H H 1 8.635 0.001 . 1 . . . A 10 PHE H . 25660 1 111 . 1 1 10 10 PHE HA H 1 3.973 0.001 . 1 . . . A 10 PHE HA . 25660 1 112 . 1 1 10 10 PHE HB2 H 1 3.005 0.001 . 1 . . . A 10 PHE HB2 . 25660 1 113 . 1 1 10 10 PHE HB3 H 1 2.890 0.001 . 1 . . . A 10 PHE HB3 . 25660 1 114 . 1 1 10 10 PHE HD1 H 1 7.076 0.001 . 1 . . . A 10 PHE HD1 . 25660 1 115 . 1 1 10 10 PHE HD2 H 1 6.856 0.001 . 1 . . . A 10 PHE HD2 . 25660 1 116 . 1 1 10 10 PHE HE1 H 1 6.027 0.001 . 1 . . . A 10 PHE HE1 . 25660 1 117 . 1 1 10 10 PHE HE2 H 1 6.928 0.001 . 1 . . . A 10 PHE HE2 . 25660 1 118 . 1 1 10 10 PHE HZ H 1 6.093 0.001 . 1 . . . A 10 PHE HZ . 25660 1 119 . 1 1 10 10 PHE C C 13 178.820 0.001 . 1 . . . A 10 PHE C . 25660 1 120 . 1 1 10 10 PHE CA C 13 62.164 0.001 . 1 . . . A 10 PHE CA . 25660 1 121 . 1 1 10 10 PHE CB C 13 39.377 0.001 . 1 . . . A 10 PHE CB . 25660 1 122 . 1 1 10 10 PHE N N 15 120.908 0.001 . 1 . . . A 10 PHE N . 25660 1 123 . 1 1 11 11 ILE H H 1 8.834 0.002 . 1 . . . A 11 ILE H . 25660 1 124 . 1 1 11 11 ILE HA H 1 3.316 0.002 . 1 . . . A 11 ILE HA . 25660 1 125 . 1 1 11 11 ILE HB H 1 1.862 0.002 . 1 . . . A 11 ILE HB . 25660 1 126 . 1 1 11 11 ILE HG12 H 1 1.773 0.002 . 1 . . . A 11 ILE HG12 . 25660 1 127 . 1 1 11 11 ILE HG13 H 1 1.181 0.002 . 1 . . . A 11 ILE HG13 . 25660 1 128 . 1 1 11 11 ILE HG21 H 1 0.804 0.001 . 1 . . . A 11 ILE HG21 . 25660 1 129 . 1 1 11 11 ILE HG22 H 1 0.804 0.001 . 1 . . . A 11 ILE HG22 . 25660 1 130 . 1 1 11 11 ILE HG23 H 1 0.804 0.001 . 1 . . . A 11 ILE HG23 . 25660 1 131 . 1 1 11 11 ILE HD11 H 1 0.740 0.001 . 1 . . . A 11 ILE HD11 . 25660 1 132 . 1 1 11 11 ILE HD12 H 1 0.740 0.001 . 1 . . . A 11 ILE HD12 . 25660 1 133 . 1 1 11 11 ILE HD13 H 1 0.740 0.001 . 1 . . . A 11 ILE HD13 . 25660 1 134 . 1 1 11 11 ILE C C 13 178.867 0.001 . 1 . . . A 11 ILE C . 25660 1 135 . 1 1 11 11 ILE CA C 13 65.622 0.001 . 1 . . . A 11 ILE CA . 25660 1 136 . 1 1 11 11 ILE CB C 13 37.617 0.001 . 1 . . . A 11 ILE CB . 25660 1 137 . 1 1 11 11 ILE CG1 C 13 28.669 0.001 . 1 . . . A 11 ILE CG1 . 25660 1 138 . 1 1 11 11 ILE CG2 C 13 16.179 0.001 . 1 . . . A 11 ILE CG2 . 25660 1 139 . 1 1 11 11 ILE CD1 C 13 12.748 0.001 . 1 . . . A 11 ILE CD1 . 25660 1 140 . 1 1 11 11 ILE N N 15 121.053 0.002 . 1 . . . A 11 ILE N . 25660 1 141 . 1 1 12 12 MET H H 1 8.047 0.008 . 1 . . . A 12 MET H . 25660 1 142 . 1 1 12 12 MET HA H 1 4.219 0.001 . 1 . . . A 12 MET HA . 25660 1 143 . 1 1 12 12 MET HB2 H 1 2.250 0.002 . 1 . . . A 12 MET HB2 . 25660 1 144 . 1 1 12 12 MET HB3 H 1 2.136 0.003 . 1 . . . A 12 MET HB3 . 25660 1 145 . 1 1 12 12 MET HG2 H 1 2.731 0.002 . 1 . . . A 12 MET HG2 . 25660 1 146 . 1 1 12 12 MET HG3 H 1 2.575 0.003 . 1 . . . A 12 MET HG3 . 25660 1 147 . 1 1 12 12 MET C C 13 177.972 0.001 . 1 . . . A 12 MET C . 25660 1 148 . 1 1 12 12 MET CA C 13 58.560 0.001 . 1 . . . A 12 MET CA . 25660 1 149 . 1 1 12 12 MET CB C 13 33.675 0.001 . 1 . . . A 12 MET CB . 25660 1 150 . 1 1 12 12 MET CG C 13 31.430 0.001 . 1 . . . A 12 MET CG . 25660 1 151 . 1 1 12 12 MET N N 15 117.328 0.001 . 1 . . . A 12 MET N . 25660 1 152 . 1 1 13 13 LYS H H 1 9.016 0.004 . 1 . . . A 13 LYS H . 25660 1 153 . 1 1 13 13 LYS HA H 1 4.935 0.001 . 1 . . . A 13 LYS HA . 25660 1 154 . 1 1 13 13 LYS HB2 H 1 2.399 0.001 . 1 . . . A 13 LYS HB2 . 25660 1 155 . 1 1 13 13 LYS HB3 H 1 2.221 0.001 . 1 . . . A 13 LYS HB3 . 25660 1 156 . 1 1 13 13 LYS HG2 H 1 1.908 0.001 . 1 . . . A 13 LYS HG2 . 25660 1 157 . 1 1 13 13 LYS HG3 H 1 1.785 0.001 . 1 . . . A 13 LYS HG3 . 25660 1 158 . 1 1 13 13 LYS HD2 H 1 1.671 0.001 . 1 . . . A 13 LYS HD2 . 25660 1 159 . 1 1 13 13 LYS HD3 H 1 1.671 0.001 . 1 . . . A 13 LYS HD3 . 25660 1 160 . 1 1 13 13 LYS HE2 H 1 3.103 0.001 . 1 . . . A 13 LYS HE2 . 25660 1 161 . 1 1 13 13 LYS HE3 H 1 3.069 0.001 . 1 . . . A 13 LYS HE3 . 25660 1 162 . 1 1 13 13 LYS C C 13 177.353 0.001 . 1 . . . A 13 LYS C . 25660 1 163 . 1 1 13 13 LYS CA C 13 57.260 0.001 . 1 . . . A 13 LYS CA . 25660 1 164 . 1 1 13 13 LYS CB C 13 35.199 0.001 . 1 . . . A 13 LYS CB . 25660 1 165 . 1 1 13 13 LYS CG C 13 29.458 0.001 . 1 . . . A 13 LYS CG . 25660 1 166 . 1 1 13 13 LYS CD C 13 26.428 0.001 . 1 . . . A 13 LYS CD . 25660 1 167 . 1 1 13 13 LYS CE C 13 42.303 0.001 . 1 . . . A 13 LYS CE . 25660 1 168 . 1 1 13 13 LYS N N 15 113.452 0.001 . 1 . . . A 13 LYS N . 25660 1 169 . 1 1 14 14 CYS H H 1 8.130 0.003 . 1 . . . A 14 CYS H . 25660 1 170 . 1 1 14 14 CYS HA H 1 5.296 0.001 . 1 . . . A 14 CYS HA . 25660 1 171 . 1 1 14 14 CYS HB2 H 1 1.756 0.001 . 1 . . . A 14 CYS HB2 . 25660 1 172 . 1 1 14 14 CYS HB3 H 1 1.059 0.001 . 1 . . . A 14 CYS HB3 . 25660 1 173 . 1 1 14 14 CYS C C 13 177.723 0.001 . 1 . . . A 14 CYS C . 25660 1 174 . 1 1 14 14 CYS CA C 13 54.119 0.001 . 1 . . . A 14 CYS CA . 25660 1 175 . 1 1 14 14 CYS CB C 13 36.784 0.001 . 1 . . . A 14 CYS CB . 25660 1 176 . 1 1 14 14 CYS N N 15 115.390 0.001 . 1 . . . A 14 CYS N . 25660 1 177 . 1 1 15 15 SER H H 1 7.297 0.005 . 1 . . . A 15 SER H . 25660 1 178 . 1 1 15 15 SER HA H 1 3.768 0.006 . 1 . . . A 15 SER HA . 25660 1 179 . 1 1 15 15 SER HB2 H 1 3.860 0.001 . 1 . . . A 15 SER HB2 . 25660 1 180 . 1 1 15 15 SER HB3 H 1 3.621 0.001 . 1 . . . A 15 SER HB3 . 25660 1 181 . 1 1 15 15 SER C C 13 174.272 0.001 . 1 . . . A 15 SER C . 25660 1 182 . 1 1 15 15 SER CA C 13 60.587 0.001 . 1 . . . A 15 SER CA . 25660 1 183 . 1 1 15 15 SER CB C 13 62.483 0.001 . 1 . . . A 15 SER CB . 25660 1 184 . 1 1 15 15 SER N N 15 114.347 0.001 . 1 . . . A 15 SER N . 25660 1 185 . 1 1 16 16 GLN H H 1 8.879 0.004 . 1 . . . A 16 GLN H . 25660 1 186 . 1 1 16 16 GLN HA H 1 3.909 0.001 . 1 . . . A 16 GLN HA . 25660 1 187 . 1 1 16 16 GLN HB2 H 1 2.194 0.001 . 1 . . . A 16 GLN HB2 . 25660 1 188 . 1 1 16 16 GLN HB3 H 1 1.939 0.001 . 1 . . . A 16 GLN HB3 . 25660 1 189 . 1 1 16 16 GLN HG2 H 1 2.604 0.001 . 1 . . . A 16 GLN HG2 . 25660 1 190 . 1 1 16 16 GLN HG3 H 1 2.444 0.001 . 1 . . . A 16 GLN HG3 . 25660 1 191 . 1 1 16 16 GLN HE21 H 1 6.957 0.001 . 1 . . . A 16 GLN HE21 . 25660 1 192 . 1 1 16 16 GLN HE22 H 1 7.559 0.001 . 1 . . . A 16 GLN HE22 . 25660 1 193 . 1 1 16 16 GLN C C 13 176.559 0.001 . 1 . . . A 16 GLN C . 25660 1 194 . 1 1 16 16 GLN CA C 13 57.938 0.001 . 1 . . . A 16 GLN CA . 25660 1 195 . 1 1 16 16 GLN CB C 13 27.900 0.001 . 1 . . . A 16 GLN CB . 25660 1 196 . 1 1 16 16 GLN CG C 13 33.202 0.001 . 1 . . . A 16 GLN CG . 25660 1 197 . 1 1 16 16 GLN N N 15 120.608 0.001 . 1 . . . A 16 GLN N . 25660 1 198 . 1 1 16 16 GLN NE2 N 15 111.391 0.001 . 1 . . . A 16 GLN NE2 . 25660 1 199 . 1 1 17 17 CYS H H 1 6.805 0.004 . 1 . . . A 17 CYS H . 25660 1 200 . 1 1 17 17 CYS HA H 1 4.084 0.001 . 1 . . . A 17 CYS HA . 25660 1 201 . 1 1 17 17 CYS HB2 H 1 1.392 0.001 . 1 . . . A 17 CYS HB2 . 25660 1 202 . 1 1 17 17 CYS HB3 H 1 0.427 0.001 . 1 . . . A 17 CYS HB3 . 25660 1 203 . 1 1 17 17 CYS C C 13 171.419 0.001 . 1 . . . A 17 CYS C . 25660 1 204 . 1 1 17 17 CYS CA C 13 53.967 0.001 . 1 . . . A 17 CYS CA . 25660 1 205 . 1 1 17 17 CYS CB C 13 38.172 0.001 . 1 . . . A 17 CYS CB . 25660 1 206 . 1 1 17 17 CYS N N 15 112.857 0.001 . 1 . . . A 17 CYS N . 25660 1 207 . 1 1 18 18 HIS H H 1 6.223 0.001 . 1 . . . A 18 HIS H . 25660 1 208 . 1 1 18 18 HIS HA H 1 3.622 0.001 . 1 . . . A 18 HIS HA . 25660 1 209 . 1 1 18 18 HIS HB2 H 1 0.996 0.001 . 1 . . . A 18 HIS HB2 . 25660 1 210 . 1 1 18 18 HIS HB3 H 1 0.660 0.003 . 1 . . . A 18 HIS HB3 . 25660 1 211 . 1 1 18 18 HIS HD1 H 1 9.464 0.001 . 1 . . . A 18 HIS HD1 . 25660 1 212 . 1 1 18 18 HIS HD2 H 1 0.010 0.004 . 1 . . . A 18 HIS HD2 . 25660 1 213 . 1 1 18 18 HIS HE1 H 1 0.381 0.001 . 1 . . . A 18 HIS HE1 . 25660 1 214 . 1 1 18 18 HIS C C 13 173.588 0.001 . 1 . . . A 18 HIS C . 25660 1 215 . 1 1 18 18 HIS CA C 13 53.514 0.001 . 1 . . . A 18 HIS CA . 25660 1 216 . 1 1 18 18 HIS CB C 13 31.916 0.001 . 1 . . . A 18 HIS CB . 25660 1 217 . 1 1 18 18 HIS N N 15 113.603 0.001 . 1 . . . A 18 HIS N . 25660 1 218 . 1 1 19 19 THR H H 1 7.636 0.002 . 1 . . . A 19 THR H . 25660 1 219 . 1 1 19 19 THR HA H 1 4.413 0.001 . 1 . . . A 19 THR HA . 25660 1 220 . 1 1 19 19 THR HB H 1 4.356 0.001 . 1 . . . A 19 THR HB . 25660 1 221 . 1 1 19 19 THR HG21 H 1 0.989 0.002 . 1 . . . A 19 THR HG21 . 25660 1 222 . 1 1 19 19 THR HG22 H 1 0.989 0.002 . 1 . . . A 19 THR HG22 . 25660 1 223 . 1 1 19 19 THR HG23 H 1 0.989 0.002 . 1 . . . A 19 THR HG23 . 25660 1 224 . 1 1 19 19 THR C C 13 174.026 0.001 . 1 . . . A 19 THR C . 25660 1 225 . 1 1 19 19 THR CA C 13 58.557 0.001 . 1 . . . A 19 THR CA . 25660 1 226 . 1 1 19 19 THR CB C 13 71.176 0.001 . 1 . . . A 19 THR CB . 25660 1 227 . 1 1 19 19 THR CG2 C 13 21.342 0.001 . 1 . . . A 19 THR CG2 . 25660 1 228 . 1 1 19 19 THR N N 15 109.280 0.001 . 1 . . . A 19 THR N . 25660 1 229 . 1 1 20 20 VAL H H 1 7.675 0.001 . 1 . . . A 20 VAL H . 25660 1 230 . 1 1 20 20 VAL HA H 1 3.765 0.001 . 1 . . . A 20 VAL HA . 25660 1 231 . 1 1 20 20 VAL HB H 1 1.426 0.001 . 1 . . . A 20 VAL HB . 25660 1 232 . 1 1 20 20 VAL HG11 H 1 -0.138 0.001 . 1 . . . A 20 VAL HG11 . 25660 1 233 . 1 1 20 20 VAL HG12 H 1 -0.138 0.001 . 1 . . . A 20 VAL HG12 . 25660 1 234 . 1 1 20 20 VAL HG13 H 1 -0.138 0.001 . 1 . . . A 20 VAL HG13 . 25660 1 235 . 1 1 20 20 VAL HG21 H 1 0.278 0.001 . 1 . . . A 20 VAL HG21 . 25660 1 236 . 1 1 20 20 VAL HG22 H 1 0.278 0.001 . 1 . . . A 20 VAL HG22 . 25660 1 237 . 1 1 20 20 VAL HG23 H 1 0.278 0.001 . 1 . . . A 20 VAL HG23 . 25660 1 238 . 1 1 20 20 VAL C C 13 173.470 0.001 . 1 . . . A 20 VAL C . 25660 1 239 . 1 1 20 20 VAL CA C 13 60.794 0.001 . 1 . . . A 20 VAL CA . 25660 1 240 . 1 1 20 20 VAL CB C 13 33.427 0.001 . 1 . . . A 20 VAL CB . 25660 1 241 . 1 1 20 20 VAL CG1 C 13 21.700 0.001 . 1 . . . A 20 VAL CG1 . 25660 1 242 . 1 1 20 20 VAL CG2 C 13 18.074 0.001 . 1 . . . A 20 VAL CG2 . 25660 1 243 . 1 1 20 20 VAL N N 15 110.620 0.001 . 1 . . . A 20 VAL N . 25660 1 244 . 1 1 21 21 GLU HA H 1 4.134 0.002 . 1 . . . A 21 GLU HA . 25660 1 245 . 1 1 21 21 GLU HB2 H 1 1.752 0.002 . 1 . . . A 21 GLU HB2 . 25660 1 246 . 1 1 21 21 GLU HB3 H 1 1.698 0.002 . 1 . . . A 21 GLU HB3 . 25660 1 247 . 1 1 21 21 GLU HG2 H 1 2.066 0.003 . 1 . . . A 21 GLU HG2 . 25660 1 248 . 1 1 21 21 GLU HG3 H 1 2.066 0.003 . 1 . . . A 21 GLU HG3 . 25660 1 249 . 1 1 21 21 GLU C C 13 177.538 0.001 . 1 . . . A 21 GLU C . 25660 1 250 . 1 1 21 21 GLU CA C 13 56.452 0.001 . 1 . . . A 21 GLU CA . 25660 1 251 . 1 1 21 21 GLU CB C 13 29.646 0.001 . 1 . . . A 21 GLU CB . 25660 1 252 . 1 1 21 21 GLU CG C 13 35.631 0.001 . 1 . . . A 21 GLU CG . 25660 1 253 . 1 1 22 22 LYS H H 1 8.717 0.003 . 1 . . . A 22 LYS H . 25660 1 254 . 1 1 22 22 LYS HA H 1 3.052 0.001 . 1 . . . A 22 LYS HA . 25660 1 255 . 1 1 22 22 LYS HB2 H 1 1.206 0.001 . 1 . . . A 22 LYS HB2 . 25660 1 256 . 1 1 22 22 LYS HB3 H 1 0.425 0.001 . 1 . . . A 22 LYS HB3 . 25660 1 257 . 1 1 22 22 LYS HG2 H 1 0.851 0.001 . 1 . . . A 22 LYS HG2 . 25660 1 258 . 1 1 22 22 LYS HG3 H 1 0.686 0.001 . 1 . . . A 22 LYS HG3 . 25660 1 259 . 1 1 22 22 LYS HD2 H 1 1.339 0.001 . 1 . . . A 22 LYS HD2 . 25660 1 260 . 1 1 22 22 LYS HD3 H 1 1.339 0.001 . 1 . . . A 22 LYS HD3 . 25660 1 261 . 1 1 22 22 LYS HE2 H 1 2.769 0.002 . 1 . . . A 22 LYS HE2 . 25660 1 262 . 1 1 22 22 LYS HE3 H 1 2.769 0.002 . 1 . . . A 22 LYS HE3 . 25660 1 263 . 1 1 22 22 LYS C C 13 177.538 0.001 . 1 . . . A 22 LYS C . 25660 1 264 . 1 1 22 22 LYS CA C 13 57.749 0.001 . 1 . . . A 22 LYS CA . 25660 1 265 . 1 1 22 22 LYS CB C 13 30.941 0.001 . 1 . . . A 22 LYS CB . 25660 1 266 . 1 1 22 22 LYS CG C 13 24.010 0.001 . 1 . . . A 22 LYS CG . 25660 1 267 . 1 1 22 22 LYS CD C 13 28.870 0.001 . 1 . . . A 22 LYS CD . 25660 1 268 . 1 1 22 22 LYS CE C 13 41.566 0.001 . 1 . . . A 22 LYS CE . 25660 1 269 . 1 1 22 22 LYS N N 15 126.123 0.001 . 1 . . . A 22 LYS N . 25660 1 270 . 1 1 23 23 GLY H H 1 9.078 0.001 . 1 . . . A 23 GLY H . 25660 1 271 . 1 1 23 23 GLY HA2 H 1 3.441 0.001 . 1 . . . A 23 GLY HA2 . 25660 1 272 . 1 1 23 23 GLY HA3 H 1 3.740 0.001 . 1 . . . A 23 GLY HA3 . 25660 1 273 . 1 1 23 23 GLY C C 13 174.531 0.001 . 1 . . . A 23 GLY C . 25660 1 274 . 1 1 23 23 GLY CA C 13 44.906 0.001 . 1 . . . A 23 GLY CA . 25660 1 275 . 1 1 23 23 GLY N N 15 117.177 0.001 . 1 . . . A 23 GLY N . 25660 1 276 . 1 1 24 24 GLY H H 1 7.730 0.001 . 1 . . . A 24 GLY H . 25660 1 277 . 1 1 24 24 GLY HA2 H 1 3.054 0.003 . 1 . . . A 24 GLY HA2 . 25660 1 278 . 1 1 24 24 GLY HA3 H 1 3.713 0.002 . 1 . . . A 24 GLY HA3 . 25660 1 279 . 1 1 24 24 GLY C C 13 172.234 0.001 . 1 . . . A 24 GLY C . 25660 1 280 . 1 1 24 24 GLY CA C 13 44.146 0.001 . 1 . . . A 24 GLY CA . 25660 1 281 . 1 1 24 24 GLY N N 15 107.042 0.001 . 1 . . . A 24 GLY N . 25660 1 282 . 1 1 25 25 LYS H H 1 8.222 0.001 . 1 . . . A 25 LYS H . 25660 1 283 . 1 1 25 25 LYS HA H 1 3.833 0.002 . 1 . . . A 25 LYS HA . 25660 1 284 . 1 1 25 25 LYS HB2 H 1 1.563 0.001 . 1 . . . A 25 LYS HB2 . 25660 1 285 . 1 1 25 25 LYS HB3 H 1 1.379 0.001 . 1 . . . A 25 LYS HB3 . 25660 1 286 . 1 1 25 25 LYS HG2 H 1 1.216 0.001 . 1 . . . A 25 LYS HG2 . 25660 1 287 . 1 1 25 25 LYS HG3 H 1 1.216 0.001 . 1 . . . A 25 LYS HG3 . 25660 1 288 . 1 1 25 25 LYS HD2 H 1 1.451 0.001 . 1 . . . A 25 LYS HD2 . 25660 1 289 . 1 1 25 25 LYS HD3 H 1 1.451 0.001 . 1 . . . A 25 LYS HD3 . 25660 1 290 . 1 1 25 25 LYS HE2 H 1 2.797 0.001 . 1 . . . A 25 LYS HE2 . 25660 1 291 . 1 1 25 25 LYS HE3 H 1 2.797 0.001 . 1 . . . A 25 LYS HE3 . 25660 1 292 . 1 1 25 25 LYS C C 13 178.209 0.001 . 1 . . . A 25 LYS C . 25660 1 293 . 1 1 25 25 LYS CA C 13 55.712 0.001 . 1 . . . A 25 LYS CA . 25660 1 294 . 1 1 25 25 LYS CB C 13 32.861 0.001 . 1 . . . A 25 LYS CB . 25660 1 295 . 1 1 25 25 LYS CG C 13 24.281 0.001 . 1 . . . A 25 LYS CG . 25660 1 296 . 1 1 25 25 LYS CD C 13 28.514 0.001 . 1 . . . A 25 LYS CD . 25660 1 297 . 1 1 25 25 LYS CE C 13 41.714 0.001 . 1 . . . A 25 LYS CE . 25660 1 298 . 1 1 25 25 LYS N N 15 118.452 0.001 . 1 . . . A 25 LYS N . 25660 1 299 . 1 1 26 26 HIS H H 1 8.545 0.002 . 1 . . . A 26 HIS H . 25660 1 300 . 1 1 26 26 HIS HA H 1 4.192 0.001 . 1 . . . A 26 HIS HA . 25660 1 301 . 1 1 26 26 HIS HB2 H 1 2.969 0.001 . 1 . . . A 26 HIS HB2 . 25660 1 302 . 1 1 26 26 HIS HB3 H 1 2.859 0.001 . 1 . . . A 26 HIS HB3 . 25660 1 303 . 1 1 26 26 HIS HD1 H 1 6.948 0.001 . 1 . . . A 26 HIS HD1 . 25660 1 304 . 1 1 26 26 HIS HD2 H 1 6.730 0.003 . 1 . . . A 26 HIS HD2 . 25660 1 305 . 1 1 26 26 HIS C C 13 175.081 0.001 . 1 . . . A 26 HIS C . 25660 1 306 . 1 1 26 26 HIS CA C 13 55.813 0.001 . 1 . . . A 26 HIS CA . 25660 1 307 . 1 1 26 26 HIS CB C 13 30.173 0.001 . 1 . . . A 26 HIS CB . 25660 1 308 . 1 1 26 26 HIS N N 15 122.465 0.001 . 1 . . . A 26 HIS N . 25660 1 309 . 1 1 27 27 LYS H H 1 7.439 0.002 . 1 . . . A 27 LYS H . 25660 1 310 . 1 1 27 27 LYS HA H 1 4.370 0.001 . 1 . . . A 27 LYS HA . 25660 1 311 . 1 1 27 27 LYS HB2 H 1 1.671 0.001 . 1 . . . A 27 LYS HB2 . 25660 1 312 . 1 1 27 27 LYS HB3 H 1 0.964 0.001 . 1 . . . A 27 LYS HB3 . 25660 1 313 . 1 1 27 27 LYS HG2 H 1 0.954 0.001 . 1 . . . A 27 LYS HG2 . 25660 1 314 . 1 1 27 27 LYS HG3 H 1 0.954 0.001 . 1 . . . A 27 LYS HG3 . 25660 1 315 . 1 1 27 27 LYS HD2 H 1 1.235 0.001 . 1 . . . A 27 LYS HD2 . 25660 1 316 . 1 1 27 27 LYS HD3 H 1 1.011 0.001 . 1 . . . A 27 LYS HD3 . 25660 1 317 . 1 1 27 27 LYS HE2 H 1 2.386 0.001 . 1 . . . A 27 LYS HE2 . 25660 1 318 . 1 1 27 27 LYS HE3 H 1 2.386 0.001 . 1 . . . A 27 LYS HE3 . 25660 1 319 . 1 1 27 27 LYS C C 13 175.781 0.001 . 1 . . . A 27 LYS C . 25660 1 320 . 1 1 27 27 LYS CA C 13 55.066 0.001 . 1 . . . A 27 LYS CA . 25660 1 321 . 1 1 27 27 LYS CB C 13 30.731 0.001 . 1 . . . A 27 LYS CB . 25660 1 322 . 1 1 27 27 LYS CG C 13 24.155 0.001 . 1 . . . A 27 LYS CG . 25660 1 323 . 1 1 27 27 LYS CD C 13 29.035 0.001 . 1 . . . A 27 LYS CD . 25660 1 324 . 1 1 27 27 LYS CE C 13 41.341 0.001 . 1 . . . A 27 LYS CE . 25660 1 325 . 1 1 27 27 LYS N N 15 126.571 0.001 . 1 . . . A 27 LYS N . 25660 1 326 . 1 1 28 28 THR HA H 1 4.017 0.001 . 1 . . . A 28 THR HA . 25660 1 327 . 1 1 28 28 THR HB H 1 4.101 0.008 . 1 . . . A 28 THR HB . 25660 1 328 . 1 1 28 28 THR HG21 H 1 1.917 0.003 . 1 . . . A 28 THR HG21 . 25660 1 329 . 1 1 28 28 THR HG22 H 1 1.917 0.003 . 1 . . . A 28 THR HG22 . 25660 1 330 . 1 1 28 28 THR HG23 H 1 1.917 0.003 . 1 . . . A 28 THR HG23 . 25660 1 331 . 1 1 28 28 THR C C 13 174.931 0.001 . 1 . . . A 28 THR C . 25660 1 332 . 1 1 28 28 THR CA C 13 67.083 0.001 . 1 . . . A 28 THR CA . 25660 1 333 . 1 1 28 28 THR CB C 13 69.766 0.001 . 1 . . . A 28 THR CB . 25660 1 334 . 1 1 28 28 THR CG2 C 13 22.205 0.001 . 1 . . . A 28 THR CG2 . 25660 1 335 . 1 1 29 29 GLY H H 1 7.548 0.002 . 1 . . . A 29 GLY H . 25660 1 336 . 1 1 29 29 GLY HA2 H 1 -0.072 0.002 . 1 . . . A 29 GLY HA2 . 25660 1 337 . 1 1 29 29 GLY HA3 H 1 3.704 0.001 . 1 . . . A 29 GLY HA3 . 25660 1 338 . 1 1 29 29 GLY C C 13 169.328 0.001 . 1 . . . A 29 GLY C . 25660 1 339 . 1 1 29 29 GLY CA C 13 40.882 0.001 . 1 . . . A 29 GLY CA . 25660 1 340 . 1 1 29 29 GLY N N 15 106.150 0.001 . 1 . . . A 29 GLY N . 25660 1 341 . 1 1 30 30 PRO HA H 1 3.590 0.001 . 1 . . . A 30 PRO HA . 25660 1 342 . 1 1 30 30 PRO HB2 H 1 1.230 0.001 . 1 . . . A 30 PRO HB2 . 25660 1 343 . 1 1 30 30 PRO HB3 H 1 1.230 0.001 . 1 . . . A 30 PRO HB3 . 25660 1 344 . 1 1 30 30 PRO HG2 H 1 0.733 0.001 . 1 . . . A 30 PRO HG2 . 25660 1 345 . 1 1 30 30 PRO HG3 H 1 0.733 0.001 . 1 . . . A 30 PRO HG3 . 25660 1 346 . 1 1 30 30 PRO HD2 H 1 2.540 0.001 . 1 . . . A 30 PRO HD2 . 25660 1 347 . 1 1 30 30 PRO HD3 H 1 1.516 0.001 . 1 . . . A 30 PRO HD3 . 25660 1 348 . 1 1 30 30 PRO CA C 13 60.269 0.001 . 1 . . . A 30 PRO CA . 25660 1 349 . 1 1 30 30 PRO CB C 13 31.020 0.001 . 1 . . . A 30 PRO CB . 25660 1 350 . 1 1 30 30 PRO CG C 13 26.377 0.001 . 1 . . . A 30 PRO CG . 25660 1 351 . 1 1 30 30 PRO CD C 13 48.500 0.001 . 1 . . . A 30 PRO CD . 25660 1 352 . 1 1 31 31 ASN H H 1 10.198 0.001 . 1 . . . A 31 ASN H . 25660 1 353 . 1 1 31 31 ASN HA H 1 4.023 0.002 . 1 . . . A 31 ASN HA . 25660 1 354 . 1 1 31 31 ASN HB2 H 1 2.013 0.018 . 1 . . . A 31 ASN HB2 . 25660 1 355 . 1 1 31 31 ASN HB3 H 1 1.919 0.002 . 1 . . . A 31 ASN HB3 . 25660 1 356 . 1 1 31 31 ASN HD21 H 1 7.325 0.001 . 1 . . . A 31 ASN HD21 . 25660 1 357 . 1 1 31 31 ASN HD22 H 1 7.924 0.002 . 1 . . . A 31 ASN HD22 . 25660 1 358 . 1 1 31 31 ASN C C 13 176.303 0.001 . 1 . . . A 31 ASN C . 25660 1 359 . 1 1 31 31 ASN CA C 13 54.344 0.001 . 1 . . . A 31 ASN CA . 25660 1 360 . 1 1 31 31 ASN CB C 13 39.785 0.001 . 1 . . . A 31 ASN CB . 25660 1 361 . 1 1 31 31 ASN ND2 N 15 115.086 0.018 . 1 . . . A 31 ASN ND2 . 25660 1 362 . 1 1 32 32 LEU H H 1 7.889 0.002 . 1 . . . A 32 LEU H . 25660 1 363 . 1 1 32 32 LEU HA H 1 3.867 0.005 . 1 . . . A 32 LEU HA . 25660 1 364 . 1 1 32 32 LEU HB2 H 1 1.326 0.002 . 1 . . . A 32 LEU HB2 . 25660 1 365 . 1 1 32 32 LEU HB3 H 1 0.997 0.002 . 1 . . . A 32 LEU HB3 . 25660 1 366 . 1 1 32 32 LEU HG H 1 0.379 0.001 . 1 . . . A 32 LEU HG . 25660 1 367 . 1 1 32 32 LEU HD11 H 1 -0.869 0.004 . 1 . . . A 32 LEU HD11 . 25660 1 368 . 1 1 32 32 LEU HD12 H 1 -0.869 0.004 . 1 . . . A 32 LEU HD12 . 25660 1 369 . 1 1 32 32 LEU HD13 H 1 -0.869 0.004 . 1 . . . A 32 LEU HD13 . 25660 1 370 . 1 1 32 32 LEU HD21 H 1 -0.761 0.002 . 1 . . . A 32 LEU HD21 . 25660 1 371 . 1 1 32 32 LEU HD22 H 1 -0.761 0.002 . 1 . . . A 32 LEU HD22 . 25660 1 372 . 1 1 32 32 LEU HD23 H 1 -0.761 0.002 . 1 . . . A 32 LEU HD23 . 25660 1 373 . 1 1 32 32 LEU C C 13 174.533 0.001 . 1 . . . A 32 LEU C . 25660 1 374 . 1 1 32 32 LEU CA C 13 53.287 0.001 . 1 . . . A 32 LEU CA . 25660 1 375 . 1 1 32 32 LEU CB C 13 42.520 0.001 . 1 . . . A 32 LEU CB . 25660 1 376 . 1 1 32 32 LEU CG C 13 24.726 0.001 . 1 . . . A 32 LEU CG . 25660 1 377 . 1 1 32 32 LEU CD1 C 13 23.361 0.001 . 1 . . . A 32 LEU CD1 . 25660 1 378 . 1 1 32 32 LEU CD2 C 13 20.335 0.001 . 1 . . . A 32 LEU CD2 . 25660 1 379 . 1 1 32 32 LEU N N 15 121.653 0.001 . 1 . . . A 32 LEU N . 25660 1 380 . 1 1 33 33 HIS H H 1 7.445 0.002 . 1 . . . A 33 HIS H . 25660 1 381 . 1 1 33 33 HIS HA H 1 3.707 0.002 . 1 . . . A 33 HIS HA . 25660 1 382 . 1 1 33 33 HIS HB2 H 1 2.822 0.001 . 1 . . . A 33 HIS HB2 . 25660 1 383 . 1 1 33 33 HIS HB3 H 1 2.770 0.002 . 1 . . . A 33 HIS HB3 . 25660 1 384 . 1 1 33 33 HIS HE1 H 1 7.285 0.001 . 1 . . . A 33 HIS HE1 . 25660 1 385 . 1 1 33 33 HIS C C 13 176.992 0.001 . 1 . . . A 33 HIS C . 25660 1 386 . 1 1 33 33 HIS CA C 13 60.491 0.001 . 1 . . . A 33 HIS CA . 25660 1 387 . 1 1 33 33 HIS CB C 13 28.223 0.001 . 1 . . . A 33 HIS CB . 25660 1 388 . 1 1 33 33 HIS N N 15 119.860 0.001 . 1 . . . A 33 HIS N . 25660 1 389 . 1 1 34 34 GLY H H 1 8.763 0.001 . 1 . . . A 34 GLY H . 25660 1 390 . 1 1 34 34 GLY HA2 H 1 3.638 0.001 . 1 . . . A 34 GLY HA2 . 25660 1 391 . 1 1 34 34 GLY HA3 H 1 3.847 0.002 . 1 . . . A 34 GLY HA3 . 25660 1 392 . 1 1 34 34 GLY C C 13 174.473 0.001 . 1 . . . A 34 GLY C . 25660 1 393 . 1 1 34 34 GLY CA C 13 45.713 0.001 . 1 . . . A 34 GLY CA . 25660 1 394 . 1 1 34 34 GLY N N 15 114.645 0.001 . 1 . . . A 34 GLY N . 25660 1 395 . 1 1 35 35 LEU H H 1 7.010 0.002 . 1 . . . A 35 LEU H . 25660 1 396 . 1 1 35 35 LEU HA H 1 3.527 0.001 . 1 . . . A 35 LEU HA . 25660 1 397 . 1 1 35 35 LEU HB2 H 1 2.086 0.008 . 1 . . . A 35 LEU HB2 . 25660 1 398 . 1 1 35 35 LEU HB3 H 1 1.456 0.002 . 1 . . . A 35 LEU HB3 . 25660 1 399 . 1 1 35 35 LEU HG H 1 1.115 0.008 . 1 . . . A 35 LEU HG . 25660 1 400 . 1 1 35 35 LEU HD11 H 1 0.704 0.001 . 1 . . . A 35 LEU HD11 . 25660 1 401 . 1 1 35 35 LEU HD12 H 1 0.704 0.001 . 1 . . . A 35 LEU HD12 . 25660 1 402 . 1 1 35 35 LEU HD13 H 1 0.704 0.001 . 1 . . . A 35 LEU HD13 . 25660 1 403 . 1 1 35 35 LEU HD21 H 1 0.572 0.002 . 1 . . . A 35 LEU HD21 . 25660 1 404 . 1 1 35 35 LEU HD22 H 1 0.572 0.002 . 1 . . . A 35 LEU HD22 . 25660 1 405 . 1 1 35 35 LEU HD23 H 1 0.572 0.002 . 1 . . . A 35 LEU HD23 . 25660 1 406 . 1 1 35 35 LEU C C 13 176.507 0.001 . 1 . . . A 35 LEU C . 25660 1 407 . 1 1 35 35 LEU CA C 13 57.459 0.001 . 1 . . . A 35 LEU CA . 25660 1 408 . 1 1 35 35 LEU CB C 13 43.808 0.001 . 1 . . . A 35 LEU CB . 25660 1 409 . 1 1 35 35 LEU CG C 13 26.652 0.001 . 1 . . . A 35 LEU CG . 25660 1 410 . 1 1 35 35 LEU CD1 C 13 26.583 0.001 . 1 . . . A 35 LEU CD1 . 25660 1 411 . 1 1 35 35 LEU CD2 C 13 23.869 0.001 . 1 . . . A 35 LEU CD2 . 25660 1 412 . 1 1 35 35 LEU N N 15 117.774 0.001 . 1 . . . A 35 LEU N . 25660 1 413 . 1 1 36 36 PHE H H 1 8.694 0.001 . 1 . . . A 36 PHE H . 25660 1 414 . 1 1 36 36 PHE HA H 1 3.848 0.001 . 1 . . . A 36 PHE HA . 25660 1 415 . 1 1 36 36 PHE HB2 H 1 3.185 0.001 . 1 . . . A 36 PHE HB2 . 25660 1 416 . 1 1 36 36 PHE HB3 H 1 2.770 0.001 . 1 . . . A 36 PHE HB3 . 25660 1 417 . 1 1 36 36 PHE HD1 H 1 7.305 0.001 . 1 . . . A 36 PHE HD1 . 25660 1 418 . 1 1 36 36 PHE HD2 H 1 7.305 0.001 . 1 . . . A 36 PHE HD2 . 25660 1 419 . 1 1 36 36 PHE HE1 H 1 6.773 0.001 . 1 . . . A 36 PHE HE1 . 25660 1 420 . 1 1 36 36 PHE HE2 H 1 6.773 0.001 . 1 . . . A 36 PHE HE2 . 25660 1 421 . 1 1 36 36 PHE C C 13 176.553 0.001 . 1 . . . A 36 PHE C . 25660 1 422 . 1 1 36 36 PHE CA C 13 59.702 0.001 . 1 . . . A 36 PHE CA . 25660 1 423 . 1 1 36 36 PHE CB C 13 36.223 0.001 . 1 . . . A 36 PHE CB . 25660 1 424 . 1 1 36 36 PHE N N 15 113.600 0.001 . 1 . . . A 36 PHE N . 25660 1 425 . 1 1 37 37 GLY H H 1 8.839 0.001 . 1 . . . A 37 GLY H . 25660 1 426 . 1 1 37 37 GLY HA2 H 1 3.432 0.001 . 1 . . . A 37 GLY HA2 . 25660 1 427 . 1 1 37 37 GLY HA3 H 1 4.428 0.001 . 1 . . . A 37 GLY HA3 . 25660 1 428 . 1 1 37 37 GLY C C 13 173.382 0.001 . 1 . . . A 37 GLY C . 25660 1 429 . 1 1 37 37 GLY CA C 13 44.455 0.001 . 1 . . . A 37 GLY CA . 25660 1 430 . 1 1 37 37 GLY N N 15 112.857 0.001 . 1 . . . A 37 GLY N . 25660 1 431 . 1 1 38 38 ARG H H 1 8.215 0.001 . 1 . . . A 38 ARG H . 25660 1 432 . 1 1 38 38 ARG HA H 1 4.449 0.001 . 1 . . . A 38 ARG HA . 25660 1 433 . 1 1 38 38 ARG HB2 H 1 2.084 0.001 . 1 . . . A 38 ARG HB2 . 25660 1 434 . 1 1 38 38 ARG HB3 H 1 2.084 0.001 . 1 . . . A 38 ARG HB3 . 25660 1 435 . 1 1 38 38 ARG HG2 H 1 2.143 0.001 . 1 . . . A 38 ARG HG2 . 25660 1 436 . 1 1 38 38 ARG HG3 H 1 1.833 0.001 . 1 . . . A 38 ARG HG3 . 25660 1 437 . 1 1 38 38 ARG HD2 H 1 3.169 0.001 . 1 . . . A 38 ARG HD2 . 25660 1 438 . 1 1 38 38 ARG HD3 H 1 3.080 0.001 . 1 . . . A 38 ARG HD3 . 25660 1 439 . 1 1 38 38 ARG HE H 1 6.230 0.001 . 1 . . . A 38 ARG HE . 25660 1 440 . 1 1 38 38 ARG C C 13 174.415 0.001 . 1 . . . A 38 ARG C . 25660 1 441 . 1 1 38 38 ARG CA C 13 55.764 0.001 . 1 . . . A 38 ARG CA . 25660 1 442 . 1 1 38 38 ARG CB C 13 32.411 0.001 . 1 . . . A 38 ARG CB . 25660 1 443 . 1 1 38 38 ARG CG C 13 26.072 0.001 . 1 . . . A 38 ARG CG . 25660 1 444 . 1 1 38 38 ARG CD C 13 45.037 0.001 . 1 . . . A 38 ARG CD . 25660 1 445 . 1 1 38 38 ARG N N 15 124.035 0.001 . 1 . . . A 38 ARG N . 25660 1 446 . 1 1 39 39 LYS H H 1 8.147 0.002 . 1 . . . A 39 LYS H . 25660 1 447 . 1 1 39 39 LYS HA H 1 4.847 0.001 . 1 . . . A 39 LYS HA . 25660 1 448 . 1 1 39 39 LYS HB2 H 1 1.670 0.001 . 1 . . . A 39 LYS HB2 . 25660 1 449 . 1 1 39 39 LYS HB3 H 1 1.475 0.001 . 1 . . . A 39 LYS HB3 . 25660 1 450 . 1 1 39 39 LYS HG2 H 1 1.322 0.001 . 1 . . . A 39 LYS HG2 . 25660 1 451 . 1 1 39 39 LYS HG3 H 1 1.322 0.001 . 1 . . . A 39 LYS HG3 . 25660 1 452 . 1 1 39 39 LYS HD2 H 1 1.503 0.001 . 1 . . . A 39 LYS HD2 . 25660 1 453 . 1 1 39 39 LYS HD3 H 1 1.503 0.001 . 1 . . . A 39 LYS HD3 . 25660 1 454 . 1 1 39 39 LYS HE2 H 1 2.799 0.002 . 1 . . . A 39 LYS HE2 . 25660 1 455 . 1 1 39 39 LYS HE3 H 1 2.799 0.002 . 1 . . . A 39 LYS HE3 . 25660 1 456 . 1 1 39 39 LYS C C 13 172.219 0.001 . 1 . . . A 39 LYS C . 25660 1 457 . 1 1 39 39 LYS CA C 13 55.199 0.001 . 1 . . . A 39 LYS CA . 25660 1 458 . 1 1 39 39 LYS CB C 13 33.682 0.001 . 1 . . . A 39 LYS CB . 25660 1 459 . 1 1 39 39 LYS CG C 13 25.303 0.001 . 1 . . . A 39 LYS CG . 25660 1 460 . 1 1 39 39 LYS CD C 13 29.200 0.001 . 1 . . . A 39 LYS CD . 25660 1 461 . 1 1 39 39 LYS CE C 13 41.608 0.001 . 1 . . . A 39 LYS CE . 25660 1 462 . 1 1 39 39 LYS N N 15 123.290 0.001 . 1 . . . A 39 LYS N . 25660 1 463 . 1 1 40 40 THR H H 1 7.804 0.003 . 1 . . . A 40 THR H . 25660 1 464 . 1 1 40 40 THR HA H 1 4.463 0.002 . 1 . . . A 40 THR HA . 25660 1 465 . 1 1 40 40 THR HB H 1 4.214 0.001 . 1 . . . A 40 THR HB . 25660 1 466 . 1 1 40 40 THR HG21 H 1 0.825 0.003 . 1 . . . A 40 THR HG21 . 25660 1 467 . 1 1 40 40 THR HG22 H 1 0.825 0.003 . 1 . . . A 40 THR HG22 . 25660 1 468 . 1 1 40 40 THR HG23 H 1 0.825 0.003 . 1 . . . A 40 THR HG23 . 25660 1 469 . 1 1 40 40 THR C C 13 175.638 0.001 . 1 . . . A 40 THR C . 25660 1 470 . 1 1 40 40 THR CA C 13 61.920 0.001 . 1 . . . A 40 THR CA . 25660 1 471 . 1 1 40 40 THR CB C 13 68.539 0.001 . 1 . . . A 40 THR CB . 25660 1 472 . 1 1 40 40 THR CG2 C 13 22.233 0.001 . 1 . . . A 40 THR CG2 . 25660 1 473 . 1 1 40 40 THR N N 15 113.158 0.001 . 1 . . . A 40 THR N . 25660 1 474 . 1 1 41 41 GLY H H 1 9.040 0.007 . 1 . . . A 41 GLY H . 25660 1 475 . 1 1 41 41 GLY HA2 H 1 3.591 0.001 . 1 . . . A 41 GLY HA2 . 25660 1 476 . 1 1 41 41 GLY HA3 H 1 3.700 0.001 . 1 . . . A 41 GLY HA3 . 25660 1 477 . 1 1 41 41 GLY C C 13 174.720 0.001 . 1 . . . A 41 GLY C . 25660 1 478 . 1 1 41 41 GLY CA C 13 46.409 0.001 . 1 . . . A 41 GLY CA . 25660 1 479 . 1 1 41 41 GLY N N 15 111.811 0.001 . 1 . . . A 41 GLY N . 25660 1 480 . 1 1 42 42 GLN H H 1 8.084 0.001 . 1 . . . A 42 GLN H . 25660 1 481 . 1 1 42 42 GLN HA H 1 4.354 0.001 . 1 . . . A 42 GLN HA . 25660 1 482 . 1 1 42 42 GLN HB2 H 1 2.181 0.001 . 1 . . . A 42 GLN HB2 . 25660 1 483 . 1 1 42 42 GLN HB3 H 1 1.832 0.001 . 1 . . . A 42 GLN HB3 . 25660 1 484 . 1 1 42 42 GLN HG2 H 1 2.206 0.001 . 1 . . . A 42 GLN HG2 . 25660 1 485 . 1 1 42 42 GLN HG3 H 1 2.145 0.001 . 1 . . . A 42 GLN HG3 . 25660 1 486 . 1 1 42 42 GLN HE21 H 1 6.783 0.001 . 1 . . . A 42 GLN HE21 . 25660 1 487 . 1 1 42 42 GLN HE22 H 1 7.470 0.001 . 1 . . . A 42 GLN HE22 . 25660 1 488 . 1 1 42 42 GLN C C 13 175.152 0.001 . 1 . . . A 42 GLN C . 25660 1 489 . 1 1 42 42 GLN CA C 13 54.615 0.001 . 1 . . . A 42 GLN CA . 25660 1 490 . 1 1 42 42 GLN CB C 13 28.977 0.001 . 1 . . . A 42 GLN CB . 25660 1 491 . 1 1 42 42 GLN CG C 13 33.733 0.001 . 1 . . . A 42 GLN CG . 25660 1 492 . 1 1 42 42 GLN N N 15 117.180 0.001 . 1 . . . A 42 GLN N . 25660 1 493 . 1 1 42 42 GLN NE2 N 15 112.579 0.001 . 1 . . . A 42 GLN NE2 . 25660 1 494 . 1 1 43 43 ALA H H 1 8.063 0.002 . 1 . . . A 43 ALA H . 25660 1 495 . 1 1 43 43 ALA HA H 1 4.536 0.001 . 1 . . . A 43 ALA HA . 25660 1 496 . 1 1 43 43 ALA HB1 H 1 1.290 0.001 . 1 . . . A 43 ALA HB1 . 25660 1 497 . 1 1 43 43 ALA HB2 H 1 1.290 0.001 . 1 . . . A 43 ALA HB2 . 25660 1 498 . 1 1 43 43 ALA HB3 H 1 1.290 0.001 . 1 . . . A 43 ALA HB3 . 25660 1 499 . 1 1 43 43 ALA C C 13 175.308 0.001 . 1 . . . A 43 ALA C . 25660 1 500 . 1 1 43 43 ALA CA C 13 49.991 0.001 . 1 . . . A 43 ALA CA . 25660 1 501 . 1 1 43 43 ALA CB C 13 18.488 0.001 . 1 . . . A 43 ALA CB . 25660 1 502 . 1 1 43 43 ALA N N 15 125.825 0.001 . 1 . . . A 43 ALA N . 25660 1 503 . 1 1 44 44 PRO HA H 1 4.356 0.001 . 1 . . . A 44 PRO HA . 25660 1 504 . 1 1 44 44 PRO HB2 H 1 1.870 0.001 . 1 . . . A 44 PRO HB2 . 25660 1 505 . 1 1 44 44 PRO HB3 H 1 2.147 0.001 . 1 . . . A 44 PRO HB3 . 25660 1 506 . 1 1 44 44 PRO HG2 H 1 1.934 0.001 . 1 . . . A 44 PRO HG2 . 25660 1 507 . 1 1 44 44 PRO HG3 H 1 2.064 0.001 . 1 . . . A 44 PRO HG3 . 25660 1 508 . 1 1 44 44 PRO HD2 H 1 3.658 0.001 . 1 . . . A 44 PRO HD2 . 25660 1 509 . 1 1 44 44 PRO HD3 H 1 3.949 0.001 . 1 . . . A 44 PRO HD3 . 25660 1 510 . 1 1 44 44 PRO C C 13 178.294 0.001 . 1 . . . A 44 PRO C . 25660 1 511 . 1 1 44 44 PRO CA C 13 63.456 0.001 . 1 . . . A 44 PRO CA . 25660 1 512 . 1 1 44 44 PRO CB C 13 31.514 0.001 . 1 . . . A 44 PRO CB . 25660 1 513 . 1 1 44 44 PRO CG C 13 27.383 0.001 . 1 . . . A 44 PRO CG . 25660 1 514 . 1 1 44 44 PRO CD C 13 50.659 0.001 . 1 . . . A 44 PRO CD . 25660 1 515 . 1 1 45 45 GLY H H 1 8.831 0.001 . 1 . . . A 45 GLY H . 25660 1 516 . 1 1 45 45 GLY HA2 H 1 3.723 0.001 . 1 . . . A 45 GLY HA2 . 25660 1 517 . 1 1 45 45 GLY HA3 H 1 4.098 0.001 . 1 . . . A 45 GLY HA3 . 25660 1 518 . 1 1 45 45 GLY C C 13 173.301 0.001 . 1 . . . A 45 GLY C . 25660 1 519 . 1 1 45 45 GLY CA C 13 45.350 0.001 . 1 . . . A 45 GLY CA . 25660 1 520 . 1 1 45 45 GLY N N 15 112.024 0.001 . 1 . . . A 45 GLY N . 25660 1 521 . 1 1 46 46 TYR H H 1 7.661 0.001 . 1 . . . A 46 TYR H . 25660 1 522 . 1 1 46 46 TYR HA H 1 4.192 0.001 . 1 . . . A 46 TYR HA . 25660 1 523 . 1 1 46 46 TYR HB2 H 1 2.720 0.001 . 1 . . . A 46 TYR HB2 . 25660 1 524 . 1 1 46 46 TYR HB3 H 1 2.720 0.001 . 1 . . . A 46 TYR HB3 . 25660 1 525 . 1 1 46 46 TYR HD1 H 1 6.744 0.001 . 1 . . . A 46 TYR HD1 . 25660 1 526 . 1 1 46 46 TYR HD2 H 1 6.744 0.001 . 1 . . . A 46 TYR HD2 . 25660 1 527 . 1 1 46 46 TYR HE1 H 1 6.704 0.001 . 1 . . . A 46 TYR HE1 . 25660 1 528 . 1 1 46 46 TYR HE2 H 1 6.704 0.001 . 1 . . . A 46 TYR HE2 . 25660 1 529 . 1 1 46 46 TYR C C 13 174.910 0.001 . 1 . . . A 46 TYR C . 25660 1 530 . 1 1 46 46 TYR CA C 13 57.515 0.001 . 1 . . . A 46 TYR CA . 25660 1 531 . 1 1 46 46 TYR CB C 13 39.539 0.001 . 1 . . . A 46 TYR CB . 25660 1 532 . 1 1 46 46 TYR N N 15 120.307 0.001 . 1 . . . A 46 TYR N . 25660 1 533 . 1 1 47 47 SER H H 1 6.579 0.001 . 1 . . . A 47 SER H . 25660 1 534 . 1 1 47 47 SER HA H 1 4.151 0.001 . 1 . . . A 47 SER HA . 25660 1 535 . 1 1 47 47 SER HB2 H 1 3.486 0.001 . 1 . . . A 47 SER HB2 . 25660 1 536 . 1 1 47 47 SER HB3 H 1 3.486 0.001 . 1 . . . A 47 SER HB3 . 25660 1 537 . 1 1 48 48 CMF HD H 1 7.206 0.001 . 1 . . . . 48 CMF QD . 25660 1 538 . 1 1 48 48 CMF HE H 1 7.165 0.001 . 1 . . . . 48 CMF QE . 25660 1 539 . 1 1 49 49 THR HA H 1 4.330 0.001 . 1 . . . A 49 THR HA . 25660 1 540 . 1 1 49 49 THR HB H 1 4.445 0.001 . 1 . . . A 49 THR HB . 25660 1 541 . 1 1 49 49 THR HG21 H 1 1.377 0.001 . 1 . . . A 49 THR HG21 . 25660 1 542 . 1 1 49 49 THR HG22 H 1 1.377 0.001 . 1 . . . A 49 THR HG22 . 25660 1 543 . 1 1 49 49 THR HG23 H 1 1.377 0.001 . 1 . . . A 49 THR HG23 . 25660 1 544 . 1 1 49 49 THR C C 13 175.235 0.001 . 1 . . . A 49 THR C . 25660 1 545 . 1 1 49 49 THR CA C 13 61.555 0.001 . 1 . . . A 49 THR CA . 25660 1 546 . 1 1 49 49 THR CB C 13 70.660 0.001 . 1 . . . A 49 THR CB . 25660 1 547 . 1 1 49 49 THR CG2 C 13 21.696 0.001 . 1 . . . A 49 THR CG2 . 25660 1 548 . 1 1 50 50 ALA H H 1 8.507 0.001 . 1 . . . A 50 ALA H . 25660 1 549 . 1 1 50 50 ALA HA H 1 4.166 0.001 . 1 . . . A 50 ALA HA . 25660 1 550 . 1 1 50 50 ALA HB1 H 1 1.360 0.002 . 1 . . . A 50 ALA HB1 . 25660 1 551 . 1 1 50 50 ALA HB2 H 1 1.360 0.002 . 1 . . . A 50 ALA HB2 . 25660 1 552 . 1 1 50 50 ALA HB3 H 1 1.360 0.002 . 1 . . . A 50 ALA HB3 . 25660 1 553 . 1 1 50 50 ALA C C 13 178.430 0.001 . 1 . . . A 50 ALA C . 25660 1 554 . 1 1 50 50 ALA CA C 13 53.813 0.001 . 1 . . . A 50 ALA CA . 25660 1 555 . 1 1 50 50 ALA CB C 13 17.942 0.001 . 1 . . . A 50 ALA CB . 25660 1 556 . 1 1 50 50 ALA N N 15 125.381 0.001 . 1 . . . A 50 ALA N . 25660 1 557 . 1 1 51 51 ALA HA H 1 3.993 0.001 . 1 . . . A 51 ALA HA . 25660 1 558 . 1 1 51 51 ALA HB1 H 1 1.253 0.001 . 1 . . . A 51 ALA HB1 . 25660 1 559 . 1 1 51 51 ALA HB2 H 1 1.253 0.001 . 1 . . . A 51 ALA HB2 . 25660 1 560 . 1 1 51 51 ALA HB3 H 1 1.253 0.001 . 1 . . . A 51 ALA HB3 . 25660 1 561 . 1 1 51 51 ALA C C 13 178.634 0.001 . 1 . . . A 51 ALA C . 25660 1 562 . 1 1 51 51 ALA CA C 13 53.932 0.001 . 1 . . . A 51 ALA CA . 25660 1 563 . 1 1 51 51 ALA CB C 13 18.249 0.001 . 1 . . . A 51 ALA CB . 25660 1 564 . 1 1 52 52 ASN H H 1 8.286 0.001 . 1 . . . A 52 ASN H . 25660 1 565 . 1 1 52 52 ASN HA H 1 4.329 0.001 . 1 . . . A 52 ASN HA . 25660 1 566 . 1 1 52 52 ASN HB2 H 1 2.949 0.002 . 1 . . . A 52 ASN HB2 . 25660 1 567 . 1 1 52 52 ASN HB3 H 1 2.825 0.001 . 1 . . . A 52 ASN HB3 . 25660 1 568 . 1 1 52 52 ASN C C 13 176.255 0.001 . 1 . . . A 52 ASN C . 25660 1 569 . 1 1 52 52 ASN CA C 13 55.769 0.001 . 1 . . . A 52 ASN CA . 25660 1 570 . 1 1 52 52 ASN CB C 13 39.253 0.001 . 1 . . . A 52 ASN CB . 25660 1 571 . 1 1 52 52 ASN N N 15 117.178 0.001 . 1 . . . A 52 ASN N . 25660 1 572 . 1 1 53 53 LYS H H 1 8.152 0.001 . 1 . . . A 53 LYS H . 25660 1 573 . 1 1 53 53 LYS HA H 1 3.728 0.001 . 1 . . . A 53 LYS HA . 25660 1 574 . 1 1 53 53 LYS HB2 H 1 1.813 0.001 . 1 . . . A 53 LYS HB2 . 25660 1 575 . 1 1 53 53 LYS HB3 H 1 1.742 0.002 . 1 . . . A 53 LYS HB3 . 25660 1 576 . 1 1 53 53 LYS HG2 H 1 1.444 0.001 . 1 . . . A 53 LYS HG2 . 25660 1 577 . 1 1 53 53 LYS HG3 H 1 1.444 0.001 . 1 . . . A 53 LYS HG3 . 25660 1 578 . 1 1 53 53 LYS HD2 H 1 1.600 0.001 . 1 . . . A 53 LYS HD2 . 25660 1 579 . 1 1 53 53 LYS HD3 H 1 1.600 0.001 . 1 . . . A 53 LYS HD3 . 25660 1 580 . 1 1 53 53 LYS HE2 H 1 2.839 0.001 . 1 . . . A 53 LYS HE2 . 25660 1 581 . 1 1 53 53 LYS HE3 H 1 2.839 0.001 . 1 . . . A 53 LYS HE3 . 25660 1 582 . 1 1 53 53 LYS C C 13 177.676 0.001 . 1 . . . A 53 LYS C . 25660 1 583 . 1 1 53 53 LYS CA C 13 58.402 0.001 . 1 . . . A 53 LYS CA . 25660 1 584 . 1 1 53 53 LYS CB C 13 32.296 0.001 . 1 . . . A 53 LYS CB . 25660 1 585 . 1 1 53 53 LYS CG C 13 24.108 0.001 . 1 . . . A 53 LYS CG . 25660 1 586 . 1 1 53 53 LYS CD C 13 29.089 0.001 . 1 . . . A 53 LYS CD . 25660 1 587 . 1 1 53 53 LYS CE C 13 41.778 0.001 . 1 . . . A 53 LYS CE . 25660 1 588 . 1 1 53 53 LYS N N 15 120.164 0.001 . 1 . . . A 53 LYS N . 25660 1 589 . 1 1 54 54 ASN H H 1 8.553 0.001 . 1 . . . A 54 ASN H . 25660 1 590 . 1 1 54 54 ASN HA H 1 4.389 0.001 . 1 . . . A 54 ASN HA . 25660 1 591 . 1 1 54 54 ASN HB2 H 1 2.685 0.001 . 1 . . . A 54 ASN HB2 . 25660 1 592 . 1 1 54 54 ASN HB3 H 1 2.685 0.001 . 1 . . . A 54 ASN HB3 . 25660 1 593 . 1 1 54 54 ASN HD21 H 1 6.854 0.001 . 1 . . . A 54 ASN HD21 . 25660 1 594 . 1 1 54 54 ASN HD22 H 1 7.423 0.001 . 1 . . . A 54 ASN HD22 . 25660 1 595 . 1 1 54 54 ASN C C 13 175.501 0.001 . 1 . . . A 54 ASN C . 25660 1 596 . 1 1 54 54 ASN CA C 13 53.488 0.001 . 1 . . . A 54 ASN CA . 25660 1 597 . 1 1 54 54 ASN CB C 13 38.101 0.001 . 1 . . . A 54 ASN CB . 25660 1 598 . 1 1 54 54 ASN N N 15 116.286 0.001 . 1 . . . A 54 ASN N . 25660 1 599 . 1 1 54 54 ASN ND2 N 15 111.964 0.001 . 1 . . . A 54 ASN ND2 . 25660 1 600 . 1 1 55 55 LYS H H 1 7.634 0.001 . 1 . . . A 55 LYS H . 25660 1 601 . 1 1 55 55 LYS HA H 1 4.032 0.002 . 1 . . . A 55 LYS HA . 25660 1 602 . 1 1 55 55 LYS HB2 H 1 1.858 0.001 . 1 . . . A 55 LYS HB2 . 25660 1 603 . 1 1 55 55 LYS HB3 H 1 1.646 0.001 . 1 . . . A 55 LYS HB3 . 25660 1 604 . 1 1 55 55 LYS HG2 H 1 1.516 0.001 . 1 . . . A 55 LYS HG2 . 25660 1 605 . 1 1 55 55 LYS HG3 H 1 1.516 0.001 . 1 . . . A 55 LYS HG3 . 25660 1 606 . 1 1 55 55 LYS C C 13 177.422 0.001 . 1 . . . A 55 LYS C . 25660 1 607 . 1 1 55 55 LYS CA C 13 56.818 0.001 . 1 . . . A 55 LYS CA . 25660 1 608 . 1 1 55 55 LYS CB C 13 31.536 0.001 . 1 . . . A 55 LYS CB . 25660 1 609 . 1 1 55 55 LYS CG C 13 24.386 0.001 . 1 . . . A 55 LYS CG . 25660 1 610 . 1 1 55 55 LYS CD C 13 28.097 0.001 . 1 . . . A 55 LYS CD . 25660 1 611 . 1 1 55 55 LYS N N 15 121.354 0.001 . 1 . . . A 55 LYS N . 25660 1 612 . 1 1 56 56 GLY HA2 H 1 3.748 0.001 . 1 . . . A 56 GLY HA2 . 25660 1 613 . 1 1 56 56 GLY HA3 H 1 3.637 0.001 . 1 . . . A 56 GLY HA3 . 25660 1 614 . 1 1 56 56 GLY CA C 13 46.052 0.001 . 1 . . . A 56 GLY CA . 25660 1 615 . 1 1 57 57 ILE HA H 1 4.042 0.001 . 1 . . . A 57 ILE HA . 25660 1 616 . 1 1 57 57 ILE HB H 1 1.471 0.001 . 1 . . . A 57 ILE HB . 25660 1 617 . 1 1 57 57 ILE HG12 H 1 0.752 0.005 . 1 . . . A 57 ILE HG12 . 25660 1 618 . 1 1 57 57 ILE HG13 H 1 0.806 0.001 . 1 . . . A 57 ILE HG13 . 25660 1 619 . 1 1 57 57 ILE HG21 H 1 0.306 0.001 . 1 . . . A 57 ILE HG21 . 25660 1 620 . 1 1 57 57 ILE HG22 H 1 0.306 0.001 . 1 . . . A 57 ILE HG22 . 25660 1 621 . 1 1 57 57 ILE HG23 H 1 0.306 0.001 . 1 . . . A 57 ILE HG23 . 25660 1 622 . 1 1 57 57 ILE HD11 H 1 -0.363 0.001 . 1 . . . A 57 ILE HD11 . 25660 1 623 . 1 1 57 57 ILE HD12 H 1 -0.363 0.001 . 1 . . . A 57 ILE HD12 . 25660 1 624 . 1 1 57 57 ILE HD13 H 1 -0.363 0.001 . 1 . . . A 57 ILE HD13 . 25660 1 625 . 1 1 57 57 ILE C C 13 173.923 0.001 . 1 . . . A 57 ILE C . 25660 1 626 . 1 1 57 57 ILE CA C 13 58.621 0.001 . 1 . . . A 57 ILE CA . 25660 1 627 . 1 1 57 57 ILE CB C 13 38.366 0.001 . 1 . . . A 57 ILE CB . 25660 1 628 . 1 1 57 57 ILE CG1 C 13 27.181 0.001 . 1 . . . A 57 ILE CG1 . 25660 1 629 . 1 1 57 57 ILE CG2 C 13 17.095 0.001 . 1 . . . A 57 ILE CG2 . 25660 1 630 . 1 1 57 57 ILE CD1 C 13 12.910 0.001 . 1 . . . A 57 ILE CD1 . 25660 1 631 . 1 1 58 58 ILE H H 1 7.988 0.002 . 1 . . . A 58 ILE H . 25660 1 632 . 1 1 58 58 ILE HA H 1 4.082 0.001 . 1 . . . A 58 ILE HA . 25660 1 633 . 1 1 58 58 ILE HB H 1 1.491 0.001 . 1 . . . A 58 ILE HB . 25660 1 634 . 1 1 58 58 ILE HG12 H 1 1.351 0.001 . 1 . . . A 58 ILE HG12 . 25660 1 635 . 1 1 58 58 ILE HG13 H 1 0.834 0.003 . 1 . . . A 58 ILE HG13 . 25660 1 636 . 1 1 58 58 ILE HG21 H 1 0.613 0.002 . 1 . . . A 58 ILE HG21 . 25660 1 637 . 1 1 58 58 ILE HG22 H 1 0.613 0.002 . 1 . . . A 58 ILE HG22 . 25660 1 638 . 1 1 58 58 ILE HG23 H 1 0.613 0.002 . 1 . . . A 58 ILE HG23 . 25660 1 639 . 1 1 58 58 ILE HD11 H 1 0.616 0.001 . 1 . . . A 58 ILE HD11 . 25660 1 640 . 1 1 58 58 ILE HD12 H 1 0.616 0.001 . 1 . . . A 58 ILE HD12 . 25660 1 641 . 1 1 58 58 ILE HD13 H 1 0.616 0.001 . 1 . . . A 58 ILE HD13 . 25660 1 642 . 1 1 58 58 ILE C C 13 177.495 0.001 . 1 . . . A 58 ILE C . 25660 1 643 . 1 1 58 58 ILE CA C 13 58.867 0.001 . 1 . . . A 58 ILE CA . 25660 1 644 . 1 1 58 58 ILE CB C 13 38.504 0.001 . 1 . . . A 58 ILE CB . 25660 1 645 . 1 1 58 58 ILE CG1 C 13 27.350 0.001 . 1 . . . A 58 ILE CG1 . 25660 1 646 . 1 1 58 58 ILE CG2 C 13 17.084 0.001 . 1 . . . A 58 ILE CG2 . 25660 1 647 . 1 1 58 58 ILE CD1 C 13 12.387 0.001 . 1 . . . A 58 ILE CD1 . 25660 1 648 . 1 1 58 58 ILE N N 15 121.053 0.001 . 1 . . . A 58 ILE N . 25660 1 649 . 1 1 59 59 TRP H H 1 8.931 0.001 . 1 . . . A 59 TRP H . 25660 1 650 . 1 1 59 59 TRP HA H 1 4.829 0.003 . 1 . . . A 59 TRP HA . 25660 1 651 . 1 1 59 59 TRP HB2 H 1 3.739 0.005 . 1 . . . A 59 TRP HB2 . 25660 1 652 . 1 1 59 59 TRP HB3 H 1 2.438 0.001 . 1 . . . A 59 TRP HB3 . 25660 1 653 . 1 1 59 59 TRP HD1 H 1 6.889 0.001 . 1 . . . A 59 TRP HD1 . 25660 1 654 . 1 1 59 59 TRP HE1 H 1 10.179 0.001 . 1 . . . A 59 TRP HE1 . 25660 1 655 . 1 1 59 59 TRP HE3 H 1 7.472 0.005 . 1 . . . A 59 TRP HE3 . 25660 1 656 . 1 1 59 59 TRP HZ2 H 1 6.956 0.002 . 1 . . . A 59 TRP HZ2 . 25660 1 657 . 1 1 59 59 TRP HZ3 H 1 6.532 0.004 . 1 . . . A 59 TRP HZ3 . 25660 1 658 . 1 1 59 59 TRP HH2 H 1 5.578 0.003 . 1 . . . A 59 TRP HH2 . 25660 1 659 . 1 1 59 59 TRP C C 13 175.793 0.001 . 1 . . . A 59 TRP C . 25660 1 660 . 1 1 59 59 TRP CA C 13 57.229 0.001 . 1 . . . A 59 TRP CA . 25660 1 661 . 1 1 59 59 TRP CB C 13 29.908 0.001 . 1 . . . A 59 TRP CB . 25660 1 662 . 1 1 59 59 TRP N N 15 130.896 0.006 . 1 . . . A 59 TRP N . 25660 1 663 . 1 1 59 59 TRP NE1 N 15 127.918 0.001 . 1 . . . A 59 TRP NE1 . 25660 1 664 . 1 1 60 60 GLY H H 1 7.839 0.002 . 1 . . . A 60 GLY H . 25660 1 665 . 1 1 60 60 GLY HA2 H 1 3.832 0.005 . 1 . . . A 60 GLY HA2 . 25660 1 666 . 1 1 60 60 GLY HA3 H 1 4.110 0.001 . 1 . . . A 60 GLY HA3 . 25660 1 667 . 1 1 60 60 GLY C C 13 171.636 0.001 . 1 . . . A 60 GLY C . 25660 1 668 . 1 1 60 60 GLY CA C 13 44.214 0.001 . 1 . . . A 60 GLY CA . 25660 1 669 . 1 1 60 60 GLY N N 15 111.218 0.001 . 1 . . . A 60 GLY N . 25660 1 670 . 1 1 61 61 GLU H H 1 9.619 0.003 . 1 . . . A 61 GLU H . 25660 1 671 . 1 1 61 61 GLU HA H 1 3.858 0.001 . 1 . . . A 61 GLU HA . 25660 1 672 . 1 1 61 61 GLU HB2 H 1 2.113 0.003 . 1 . . . A 61 GLU HB2 . 25660 1 673 . 1 1 61 61 GLU HB3 H 1 2.113 0.003 . 1 . . . A 61 GLU HB3 . 25660 1 674 . 1 1 61 61 GLU HG2 H 1 2.376 0.003 . 1 . . . A 61 GLU HG2 . 25660 1 675 . 1 1 61 61 GLU HG3 H 1 2.306 0.001 . 1 . . . A 61 GLU HG3 . 25660 1 676 . 1 1 61 61 GLU C C 13 177.011 0.001 . 1 . . . A 61 GLU C . 25660 1 677 . 1 1 61 61 GLU CA C 13 62.088 0.001 . 1 . . . A 61 GLU CA . 25660 1 678 . 1 1 61 61 GLU CB C 13 29.364 0.001 . 1 . . . A 61 GLU CB . 25660 1 679 . 1 1 61 61 GLU CG C 13 37.068 0.001 . 1 . . . A 61 GLU CG . 25660 1 680 . 1 1 61 61 GLU N N 15 120.606 0.001 . 1 . . . A 61 GLU N . 25660 1 681 . 1 1 62 62 ASP H H 1 8.396 0.001 . 1 . . . A 62 ASP H . 25660 1 682 . 1 1 62 62 ASP HA H 1 4.334 0.001 . 1 . . . A 62 ASP HA . 25660 1 683 . 1 1 62 62 ASP HB2 H 1 2.705 0.001 . 1 . . . A 62 ASP HB2 . 25660 1 684 . 1 1 62 62 ASP HB3 H 1 2.626 0.001 . 1 . . . A 62 ASP HB3 . 25660 1 685 . 1 1 62 62 ASP C C 13 179.228 0.001 . 1 . . . A 62 ASP C . 25660 1 686 . 1 1 62 62 ASP CA C 13 57.208 0.001 . 1 . . . A 62 ASP CA . 25660 1 687 . 1 1 62 62 ASP CB C 13 39.477 0.001 . 1 . . . A 62 ASP CB . 25660 1 688 . 1 1 62 62 ASP N N 15 114.943 0.001 . 1 . . . A 62 ASP N . 25660 1 689 . 1 1 63 63 THR H H 1 8.246 0.002 . 1 . . . A 63 THR H . 25660 1 690 . 1 1 63 63 THR HA H 1 4.116 0.001 . 1 . . . A 63 THR HA . 25660 1 691 . 1 1 63 63 THR HB H 1 4.339 0.001 . 1 . . . A 63 THR HB . 25660 1 692 . 1 1 63 63 THR HG21 H 1 1.276 0.002 . 1 . . . A 63 THR HG21 . 25660 1 693 . 1 1 63 63 THR HG22 H 1 1.276 0.002 . 1 . . . A 63 THR HG22 . 25660 1 694 . 1 1 63 63 THR HG23 H 1 1.276 0.002 . 1 . . . A 63 THR HG23 . 25660 1 695 . 1 1 63 63 THR C C 13 177.971 0.001 . 1 . . . A 63 THR C . 25660 1 696 . 1 1 63 63 THR CA C 13 63.601 0.001 . 1 . . . A 63 THR CA . 25660 1 697 . 1 1 63 63 THR CB C 13 68.918 0.001 . 1 . . . A 63 THR CB . 25660 1 698 . 1 1 63 63 THR CG2 C 13 23.584 0.001 . 1 . . . A 63 THR CG2 . 25660 1 699 . 1 1 63 63 THR N N 15 112.857 0.001 . 1 . . . A 63 THR N . 25660 1 700 . 1 1 64 64 LEU H H 1 8.809 0.007 . 1 . . . A 64 LEU H . 25660 1 701 . 1 1 64 64 LEU HA H 1 4.233 0.004 . 1 . . . A 64 LEU HA . 25660 1 702 . 1 1 64 64 LEU HB2 H 1 1.991 0.001 . 1 . . . A 64 LEU HB2 . 25660 1 703 . 1 1 64 64 LEU HB3 H 1 1.156 0.001 . 1 . . . A 64 LEU HB3 . 25660 1 704 . 1 1 64 64 LEU HG H 1 0.373 0.006 . 1 . . . A 64 LEU HG . 25660 1 705 . 1 1 64 64 LEU HD11 H 1 0.637 0.004 . 1 . . . A 64 LEU HD11 . 25660 1 706 . 1 1 64 64 LEU HD12 H 1 0.637 0.004 . 1 . . . A 64 LEU HD12 . 25660 1 707 . 1 1 64 64 LEU HD13 H 1 0.637 0.004 . 1 . . . A 64 LEU HD13 . 25660 1 708 . 1 1 64 64 LEU HD21 H 1 0.637 0.004 . 1 . . . A 64 LEU HD21 . 25660 1 709 . 1 1 64 64 LEU HD22 H 1 0.637 0.004 . 1 . . . A 64 LEU HD22 . 25660 1 710 . 1 1 64 64 LEU HD23 H 1 0.637 0.004 . 1 . . . A 64 LEU HD23 . 25660 1 711 . 1 1 64 64 LEU C C 13 178.628 0.001 . 1 . . . A 64 LEU C . 25660 1 712 . 1 1 64 64 LEU CA C 13 58.314 0.001 . 1 . . . A 64 LEU CA . 25660 1 713 . 1 1 64 64 LEU CB C 13 42.355 0.001 . 1 . . . A 64 LEU CB . 25660 1 714 . 1 1 64 64 LEU CG C 13 26.849 0.001 . 1 . . . A 64 LEU CG . 25660 1 715 . 1 1 64 64 LEU CD1 C 13 24.353 0.001 . 1 . . . A 64 LEU CD1 . 25660 1 716 . 1 1 64 64 LEU CD2 C 13 24.438 0.001 . 1 . . . A 64 LEU CD2 . 25660 1 717 . 1 1 64 64 LEU N N 15 121.355 0.001 . 1 . . . A 64 LEU N . 25660 1 718 . 1 1 65 65 MET H H 1 7.934 0.002 . 1 . . . A 65 MET H . 25660 1 719 . 1 1 65 65 MET HA H 1 3.896 0.001 . 1 . . . A 65 MET HA . 25660 1 720 . 1 1 65 65 MET HB2 H 1 2.356 0.001 . 1 . . . A 65 MET HB2 . 25660 1 721 . 1 1 65 65 MET HB3 H 1 2.031 0.001 . 1 . . . A 65 MET HB3 . 25660 1 722 . 1 1 65 65 MET HG2 H 1 2.766 0.001 . 1 . . . A 65 MET HG2 . 25660 1 723 . 1 1 65 65 MET HG3 H 1 2.542 0.001 . 1 . . . A 65 MET HG3 . 25660 1 724 . 1 1 65 65 MET C C 13 177.782 0.001 . 1 . . . A 65 MET C . 25660 1 725 . 1 1 65 65 MET CA C 13 57.910 0.001 . 1 . . . A 65 MET CA . 25660 1 726 . 1 1 65 65 MET CB C 13 31.019 0.001 . 1 . . . A 65 MET CB . 25660 1 727 . 1 1 65 65 MET CG C 13 32.089 0.001 . 1 . . . A 65 MET CG . 25660 1 728 . 1 1 65 65 MET N N 15 118.519 0.001 . 1 . . . A 65 MET N . 25660 1 729 . 1 1 66 66 GLU H H 1 6.795 0.001 . 1 . . . A 66 GLU H . 25660 1 730 . 1 1 66 66 GLU HA H 1 3.958 0.001 . 1 . . . A 66 GLU HA . 25660 1 731 . 1 1 66 66 GLU HB2 H 1 1.590 0.001 . 1 . . . A 66 GLU HB2 . 25660 1 732 . 1 1 66 66 GLU HB3 H 1 1.453 0.002 . 1 . . . A 66 GLU HB3 . 25660 1 733 . 1 1 66 66 GLU HG2 H 1 1.874 0.002 . 1 . . . A 66 GLU HG2 . 25660 1 734 . 1 1 66 66 GLU HG3 H 1 1.853 0.002 . 1 . . . A 66 GLU HG3 . 25660 1 735 . 1 1 66 66 GLU C C 13 178.928 0.001 . 1 . . . A 66 GLU C . 25660 1 736 . 1 1 66 66 GLU CA C 13 58.103 0.001 . 1 . . . A 66 GLU CA . 25660 1 737 . 1 1 66 66 GLU CB C 13 29.676 0.001 . 1 . . . A 66 GLU CB . 25660 1 738 . 1 1 66 66 GLU CG C 13 35.887 0.001 . 1 . . . A 66 GLU CG . 25660 1 739 . 1 1 66 66 GLU N N 15 117.027 0.001 . 1 . . . A 66 GLU N . 25660 1 740 . 1 1 67 67 TYR H H 1 8.170 0.001 . 1 . . . A 67 TYR H . 25660 1 741 . 1 1 67 67 TYR HA H 1 3.501 0.001 . 1 . . . A 67 TYR HA . 25660 1 742 . 1 1 67 67 TYR HB2 H 1 3.216 0.001 . 1 . . . A 67 TYR HB2 . 25660 1 743 . 1 1 67 67 TYR HB3 H 1 2.562 0.001 . 1 . . . A 67 TYR HB3 . 25660 1 744 . 1 1 67 67 TYR HD1 H 1 7.091 0.001 . 1 . . . A 67 TYR HD1 . 25660 1 745 . 1 1 67 67 TYR HD2 H 1 7.091 0.001 . 1 . . . A 67 TYR HD2 . 25660 1 746 . 1 1 67 67 TYR HE1 H 1 6.536 0.001 . 1 . . . A 67 TYR HE1 . 25660 1 747 . 1 1 67 67 TYR HE2 H 1 6.536 0.001 . 1 . . . A 67 TYR HE2 . 25660 1 748 . 1 1 67 67 TYR C C 13 176.312 0.001 . 1 . . . A 67 TYR C . 25660 1 749 . 1 1 67 67 TYR CA C 13 59.911 0.001 . 1 . . . A 67 TYR CA . 25660 1 750 . 1 1 67 67 TYR CB C 13 40.118 0.001 . 1 . . . A 67 TYR CB . 25660 1 751 . 1 1 67 67 TYR N N 15 120.608 0.001 . 1 . . . A 67 TYR N . 25660 1 752 . 1 1 68 68 LEU H H 1 8.108 0.002 . 1 . . . A 68 LEU H . 25660 1 753 . 1 1 68 68 LEU HA H 1 2.986 0.001 . 1 . . . A 68 LEU HA . 25660 1 754 . 1 1 68 68 LEU HB2 H 1 1.588 0.001 . 1 . . . A 68 LEU HB2 . 25660 1 755 . 1 1 68 68 LEU HB3 H 1 0.983 0.005 . 1 . . . A 68 LEU HB3 . 25660 1 756 . 1 1 68 68 LEU HG H 1 0.967 0.001 . 1 . . . A 68 LEU HG . 25660 1 757 . 1 1 68 68 LEU HD11 H 1 0.215 0.004 . 1 . . . A 68 LEU HD11 . 25660 1 758 . 1 1 68 68 LEU HD12 H 1 0.215 0.004 . 1 . . . A 68 LEU HD12 . 25660 1 759 . 1 1 68 68 LEU HD13 H 1 0.215 0.004 . 1 . . . A 68 LEU HD13 . 25660 1 760 . 1 1 68 68 LEU HD21 H 1 0.215 0.004 . 1 . . . A 68 LEU HD21 . 25660 1 761 . 1 1 68 68 LEU HD22 H 1 0.215 0.004 . 1 . . . A 68 LEU HD22 . 25660 1 762 . 1 1 68 68 LEU HD23 H 1 0.215 0.004 . 1 . . . A 68 LEU HD23 . 25660 1 763 . 1 1 68 68 LEU C C 13 176.652 0.001 . 1 . . . A 68 LEU C . 25660 1 764 . 1 1 68 68 LEU CA C 13 55.211 0.001 . 1 . . . A 68 LEU CA . 25660 1 765 . 1 1 68 68 LEU CB C 13 41.188 0.001 . 1 . . . A 68 LEU CB . 25660 1 766 . 1 1 68 68 LEU CG C 13 25.795 0.001 . 1 . . . A 68 LEU CG . 25660 1 767 . 1 1 68 68 LEU CD1 C 13 21.682 0.001 . 1 . . . A 68 LEU CD1 . 25660 1 768 . 1 1 68 68 LEU CD2 C 13 21.583 0.001 . 1 . . . A 68 LEU CD2 . 25660 1 769 . 1 1 68 68 LEU N N 15 109.278 0.001 . 1 . . . A 68 LEU N . 25660 1 770 . 1 1 69 69 GLU H H 1 6.783 0.001 . 1 . . . A 69 GLU H . 25660 1 771 . 1 1 69 69 GLU HA H 1 3.860 0.002 . 1 . . . A 69 GLU HA . 25660 1 772 . 1 1 69 69 GLU HB2 H 1 1.920 0.001 . 1 . . . A 69 GLU HB2 . 25660 1 773 . 1 1 69 69 GLU HB3 H 1 1.607 0.001 . 1 . . . A 69 GLU HB3 . 25660 1 774 . 1 1 69 69 GLU HG2 H 1 2.016 0.002 . 1 . . . A 69 GLU HG2 . 25660 1 775 . 1 1 69 69 GLU HG3 H 1 2.075 0.001 . 1 . . . A 69 GLU HG3 . 25660 1 776 . 1 1 69 69 GLU C C 13 176.033 0.001 . 1 . . . A 69 GLU C . 25660 1 777 . 1 1 69 69 GLU CA C 13 58.526 0.001 . 1 . . . A 69 GLU CA . 25660 1 778 . 1 1 69 69 GLU CB C 13 29.549 0.001 . 1 . . . A 69 GLU CB . 25660 1 779 . 1 1 69 69 GLU CG C 13 36.287 0.001 . 1 . . . A 69 GLU CG . 25660 1 780 . 1 1 69 69 GLU N N 15 119.118 0.001 . 1 . . . A 69 GLU N . 25660 1 781 . 1 1 70 70 ASN H H 1 6.092 0.005 . 1 . . . A 70 ASN H . 25660 1 782 . 1 1 70 70 ASN HA H 1 4.131 0.001 . 1 . . . A 70 ASN HA . 25660 1 783 . 1 1 70 70 ASN HB2 H 1 2.682 0.002 . 1 . . . A 70 ASN HB2 . 25660 1 784 . 1 1 70 70 ASN HB3 H 1 2.682 0.002 . 1 . . . A 70 ASN HB3 . 25660 1 785 . 1 1 70 70 ASN HD21 H 1 6.570 0.002 . 1 . . . A 70 ASN HD21 . 25660 1 786 . 1 1 70 70 ASN HD22 H 1 7.660 0.002 . 1 . . . A 70 ASN HD22 . 25660 1 787 . 1 1 70 70 ASN C C 13 172.247 0.001 . 1 . . . A 70 ASN C . 25660 1 788 . 1 1 70 70 ASN CA C 13 51.365 0.001 . 1 . . . A 70 ASN CA . 25660 1 789 . 1 1 70 70 ASN CB C 13 36.797 0.001 . 1 . . . A 70 ASN CB . 25660 1 790 . 1 1 70 70 ASN N N 15 105.553 0.001 . 1 . . . A 70 ASN N . 25660 1 791 . 1 1 70 70 ASN ND2 N 15 111.664 0.029 . 1 . . . A 70 ASN ND2 . 25660 1 792 . 1 1 71 71 PRO HA H 1 3.517 0.001 . 1 . . . A 71 PRO HA . 25660 1 793 . 1 1 71 71 PRO HB2 H 1 0.786 0.002 . 1 . . . A 71 PRO HB2 . 25660 1 794 . 1 1 71 71 PRO HB3 H 1 0.277 0.002 . 1 . . . A 71 PRO HB3 . 25660 1 795 . 1 1 71 71 PRO HG2 H 1 0.605 0.001 . 1 . . . A 71 PRO HG2 . 25660 1 796 . 1 1 71 71 PRO HG3 H 1 -0.006 0.001 . 1 . . . A 71 PRO HG3 . 25660 1 797 . 1 1 71 71 PRO HD2 H 1 2.971 0.002 . 1 . . . A 71 PRO HD2 . 25660 1 798 . 1 1 71 71 PRO HD3 H 1 2.674 0.003 . 1 . . . A 71 PRO HD3 . 25660 1 799 . 1 1 71 71 PRO C C 13 176.414 0.001 . 1 . . . A 71 PRO C . 25660 1 800 . 1 1 71 71 PRO CA C 13 65.672 0.001 . 1 . . . A 71 PRO CA . 25660 1 801 . 1 1 71 71 PRO CB C 13 29.935 0.001 . 1 . . . A 71 PRO CB . 25660 1 802 . 1 1 71 71 PRO CG C 13 26.324 0.001 . 1 . . . A 71 PRO CG . 25660 1 803 . 1 1 71 71 PRO CD C 13 48.776 0.001 . 1 . . . A 71 PRO CD . 25660 1 804 . 1 1 72 72 LYS H H 1 7.457 0.001 . 1 . . . A 72 LYS H . 25660 1 805 . 1 1 72 72 LYS HA H 1 3.715 0.001 . 1 . . . A 72 LYS HA . 25660 1 806 . 1 1 72 72 LYS HB2 H 1 1.507 0.001 . 1 . . . A 72 LYS HB2 . 25660 1 807 . 1 1 72 72 LYS HB3 H 1 1.398 0.001 . 1 . . . A 72 LYS HB3 . 25660 1 808 . 1 1 72 72 LYS HG2 H 1 1.158 0.003 . 1 . . . A 72 LYS HG2 . 25660 1 809 . 1 1 72 72 LYS HG3 H 1 1.084 0.001 . 1 . . . A 72 LYS HG3 . 25660 1 810 . 1 1 72 72 LYS HD2 H 1 1.383 0.001 . 1 . . . A 72 LYS HD2 . 25660 1 811 . 1 1 72 72 LYS HD3 H 1 1.383 0.001 . 1 . . . A 72 LYS HD3 . 25660 1 812 . 1 1 72 72 LYS HE2 H 1 2.701 0.001 . 1 . . . A 72 LYS HE2 . 25660 1 813 . 1 1 72 72 LYS HE3 H 1 2.701 0.001 . 1 . . . A 72 LYS HE3 . 25660 1 814 . 1 1 72 72 LYS C C 13 177.234 0.001 . 1 . . . A 72 LYS C . 25660 1 815 . 1 1 72 72 LYS CA C 13 57.046 0.001 . 1 . . . A 72 LYS CA . 25660 1 816 . 1 1 72 72 LYS CB C 13 31.565 0.001 . 1 . . . A 72 LYS CB . 25660 1 817 . 1 1 72 72 LYS CG C 13 24.417 0.001 . 1 . . . A 72 LYS CG . 25660 1 818 . 1 1 72 72 LYS CD C 13 29.146 0.001 . 1 . . . A 72 LYS CD . 25660 1 819 . 1 1 72 72 LYS CE C 13 41.563 0.001 . 1 . . . A 72 LYS CE . 25660 1 820 . 1 1 72 72 LYS N N 15 113.454 0.001 . 1 . . . A 72 LYS N . 25660 1 821 . 1 1 73 73 LYS H H 1 6.855 0.001 . 1 . . . A 73 LYS H . 25660 1 822 . 1 1 73 73 LYS HA H 1 3.790 0.001 . 1 . . . A 73 LYS HA . 25660 1 823 . 1 1 73 73 LYS HB2 H 1 1.461 0.001 . 1 . . . A 73 LYS HB2 . 25660 1 824 . 1 1 73 73 LYS HB3 H 1 1.461 0.001 . 1 . . . A 73 LYS HB3 . 25660 1 825 . 1 1 73 73 LYS HG2 H 1 1.199 0.003 . 1 . . . A 73 LYS HG2 . 25660 1 826 . 1 1 73 73 LYS HG3 H 1 1.199 0.003 . 1 . . . A 73 LYS HG3 . 25660 1 827 . 1 1 73 73 LYS HD2 H 1 1.515 0.001 . 1 . . . A 73 LYS HD2 . 25660 1 828 . 1 1 73 73 LYS HD3 H 1 1.515 0.001 . 1 . . . A 73 LYS HD3 . 25660 1 829 . 1 1 73 73 LYS HE2 H 1 2.713 0.001 . 1 . . . A 73 LYS HE2 . 25660 1 830 . 1 1 73 73 LYS HE3 H 1 2.713 0.001 . 1 . . . A 73 LYS HE3 . 25660 1 831 . 1 1 73 73 LYS C C 13 176.890 0.001 . 1 . . . A 73 LYS C . 25660 1 832 . 1 1 73 73 LYS CA C 13 57.407 0.001 . 1 . . . A 73 LYS CA . 25660 1 833 . 1 1 73 73 LYS CB C 13 32.899 0.001 . 1 . . . A 73 LYS CB . 25660 1 834 . 1 1 73 73 LYS CG C 13 24.651 0.001 . 1 . . . A 73 LYS CG . 25660 1 835 . 1 1 73 73 LYS CD C 13 29.202 0.001 . 1 . . . A 73 LYS CD . 25660 1 836 . 1 1 73 73 LYS CE C 13 41.769 0.001 . 1 . . . A 73 LYS CE . 25660 1 837 . 1 1 73 73 LYS N N 15 118.522 0.001 . 1 . . . A 73 LYS N . 25660 1 838 . 1 1 74 74 TYR H H 1 7.219 0.001 . 1 . . . A 74 TYR H . 25660 1 839 . 1 1 74 74 TYR HA H 1 4.231 0.003 . 1 . . . A 74 TYR HA . 25660 1 840 . 1 1 74 74 TYR HB2 H 1 3.113 0.001 . 1 . . . A 74 TYR HB2 . 25660 1 841 . 1 1 74 74 TYR HB3 H 1 3.001 0.001 . 1 . . . A 74 TYR HB3 . 25660 1 842 . 1 1 74 74 TYR HD1 H 1 7.105 0.001 . 1 . . . A 74 TYR HD1 . 25660 1 843 . 1 1 74 74 TYR HD2 H 1 7.105 0.001 . 1 . . . A 74 TYR HD2 . 25660 1 844 . 1 1 74 74 TYR HE1 H 1 6.507 0.001 . 1 . . . A 74 TYR HE1 . 25660 1 845 . 1 1 74 74 TYR HE2 H 1 6.507 0.001 . 1 . . . A 74 TYR HE2 . 25660 1 846 . 1 1 74 74 TYR C C 13 175.794 0.001 . 1 . . . A 74 TYR C . 25660 1 847 . 1 1 74 74 TYR CA C 13 60.721 0.001 . 1 . . . A 74 TYR CA . 25660 1 848 . 1 1 74 74 TYR CB C 13 39.536 0.001 . 1 . . . A 74 TYR CB . 25660 1 849 . 1 1 74 74 TYR N N 15 118.674 0.001 . 1 . . . A 74 TYR N . 25660 1 850 . 1 1 75 75 ILE H H 1 8.189 0.001 . 1 . . . A 75 ILE H . 25660 1 851 . 1 1 75 75 ILE HA H 1 4.067 0.001 . 1 . . . A 75 ILE HA . 25660 1 852 . 1 1 75 75 ILE HB H 1 1.770 0.003 . 1 . . . A 75 ILE HB . 25660 1 853 . 1 1 75 75 ILE HG12 H 1 0.627 0.004 . 1 . . . A 75 ILE HG12 . 25660 1 854 . 1 1 75 75 ILE HG13 H 1 0.627 0.004 . 1 . . . A 75 ILE HG13 . 25660 1 855 . 1 1 75 75 ILE HG21 H 1 0.603 0.001 . 1 . . . A 75 ILE HG21 . 25660 1 856 . 1 1 75 75 ILE HG22 H 1 0.603 0.001 . 1 . . . A 75 ILE HG22 . 25660 1 857 . 1 1 75 75 ILE HG23 H 1 0.603 0.001 . 1 . . . A 75 ILE HG23 . 25660 1 858 . 1 1 75 75 ILE HD11 H 1 0.777 0.001 . 1 . . . A 75 ILE HD11 . 25660 1 859 . 1 1 75 75 ILE HD12 H 1 0.777 0.001 . 1 . . . A 75 ILE HD12 . 25660 1 860 . 1 1 75 75 ILE HD13 H 1 0.777 0.001 . 1 . . . A 75 ILE HD13 . 25660 1 861 . 1 1 75 75 ILE C C 13 179.773 0.001 . 1 . . . A 75 ILE C . 25660 1 862 . 1 1 75 75 ILE CA C 13 58.474 0.001 . 1 . . . A 75 ILE CA . 25660 1 863 . 1 1 75 75 ILE CB C 13 37.615 0.001 . 1 . . . A 75 ILE CB . 25660 1 864 . 1 1 75 75 ILE CG1 C 13 27.194 0.001 . 1 . . . A 75 ILE CG1 . 25660 1 865 . 1 1 75 75 ILE CG2 C 13 17.807 0.001 . 1 . . . A 75 ILE CG2 . 25660 1 866 . 1 1 75 75 ILE CD1 C 13 12.517 0.001 . 1 . . . A 75 ILE CD1 . 25660 1 867 . 1 1 75 75 ILE N N 15 114.346 0.001 . 1 . . . A 75 ILE N . 25660 1 868 . 1 1 76 76 PRO HA H 1 4.477 0.001 . 1 . . . A 76 PRO HA . 25660 1 869 . 1 1 76 76 PRO HB2 H 1 2.110 0.001 . 1 . . . A 76 PRO HB2 . 25660 1 870 . 1 1 76 76 PRO HB3 H 1 1.622 0.001 . 1 . . . A 76 PRO HB3 . 25660 1 871 . 1 1 76 76 PRO HG2 H 1 1.846 0.001 . 1 . . . A 76 PRO HG2 . 25660 1 872 . 1 1 76 76 PRO HG3 H 1 1.777 0.001 . 1 . . . A 76 PRO HG3 . 25660 1 873 . 1 1 76 76 PRO HD2 H 1 3.330 0.001 . 1 . . . A 76 PRO HD2 . 25660 1 874 . 1 1 76 76 PRO HD3 H 1 3.129 0.001 . 1 . . . A 76 PRO HD3 . 25660 1 875 . 1 1 76 76 PRO C C 13 178.583 0.001 . 1 . . . A 76 PRO C . 25660 1 876 . 1 1 76 76 PRO CA C 13 64.021 0.001 . 1 . . . A 76 PRO CA . 25660 1 877 . 1 1 76 76 PRO CB C 13 31.137 0.001 . 1 . . . A 76 PRO CB . 25660 1 878 . 1 1 76 76 PRO CG C 13 27.154 0.001 . 1 . . . A 76 PRO CG . 25660 1 879 . 1 1 76 76 PRO CD C 13 49.303 0.009 . 1 . . . A 76 PRO CD . 25660 1 880 . 1 1 77 77 GLY H H 1 8.563 0.001 . 1 . . . A 77 GLY H . 25660 1 881 . 1 1 77 77 GLY HA2 H 1 3.721 0.001 . 1 . . . A 77 GLY HA2 . 25660 1 882 . 1 1 77 77 GLY HA3 H 1 3.852 0.001 . 1 . . . A 77 GLY HA3 . 25660 1 883 . 1 1 77 77 GLY C C 13 174.866 0.001 . 1 . . . A 77 GLY C . 25660 1 884 . 1 1 77 77 GLY CA C 13 44.314 0.001 . 1 . . . A 77 GLY CA . 25660 1 885 . 1 1 77 77 GLY N N 15 108.831 0.001 . 1 . . . A 77 GLY N . 25660 1 886 . 1 1 78 78 THR H H 1 7.922 0.001 . 1 . . . A 78 THR H . 25660 1 887 . 1 1 78 78 THR HA H 1 4.226 0.001 . 1 . . . A 78 THR HA . 25660 1 888 . 1 1 78 78 THR HB H 1 4.167 0.001 . 1 . . . A 78 THR HB . 25660 1 889 . 1 1 78 78 THR HG21 H 1 0.672 0.001 . 1 . . . A 78 THR HG21 . 25660 1 890 . 1 1 78 78 THR HG22 H 1 0.672 0.001 . 1 . . . A 78 THR HG22 . 25660 1 891 . 1 1 78 78 THR HG23 H 1 0.672 0.001 . 1 . . . A 78 THR HG23 . 25660 1 892 . 1 1 78 78 THR C C 13 173.114 0.001 . 1 . . . A 78 THR C . 25660 1 893 . 1 1 78 78 THR CA C 13 61.759 0.001 . 1 . . . A 78 THR CA . 25660 1 894 . 1 1 78 78 THR CB C 13 67.910 0.061 . 1 . . . A 78 THR CB . 25660 1 895 . 1 1 78 78 THR CG2 C 13 18.913 0.001 . 1 . . . A 78 THR CG2 . 25660 1 896 . 1 1 78 78 THR N N 15 115.541 0.001 . 1 . . . A 78 THR N . 25660 1 897 . 1 1 79 79 LYS HA H 1 4.381 0.001 . 1 . . . A 79 LYS HA . 25660 1 898 . 1 1 79 79 LYS HB2 H 1 2.131 0.001 . 1 . . . A 79 LYS HB2 . 25660 1 899 . 1 1 79 79 LYS HB3 H 1 2.072 0.001 . 1 . . . A 79 LYS HB3 . 25660 1 900 . 1 1 79 79 LYS HG2 H 1 1.784 0.001 . 1 . . . A 79 LYS HG2 . 25660 1 901 . 1 1 79 79 LYS HG3 H 1 1.605 0.001 . 1 . . . A 79 LYS HG3 . 25660 1 902 . 1 1 79 79 LYS HD2 H 1 1.876 0.001 . 1 . . . A 79 LYS HD2 . 25660 1 903 . 1 1 79 79 LYS HD3 H 1 1.792 0.001 . 1 . . . A 79 LYS HD3 . 25660 1 904 . 1 1 79 79 LYS HE2 H 1 3.440 0.001 . 1 . . . A 79 LYS HE2 . 25660 1 905 . 1 1 79 79 LYS HE3 H 1 3.233 0.001 . 1 . . . A 79 LYS HE3 . 25660 1 906 . 1 1 79 79 LYS C C 13 175.845 0.001 . 1 . . . A 79 LYS C . 25660 1 907 . 1 1 79 79 LYS CA C 13 55.526 0.001 . 1 . . . A 79 LYS CA . 25660 1 908 . 1 1 79 79 LYS CB C 13 32.303 0.001 . 1 . . . A 79 LYS CB . 25660 1 909 . 1 1 79 79 LYS CG C 13 24.902 0.001 . 1 . . . A 79 LYS CG . 25660 1 910 . 1 1 79 79 LYS CD C 13 29.109 0.001 . 1 . . . A 79 LYS CD . 25660 1 911 . 1 1 79 79 LYS CE C 13 42.195 0.001 . 1 . . . A 79 LYS CE . 25660 1 912 . 1 1 80 80 MET H H 1 7.384 0.001 . 1 . . . A 80 MET H . 25660 1 913 . 1 1 80 80 MET HA H 1 2.934 0.001 . 1 . . . A 80 MET HA . 25660 1 914 . 1 1 80 80 MET HB2 H 1 -0.261 0.001 . 1 . . . A 80 MET HB2 . 25660 1 915 . 1 1 80 80 MET HB3 H 1 -2.814 0.001 . 1 . . . A 80 MET HB3 . 25660 1 916 . 1 1 80 80 MET HG2 H 1 -2.050 0.001 . 1 . . . A 80 MET HG2 . 25660 1 917 . 1 1 80 80 MET HG3 H 1 -3.750 0.001 . 1 . . . A 80 MET HG3 . 25660 1 918 . 1 1 80 80 MET HE1 H 1 -3.429 0.001 . 1 . . . A 80 MET HE1 . 25660 1 919 . 1 1 80 80 MET HE2 H 1 -3.429 0.001 . 1 . . . A 80 MET HE2 . 25660 1 920 . 1 1 80 80 MET HE3 H 1 -3.429 0.001 . 1 . . . A 80 MET HE3 . 25660 1 921 . 1 1 80 80 MET C C 13 171.833 0.001 . 1 . . . A 80 MET C . 25660 1 922 . 1 1 80 80 MET CA C 13 55.863 0.001 . 1 . . . A 80 MET CA . 25660 1 923 . 1 1 80 80 MET CB C 13 27.552 0.001 . 1 . . . A 80 MET CB . 25660 1 924 . 1 1 80 80 MET N N 15 123.515 0.001 . 1 . . . A 80 MET N . 25660 1 925 . 1 1 81 81 ILE H H 1 7.856 0.003 . 1 . . . A 81 ILE H . 25660 1 926 . 1 1 81 81 ILE HA H 1 3.485 0.001 . 1 . . . A 81 ILE HA . 25660 1 927 . 1 1 81 81 ILE HB H 1 1.961 0.001 . 1 . . . A 81 ILE HB . 25660 1 928 . 1 1 81 81 ILE HG12 H 1 1.348 0.005 . 1 . . . A 81 ILE HG12 . 25660 1 929 . 1 1 81 81 ILE HG13 H 1 1.118 0.001 . 1 . . . A 81 ILE HG13 . 25660 1 930 . 1 1 81 81 ILE HG21 H 1 0.667 0.001 . 1 . . . A 81 ILE HG21 . 25660 1 931 . 1 1 81 81 ILE HG22 H 1 0.667 0.001 . 1 . . . A 81 ILE HG22 . 25660 1 932 . 1 1 81 81 ILE HG23 H 1 0.667 0.001 . 1 . . . A 81 ILE HG23 . 25660 1 933 . 1 1 81 81 ILE HD11 H 1 0.618 0.001 . 1 . . . A 81 ILE HD11 . 25660 1 934 . 1 1 81 81 ILE HD12 H 1 0.618 0.001 . 1 . . . A 81 ILE HD12 . 25660 1 935 . 1 1 81 81 ILE HD13 H 1 0.618 0.001 . 1 . . . A 81 ILE HD13 . 25660 1 936 . 1 1 81 81 ILE C C 13 173.220 0.001 . 1 . . . A 81 ILE C . 25660 1 937 . 1 1 81 81 ILE CA C 13 59.285 0.030 . 1 . . . A 81 ILE CA . 25660 1 938 . 1 1 81 81 ILE CB C 13 34.612 0.001 . 1 . . . A 81 ILE CB . 25660 1 939 . 1 1 81 81 ILE CG1 C 13 26.036 0.041 . 1 . . . A 81 ILE CG1 . 25660 1 940 . 1 1 81 81 ILE CG2 C 13 16.961 0.001 . 1 . . . A 81 ILE CG2 . 25660 1 941 . 1 1 81 81 ILE CD1 C 13 10.665 0.001 . 1 . . . A 81 ILE CD1 . 25660 1 942 . 1 1 81 81 ILE N N 15 130.146 0.001 . 1 . . . A 81 ILE N . 25660 1 943 . 1 1 82 82 PHE H H 1 6.529 0.006 . 1 . . . A 82 PHE H . 25660 1 944 . 1 1 82 82 PHE HA H 1 4.327 0.001 . 1 . . . A 82 PHE HA . 25660 1 945 . 1 1 82 82 PHE HB2 H 1 2.022 0.001 . 1 . . . A 82 PHE HB2 . 25660 1 946 . 1 1 82 82 PHE HB3 H 1 0.423 0.001 . 1 . . . A 82 PHE HB3 . 25660 1 947 . 1 1 82 82 PHE HD1 H 1 6.580 0.001 . 1 . . . A 82 PHE HD1 . 25660 1 948 . 1 1 82 82 PHE HD2 H 1 6.580 0.001 . 1 . . . A 82 PHE HD2 . 25660 1 949 . 1 1 82 82 PHE HE1 H 1 7.276 0.001 . 1 . . . A 82 PHE HE1 . 25660 1 950 . 1 1 82 82 PHE HE2 H 1 7.276 0.001 . 1 . . . A 82 PHE HE2 . 25660 1 951 . 1 1 82 82 PHE HZ H 1 7.106 0.001 . 1 . . . A 82 PHE HZ . 25660 1 952 . 1 1 82 82 PHE C C 13 174.333 0.001 . 1 . . . A 82 PHE C . 25660 1 953 . 1 1 82 82 PHE CA C 13 56.578 0.004 . 1 . . . A 82 PHE CA . 25660 1 954 . 1 1 82 82 PHE CB C 13 40.644 0.001 . 1 . . . A 82 PHE CB . 25660 1 955 . 1 1 82 82 PHE N N 15 123.143 0.001 . 1 . . . A 82 PHE N . 25660 1 956 . 1 1 83 83 VAL H H 1 7.739 0.003 . 1 . . . A 83 VAL H . 25660 1 957 . 1 1 83 83 VAL HA H 1 3.286 0.001 . 1 . . . A 83 VAL HA . 25660 1 958 . 1 1 83 83 VAL HB H 1 1.673 0.003 . 1 . . . A 83 VAL HB . 25660 1 959 . 1 1 83 83 VAL HG11 H 1 0.613 0.002 . 1 . . . A 83 VAL HG11 . 25660 1 960 . 1 1 83 83 VAL HG12 H 1 0.613 0.002 . 1 . . . A 83 VAL HG12 . 25660 1 961 . 1 1 83 83 VAL HG13 H 1 0.613 0.002 . 1 . . . A 83 VAL HG13 . 25660 1 962 . 1 1 83 83 VAL HG21 H 1 0.613 0.002 . 1 . . . A 83 VAL HG21 . 25660 1 963 . 1 1 83 83 VAL HG22 H 1 0.613 0.002 . 1 . . . A 83 VAL HG22 . 25660 1 964 . 1 1 83 83 VAL HG23 H 1 0.613 0.002 . 1 . . . A 83 VAL HG23 . 25660 1 965 . 1 1 83 83 VAL C C 13 174.444 0.001 . 1 . . . A 83 VAL C . 25660 1 966 . 1 1 83 83 VAL CA C 13 64.273 0.001 . 1 . . . A 83 VAL CA . 25660 1 967 . 1 1 83 83 VAL CB C 13 31.352 0.001 . 1 . . . A 83 VAL CB . 25660 1 968 . 1 1 83 83 VAL CG1 C 13 19.775 0.001 . 1 . . . A 83 VAL CG1 . 25660 1 969 . 1 1 83 83 VAL CG2 C 13 19.675 0.001 . 1 . . . A 83 VAL CG2 . 25660 1 970 . 1 1 83 83 VAL N N 15 125.079 0.001 . 1 . . . A 83 VAL N . 25660 1 971 . 1 1 84 84 GLY HA2 H 1 2.851 0.001 . 1 . . . A 84 GLY HA2 . 25660 1 972 . 1 1 84 84 GLY HA3 H 1 4.194 0.001 . 1 . . . A 84 GLY HA3 . 25660 1 973 . 1 1 84 84 GLY C C 13 172.113 0.001 . 1 . . . A 84 GLY C . 25660 1 974 . 1 1 84 84 GLY CA C 13 42.836 0.001 . 1 . . . A 84 GLY CA . 25660 1 975 . 1 1 85 85 ILE H H 1 8.327 0.001 . 1 . . . A 85 ILE H . 25660 1 976 . 1 1 85 85 ILE HA H 1 4.136 0.001 . 1 . . . A 85 ILE HA . 25660 1 977 . 1 1 85 85 ILE HB H 1 1.356 0.001 . 1 . . . A 85 ILE HB . 25660 1 978 . 1 1 85 85 ILE HG12 H 1 1.616 0.001 . 1 . . . A 85 ILE HG12 . 25660 1 979 . 1 1 85 85 ILE HG13 H 1 1.174 0.001 . 1 . . . A 85 ILE HG13 . 25660 1 980 . 1 1 85 85 ILE HG21 H 1 0.933 0.002 . 1 . . . A 85 ILE HG21 . 25660 1 981 . 1 1 85 85 ILE HG22 H 1 0.933 0.002 . 1 . . . A 85 ILE HG22 . 25660 1 982 . 1 1 85 85 ILE HG23 H 1 0.933 0.002 . 1 . . . A 85 ILE HG23 . 25660 1 983 . 1 1 85 85 ILE HD11 H 1 0.892 0.001 . 1 . . . A 85 ILE HD11 . 25660 1 984 . 1 1 85 85 ILE HD12 H 1 0.892 0.001 . 1 . . . A 85 ILE HD12 . 25660 1 985 . 1 1 85 85 ILE HD13 H 1 0.892 0.001 . 1 . . . A 85 ILE HD13 . 25660 1 986 . 1 1 85 85 ILE C C 13 175.103 0.001 . 1 . . . A 85 ILE C . 25660 1 987 . 1 1 85 85 ILE CA C 13 59.390 0.001 . 1 . . . A 85 ILE CA . 25660 1 988 . 1 1 85 85 ILE CB C 13 39.528 0.001 . 1 . . . A 85 ILE CB . 25660 1 989 . 1 1 85 85 ILE CG1 C 13 26.889 0.001 . 1 . . . A 85 ILE CG1 . 25660 1 990 . 1 1 85 85 ILE CG2 C 13 18.367 0.001 . 1 . . . A 85 ILE CG2 . 25660 1 991 . 1 1 85 85 ILE CD1 C 13 14.053 0.001 . 1 . . . A 85 ILE CD1 . 25660 1 992 . 1 1 85 85 ILE N N 15 120.758 0.001 . 1 . . . A 85 ILE N . 25660 1 993 . 1 1 86 86 LYS H H 1 8.518 0.001 . 1 . . . A 86 LYS H . 25660 1 994 . 1 1 86 86 LYS HA H 1 3.972 0.002 . 1 . . . A 86 LYS HA . 25660 1 995 . 1 1 86 86 LYS HB2 H 1 1.699 0.001 . 1 . . . A 86 LYS HB2 . 25660 1 996 . 1 1 86 86 LYS HB3 H 1 1.699 0.001 . 1 . . . A 86 LYS HB3 . 25660 1 997 . 1 1 86 86 LYS HE2 H 1 2.831 0.001 . 1 . . . A 86 LYS HE2 . 25660 1 998 . 1 1 86 86 LYS HE3 H 1 2.831 0.001 . 1 . . . A 86 LYS HE3 . 25660 1 999 . 1 1 86 86 LYS C C 13 178.442 0.001 . 1 . . . A 86 LYS C . 25660 1 1000 . 1 1 86 86 LYS CA C 13 58.619 0.001 . 1 . . . A 86 LYS CA . 25660 1 1001 . 1 1 86 86 LYS CB C 13 32.343 0.001 . 1 . . . A 86 LYS CB . 25660 1 1002 . 1 1 86 86 LYS CG C 13 24.348 0.001 . 1 . . . A 86 LYS CG . 25660 1 1003 . 1 1 86 86 LYS CD C 13 29.648 0.001 . 1 . . . A 86 LYS CD . 25660 1 1004 . 1 1 86 86 LYS CE C 13 41.883 0.001 . 1 . . . A 86 LYS CE . 25660 1 1005 . 1 1 86 86 LYS N N 15 127.466 0.001 . 1 . . . A 86 LYS N . 25660 1 1006 . 1 1 87 87 LYS H H 1 8.368 0.001 . 1 . . . A 87 LYS H . 25660 1 1007 . 1 1 87 87 LYS HA H 1 4.247 0.001 . 1 . . . A 87 LYS HA . 25660 1 1008 . 1 1 87 87 LYS HB2 H 1 1.789 0.001 . 1 . . . A 87 LYS HB2 . 25660 1 1009 . 1 1 87 87 LYS HB3 H 1 1.674 0.001 . 1 . . . A 87 LYS HB3 . 25660 1 1010 . 1 1 87 87 LYS HG2 H 1 1.539 0.002 . 1 . . . A 87 LYS HG2 . 25660 1 1011 . 1 1 87 87 LYS HG3 H 1 1.391 0.002 . 1 . . . A 87 LYS HG3 . 25660 1 1012 . 1 1 87 87 LYS HD2 H 1 1.641 0.001 . 1 . . . A 87 LYS HD2 . 25660 1 1013 . 1 1 87 87 LYS HD3 H 1 1.641 0.001 . 1 . . . A 87 LYS HD3 . 25660 1 1014 . 1 1 87 87 LYS HE2 H 1 2.913 0.001 . 1 . . . A 87 LYS HE2 . 25660 1 1015 . 1 1 87 87 LYS HE3 H 1 2.913 0.001 . 1 . . . A 87 LYS HE3 . 25660 1 1016 . 1 1 87 87 LYS C C 13 177.569 0.001 . 1 . . . A 87 LYS C . 25660 1 1017 . 1 1 87 87 LYS CA C 13 56.865 0.001 . 1 . . . A 87 LYS CA . 25660 1 1018 . 1 1 87 87 LYS CB C 13 32.531 0.001 . 1 . . . A 87 LYS CB . 25660 1 1019 . 1 1 87 87 LYS CG C 13 25.344 0.001 . 1 . . . A 87 LYS CG . 25660 1 1020 . 1 1 87 87 LYS CD C 13 29.020 0.001 . 1 . . . A 87 LYS CD . 25660 1 1021 . 1 1 87 87 LYS CE C 13 41.848 0.001 . 1 . . . A 87 LYS CE . 25660 1 1022 . 1 1 87 87 LYS N N 15 120.309 0.001 . 1 . . . A 87 LYS N . 25660 1 1023 . 1 1 88 88 LYS H H 1 9.151 0.004 . 1 . . . A 88 LYS H . 25660 1 1024 . 1 1 88 88 LYS HA H 1 3.562 0.001 . 1 . . . A 88 LYS HA . 25660 1 1025 . 1 1 88 88 LYS HB2 H 1 1.781 0.001 . 1 . . . A 88 LYS HB2 . 25660 1 1026 . 1 1 88 88 LYS HB3 H 1 1.699 0.001 . 1 . . . A 88 LYS HB3 . 25660 1 1027 . 1 1 88 88 LYS HG2 H 1 1.321 0.001 . 1 . . . A 88 LYS HG2 . 25660 1 1028 . 1 1 88 88 LYS HG3 H 1 1.321 0.001 . 1 . . . A 88 LYS HG3 . 25660 1 1029 . 1 1 88 88 LYS HD2 H 1 1.538 0.001 . 1 . . . A 88 LYS HD2 . 25660 1 1030 . 1 1 88 88 LYS HD3 H 1 1.538 0.001 . 1 . . . A 88 LYS HD3 . 25660 1 1031 . 1 1 88 88 LYS HE2 H 1 2.857 0.001 . 1 . . . A 88 LYS HE2 . 25660 1 1032 . 1 1 88 88 LYS HE3 H 1 2.857 0.001 . 1 . . . A 88 LYS HE3 . 25660 1 1033 . 1 1 88 88 LYS C C 13 177.664 0.001 . 1 . . . A 88 LYS C . 25660 1 1034 . 1 1 88 88 LYS CA C 13 60.314 0.001 . 1 . . . A 88 LYS CA . 25660 1 1035 . 1 1 88 88 LYS CB C 13 32.083 0.001 . 1 . . . A 88 LYS CB . 25660 1 1036 . 1 1 88 88 LYS CG C 13 24.802 0.001 . 1 . . . A 88 LYS CG . 25660 1 1037 . 1 1 88 88 LYS CD C 13 29.271 0.001 . 1 . . . A 88 LYS CD . 25660 1 1038 . 1 1 88 88 LYS CE C 13 41.650 0.001 . 1 . . . A 88 LYS CE . 25660 1 1039 . 1 1 88 88 LYS N N 15 129.999 0.001 . 1 . . . A 88 LYS N . 25660 1 1040 . 1 1 89 89 GLU H H 1 9.462 0.009 . 1 . . . A 89 GLU H . 25660 1 1041 . 1 1 89 89 GLU HA H 1 3.899 0.001 . 1 . . . A 89 GLU HA . 25660 1 1042 . 1 1 89 89 GLU HB2 H 1 1.920 0.002 . 1 . . . A 89 GLU HB2 . 25660 1 1043 . 1 1 89 89 GLU HB3 H 1 1.920 0.002 . 1 . . . A 89 GLU HB3 . 25660 1 1044 . 1 1 89 89 GLU HG2 H 1 2.320 0.001 . 1 . . . A 89 GLU HG2 . 25660 1 1045 . 1 1 89 89 GLU HG3 H 1 2.253 0.001 . 1 . . . A 89 GLU HG3 . 25660 1 1046 . 1 1 89 89 GLU C C 13 177.911 0.001 . 1 . . . A 89 GLU C . 25660 1 1047 . 1 1 89 89 GLU CA C 13 59.760 0.001 . 1 . . . A 89 GLU CA . 25660 1 1048 . 1 1 89 89 GLU CB C 13 28.814 0.001 . 1 . . . A 89 GLU CB . 25660 1 1049 . 1 1 89 89 GLU CG C 13 36.428 0.001 . 1 . . . A 89 GLU CG . 25660 1 1050 . 1 1 89 89 GLU N N 15 117.925 0.001 . 1 . . . A 89 GLU N . 25660 1 1051 . 1 1 90 90 GLU H H 1 6.347 0.005 . 1 . . . A 90 GLU H . 25660 1 1052 . 1 1 90 90 GLU HA H 1 4.198 0.001 . 1 . . . A 90 GLU HA . 25660 1 1053 . 1 1 90 90 GLU HB2 H 1 1.999 0.002 . 1 . . . A 90 GLU HB2 . 25660 1 1054 . 1 1 90 90 GLU HB3 H 1 1.919 0.001 . 1 . . . A 90 GLU HB3 . 25660 1 1055 . 1 1 90 90 GLU HG2 H 1 2.316 0.001 . 1 . . . A 90 GLU HG2 . 25660 1 1056 . 1 1 90 90 GLU HG3 H 1 2.253 0.001 . 1 . . . A 90 GLU HG3 . 25660 1 1057 . 1 1 90 90 GLU C C 13 178.730 0.001 . 1 . . . A 90 GLU C . 25660 1 1058 . 1 1 90 90 GLU CA C 13 58.277 0.001 . 1 . . . A 90 GLU CA . 25660 1 1059 . 1 1 90 90 GLU CB C 13 29.990 0.001 . 1 . . . A 90 GLU CB . 25660 1 1060 . 1 1 90 90 GLU CG C 13 36.943 0.001 . 1 . . . A 90 GLU CG . 25660 1 1061 . 1 1 90 90 GLU N N 15 116.437 0.001 . 1 . . . A 90 GLU N . 25660 1 1062 . 1 1 91 91 ARG H H 1 7.423 0.001 . 1 . . . A 91 ARG H . 25660 1 1063 . 1 1 91 91 ARG HA H 1 3.740 0.002 . 1 . . . A 91 ARG HA . 25660 1 1064 . 1 1 91 91 ARG HB2 H 1 2.083 0.002 . 1 . . . A 91 ARG HB2 . 25660 1 1065 . 1 1 91 91 ARG HB3 H 1 1.830 0.001 . 1 . . . A 91 ARG HB3 . 25660 1 1066 . 1 1 91 91 ARG HG2 H 1 1.706 0.001 . 1 . . . A 91 ARG HG2 . 25660 1 1067 . 1 1 91 91 ARG HG3 H 1 1.180 0.001 . 1 . . . A 91 ARG HG3 . 25660 1 1068 . 1 1 91 91 ARG HD2 H 1 3.266 0.001 . 1 . . . A 91 ARG HD2 . 25660 1 1069 . 1 1 91 91 ARG HD3 H 1 3.179 0.001 . 1 . . . A 91 ARG HD3 . 25660 1 1070 . 1 1 91 91 ARG HE H 1 6.206 0.001 . 1 . . . A 91 ARG HE . 25660 1 1071 . 1 1 91 91 ARG C C 13 177.430 0.001 . 1 . . . A 91 ARG C . 25660 1 1072 . 1 1 91 91 ARG CA C 13 61.182 0.001 . 1 . . . A 91 ARG CA . 25660 1 1073 . 1 1 91 91 ARG CB C 13 31.106 0.001 . 1 . . . A 91 ARG CB . 25660 1 1074 . 1 1 91 91 ARG CG C 13 29.904 0.001 . 1 . . . A 91 ARG CG . 25660 1 1075 . 1 1 91 91 ARG CD C 13 43.817 0.043 . 1 . . . A 91 ARG CD . 25660 1 1076 . 1 1 91 91 ARG N N 15 117.405 0.001 . 1 . . . A 91 ARG N . 25660 1 1077 . 1 1 92 92 ALA H H 1 8.668 0.001 . 1 . . . A 92 ALA H . 25660 1 1078 . 1 1 92 92 ALA HA H 1 3.970 0.001 . 1 . . . A 92 ALA HA . 25660 1 1079 . 1 1 92 92 ALA HB1 H 1 1.426 0.002 . 1 . . . A 92 ALA HB1 . 25660 1 1080 . 1 1 92 92 ALA HB2 H 1 1.426 0.002 . 1 . . . A 92 ALA HB2 . 25660 1 1081 . 1 1 92 92 ALA HB3 H 1 1.426 0.002 . 1 . . . A 92 ALA HB3 . 25660 1 1082 . 1 1 92 92 ALA C C 13 181.044 0.001 . 1 . . . A 92 ALA C . 25660 1 1083 . 1 1 92 92 ALA CA C 13 55.281 0.001 . 1 . . . A 92 ALA CA . 25660 1 1084 . 1 1 92 92 ALA CB C 13 17.539 0.001 . 1 . . . A 92 ALA CB . 25660 1 1085 . 1 1 92 92 ALA N N 15 120.161 0.001 . 1 . . . A 92 ALA N . 25660 1 1086 . 1 1 93 93 ASP H H 1 8.153 0.001 . 1 . . . A 93 ASP H . 25660 1 1087 . 1 1 93 93 ASP HA H 1 4.208 0.003 . 1 . . . A 93 ASP HA . 25660 1 1088 . 1 1 93 93 ASP HB2 H 1 2.604 0.002 . 1 . . . A 93 ASP HB2 . 25660 1 1089 . 1 1 93 93 ASP HB3 H 1 2.604 0.002 . 1 . . . A 93 ASP HB3 . 25660 1 1090 . 1 1 93 93 ASP C C 13 177.634 0.001 . 1 . . . A 93 ASP C . 25660 1 1091 . 1 1 93 93 ASP CA C 13 58.147 0.001 . 1 . . . A 93 ASP CA . 25660 1 1092 . 1 1 93 93 ASP CB C 13 39.552 0.001 . 1 . . . A 93 ASP CB . 25660 1 1093 . 1 1 93 93 ASP N N 15 122.101 0.001 . 1 . . . A 93 ASP N . 25660 1 1094 . 1 1 94 94 LEU H H 1 8.183 0.001 . 1 . . . A 94 LEU H . 25660 1 1095 . 1 1 94 94 LEU HA H 1 4.205 0.002 . 1 . . . A 94 LEU HA . 25660 1 1096 . 1 1 94 94 LEU HB2 H 1 2.250 0.002 . 1 . . . A 94 LEU HB2 . 25660 1 1097 . 1 1 94 94 LEU HB3 H 1 1.746 0.002 . 1 . . . A 94 LEU HB3 . 25660 1 1098 . 1 1 94 94 LEU HG H 1 1.415 0.002 . 1 . . . A 94 LEU HG . 25660 1 1099 . 1 1 94 94 LEU HD11 H 1 1.001 0.001 . 1 . . . A 94 LEU HD11 . 25660 1 1100 . 1 1 94 94 LEU HD12 H 1 1.001 0.001 . 1 . . . A 94 LEU HD12 . 25660 1 1101 . 1 1 94 94 LEU HD13 H 1 1.001 0.001 . 1 . . . A 94 LEU HD13 . 25660 1 1102 . 1 1 94 94 LEU HD21 H 1 1.001 0.001 . 1 . . . A 94 LEU HD21 . 25660 1 1103 . 1 1 94 94 LEU HD22 H 1 1.001 0.001 . 1 . . . A 94 LEU HD22 . 25660 1 1104 . 1 1 94 94 LEU HD23 H 1 1.001 0.001 . 1 . . . A 94 LEU HD23 . 25660 1 1105 . 1 1 94 94 LEU C C 13 178.395 0.001 . 1 . . . A 94 LEU C . 25660 1 1106 . 1 1 94 94 LEU CA C 13 58.295 0.001 . 1 . . . A 94 LEU CA . 25660 1 1107 . 1 1 94 94 LEU CB C 13 41.711 0.001 . 1 . . . A 94 LEU CB . 25660 1 1108 . 1 1 94 94 LEU CG C 13 28.716 0.001 . 1 . . . A 94 LEU CG . 25660 1 1109 . 1 1 94 94 LEU CD1 C 13 27.558 0.001 . 1 . . . A 94 LEU CD1 . 25660 1 1110 . 1 1 94 94 LEU CD2 C 13 24.198 0.001 . 1 . . . A 94 LEU CD2 . 25660 1 1111 . 1 1 94 94 LEU N N 15 121.208 0.001 . 1 . . . A 94 LEU N . 25660 1 1112 . 1 1 95 95 ILE H H 1 8.974 0.001 . 1 . . . A 95 ILE H . 25660 1 1113 . 1 1 95 95 ILE HA H 1 3.609 0.002 . 1 . . . A 95 ILE HA . 25660 1 1114 . 1 1 95 95 ILE HB H 1 1.955 0.001 . 1 . . . A 95 ILE HB . 25660 1 1115 . 1 1 95 95 ILE HG12 H 1 1.884 0.001 . 1 . . . A 95 ILE HG12 . 25660 1 1116 . 1 1 95 95 ILE HG13 H 1 0.956 0.001 . 1 . . . A 95 ILE HG13 . 25660 1 1117 . 1 1 95 95 ILE HG21 H 1 1.115 0.001 . 1 . . . A 95 ILE HG21 . 25660 1 1118 . 1 1 95 95 ILE HG22 H 1 1.115 0.001 . 1 . . . A 95 ILE HG22 . 25660 1 1119 . 1 1 95 95 ILE HG23 H 1 1.115 0.001 . 1 . . . A 95 ILE HG23 . 25660 1 1120 . 1 1 95 95 ILE HD11 H 1 0.882 0.001 . 1 . . . A 95 ILE HD11 . 25660 1 1121 . 1 1 95 95 ILE HD12 H 1 0.882 0.001 . 1 . . . A 95 ILE HD12 . 25660 1 1122 . 1 1 95 95 ILE HD13 H 1 0.882 0.001 . 1 . . . A 95 ILE HD13 . 25660 1 1123 . 1 1 95 95 ILE C C 13 176.351 0.001 . 1 . . . A 95 ILE C . 25660 1 1124 . 1 1 95 95 ILE CA C 13 66.222 0.001 . 1 . . . A 95 ILE CA . 25660 1 1125 . 1 1 95 95 ILE CB C 13 37.668 0.001 . 1 . . . A 95 ILE CB . 25660 1 1126 . 1 1 95 95 ILE CG1 C 13 31.889 0.001 . 1 . . . A 95 ILE CG1 . 25660 1 1127 . 1 1 95 95 ILE CG2 C 13 17.883 0.001 . 1 . . . A 95 ILE CG2 . 25660 1 1128 . 1 1 95 95 ILE CD1 C 13 14.288 0.001 . 1 . . . A 95 ILE CD1 . 25660 1 1129 . 1 1 95 95 ILE N N 15 120.159 0.001 . 1 . . . A 95 ILE N . 25660 1 1130 . 1 1 96 96 ALA H H 1 7.974 0.002 . 1 . . . A 96 ALA H . 25660 1 1131 . 1 1 96 96 ALA HA H 1 4.026 0.002 . 1 . . . A 96 ALA HA . 25660 1 1132 . 1 1 96 96 ALA HB1 H 1 1.314 0.002 . 1 . . . A 96 ALA HB1 . 25660 1 1133 . 1 1 96 96 ALA HB2 H 1 1.314 0.002 . 1 . . . A 96 ALA HB2 . 25660 1 1134 . 1 1 96 96 ALA HB3 H 1 1.314 0.002 . 1 . . . A 96 ALA HB3 . 25660 1 1135 . 1 1 96 96 ALA C C 13 180.700 0.001 . 1 . . . A 96 ALA C . 25660 1 1136 . 1 1 96 96 ALA CA C 13 54.933 0.001 . 1 . . . A 96 ALA CA . 25660 1 1137 . 1 1 96 96 ALA CB C 13 16.970 0.001 . 1 . . . A 96 ALA CB . 25660 1 1138 . 1 1 96 96 ALA N N 15 123.001 0.001 . 1 . . . A 96 ALA N . 25660 1 1139 . 1 1 97 97 TYR H H 1 8.089 0.005 . 1 . . . A 97 TYR H . 25660 1 1140 . 1 1 97 97 TYR HA H 1 4.197 0.001 . 1 . . . A 97 TYR HA . 25660 1 1141 . 1 1 97 97 TYR HB2 H 1 3.582 0.001 . 1 . . . A 97 TYR HB2 . 25660 1 1142 . 1 1 97 97 TYR HB3 H 1 3.044 0.001 . 1 . . . A 97 TYR HB3 . 25660 1 1143 . 1 1 97 97 TYR HD1 H 1 7.040 0.001 . 1 . . . A 97 TYR HD1 . 25660 1 1144 . 1 1 97 97 TYR HD2 H 1 6.491 0.001 . 1 . . . A 97 TYR HD2 . 25660 1 1145 . 1 1 97 97 TYR HE1 H 1 6.599 0.001 . 1 . . . A 97 TYR HE1 . 25660 1 1146 . 1 1 97 97 TYR HE2 H 1 5.457 0.001 . 1 . . . A 97 TYR HE2 . 25660 1 1147 . 1 1 97 97 TYR C C 13 176.278 0.001 . 1 . . . A 97 TYR C . 25660 1 1148 . 1 1 97 97 TYR CA C 13 61.456 0.001 . 1 . . . A 97 TYR CA . 25660 1 1149 . 1 1 97 97 TYR CB C 13 36.943 0.001 . 1 . . . A 97 TYR CB . 25660 1 1150 . 1 1 97 97 TYR N N 15 118.224 0.001 . 1 . . . A 97 TYR N . 25660 1 1151 . 1 1 98 98 LEU H H 1 8.982 0.002 . 1 . . . A 98 LEU H . 25660 1 1152 . 1 1 98 98 LEU HA H 1 3.334 0.001 . 1 . . . A 98 LEU HA . 25660 1 1153 . 1 1 98 98 LEU HB2 H 1 2.216 0.001 . 1 . . . A 98 LEU HB2 . 25660 1 1154 . 1 1 98 98 LEU HB3 H 1 1.264 0.002 . 1 . . . A 98 LEU HB3 . 25660 1 1155 . 1 1 98 98 LEU HG H 1 2.106 0.001 . 1 . . . A 98 LEU HG . 25660 1 1156 . 1 1 98 98 LEU HD11 H 1 1.019 0.001 . 1 . . . A 98 LEU HD11 . 25660 1 1157 . 1 1 98 98 LEU HD12 H 1 1.019 0.001 . 1 . . . A 98 LEU HD12 . 25660 1 1158 . 1 1 98 98 LEU HD13 H 1 1.019 0.001 . 1 . . . A 98 LEU HD13 . 25660 1 1159 . 1 1 98 98 LEU HD21 H 1 0.544 0.001 . 1 . . . A 98 LEU HD21 . 25660 1 1160 . 1 1 98 98 LEU HD22 H 1 0.544 0.001 . 1 . . . A 98 LEU HD22 . 25660 1 1161 . 1 1 98 98 LEU HD23 H 1 0.544 0.001 . 1 . . . A 98 LEU HD23 . 25660 1 1162 . 1 1 98 98 LEU C C 13 179.188 0.001 . 1 . . . A 98 LEU C . 25660 1 1163 . 1 1 98 98 LEU CA C 13 57.650 0.001 . 1 . . . A 98 LEU CA . 25660 1 1164 . 1 1 98 98 LEU CB C 13 41.645 0.001 . 1 . . . A 98 LEU CB . 25660 1 1165 . 1 1 98 98 LEU CG C 13 25.694 0.001 . 1 . . . A 98 LEU CG . 25660 1 1166 . 1 1 98 98 LEU CD1 C 13 25.508 0.001 . 1 . . . A 98 LEU CD1 . 25660 1 1167 . 1 1 98 98 LEU CD2 C 13 22.455 0.001 . 1 . . . A 98 LEU CD2 . 25660 1 1168 . 1 1 98 98 LEU N N 15 119.118 0.001 . 1 . . . A 98 LEU N . 25660 1 1169 . 1 1 99 99 LYS H H 1 8.945 0.001 . 1 . . . A 99 LYS H . 25660 1 1170 . 1 1 99 99 LYS HA H 1 2.549 0.002 . 1 . . . A 99 LYS HA . 25660 1 1171 . 1 1 99 99 LYS HB2 H 1 1.482 0.004 . 1 . . . A 99 LYS HB2 . 25660 1 1172 . 1 1 99 99 LYS HB3 H 1 1.249 0.002 . 1 . . . A 99 LYS HB3 . 25660 1 1173 . 1 1 99 99 LYS HG2 H 1 0.712 0.001 . 1 . . . A 99 LYS HG2 . 25660 1 1174 . 1 1 99 99 LYS HG3 H 1 0.246 0.003 . 1 . . . A 99 LYS HG3 . 25660 1 1175 . 1 1 99 99 LYS HD2 H 1 1.233 0.001 . 1 . . . A 99 LYS HD2 . 25660 1 1176 . 1 1 99 99 LYS HD3 H 1 1.180 0.002 . 1 . . . A 99 LYS HD3 . 25660 1 1177 . 1 1 99 99 LYS HE2 H 1 2.631 0.002 . 1 . . . A 99 LYS HE2 . 25660 1 1178 . 1 1 99 99 LYS HE3 H 1 2.631 0.002 . 1 . . . A 99 LYS HE3 . 25660 1 1179 . 1 1 99 99 LYS C C 13 176.653 0.001 . 1 . . . A 99 LYS C . 25660 1 1180 . 1 1 99 99 LYS CA C 13 59.190 0.001 . 1 . . . A 99 LYS CA . 25660 1 1181 . 1 1 99 99 LYS CB C 13 31.869 0.001 . 1 . . . A 99 LYS CB . 25660 1 1182 . 1 1 99 99 LYS CG C 13 24.548 0.001 . 1 . . . A 99 LYS CG . 25660 1 1183 . 1 1 99 99 LYS CD C 13 29.179 0.001 . 1 . . . A 99 LYS CD . 25660 1 1184 . 1 1 99 99 LYS CE C 13 41.722 0.001 . 1 . . . A 99 LYS CE . 25660 1 1185 . 1 1 99 99 LYS N N 15 123.889 0.001 . 1 . . . A 99 LYS N . 25660 1 1186 . 1 1 100 100 LYS H H 1 6.724 0.006 . 1 . . . A 100 LYS H . 25660 1 1187 . 1 1 100 100 LYS HA H 1 3.976 0.002 . 1 . . . A 100 LYS HA . 25660 1 1188 . 1 1 100 100 LYS HB2 H 1 1.673 0.001 . 1 . . . A 100 LYS HB2 . 25660 1 1189 . 1 1 100 100 LYS HB3 H 1 1.642 0.002 . 1 . . . A 100 LYS HB3 . 25660 1 1190 . 1 1 100 100 LYS HG2 H 1 1.261 0.001 . 1 . . . A 100 LYS HG2 . 25660 1 1191 . 1 1 100 100 LYS HG3 H 1 1.119 0.001 . 1 . . . A 100 LYS HG3 . 25660 1 1192 . 1 1 100 100 LYS HD2 H 1 1.606 0.002 . 1 . . . A 100 LYS HD2 . 25660 1 1193 . 1 1 100 100 LYS HD3 H 1 1.606 0.002 . 1 . . . A 100 LYS HD3 . 25660 1 1194 . 1 1 100 100 LYS HE2 H 1 2.885 0.003 . 1 . . . A 100 LYS HE2 . 25660 1 1195 . 1 1 100 100 LYS HE3 H 1 2.885 0.003 . 1 . . . A 100 LYS HE3 . 25660 1 1196 . 1 1 100 100 LYS C C 13 178.363 0.001 . 1 . . . A 100 LYS C . 25660 1 1197 . 1 1 100 100 LYS CA C 13 57.655 0.001 . 1 . . . A 100 LYS CA . 25660 1 1198 . 1 1 100 100 LYS CB C 13 33.175 0.001 . 1 . . . A 100 LYS CB . 25660 1 1199 . 1 1 100 100 LYS CG C 13 24.236 0.001 . 1 . . . A 100 LYS CG . 25660 1 1200 . 1 1 100 100 LYS CD C 13 29.587 0.001 . 1 . . . A 100 LYS CD . 25660 1 1201 . 1 1 100 100 LYS CE C 13 41.733 0.001 . 1 . . . A 100 LYS CE . 25660 1 1202 . 1 1 100 100 LYS N N 15 116.726 0.001 . 1 . . . A 100 LYS N . 25660 1 1203 . 1 1 101 101 ALA H H 1 8.539 0.002 . 1 . . . A 101 ALA H . 25660 1 1204 . 1 1 101 101 ALA HA H 1 3.795 0.001 . 1 . . . A 101 ALA HA . 25660 1 1205 . 1 1 101 101 ALA HB1 H 1 0.460 0.003 . 1 . . . A 101 ALA HB1 . 25660 1 1206 . 1 1 101 101 ALA HB2 H 1 0.460 0.003 . 1 . . . A 101 ALA HB2 . 25660 1 1207 . 1 1 101 101 ALA HB3 H 1 0.460 0.003 . 1 . . . A 101 ALA HB3 . 25660 1 1208 . 1 1 101 101 ALA C C 13 179.576 0.001 . 1 . . . A 101 ALA C . 25660 1 1209 . 1 1 101 101 ALA CA C 13 54.401 0.001 . 1 . . . A 101 ALA CA . 25660 1 1210 . 1 1 101 101 ALA CB C 13 18.353 0.001 . 1 . . . A 101 ALA CB . 25660 1 1211 . 1 1 101 101 ALA N N 15 119.416 0.001 . 1 . . . A 101 ALA N . 25660 1 1212 . 1 1 102 102 THR H H 1 7.810 0.004 . 1 . . . A 102 THR H . 25660 1 1213 . 1 1 102 102 THR HA H 1 4.157 0.001 . 1 . . . A 102 THR HA . 25660 1 1214 . 1 1 102 102 THR HB H 1 4.625 0.001 . 1 . . . A 102 THR HB . 25660 1 1215 . 1 1 102 102 THR HG21 H 1 0.896 0.002 . 1 . . . A 102 THR HG21 . 25660 1 1216 . 1 1 102 102 THR HG22 H 1 0.896 0.002 . 1 . . . A 102 THR HG22 . 25660 1 1217 . 1 1 102 102 THR HG23 H 1 0.896 0.002 . 1 . . . A 102 THR HG23 . 25660 1 1218 . 1 1 102 102 THR C C 13 172.872 0.001 . 1 . . . A 102 THR C . 25660 1 1219 . 1 1 102 102 THR CA C 13 61.954 0.001 . 1 . . . A 102 THR CA . 25660 1 1220 . 1 1 102 102 THR CB C 13 69.403 0.001 . 1 . . . A 102 THR CB . 25660 1 1221 . 1 1 102 102 THR CG2 C 13 21.945 0.001 . 1 . . . A 102 THR CG2 . 25660 1 1222 . 1 1 102 102 THR N N 15 101.974 0.001 . 1 . . . A 102 THR N . 25660 1 1223 . 1 1 103 103 ASN H H 1 6.968 0.007 . 1 . . . A 103 ASN H . 25660 1 1224 . 1 1 103 103 ASN HA H 1 4.767 0.001 . 1 . . . A 103 ASN HA . 25660 1 1225 . 1 1 103 103 ASN HB2 H 1 2.714 0.002 . 1 . . . A 103 ASN HB2 . 25660 1 1226 . 1 1 103 103 ASN HB3 H 1 2.387 0.002 . 1 . . . A 103 ASN HB3 . 25660 1 1227 . 1 1 103 103 ASN HD21 H 1 6.404 0.002 . 1 . . . A 103 ASN HD21 . 25660 1 1228 . 1 1 103 103 ASN HD22 H 1 7.807 0.001 . 1 . . . A 103 ASN HD22 . 25660 1 1229 . 1 1 103 103 ASN C C 13 173.663 0.001 . 1 . . . A 103 ASN C . 25660 1 1230 . 1 1 103 103 ASN CA C 13 52.469 0.001 . 1 . . . A 103 ASN CA . 25660 1 1231 . 1 1 103 103 ASN CB C 13 41.376 0.001 . 1 . . . A 103 ASN CB . 25660 1 1232 . 1 1 103 103 ASN N N 15 118.372 0.001 . 1 . . . A 103 ASN N . 25660 1 1233 . 1 1 103 103 ASN ND2 N 15 114.098 0.001 . 1 . . . A 103 ASN ND2 . 25660 1 1234 . 1 1 104 104 GLU H H 1 7.157 0.008 . 1 . . . A 104 GLU H . 25660 1 1235 . 1 1 104 104 GLU HA H 1 4.135 0.001 . 1 . . . A 104 GLU HA . 25660 1 1236 . 1 1 104 104 GLU HB2 H 1 1.886 0.001 . 1 . . . A 104 GLU HB2 . 25660 1 1237 . 1 1 104 104 GLU HB3 H 1 1.810 0.001 . 1 . . . A 104 GLU HB3 . 25660 1 1238 . 1 1 104 104 GLU HG2 H 1 2.169 0.002 . 1 . . . A 104 GLU HG2 . 25660 1 1239 . 1 1 104 104 GLU HG3 H 1 2.169 0.002 . 1 . . . A 104 GLU HG3 . 25660 1 1240 . 1 1 104 104 GLU C C 13 180.562 0.001 . 1 . . . A 104 GLU C . 25660 1 1241 . 1 1 104 104 GLU CA C 13 57.673 0.001 . 1 . . . A 104 GLU CA . 25660 1 1242 . 1 1 104 104 GLU CB C 13 30.937 0.001 . 1 . . . A 104 GLU CB . 25660 1 1243 . 1 1 104 104 GLU CG C 13 35.972 0.001 . 1 . . . A 104 GLU CG . 25660 1 1244 . 1 1 104 104 GLU N N 15 124.633 0.001 . 1 . . . A 104 GLU N . 25660 1 1245 . 2 2 1 1 HEM HA71 H 1 4.062 0.001 . 1 . . . B 105 HEM HA71 . 25660 1 1246 . 2 2 1 1 HEM HA72 H 1 3.311 0.001 . 1 . . . B 105 HEM HA72 . 25660 1 1247 . 2 2 1 1 HEM HAM H 1 9.167 0.001 . 1 . . . B 105 HEM HAM . 25660 1 1248 . 2 2 1 1 HEM HB63 H 1 3.680 0.001 . 1 . . . B 105 HEM HB63 . 25660 1 1249 . 2 2 1 1 HEM HB64 H 1 2.580 0.001 . 1 . . . B 105 HEM HB64 . 25660 1 1250 . 2 2 1 1 HEM HB73 H 1 2.346 0.001 . 1 . . . B 105 HEM HB73 . 25660 1 1251 . 2 2 1 1 HEM HB74 H 1 3.001 0.001 . 1 . . . B 105 HEM HB74 . 25660 1 1252 . 2 2 1 1 HEM HBM H 1 9.530 0.008 . 1 . . . B 105 HEM HBM . 25660 1 1253 . 2 2 1 1 HEM HDM H 1 8.884 0.001 . 1 . . . B 105 HEM HDM . 25660 1 1254 . 2 2 1 1 HEM HGM H 1 9.571 0.001 . 1 . . . B 105 HEM HGM . 25660 1 1255 . 2 2 1 1 HEM HT2A H 1 5.109 0.001 . 1 . . . B 105 HEM HT2A . 25660 1 1256 . 2 2 1 1 HEM HT4A H 1 6.272 0.001 . 1 . . . B 105 HEM HT4A . 25660 1 1257 . 2 2 1 1 HEM HA6 H 1 4.389 0.001 . 1 . . . B 105 HEM QA6 . 25660 1 1258 . 2 2 1 1 HEM HM1 H 1 3.403 0.001 . 1 . . . B 105 HEM QM1 . 25660 1 1259 . 2 2 1 1 HEM HM3 H 1 3.735 0.001 . 1 . . . B 105 HEM QM3 . 25660 1 1260 . 2 2 1 1 HEM HM5 H 1 3.342 0.001 . 1 . . . B 105 HEM QM5 . 25660 1 1261 . 2 2 1 1 HEM HM8 H 1 2.057 0.001 . 1 . . . B 105 HEM QM8 . 25660 1 1262 . 2 2 1 1 HEM HT2 H 1 1.380 0.001 . 1 . . . B 105 HEM QT2 . 25660 1 1263 . 2 2 1 1 HEM HT4 H 1 2.461 0.001 . 1 . . . B 105 HEM QT4 . 25660 1 stop_ save_