data_25907 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25907 _Entry.Title ; solution structure of reduced human cytochrome c ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-11-24 _Entry.Accession_date 2015-12-01 _Entry.Last_release_date 2016-02-15 _Entry.Original_release_date 2016-02-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.97 _Entry.Original_NMR_STAR_version 3.1.1.61 _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 Mizue Imai . . . . 25907 2 Tomohide Saio . . . . 25907 3 Hiroyuki Kumeta . . . . 25907 4 Takeshi Uchida . . . . 25907 5 Fuyuhiko Inagaki . . . . 25907 6 Koichiro Ishimori . . . . 25907 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' . 25907 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'cytochrome c' . 25907 'electron transfer' . 25907 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25907 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 466 25907 '15N chemical shifts' 108 25907 '1H chemical shifts' 794 25907 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 . . 2016-02-15 . original BMRB . 25907 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25908 'oxidized human cytochrome c' 25907 PDB 2N9I 'BMRB Entry Tracking System' 25907 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25907 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26718409 _Citation.Full_citation . _Citation.Title ; Investigation of the redox-dependent modulation of structure and dynamics in human cytochrome c ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 469 _Citation.Journal_issue 4 _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 978 _Citation.Page_last 984 _Citation.Year 2016 _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 Mizue Imai . . . . 25907 1 2 Tomohide Saio . . . . 25907 1 3 Hiroyuki Kumeta . . . . 25907 1 4 Takeshi Uchida . . . . 25907 1 5 Fuyuhiko Inagaki . . . . 25907 1 6 Koichiro Ishimori . . . . 25907 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25907 _Assembly.ID 1 _Assembly.Name 'reduced human cytochrome c' _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 'Cytochrome c' 1 $Cyt_c A . yes native no no . . . 25907 1 2 'HEME C' 2 $entity_HEC B . yes native no no . . . 25907 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 thioether single . 1 'Cytochrome c' 1 CYS 14 14 SG . 2 'HEME C' 2 HEC 1 1 CAB . . 14 CYS . . . 1 HEC . 25907 1 2 thioether single . 1 'Cytochrome c' 1 CYS 17 17 SG . 2 'HEME C' 2 HEC 1 1 CAC . . 17 CYS . . . 1 HEC . 25907 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 14 14 HG . 14 . . 25907 1 2 . 1 1 CYS 17 17 HG . 17 . . 25907 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Cyt_c _Entity.Sf_category entity _Entity.Sf_framecode Cyt_c _Entity.Entry_ID 25907 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Cyt_c _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 GQAPGYSYTAANKNKGIIWG 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 no _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 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11640.677 _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 . 25907 1 2 2 ASP . 25907 1 3 3 VAL . 25907 1 4 4 GLU . 25907 1 5 5 LYS . 25907 1 6 6 GLY . 25907 1 7 7 LYS . 25907 1 8 8 LYS . 25907 1 9 9 ILE . 25907 1 10 10 PHE . 25907 1 11 11 ILE . 25907 1 12 12 MET . 25907 1 13 13 LYS . 25907 1 14 14 CYS . 25907 1 15 15 SER . 25907 1 16 16 GLN . 25907 1 17 17 CYS . 25907 1 18 18 HIS . 25907 1 19 19 THR . 25907 1 20 20 VAL . 25907 1 21 21 GLU . 25907 1 22 22 LYS . 25907 1 23 23 GLY . 25907 1 24 24 GLY . 25907 1 25 25 LYS . 25907 1 26 26 HIS . 25907 1 27 27 LYS . 25907 1 28 28 THR . 25907 1 29 29 GLY . 25907 1 30 30 PRO . 25907 1 31 31 ASN . 25907 1 32 32 LEU . 25907 1 33 33 HIS . 25907 1 34 34 GLY . 25907 1 35 35 LEU . 25907 1 36 36 PHE . 25907 1 37 37 GLY . 25907 1 38 38 ARG . 25907 1 39 39 LYS . 25907 1 40 40 THR . 25907 1 41 41 GLY . 25907 1 42 42 GLN . 25907 1 43 43 ALA . 25907 1 44 44 PRO . 25907 1 45 45 GLY . 25907 1 46 46 TYR . 25907 1 47 47 SER . 25907 1 48 48 TYR . 25907 1 49 49 THR . 25907 1 50 50 ALA . 25907 1 51 51 ALA . 25907 1 52 52 ASN . 25907 1 53 53 LYS . 25907 1 54 54 ASN . 25907 1 55 55 LYS . 25907 1 56 56 GLY . 25907 1 57 57 ILE . 25907 1 58 58 ILE . 25907 1 59 59 TRP . 25907 1 60 60 GLY . 25907 1 61 61 GLU . 25907 1 62 62 ASP . 25907 1 63 63 THR . 25907 1 64 64 LEU . 25907 1 65 65 MET . 25907 1 66 66 GLU . 25907 1 67 67 TYR . 25907 1 68 68 LEU . 25907 1 69 69 GLU . 25907 1 70 70 ASN . 25907 1 71 71 PRO . 25907 1 72 72 LYS . 25907 1 73 73 LYS . 25907 1 74 74 TYR . 25907 1 75 75 ILE . 25907 1 76 76 PRO . 25907 1 77 77 GLY . 25907 1 78 78 THR . 25907 1 79 79 LYS . 25907 1 80 80 MET . 25907 1 81 81 ILE . 25907 1 82 82 PHE . 25907 1 83 83 VAL . 25907 1 84 84 GLY . 25907 1 85 85 ILE . 25907 1 86 86 LYS . 25907 1 87 87 LYS . 25907 1 88 88 LYS . 25907 1 89 89 GLU . 25907 1 90 90 GLU . 25907 1 91 91 ARG . 25907 1 92 92 ALA . 25907 1 93 93 ASP . 25907 1 94 94 LEU . 25907 1 95 95 ILE . 25907 1 96 96 ALA . 25907 1 97 97 TYR . 25907 1 98 98 LEU . 25907 1 99 99 LYS . 25907 1 100 100 LYS . 25907 1 101 101 ALA . 25907 1 102 102 THR . 25907 1 103 103 ASN . 25907 1 104 104 GLU . 25907 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 25907 1 . ASP 2 2 25907 1 . VAL 3 3 25907 1 . GLU 4 4 25907 1 . LYS 5 5 25907 1 . GLY 6 6 25907 1 . LYS 7 7 25907 1 . LYS 8 8 25907 1 . ILE 9 9 25907 1 . PHE 10 10 25907 1 . ILE 11 11 25907 1 . MET 12 12 25907 1 . LYS 13 13 25907 1 . CYS 14 14 25907 1 . SER 15 15 25907 1 . GLN 16 16 25907 1 . CYS 17 17 25907 1 . HIS 18 18 25907 1 . THR 19 19 25907 1 . VAL 20 20 25907 1 . GLU 21 21 25907 1 . LYS 22 22 25907 1 . GLY 23 23 25907 1 . GLY 24 24 25907 1 . LYS 25 25 25907 1 . HIS 26 26 25907 1 . LYS 27 27 25907 1 . THR 28 28 25907 1 . GLY 29 29 25907 1 . PRO 30 30 25907 1 . ASN 31 31 25907 1 . LEU 32 32 25907 1 . HIS 33 33 25907 1 . GLY 34 34 25907 1 . LEU 35 35 25907 1 . PHE 36 36 25907 1 . GLY 37 37 25907 1 . ARG 38 38 25907 1 . LYS 39 39 25907 1 . THR 40 40 25907 1 . GLY 41 41 25907 1 . GLN 42 42 25907 1 . ALA 43 43 25907 1 . PRO 44 44 25907 1 . GLY 45 45 25907 1 . TYR 46 46 25907 1 . SER 47 47 25907 1 . TYR 48 48 25907 1 . THR 49 49 25907 1 . ALA 50 50 25907 1 . ALA 51 51 25907 1 . ASN 52 52 25907 1 . LYS 53 53 25907 1 . ASN 54 54 25907 1 . LYS 55 55 25907 1 . GLY 56 56 25907 1 . ILE 57 57 25907 1 . ILE 58 58 25907 1 . TRP 59 59 25907 1 . GLY 60 60 25907 1 . GLU 61 61 25907 1 . ASP 62 62 25907 1 . THR 63 63 25907 1 . LEU 64 64 25907 1 . MET 65 65 25907 1 . GLU 66 66 25907 1 . TYR 67 67 25907 1 . LEU 68 68 25907 1 . GLU 69 69 25907 1 . ASN 70 70 25907 1 . PRO 71 71 25907 1 . LYS 72 72 25907 1 . LYS 73 73 25907 1 . TYR 74 74 25907 1 . ILE 75 75 25907 1 . PRO 76 76 25907 1 . GLY 77 77 25907 1 . THR 78 78 25907 1 . LYS 79 79 25907 1 . MET 80 80 25907 1 . ILE 81 81 25907 1 . PHE 82 82 25907 1 . VAL 83 83 25907 1 . GLY 84 84 25907 1 . ILE 85 85 25907 1 . LYS 86 86 25907 1 . LYS 87 87 25907 1 . LYS 88 88 25907 1 . GLU 89 89 25907 1 . GLU 90 90 25907 1 . ARG 91 91 25907 1 . ALA 92 92 25907 1 . ASP 93 93 25907 1 . LEU 94 94 25907 1 . ILE 95 95 25907 1 . ALA 96 96 25907 1 . TYR 97 97 25907 1 . LEU 98 98 25907 1 . LYS 99 99 25907 1 . LYS 100 100 25907 1 . ALA 101 101 25907 1 . THR 102 102 25907 1 . ASN 103 103 25907 1 . GLU 104 104 25907 1 stop_ save_ save_entity_HEC _Entity.Sf_category entity _Entity.Sf_framecode entity_HEC _Entity.Entry_ID 25907 _Entity.ID 2 _Entity.BMRB_code HEC _Entity.Name 'HEME C' _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 HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _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 618.503 _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 'HEME C' BMRB 25907 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'HEME C' BMRB 25907 2 HEC 'Three letter code' 25907 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 HEC $chem_comp_HEC 25907 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 25907 _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 $Cyt_c . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25907 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 25907 _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 $Cyt_c . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . pET21 . . . 25907 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC _Chem_comp.Entry_ID 25907 _Chem_comp.ID HEC _Chem_comp.Provenance PDB _Chem_comp.Name 'HEME C' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEC _Chem_comp.PDB_code HEC _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 HEC _Chem_comp.Number_atoms_all 77 _Chem_comp.Number_atoms_nh 43 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C34H34N4O4.Fe/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;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; ; _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _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 'not provided' _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1DY7 _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 CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 25907 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25907 HEC CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES CACTVS 3.341 25907 HEC C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES_CANONICAL CACTVS 3.341 25907 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 25907 HEC ; InChI=1S/C34H34N4O4.Fe/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;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; ; InChI InChI 1.03 25907 HEC O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C SMILES ACDLabs 10.04 25907 HEC 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'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron ; 'SYSTEMATIC NAME' ACDLabs 10.04 25907 HEC 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 FE FE FE FE . FE . . N 0 . . . 0 no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 25907 HEC CHA CHA CHA CHA . C . . N 0 . . . 1 no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 25907 HEC CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 25907 HEC CHC CHC CHC CHC . C . . N 0 . . . 1 no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 25907 HEC CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 25907 HEC NA NA NA 'N A' . N . . N 0 . . . 1 yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 25907 HEC C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 25907 HEC C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 25907 HEC C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 25907 HEC C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 25907 HEC CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 25907 HEC CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 25907 HEC CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 25907 HEC CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 25907 HEC O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 25907 HEC O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 25907 HEC NB NB NB 'N B' . N . . N 0 . . . 1 yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 25907 HEC C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 25907 HEC C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 25907 HEC C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 25907 HEC C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 25907 HEC CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 25907 HEC CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 25907 HEC CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 25907 HEC NC NC NC 'N C' . N . . N 0 . . . 1 yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 25907 HEC C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 25907 HEC C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 25907 HEC C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 25907 HEC C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 25907 HEC CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 25907 HEC CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 25907 HEC CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 25907 HEC ND ND ND 'N D' . N . . N 0 . . . 1 yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 25907 HEC C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 25907 HEC C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 25907 HEC C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 25907 HEC C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 25907 HEC CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 25907 HEC CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 25907 HEC CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 25907 HEC CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 25907 HEC O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 25907 HEC O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 25907 HEC HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 25907 HEC HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 25907 HEC HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 25907 HEC HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 25907 HEC HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 25907 HEC HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 25907 HEC HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 25907 HEC HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 25907 HEC HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 25907 HEC HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 25907 HEC HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 25907 HEC H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 25907 HEC HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 25907 HEC HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 25907 HEC HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 25907 HEC HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 25907 HEC HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 25907 HEC HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 25907 HEC HBB3 HBB3 HBB3 3HBB . H . . N 0 . . . 0 no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 25907 HEC HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 25907 HEC HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 25907 HEC HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 25907 HEC HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 25907 HEC HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 25907 HEC HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 25907 HEC HBC3 HBC3 HBC3 3HBC . H . . N 0 . . . 0 no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 25907 HEC HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 25907 HEC HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 25907 HEC HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 25907 HEC HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 25907 HEC HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 25907 HEC HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 25907 HEC HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 25907 HEC H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 25907 HEC 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 FE NA no N 1 . 25907 HEC 2 . SING FE NB no N 2 . 25907 HEC 3 . SING FE NC no N 3 . 25907 HEC 4 . SING FE ND no N 4 . 25907 HEC 5 . DOUB CHA C1A no N 5 . 25907 HEC 6 . SING CHA C4D no N 6 . 25907 HEC 7 . SING CHA HHA no N 7 . 25907 HEC 8 . DOUB CHB C4A no N 8 . 25907 HEC 9 . SING CHB C1B no N 9 . 25907 HEC 10 . SING CHB HHB no N 10 . 25907 HEC 11 . DOUB CHC C4B no N 11 . 25907 HEC 12 . SING CHC C1C no N 12 . 25907 HEC 13 . SING CHC HHC no N 13 . 25907 HEC 14 . DOUB CHD C4C no N 14 . 25907 HEC 15 . SING CHD C1D no N 15 . 25907 HEC 16 . SING CHD HHD no N 16 . 25907 HEC 17 . SING NA C1A yes N 17 . 25907 HEC 18 . SING NA C4A yes N 18 . 25907 HEC 19 . SING C1A C2A yes N 19 . 25907 HEC 20 . DOUB C2A C3A yes N 20 . 25907 HEC 21 . SING C2A CAA no N 21 . 25907 HEC 22 . SING C3A C4A yes N 22 . 25907 HEC 23 . SING C3A CMA no N 23 . 25907 HEC 24 . SING CMA HMA1 no N 24 . 25907 HEC 25 . SING CMA HMA2 no N 25 . 25907 HEC 26 . SING CMA HMA3 no N 26 . 25907 HEC 27 . SING CAA CBA no N 27 . 25907 HEC 28 . SING CAA HAA1 no N 28 . 25907 HEC 29 . SING CAA HAA2 no N 29 . 25907 HEC 30 . SING CBA CGA no N 30 . 25907 HEC 31 . SING CBA HBA1 no N 31 . 25907 HEC 32 . SING CBA HBA2 no N 32 . 25907 HEC 33 . DOUB CGA O1A no N 33 . 25907 HEC 34 . SING CGA O2A no N 34 . 25907 HEC 35 . SING O2A H2A no N 35 . 25907 HEC 36 . SING NB C1B yes N 36 . 25907 HEC 37 . SING NB C4B yes N 37 . 25907 HEC 38 . DOUB C1B C2B yes N 38 . 25907 HEC 39 . SING C2B C3B yes N 39 . 25907 HEC 40 . SING C2B CMB no N 40 . 25907 HEC 41 . SING C3B C4B yes N 41 . 25907 HEC 42 . DOUB C3B CAB no E 42 . 25907 HEC 43 . SING CMB HMB1 no N 43 . 25907 HEC 44 . SING CMB HMB2 no N 44 . 25907 HEC 45 . SING CMB HMB3 no N 45 . 25907 HEC 46 . SING CAB CBB no N 46 . 25907 HEC 47 . SING CAB HAB no N 47 . 25907 HEC 48 . SING CBB HBB1 no N 48 . 25907 HEC 49 . SING CBB HBB2 no N 49 . 25907 HEC 50 . SING CBB HBB3 no N 50 . 25907 HEC 51 . SING NC C1C yes N 51 . 25907 HEC 52 . SING NC C4C yes N 52 . 25907 HEC 53 . DOUB C1C C2C yes N 53 . 25907 HEC 54 . SING C2C C3C yes N 54 . 25907 HEC 55 . SING C2C CMC no N 55 . 25907 HEC 56 . SING C3C C4C yes N 56 . 25907 HEC 57 . DOUB C3C CAC no E 57 . 25907 HEC 58 . SING CMC HMC1 no N 58 . 25907 HEC 59 . SING CMC HMC2 no N 59 . 25907 HEC 60 . SING CMC HMC3 no N 60 . 25907 HEC 61 . SING CAC CBC no N 61 . 25907 HEC 62 . SING CAC HAC no N 62 . 25907 HEC 63 . SING CBC HBC1 no N 63 . 25907 HEC 64 . SING CBC HBC2 no N 64 . 25907 HEC 65 . SING CBC HBC3 no N 65 . 25907 HEC 66 . SING ND C1D yes N 66 . 25907 HEC 67 . SING ND C4D yes N 67 . 25907 HEC 68 . DOUB C1D C2D yes N 68 . 25907 HEC 69 . SING C2D C3D yes N 69 . 25907 HEC 70 . SING C2D CMD no N 70 . 25907 HEC 71 . DOUB C3D C4D yes N 71 . 25907 HEC 72 . SING C3D CAD no N 72 . 25907 HEC 73 . SING CMD HMD1 no N 73 . 25907 HEC 74 . SING CMD HMD2 no N 74 . 25907 HEC 75 . SING CMD HMD3 no N 75 . 25907 HEC 76 . SING CAD CBD no N 76 . 25907 HEC 77 . SING CAD HAD1 no N 77 . 25907 HEC 78 . SING CAD HAD2 no N 78 . 25907 HEC 79 . SING CBD CGD no N 79 . 25907 HEC 80 . SING CBD HBD1 no N 80 . 25907 HEC 81 . SING CBD HBD2 no N 81 . 25907 HEC 82 . DOUB CGD O1D no N 82 . 25907 HEC 83 . SING CGD O2D no N 83 . 25907 HEC 84 . SING O2D H2D no N 84 . 25907 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25907 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'Cyt c' '[U-99% 13C; U-99% 15N]' . . 1 $Cyt_c . protein . 0.5 1 mM . . . . 25907 1 2 'sodium phosphate' 'natural abundance' . . . . . buffer 50 . . mM . . . . 25907 1 3 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 25907 1 4 D2O [U-2H] . . . . . solvent 5 . . % . . . . 25907 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25907 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Cyt c' 'natural abundance' . . 1 $Cyt_c . protein 1 . . mM . . . . 25907 2 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 25907 2 3 D2O [U-2H] . . . . . solvent 100 . . % . . . . 25907 2 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 25907 _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' 50 . mM 25907 1 pH 6.8 . pH 25907 1 pressure 1 . atm 25907 1 temperature 298 . K 25907 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25907 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25907 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25907 1 stop_ save_ save_TALOS+ _Software.Sf_category software _Software.Sf_framecode TALOS+ _Software.Entry_ID 25907 _Software.ID 2 _Software.Name TALOS+ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Yang Shen, Frank Delaglio,Gabriel Cornilescu,Ad Bax' . . 25907 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25907 2 refinement 25907 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25907 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25907 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25907 3 'data analysis' 25907 3 'peak picking' 25907 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25907 _Software.ID 4 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 25907 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25907 4 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 25907 _Software.ID 5 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 25907 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25907 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_migi800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode migi800 _NMR_spectrometer.Entry_ID 25907 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_pegasus600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode pegasus600 _NMR_spectrometer.Entry_ID 25907 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_libra600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode libra600 _NMR_spectrometer.Entry_ID 25907 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25907 _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 migi800 Agilent INOVA . 800 . . . 25907 1 2 pegasus600 Agilent INOVA . 600 . . . 25907 1 3 libra600 Agilent INOVA . 600 'cold probe' . . 25907 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 25907 _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 . . . . . . . . . . . . . . . . . . . . . 25907 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25907 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25907 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25907 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25907 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25907 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25907 1 8 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25907 1 9 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25907 1 10 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25907 1 11 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25907 1 12 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25907 1 13 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25907 1 14 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25907 1 15 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25907 1 16 '3D HNCAHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25907 1 17 '3D HCCH TOCSY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25907 1 18 '3D HCCH TOCSY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25907 1 19 HbCbCgCdHd no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25907 1 20 HbCbCgCdCeHe no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25907 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 25907 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25907 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . . . . . 25907 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25907 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 25907 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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' 1 $sample_1 isotropic 25907 1 2 '2D 1H-13C HSQC aliphatic' 1 $sample_1 isotropic 25907 1 3 '2D 1H-13C HSQC aromatic' 1 $sample_1 isotropic 25907 1 7 '3D HNCO' 1 $sample_1 isotropic 25907 1 12 '3D 1H-15N NOESY' 1 $sample_1 isotropic 25907 1 13 '3D 1H-13C NOESY aliphatic' 1 $sample_1 isotropic 25907 1 14 '3D 1H-13C NOESY aromatic' 1 $sample_1 isotropic 25907 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 3.442 0.01 . . . . . A 1 GLY HA2 . 25907 1 2 . 1 1 1 1 GLY HA3 H 1 3.851 0.01 . . . . . A 1 GLY HA3 . 25907 1 3 . 1 1 1 1 GLY C C 13 169.050 0.1 . . . . . A 1 GLY C . 25907 1 4 . 1 1 1 1 GLY CA C 13 43.217 0.1 . . . . . A 1 GLY CA . 25907 1 5 . 1 1 2 2 ASP H H 1 9.610 0.01 . . . . . A 2 ASP H . 25907 1 6 . 1 1 2 2 ASP HA H 1 4.870 0.01 . . . . . A 2 ASP HA . 25907 1 7 . 1 1 2 2 ASP HB2 H 1 2.482 0.01 . . . . . A 2 ASP HB2 . 25907 1 8 . 1 1 2 2 ASP HB3 H 1 2.851 0.01 . . . . . A 2 ASP HB3 . 25907 1 9 . 1 1 2 2 ASP C C 13 175.978 0.1 . . . . . A 2 ASP C . 25907 1 10 . 1 1 2 2 ASP CA C 13 53.136 0.1 . . . . . A 2 ASP CA . 25907 1 11 . 1 1 2 2 ASP CB C 13 42.711 0.1 . . . . . A 2 ASP CB . 25907 1 12 . 1 1 2 2 ASP N N 15 124.809 0.1 . . . . . A 2 ASP N . 25907 1 13 . 1 1 3 3 VAL H H 1 8.637 0.01 . . . . . A 3 VAL H . 25907 1 14 . 1 1 3 3 VAL HA H 1 3.671 0.01 . . . . . A 3 VAL HA . 25907 1 15 . 1 1 3 3 VAL HB H 1 2.205 0.01 . . . . . A 3 VAL HB . 25907 1 16 . 1 1 3 3 VAL HG11 H 1 1.088 0.01 . . . . . A 3 VAL HG11 . 25907 1 17 . 1 1 3 3 VAL HG12 H 1 1.088 0.01 . . . . . A 3 VAL HG12 . 25907 1 18 . 1 1 3 3 VAL HG13 H 1 1.088 0.01 . . . . . A 3 VAL HG13 . 25907 1 19 . 1 1 3 3 VAL HG21 H 1 1.065 0.01 . . . . . A 3 VAL HG21 . 25907 1 20 . 1 1 3 3 VAL HG22 H 1 1.065 0.01 . . . . . A 3 VAL HG22 . 25907 1 21 . 1 1 3 3 VAL HG23 H 1 1.065 0.01 . . . . . A 3 VAL HG23 . 25907 1 22 . 1 1 3 3 VAL C C 13 177.528 0.1 . . . . . A 3 VAL C . 25907 1 23 . 1 1 3 3 VAL CA C 13 66.264 0.1 . . . . . A 3 VAL CA . 25907 1 24 . 1 1 3 3 VAL CB C 13 32.304 0.1 . . . . . A 3 VAL CB . 25907 1 25 . 1 1 3 3 VAL CG1 C 13 22.112 0.1 . . . . . A 3 VAL CG1 . 25907 1 26 . 1 1 3 3 VAL CG2 C 13 21.883 0.1 . . . . . A 3 VAL CG2 . 25907 1 27 . 1 1 3 3 VAL N N 15 123.691 0.1 . . . . . A 3 VAL N . 25907 1 28 . 1 1 4 4 GLU H H 1 8.173 0.01 . . . . . A 4 GLU H . 25907 1 29 . 1 1 4 4 GLU HA H 1 4.119 0.01 . . . . . A 4 GLU HA . 25907 1 30 . 1 1 4 4 GLU HB2 H 1 2.114 0.01 . . . . . A 4 GLU HB2 . 25907 1 31 . 1 1 4 4 GLU HB3 H 1 2.159 0.01 . . . . . A 4 GLU HB3 . 25907 1 32 . 1 1 4 4 GLU HG2 H 1 2.360 0.01 . . . . . A 4 GLU HG2 . 25907 1 33 . 1 1 4 4 GLU HG3 H 1 2.360 0.01 . . . . . A 4 GLU HG3 . 25907 1 34 . 1 1 4 4 GLU C C 13 180.254 0.1 . . . . . A 4 GLU C . 25907 1 35 . 1 1 4 4 GLU CA C 13 59.278 0.1 . . . . . A 4 GLU CA . 25907 1 36 . 1 1 4 4 GLU CB C 13 28.855 0.1 . . . . . A 4 GLU CB . 25907 1 37 . 1 1 4 4 GLU CG C 13 36.312 0.1 . . . . . A 4 GLU CG . 25907 1 38 . 1 1 4 4 GLU N N 15 120.613 0.1 . . . . . A 4 GLU N . 25907 1 39 . 1 1 5 5 LYS H H 1 8.164 0.01 . . . . . A 5 LYS H . 25907 1 40 . 1 1 5 5 LYS HA H 1 4.013 0.01 . . . . . A 5 LYS HA . 25907 1 41 . 1 1 5 5 LYS HB2 H 1 1.827 0.01 . . . . . A 5 LYS HB2 . 25907 1 42 . 1 1 5 5 LYS HB3 H 1 1.827 0.01 . . . . . A 5 LYS HB3 . 25907 1 43 . 1 1 5 5 LYS HG2 H 1 1.418 0.01 . . . . . A 5 LYS HG2 . 25907 1 44 . 1 1 5 5 LYS HG3 H 1 1.561 0.01 . . . . . A 5 LYS HG3 . 25907 1 45 . 1 1 5 5 LYS HD2 H 1 1.692 0.01 . . . . . A 5 LYS HD2 . 25907 1 46 . 1 1 5 5 LYS HD3 H 1 1.692 0.01 . . . . . A 5 LYS HD3 . 25907 1 47 . 1 1 5 5 LYS HE2 H 1 3.001 0.01 . . . . . A 5 LYS HE2 . 25907 1 48 . 1 1 5 5 LYS HE3 H 1 3.001 0.01 . . . . . A 5 LYS HE3 . 25907 1 49 . 1 1 5 5 LYS C C 13 180.647 0.1 . . . . . A 5 LYS C . 25907 1 50 . 1 1 5 5 LYS CA C 13 59.884 0.1 . . . . . A 5 LYS CA . 25907 1 51 . 1 1 5 5 LYS CB C 13 32.805 0.1 . . . . . A 5 LYS CB . 25907 1 52 . 1 1 5 5 LYS CG C 13 26.288 0.1 . . . . . A 5 LYS CG . 25907 1 53 . 1 1 5 5 LYS CD C 13 29.362 0.1 . . . . . A 5 LYS CD . 25907 1 54 . 1 1 5 5 LYS CE C 13 42.182 0.1 . . . . . A 5 LYS CE . 25907 1 55 . 1 1 5 5 LYS N N 15 121.272 0.1 . . . . . A 5 LYS N . 25907 1 56 . 1 1 6 6 GLY H H 1 8.812 0.01 . . . . . A 6 GLY H . 25907 1 57 . 1 1 6 6 GLY HA2 H 1 3.583 0.01 . . . . . A 6 GLY HA2 . 25907 1 58 . 1 1 6 6 GLY HA3 H 1 4.201 0.01 . . . . . A 6 GLY HA3 . 25907 1 59 . 1 1 6 6 GLY C C 13 174.333 0.1 . . . . . A 6 GLY C . 25907 1 60 . 1 1 6 6 GLY CA C 13 46.938 0.1 . . . . . A 6 GLY CA . 25907 1 61 . 1 1 6 6 GLY N N 15 107.286 0.1 . . . . . A 6 GLY N . 25907 1 62 . 1 1 7 7 LYS H H 1 8.097 0.01 . . . . . A 7 LYS H . 25907 1 63 . 1 1 7 7 LYS HA H 1 2.281 0.01 . . . . . A 7 LYS HA . 25907 1 64 . 1 1 7 7 LYS HB2 H 1 1.425 0.01 . . . . . A 7 LYS HB2 . 25907 1 65 . 1 1 7 7 LYS HB3 H 1 1.774 0.01 . . . . . A 7 LYS HB3 . 25907 1 66 . 1 1 7 7 LYS HG2 H 1 0.834 0.01 . . . . . A 7 LYS HG2 . 25907 1 67 . 1 1 7 7 LYS HG3 H 1 1.094 0.01 . . . . . A 7 LYS HG3 . 25907 1 68 . 1 1 7 7 LYS HD2 H 1 1.634 0.01 . . . . . A 7 LYS HD2 . 25907 1 69 . 1 1 7 7 LYS HD3 H 1 1.634 0.01 . . . . . A 7 LYS HD3 . 25907 1 70 . 1 1 7 7 LYS HE2 H 1 2.900 0.01 . . . . . A 7 LYS HE2 . 25907 1 71 . 1 1 7 7 LYS HE3 H 1 2.900 0.01 . . . . . A 7 LYS HE3 . 25907 1 72 . 1 1 7 7 LYS C C 13 177.706 0.1 . . . . . A 7 LYS C . 25907 1 73 . 1 1 7 7 LYS CA C 13 59.382 0.1 . . . . . A 7 LYS CA . 25907 1 74 . 1 1 7 7 LYS CB C 13 32.430 0.1 . . . . . A 7 LYS CB . 25907 1 75 . 1 1 7 7 LYS CG C 13 24.392 0.1 . . . . . A 7 LYS CG . 25907 1 76 . 1 1 7 7 LYS CD C 13 29.622 0.1 . . . . . A 7 LYS CD . 25907 1 77 . 1 1 7 7 LYS CE C 13 42.123 0.1 . . . . . A 7 LYS CE . 25907 1 78 . 1 1 7 7 LYS N N 15 124.180 0.1 . . . . . A 7 LYS N . 25907 1 79 . 1 1 8 8 LYS H H 1 7.032 0.01 . . . . . A 8 LYS H . 25907 1 80 . 1 1 8 8 LYS HA H 1 3.922 0.01 . . . . . A 8 LYS HA . 25907 1 81 . 1 1 8 8 LYS HB2 H 1 1.969 0.01 . . . . . A 8 LYS HB2 . 25907 1 82 . 1 1 8 8 LYS HB3 H 1 1.969 0.01 . . . . . A 8 LYS HB3 . 25907 1 83 . 1 1 8 8 LYS HG2 H 1 1.451 0.01 . . . . . A 8 LYS HG2 . 25907 1 84 . 1 1 8 8 LYS HG3 H 1 1.631 0.01 . . . . . A 8 LYS HG3 . 25907 1 85 . 1 1 8 8 LYS HD2 H 1 1.717 0.01 . . . . . A 8 LYS HD2 . 25907 1 86 . 1 1 8 8 LYS HD3 H 1 1.717 0.01 . . . . . A 8 LYS HD3 . 25907 1 87 . 1 1 8 8 LYS HE2 H 1 3.001 0.01 . . . . . A 8 LYS HE2 . 25907 1 88 . 1 1 8 8 LYS HE3 H 1 3.001 0.01 . . . . . A 8 LYS HE3 . 25907 1 89 . 1 1 8 8 LYS C C 13 179.430 0.1 . . . . . A 8 LYS C . 25907 1 90 . 1 1 8 8 LYS CA C 13 59.831 0.1 . . . . . A 8 LYS CA . 25907 1 91 . 1 1 8 8 LYS CB C 13 32.139 0.1 . . . . . A 8 LYS CB . 25907 1 92 . 1 1 8 8 LYS CG C 13 25.532 0.1 . . . . . A 8 LYS CG . 25907 1 93 . 1 1 8 8 LYS CD C 13 29.372 0.1 . . . . . A 8 LYS CD . 25907 1 94 . 1 1 8 8 LYS CE C 13 42.124 0.1 . . . . . A 8 LYS CE . 25907 1 95 . 1 1 8 8 LYS N N 15 117.085 0.1 . . . . . A 8 LYS N . 25907 1 96 . 1 1 9 9 ILE H H 1 7.806 0.01 . . . . . A 9 ILE H . 25907 1 97 . 1 1 9 9 ILE HA H 1 3.824 0.01 . . . . . A 9 ILE HA . 25907 1 98 . 1 1 9 9 ILE HB H 1 2.110 0.01 . . . . . A 9 ILE HB . 25907 1 99 . 1 1 9 9 ILE HG12 H 1 1.272 0.01 . . . . . A 9 ILE HG12 . 25907 1 100 . 1 1 9 9 ILE HG13 H 1 1.914 0.01 . . . . . A 9 ILE HG13 . 25907 1 101 . 1 1 9 9 ILE HG21 H 1 1.168 0.01 . . . . . A 9 ILE HG21 . 25907 1 102 . 1 1 9 9 ILE HG22 H 1 1.168 0.01 . . . . . A 9 ILE HG22 . 25907 1 103 . 1 1 9 9 ILE HG23 H 1 1.168 0.01 . . . . . A 9 ILE HG23 . 25907 1 104 . 1 1 9 9 ILE HD11 H 1 1.107 0.01 . . . . . A 9 ILE HD11 . 25907 1 105 . 1 1 9 9 ILE HD12 H 1 1.107 0.01 . . . . . A 9 ILE HD12 . 25907 1 106 . 1 1 9 9 ILE HD13 H 1 1.107 0.01 . . . . . A 9 ILE HD13 . 25907 1 107 . 1 1 9 9 ILE C C 13 177.306 0.1 . . . . . A 9 ILE C . 25907 1 108 . 1 1 9 9 ILE CA C 13 65.346 0.1 . . . . . A 9 ILE CA . 25907 1 109 . 1 1 9 9 ILE CB C 13 37.898 0.1 . . . . . A 9 ILE CB . 25907 1 110 . 1 1 9 9 ILE CG1 C 13 28.415 0.1 . . . . . A 9 ILE CG1 . 25907 1 111 . 1 1 9 9 ILE CG2 C 13 18.941 0.1 . . . . . A 9 ILE CG2 . 25907 1 112 . 1 1 9 9 ILE CD1 C 13 14.546 0.1 . . . . . A 9 ILE CD1 . 25907 1 113 . 1 1 9 9 ILE N N 15 119.415 0.1 . . . . . A 9 ILE N . 25907 1 114 . 1 1 10 10 PHE H H 1 8.749 0.01 . . . . . A 10 PHE H . 25907 1 115 . 1 1 10 10 PHE HA H 1 4.061 0.01 . . . . . A 10 PHE HA . 25907 1 116 . 1 1 10 10 PHE HB2 H 1 3.018 0.01 . . . . . A 10 PHE HB2 . 25907 1 117 . 1 1 10 10 PHE HB3 H 1 3.137 0.01 . . . . . A 10 PHE HB3 . 25907 1 118 . 1 1 10 10 PHE HD1 H 1 6.976 0.01 . . . . . A 10 PHE HD1 . 25907 1 119 . 1 1 10 10 PHE HD2 H 1 6.976 0.01 . . . . . A 10 PHE HD2 . 25907 1 120 . 1 1 10 10 PHE HE1 H 1 7.069 0.01 . . . . . A 10 PHE HE1 . 25907 1 121 . 1 1 10 10 PHE HE2 H 1 6.132 0.01 . . . . . A 10 PHE HE2 . 25907 1 122 . 1 1 10 10 PHE HZ H 1 6.236 0.01 . . . . . A 10 PHE HZ . 25907 1 123 . 1 1 10 10 PHE C C 13 179.053 0.1 . . . . . A 10 PHE C . 25907 1 124 . 1 1 10 10 PHE CA C 13 62.542 0.1 . . . . . A 10 PHE CA . 25907 1 125 . 1 1 10 10 PHE CB C 13 39.701 0.1 . . . . . A 10 PHE CB . 25907 1 126 . 1 1 10 10 PHE CD1 C 13 132.969 0.1 . . . . . A 10 PHE CD1 . 25907 1 127 . 1 1 10 10 PHE CE1 C 13 131.133 0.1 . . . . . A 10 PHE CE1 . 25907 1 128 . 1 1 10 10 PHE CE2 C 13 130.467 0.1 . . . . . A 10 PHE CE2 . 25907 1 129 . 1 1 10 10 PHE CZ C 13 129.965 0.1 . . . . . A 10 PHE CZ . 25907 1 130 . 1 1 10 10 PHE N N 15 121.140 0.1 . . . . . A 10 PHE N . 25907 1 131 . 1 1 11 11 ILE H H 1 8.933 0.01 . . . . . A 11 ILE H . 25907 1 132 . 1 1 11 11 ILE HA H 1 3.420 0.01 . . . . . A 11 ILE HA . 25907 1 133 . 1 1 11 11 ILE HB H 1 1.979 0.01 . . . . . A 11 ILE HB . 25907 1 134 . 1 1 11 11 ILE HG12 H 1 1.311 0.01 . . . . . A 11 ILE HG12 . 25907 1 135 . 1 1 11 11 ILE HG13 H 1 1.870 0.01 . . . . . A 11 ILE HG13 . 25907 1 136 . 1 1 11 11 ILE HG21 H 1 0.904 0.01 . . . . . A 11 ILE HG21 . 25907 1 137 . 1 1 11 11 ILE HG22 H 1 0.904 0.01 . . . . . A 11 ILE HG22 . 25907 1 138 . 1 1 11 11 ILE HG23 H 1 0.904 0.01 . . . . . A 11 ILE HG23 . 25907 1 139 . 1 1 11 11 ILE HD11 H 1 0.854 0.01 . . . . . A 11 ILE HD11 . 25907 1 140 . 1 1 11 11 ILE HD12 H 1 0.854 0.01 . . . . . A 11 ILE HD12 . 25907 1 141 . 1 1 11 11 ILE HD13 H 1 0.854 0.01 . . . . . A 11 ILE HD13 . 25907 1 142 . 1 1 11 11 ILE C C 13 179.117 0.1 . . . . . A 11 ILE C . 25907 1 143 . 1 1 11 11 ILE CA C 13 65.804 0.1 . . . . . A 11 ILE CA . 25907 1 144 . 1 1 11 11 ILE CB C 13 37.911 0.1 . . . . . A 11 ILE CB . 25907 1 145 . 1 1 11 11 ILE CG1 C 13 29.031 0.1 . . . . . A 11 ILE CG1 . 25907 1 146 . 1 1 11 11 ILE CG2 C 13 16.743 0.1 . . . . . A 11 ILE CG2 . 25907 1 147 . 1 1 11 11 ILE CD1 C 13 13.058 0.1 . . . . . A 11 ILE CD1 . 25907 1 148 . 1 1 11 11 ILE N N 15 121.310 0.1 . . . . . A 11 ILE N . 25907 1 149 . 1 1 12 12 MET H H 1 8.169 0.01 . . . . . A 12 MET H . 25907 1 150 . 1 1 12 12 MET HA H 1 4.325 0.01 . . . . . A 12 MET HA . 25907 1 151 . 1 1 12 12 MET HB2 H 1 2.243 0.01 . . . . . A 12 MET HB2 . 25907 1 152 . 1 1 12 12 MET HB3 H 1 2.360 0.01 . . . . . A 12 MET HB3 . 25907 1 153 . 1 1 12 12 MET HG2 H 1 2.682 0.01 . . . . . A 12 MET HG2 . 25907 1 154 . 1 1 12 12 MET HG3 H 1 2.844 0.01 . . . . . A 12 MET HG3 . 25907 1 155 . 1 1 12 12 MET HE1 H 1 2.169 0.01 . . . . . A 12 MET HE1 . 25907 1 156 . 1 1 12 12 MET HE2 H 1 2.169 0.01 . . . . . A 12 MET HE2 . 25907 1 157 . 1 1 12 12 MET HE3 H 1 2.169 0.01 . . . . . A 12 MET HE3 . 25907 1 158 . 1 1 12 12 MET C C 13 178.242 0.1 . . . . . A 12 MET C . 25907 1 159 . 1 1 12 12 MET CA C 13 58.818 0.1 . . . . . A 12 MET CA . 25907 1 160 . 1 1 12 12 MET CB C 13 34.005 0.1 . . . . . A 12 MET CB . 25907 1 161 . 1 1 12 12 MET CG C 13 31.890 0.1 . . . . . A 12 MET CG . 25907 1 162 . 1 1 12 12 MET CE C 13 16.709 0.1 . . . . . A 12 MET CE . 25907 1 163 . 1 1 12 12 MET N N 15 117.596 0.1 . . . . . A 12 MET N . 25907 1 164 . 1 1 13 13 LYS H H 1 9.109 0.01 . . . . . A 13 LYS H . 25907 1 165 . 1 1 13 13 LYS HA H 1 5.053 0.01 . . . . . A 13 LYS HA . 25907 1 166 . 1 1 13 13 LYS HB2 H 1 2.330 0.01 . . . . . A 13 LYS HB2 . 25907 1 167 . 1 1 13 13 LYS HB3 H 1 2.500 0.01 . . . . . A 13 LYS HB3 . 25907 1 168 . 1 1 13 13 LYS HG2 H 1 1.785 0.01 . . . . . A 13 LYS HG2 . 25907 1 169 . 1 1 13 13 LYS HG3 H 1 1.785 0.01 . . . . . A 13 LYS HG3 . 25907 1 170 . 1 1 13 13 LYS HD2 H 1 1.885 0.01 . . . . . A 13 LYS HD2 . 25907 1 171 . 1 1 13 13 LYS HD3 H 1 2.022 0.01 . . . . . A 13 LYS HD3 . 25907 1 172 . 1 1 13 13 LYS HE2 H 1 3.169 0.01 . . . . . A 13 LYS HE2 . 25907 1 173 . 1 1 13 13 LYS HE3 H 1 3.204 0.01 . . . . . A 13 LYS HE3 . 25907 1 174 . 1 1 13 13 LYS C C 13 177.561 0.1 . . . . . A 13 LYS C . 25907 1 175 . 1 1 13 13 LYS CA C 13 57.633 0.1 . . . . . A 13 LYS CA . 25907 1 176 . 1 1 13 13 LYS CB C 13 35.519 0.1 . . . . . A 13 LYS CB . 25907 1 177 . 1 1 13 13 LYS CG C 13 26.840 0.1 . . . . . A 13 LYS CG . 25907 1 178 . 1 1 13 13 LYS CD C 13 29.811 0.1 . . . . . A 13 LYS CD . 25907 1 179 . 1 1 13 13 LYS CE C 13 42.674 0.1 . . . . . A 13 LYS CE . 25907 1 180 . 1 1 13 13 LYS N N 15 113.712 0.1 . . . . . A 13 LYS N . 25907 1 181 . 1 1 14 14 CYS H H 1 8.243 0.01 . . . . . A 14 CYS H . 25907 1 182 . 1 1 14 14 CYS HA H 1 5.425 0.01 . . . . . A 14 CYS HA . 25907 1 183 . 1 1 14 14 CYS HB2 H 1 1.888 0.01 . . . . . A 14 CYS HB2 . 25907 1 184 . 1 1 14 14 CYS HB3 H 1 1.217 0.01 . . . . . A 14 CYS HB3 . 25907 1 185 . 1 1 14 14 CYS C C 13 178.032 0.1 . . . . . A 14 CYS C . 25907 1 186 . 1 1 14 14 CYS CA C 13 54.509 0.1 . . . . . A 14 CYS CA . 25907 1 187 . 1 1 14 14 CYS CB C 13 37.196 0.1 . . . . . A 14 CYS CB . 25907 1 188 . 1 1 14 14 CYS N N 15 115.405 0.1 . . . . . A 14 CYS N . 25907 1 189 . 1 1 15 15 SER H H 1 7.431 0.01 . . . . . A 15 SER H . 25907 1 190 . 1 1 15 15 SER HA H 1 3.882 0.01 . . . . . A 15 SER HA . 25907 1 191 . 1 1 15 15 SER HB2 H 1 3.712 0.01 . . . . . A 15 SER HB2 . 25907 1 192 . 1 1 15 15 SER HB3 H 1 3.971 0.01 . . . . . A 15 SER HB3 . 25907 1 193 . 1 1 15 15 SER C C 13 174.540 0.1 . . . . . A 15 SER C . 25907 1 194 . 1 1 15 15 SER CA C 13 61.010 0.1 . . . . . A 15 SER CA . 25907 1 195 . 1 1 15 15 SER CB C 13 62.732 0.1 . . . . . A 15 SER CB . 25907 1 196 . 1 1 15 15 SER N N 15 114.686 0.1 . . . . . A 15 SER N . 25907 1 197 . 1 1 16 16 GLN H H 1 9.010 0.01 . . . . . A 16 GLN H . 25907 1 198 . 1 1 16 16 GLN HA H 1 4.030 0.01 . . . . . A 16 GLN HA . 25907 1 199 . 1 1 16 16 GLN HB2 H 1 2.056 0.01 . . . . . A 16 GLN HB2 . 25907 1 200 . 1 1 16 16 GLN HB3 H 1 2.302 0.01 . . . . . A 16 GLN HB3 . 25907 1 201 . 1 1 16 16 GLN HG2 H 1 2.563 0.01 . . . . . A 16 GLN HG2 . 25907 1 202 . 1 1 16 16 GLN HG3 H 1 2.718 0.01 . . . . . A 16 GLN HG3 . 25907 1 203 . 1 1 16 16 GLN HE21 H 1 7.650 0.01 . . . . . A 16 GLN HE21 . 25907 1 204 . 1 1 16 16 GLN HE22 H 1 7.051 0.01 . . . . . A 16 GLN HE22 . 25907 1 205 . 1 1 16 16 GLN C C 13 176.845 0.1 . . . . . A 16 GLN C . 25907 1 206 . 1 1 16 16 GLN CA C 13 58.346 0.1 . . . . . A 16 GLN CA . 25907 1 207 . 1 1 16 16 GLN CB C 13 28.290 0.1 . . . . . A 16 GLN CB . 25907 1 208 . 1 1 16 16 GLN CG C 13 33.675 0.1 . . . . . A 16 GLN CG . 25907 1 209 . 1 1 16 16 GLN N N 15 120.807 0.1 . . . . . A 16 GLN N . 25907 1 210 . 1 1 16 16 GLN NE2 N 15 111.574 0.1 . . . . . A 16 GLN NE2 . 25907 1 211 . 1 1 17 17 CYS H H 1 6.927 0.01 . . . . . A 17 CYS H . 25907 1 212 . 1 1 17 17 CYS HA H 1 4.193 0.01 . . . . . A 17 CYS HA . 25907 1 213 . 1 1 17 17 CYS HB2 H 1 1.518 0.01 . . . . . A 17 CYS HB2 . 25907 1 214 . 1 1 17 17 CYS HB3 H 1 0.571 0.01 . . . . . A 17 CYS HB3 . 25907 1 215 . 1 1 17 17 CYS C C 13 171.643 0.1 . . . . . A 17 CYS C . 25907 1 216 . 1 1 17 17 CYS CA C 13 54.332 0.1 . . . . . A 17 CYS CA . 25907 1 217 . 1 1 17 17 CYS CB C 13 38.576 0.1 . . . . . A 17 CYS CB . 25907 1 218 . 1 1 17 17 CYS N N 15 112.912 0.1 . . . . . A 17 CYS N . 25907 1 219 . 1 1 18 18 HIS H H 1 6.341 0.01 . . . . . A 18 HIS H . 25907 1 220 . 1 1 18 18 HIS HA H 1 3.678 0.01 . . . . . A 18 HIS HA . 25907 1 221 . 1 1 18 18 HIS HB2 H 1 0.773 0.01 . . . . . A 18 HIS HB2 . 25907 1 222 . 1 1 18 18 HIS HB3 H 1 1.098 0.01 . . . . . A 18 HIS HB3 . 25907 1 223 . 1 1 18 18 HIS HD1 H 1 9.652 0.01 . . . . . A 18 HIS HD1 . 25907 1 224 . 1 1 18 18 HIS HD2 H 1 0.124 0.01 . . . . . A 18 HIS HD2 . 25907 1 225 . 1 1 18 18 HIS HE1 H 1 0.506 0.01 . . . . . A 18 HIS HE1 . 25907 1 226 . 1 1 18 18 HIS C C 13 173.758 0.1 . . . . . A 18 HIS C . 25907 1 227 . 1 1 18 18 HIS CA C 13 53.843 0.1 . . . . . A 18 HIS CA . 25907 1 228 . 1 1 18 18 HIS CB C 13 32.322 0.1 . . . . . A 18 HIS CB . 25907 1 229 . 1 1 18 18 HIS CD2 C 13 126.316 0.1 . . . . . A 18 HIS CD2 . 25907 1 230 . 1 1 18 18 HIS CE1 C 13 135.311 0.1 . . . . . A 18 HIS CE1 . 25907 1 231 . 1 1 18 18 HIS N N 15 113.961 0.1 . . . . . A 18 HIS N . 25907 1 232 . 1 1 18 18 HIS ND1 N 15 129.987 0.1 . . . . . A 18 HIS ND1 . 25907 1 233 . 1 1 19 19 THR H H 1 7.697 0.01 . . . . . A 19 THR H . 25907 1 234 . 1 1 19 19 THR HA H 1 4.515 0.01 . . . . . A 19 THR HA . 25907 1 235 . 1 1 19 19 THR HB H 1 4.463 0.01 . . . . . A 19 THR HB . 25907 1 236 . 1 1 19 19 THR HG21 H 1 1.083 0.01 . . . . . A 19 THR HG21 . 25907 1 237 . 1 1 19 19 THR HG22 H 1 1.083 0.01 . . . . . A 19 THR HG22 . 25907 1 238 . 1 1 19 19 THR HG23 H 1 1.083 0.01 . . . . . A 19 THR HG23 . 25907 1 239 . 1 1 19 19 THR C C 13 174.239 0.1 . . . . . A 19 THR C . 25907 1 240 . 1 1 19 19 THR CA C 13 58.968 0.1 . . . . . A 19 THR CA . 25907 1 241 . 1 1 19 19 THR CB C 13 71.475 0.1 . . . . . A 19 THR CB . 25907 1 242 . 1 1 19 19 THR CG2 C 13 21.564 0.1 . . . . . A 19 THR CG2 . 25907 1 243 . 1 1 19 19 THR N N 15 109.515 0.1 . . . . . A 19 THR N . 25907 1 244 . 1 1 20 20 VAL H H 1 7.740 0.01 . . . . . A 20 VAL H . 25907 1 245 . 1 1 20 20 VAL HA H 1 3.886 0.01 . . . . . A 20 VAL HA . 25907 1 246 . 1 1 20 20 VAL HB H 1 1.529 0.01 . . . . . A 20 VAL HB . 25907 1 247 . 1 1 20 20 VAL HG11 H 1 -0.029 0.01 . . . . . A 20 VAL HG11 . 25907 1 248 . 1 1 20 20 VAL HG12 H 1 -0.029 0.01 . . . . . A 20 VAL HG12 . 25907 1 249 . 1 1 20 20 VAL HG13 H 1 -0.029 0.01 . . . . . A 20 VAL HG13 . 25907 1 250 . 1 1 20 20 VAL HG21 H 1 0.389 0.01 . . . . . A 20 VAL HG21 . 25907 1 251 . 1 1 20 20 VAL HG22 H 1 0.389 0.01 . . . . . A 20 VAL HG22 . 25907 1 252 . 1 1 20 20 VAL HG23 H 1 0.389 0.01 . . . . . A 20 VAL HG23 . 25907 1 253 . 1 1 20 20 VAL CA C 13 61.108 0.1 . . . . . A 20 VAL CA . 25907 1 254 . 1 1 20 20 VAL CB C 13 33.855 0.1 . . . . . A 20 VAL CB . 25907 1 255 . 1 1 20 20 VAL CG1 C 13 22.254 0.1 . . . . . A 20 VAL CG1 . 25907 1 256 . 1 1 20 20 VAL CG2 C 13 18.358 0.1 . . . . . A 20 VAL CG2 . 25907 1 257 . 1 1 20 20 VAL N N 15 110.390 0.1 . . . . . A 20 VAL N . 25907 1 258 . 1 1 21 21 GLU H H 1 8.672 0.01 . . . . . A 21 GLU H . 25907 1 259 . 1 1 21 21 GLU HA H 1 4.221 0.01 . . . . . A 21 GLU HA . 25907 1 260 . 1 1 21 21 GLU HB2 H 1 1.846 0.01 . . . . . A 21 GLU HB2 . 25907 1 261 . 1 1 21 21 GLU HB3 H 1 1.846 0.01 . . . . . A 21 GLU HB3 . 25907 1 262 . 1 1 21 21 GLU HG2 H 1 2.158 0.01 . . . . . A 21 GLU HG2 . 25907 1 263 . 1 1 21 21 GLU HG3 H 1 2.158 0.01 . . . . . A 21 GLU HG3 . 25907 1 264 . 1 1 21 21 GLU C C 13 177.747 0.1 . . . . . A 21 GLU C . 25907 1 265 . 1 1 21 21 GLU CA C 13 56.819 0.1 . . . . . A 21 GLU CA . 25907 1 266 . 1 1 21 21 GLU CB C 13 29.959 0.1 . . . . . A 21 GLU CB . 25907 1 267 . 1 1 21 21 GLU CG C 13 35.995 0.1 . . . . . A 21 GLU CG . 25907 1 268 . 1 1 22 22 LYS H H 1 8.764 0.01 . . . . . A 22 LYS H . 25907 1 269 . 1 1 22 22 LYS HA H 1 3.119 0.01 . . . . . A 22 LYS HA . 25907 1 270 . 1 1 22 22 LYS HB2 H 1 0.497 0.01 . . . . . A 22 LYS HB2 . 25907 1 271 . 1 1 22 22 LYS HB3 H 1 1.293 0.01 . . . . . A 22 LYS HB3 . 25907 1 272 . 1 1 22 22 LYS HG2 H 1 0.793 0.01 . . . . . A 22 LYS HG2 . 25907 1 273 . 1 1 22 22 LYS HG3 H 1 0.967 0.01 . . . . . A 22 LYS HG3 . 25907 1 274 . 1 1 22 22 LYS HD2 H 1 1.440 0.01 . . . . . A 22 LYS HD2 . 25907 1 275 . 1 1 22 22 LYS HD3 H 1 1.440 0.01 . . . . . A 22 LYS HD3 . 25907 1 276 . 1 1 22 22 LYS HE2 H 1 2.827 0.01 . . . . . A 22 LYS HE2 . 25907 1 277 . 1 1 22 22 LYS HE3 H 1 2.827 0.01 . . . . . A 22 LYS HE3 . 25907 1 278 . 1 1 22 22 LYS C C 13 177.883 0.1 . . . . . A 22 LYS C . 25907 1 279 . 1 1 22 22 LYS CA C 13 58.153 0.1 . . . . . A 22 LYS CA . 25907 1 280 . 1 1 22 22 LYS CB C 13 31.263 0.1 . . . . . A 22 LYS CB . 25907 1 281 . 1 1 22 22 LYS CG C 13 24.397 0.1 . . . . . A 22 LYS CG . 25907 1 282 . 1 1 22 22 LYS CD C 13 29.230 0.1 . . . . . A 22 LYS CD . 25907 1 283 . 1 1 22 22 LYS CE C 13 41.921 0.1 . . . . . A 22 LYS CE . 25907 1 284 . 1 1 22 22 LYS N N 15 126.465 0.1 . . . . . A 22 LYS N . 25907 1 285 . 1 1 23 23 GLY H H 1 9.165 0.01 . . . . . A 23 GLY H . 25907 1 286 . 1 1 23 23 GLY HA2 H 1 3.532 0.01 . . . . . A 23 GLY HA2 . 25907 1 287 . 1 1 23 23 GLY HA3 H 1 3.862 0.01 . . . . . A 23 GLY HA3 . 25907 1 288 . 1 1 23 23 GLY C C 13 174.769 0.1 . . . . . A 23 GLY C . 25907 1 289 . 1 1 23 23 GLY CA C 13 45.188 0.1 . . . . . A 23 GLY CA . 25907 1 290 . 1 1 23 23 GLY N N 15 117.634 0.1 . . . . . A 23 GLY N . 25907 1 291 . 1 1 24 24 GLY H H 1 7.869 0.01 . . . . . A 24 GLY H . 25907 1 292 . 1 1 24 24 GLY HA2 H 1 3.126 0.01 . . . . . A 24 GLY HA2 . 25907 1 293 . 1 1 24 24 GLY HA3 H 1 3.793 0.01 . . . . . A 24 GLY HA3 . 25907 1 294 . 1 1 24 24 GLY C C 13 172.359 0.1 . . . . . A 24 GLY C . 25907 1 295 . 1 1 24 24 GLY CA C 13 44.439 0.1 . . . . . A 24 GLY CA . 25907 1 296 . 1 1 24 24 GLY N N 15 107.578 0.1 . . . . . A 24 GLY N . 25907 1 297 . 1 1 25 25 LYS H H 1 8.262 0.01 . . . . . A 25 LYS H . 25907 1 298 . 1 1 25 25 LYS HA H 1 3.893 0.01 . . . . . A 25 LYS HA . 25907 1 299 . 1 1 25 25 LYS HB2 H 1 1.480 0.01 . . . . . A 25 LYS HB2 . 25907 1 300 . 1 1 25 25 LYS HB3 H 1 1.693 0.01 . . . . . A 25 LYS HB3 . 25907 1 301 . 1 1 25 25 LYS HG2 H 1 1.259 0.01 . . . . . A 25 LYS HG2 . 25907 1 302 . 1 1 25 25 LYS HG3 H 1 1.326 0.01 . . . . . A 25 LYS HG3 . 25907 1 303 . 1 1 25 25 LYS HD2 H 1 1.539 0.01 . . . . . A 25 LYS HD2 . 25907 1 304 . 1 1 25 25 LYS HD3 H 1 1.539 0.01 . . . . . A 25 LYS HD3 . 25907 1 305 . 1 1 25 25 LYS HE2 H 1 2.875 0.01 . . . . . A 25 LYS HE2 . 25907 1 306 . 1 1 25 25 LYS HE3 H 1 2.875 0.01 . . . . . A 25 LYS HE3 . 25907 1 307 . 1 1 25 25 LYS C C 13 178.807 0.1 . . . . . A 25 LYS C . 25907 1 308 . 1 1 25 25 LYS CA C 13 55.763 0.1 . . . . . A 25 LYS CA . 25907 1 309 . 1 1 25 25 LYS CB C 13 33.194 0.1 . . . . . A 25 LYS CB . 25907 1 310 . 1 1 25 25 LYS CG C 13 24.511 0.1 . . . . . A 25 LYS CG . 25907 1 311 . 1 1 25 25 LYS CD C 13 28.958 0.1 . . . . . A 25 LYS CD . 25907 1 312 . 1 1 25 25 LYS CE C 13 41.965 0.1 . . . . . A 25 LYS CE . 25907 1 313 . 1 1 25 25 LYS N N 15 118.498 0.1 . . . . . A 25 LYS N . 25907 1 314 . 1 1 26 26 HIS H H 1 8.473 0.01 . . . . . A 26 HIS H . 25907 1 315 . 1 1 26 26 HIS HA H 1 4.439 0.01 . . . . . A 26 HIS HA . 25907 1 316 . 1 1 26 26 HIS HB2 H 1 2.846 0.01 . . . . . A 26 HIS HB2 . 25907 1 317 . 1 1 26 26 HIS HB3 H 1 3.071 0.01 . . . . . A 26 HIS HB3 . 25907 1 318 . 1 1 26 26 HIS HD2 H 1 7.024 0.01 . . . . . A 26 HIS HD2 . 25907 1 319 . 1 1 26 26 HIS HE1 H 1 7.492 0.01 . . . . . A 26 HIS HE1 . 25907 1 320 . 1 1 26 26 HIS C C 13 175.570 0.1 . . . . . A 26 HIS C . 25907 1 321 . 1 1 26 26 HIS CA C 13 55.915 0.1 . . . . . A 26 HIS CA . 25907 1 322 . 1 1 26 26 HIS CB C 13 30.894 0.1 . . . . . A 26 HIS CB . 25907 1 323 . 1 1 26 26 HIS CD2 C 13 118.561 0.1 . . . . . A 26 HIS CD2 . 25907 1 324 . 1 1 26 26 HIS CE1 C 13 138.048 0.1 . . . . . A 26 HIS CE1 . 25907 1 325 . 1 1 26 26 HIS N N 15 121.639 0.1 . . . . . A 26 HIS N . 25907 1 326 . 1 1 27 27 LYS H H 1 7.654 0.01 . . . . . A 27 LYS H . 25907 1 327 . 1 1 27 27 LYS HA H 1 4.484 0.01 . . . . . A 27 LYS HA . 25907 1 328 . 1 1 27 27 LYS HB2 H 1 1.053 0.01 . . . . . A 27 LYS HB2 . 25907 1 329 . 1 1 27 27 LYS HB3 H 1 1.833 0.01 . . . . . A 27 LYS HB3 . 25907 1 330 . 1 1 27 27 LYS HG2 H 1 1.057 0.01 . . . . . A 27 LYS HG2 . 25907 1 331 . 1 1 27 27 LYS HG3 H 1 1.057 0.01 . . . . . A 27 LYS HG3 . 25907 1 332 . 1 1 27 27 LYS HD2 H 1 1.097 0.01 . . . . . A 27 LYS HD2 . 25907 1 333 . 1 1 27 27 LYS HD3 H 1 1.380 0.01 . . . . . A 27 LYS HD3 . 25907 1 334 . 1 1 27 27 LYS HE2 H 1 2.479 0.01 . . . . . A 27 LYS HE2 . 25907 1 335 . 1 1 27 27 LYS HE3 H 1 2.479 0.01 . . . . . A 27 LYS HE3 . 25907 1 336 . 1 1 27 27 LYS CA C 13 55.048 0.1 . . . . . A 27 LYS CA . 25907 1 337 . 1 1 27 27 LYS CB C 13 31.202 0.1 . . . . . A 27 LYS CB . 25907 1 338 . 1 1 27 27 LYS CG C 13 24.401 0.1 . . . . . A 27 LYS CG . 25907 1 339 . 1 1 27 27 LYS CD C 13 29.603 0.1 . . . . . A 27 LYS CD . 25907 1 340 . 1 1 27 27 LYS CE C 13 41.581 0.1 . . . . . A 27 LYS CE . 25907 1 341 . 1 1 27 27 LYS N N 15 126.052 0.1 . . . . . A 27 LYS N . 25907 1 342 . 1 1 28 28 THR HA H 1 4.124 0.01 . . . . . A 28 THR HA . 25907 1 343 . 1 1 28 28 THR HB H 1 4.258 0.01 . . . . . A 28 THR HB . 25907 1 344 . 1 1 28 28 THR HG21 H 1 2.055 0.01 . . . . . A 28 THR HG21 . 25907 1 345 . 1 1 28 28 THR HG22 H 1 2.055 0.01 . . . . . A 28 THR HG22 . 25907 1 346 . 1 1 28 28 THR HG23 H 1 2.055 0.01 . . . . . A 28 THR HG23 . 25907 1 347 . 1 1 28 28 THR C C 13 175.492 0.1 . . . . . A 28 THR C . 25907 1 348 . 1 1 28 28 THR CA C 13 67.727 0.1 . . . . . A 28 THR CA . 25907 1 349 . 1 1 28 28 THR CB C 13 69.928 0.1 . . . . . A 28 THR CB . 25907 1 350 . 1 1 28 28 THR CG2 C 13 22.675 0.1 . . . . . A 28 THR CG2 . 25907 1 351 . 1 1 29 29 GLY H H 1 7.773 0.01 . . . . . A 29 GLY H . 25907 1 352 . 1 1 29 29 GLY HA2 H 1 -0.014 0.01 . . . . . A 29 GLY HA2 . 25907 1 353 . 1 1 29 29 GLY HA3 H 1 3.643 0.01 . . . . . A 29 GLY HA3 . 25907 1 354 . 1 1 29 29 GLY CA C 13 41.296 0.1 . . . . . A 29 GLY CA . 25907 1 355 . 1 1 29 29 GLY N N 15 106.984 0.1 . . . . . A 29 GLY N . 25907 1 356 . 1 1 30 30 PRO HA H 1 3.583 0.01 . . . . . A 30 PRO HA . 25907 1 357 . 1 1 30 30 PRO HB2 H 1 1.300 0.01 . . . . . A 30 PRO HB2 . 25907 1 358 . 1 1 30 30 PRO HB3 H 1 0.417 0.01 . . . . . A 30 PRO HB3 . 25907 1 359 . 1 1 30 30 PRO HG2 H 1 0.630 0.01 . . . . . A 30 PRO HG2 . 25907 1 360 . 1 1 30 30 PRO HG3 H 1 1.542 0.01 . . . . . A 30 PRO HG3 . 25907 1 361 . 1 1 30 30 PRO HD2 H 1 1.213 0.01 . . . . . A 30 PRO HD2 . 25907 1 362 . 1 1 30 30 PRO HD3 H 1 1.818 0.01 . . . . . A 30 PRO HD3 . 25907 1 363 . 1 1 30 30 PRO C C 13 176.518 0.1 . . . . . A 30 PRO C . 25907 1 364 . 1 1 30 30 PRO CA C 13 60.029 0.1 . . . . . A 30 PRO CA . 25907 1 365 . 1 1 30 30 PRO CB C 13 30.348 0.1 . . . . . A 30 PRO CB . 25907 1 366 . 1 1 30 30 PRO CG C 13 26.548 0.1 . . . . . A 30 PRO CG . 25907 1 367 . 1 1 30 30 PRO CD C 13 47.721 0.1 . . . . . A 30 PRO CD . 25907 1 368 . 1 1 31 31 ASN H H 1 10.705 0.01 . . . . . A 31 ASN H . 25907 1 369 . 1 1 31 31 ASN HA H 1 4.091 0.01 . . . . . A 31 ASN HA . 25907 1 370 . 1 1 31 31 ASN HB2 H 1 1.961 0.01 . . . . . A 31 ASN HB2 . 25907 1 371 . 1 1 31 31 ASN HB3 H 1 2.105 0.01 . . . . . A 31 ASN HB3 . 25907 1 372 . 1 1 31 31 ASN HD21 H 1 7.986 0.01 . . . . . A 31 ASN HD21 . 25907 1 373 . 1 1 31 31 ASN HD22 H 1 7.380 0.01 . . . . . A 31 ASN HD22 . 25907 1 374 . 1 1 31 31 ASN C C 13 176.135 0.1 . . . . . A 31 ASN C . 25907 1 375 . 1 1 31 31 ASN CA C 13 54.851 0.1 . . . . . A 31 ASN CA . 25907 1 376 . 1 1 31 31 ASN CB C 13 40.421 0.1 . . . . . A 31 ASN CB . 25907 1 377 . 1 1 31 31 ASN N N 15 124.446 0.1 . . . . . A 31 ASN N . 25907 1 378 . 1 1 31 31 ASN ND2 N 15 114.675 0.1 . . . . . A 31 ASN ND2 . 25907 1 379 . 1 1 32 32 LEU H H 1 7.803 0.01 . . . . . A 32 LEU H . 25907 1 380 . 1 1 32 32 LEU HA H 1 4.060 0.01 . . . . . A 32 LEU HA . 25907 1 381 . 1 1 32 32 LEU HB2 H 1 1.081 0.01 . . . . . A 32 LEU HB2 . 25907 1 382 . 1 1 32 32 LEU HB3 H 1 1.453 0.01 . . . . . A 32 LEU HB3 . 25907 1 383 . 1 1 32 32 LEU HG H 1 0.523 0.01 . . . . . A 32 LEU HG . 25907 1 384 . 1 1 32 32 LEU HD11 H 1 -0.775 0.01 . . . . . A 32 LEU HD11 . 25907 1 385 . 1 1 32 32 LEU HD12 H 1 -0.775 0.01 . . . . . A 32 LEU HD12 . 25907 1 386 . 1 1 32 32 LEU HD13 H 1 -0.775 0.01 . . . . . A 32 LEU HD13 . 25907 1 387 . 1 1 32 32 LEU HD21 H 1 -0.603 0.01 . . . . . A 32 LEU HD21 . 25907 1 388 . 1 1 32 32 LEU HD22 H 1 -0.603 0.01 . . . . . A 32 LEU HD22 . 25907 1 389 . 1 1 32 32 LEU HD23 H 1 -0.603 0.01 . . . . . A 32 LEU HD23 . 25907 1 390 . 1 1 32 32 LEU C C 13 175.127 0.1 . . . . . A 32 LEU C . 25907 1 391 . 1 1 32 32 LEU CA C 13 53.408 0.1 . . . . . A 32 LEU CA . 25907 1 392 . 1 1 32 32 LEU CB C 13 43.353 0.1 . . . . . A 32 LEU CB . 25907 1 393 . 1 1 32 32 LEU CG C 13 25.217 0.1 . . . . . A 32 LEU CG . 25907 1 394 . 1 1 32 32 LEU CD1 C 13 23.875 0.1 . . . . . A 32 LEU CD1 . 25907 1 395 . 1 1 32 32 LEU CD2 C 13 20.963 0.1 . . . . . A 32 LEU CD2 . 25907 1 396 . 1 1 32 32 LEU N N 15 121.102 0.1 . . . . . A 32 LEU N . 25907 1 397 . 1 1 33 33 HIS H H 1 7.416 0.01 . . . . . A 33 HIS H . 25907 1 398 . 1 1 33 33 HIS HA H 1 3.740 0.01 . . . . . A 33 HIS HA . 25907 1 399 . 1 1 33 33 HIS HB2 H 1 2.882 0.01 . . . . . A 33 HIS HB2 . 25907 1 400 . 1 1 33 33 HIS HB3 H 1 2.882 0.01 . . . . . A 33 HIS HB3 . 25907 1 401 . 1 1 33 33 HIS HD2 H 1 7.296 0.01 . . . . . A 33 HIS HD2 . 25907 1 402 . 1 1 33 33 HIS HE1 H 1 7.963 0.01 . . . . . A 33 HIS HE1 . 25907 1 403 . 1 1 33 33 HIS C C 13 177.555 0.1 . . . . . A 33 HIS C . 25907 1 404 . 1 1 33 33 HIS CA C 13 61.116 0.1 . . . . . A 33 HIS CA . 25907 1 405 . 1 1 33 33 HIS CB C 13 29.147 0.1 . . . . . A 33 HIS CB . 25907 1 406 . 1 1 33 33 HIS CD2 C 13 127.891 0.1 . . . . . A 33 HIS CD2 . 25907 1 407 . 1 1 33 33 HIS CE1 C 13 137.442 0.1 . . . . . A 33 HIS CE1 . 25907 1 408 . 1 1 33 33 HIS N N 15 119.614 0.1 . . . . . A 33 HIS N . 25907 1 409 . 1 1 34 34 GLY H H 1 8.841 0.01 . . . . . A 34 GLY H . 25907 1 410 . 1 1 34 34 GLY HA2 H 1 3.716 0.01 . . . . . A 34 GLY HA2 . 25907 1 411 . 1 1 34 34 GLY HA3 H 1 3.939 0.01 . . . . . A 34 GLY HA3 . 25907 1 412 . 1 1 34 34 GLY C C 13 174.406 0.1 . . . . . A 34 GLY C . 25907 1 413 . 1 1 34 34 GLY CA C 13 45.938 0.1 . . . . . A 34 GLY CA . 25907 1 414 . 1 1 34 34 GLY N N 15 114.810 0.1 . . . . . A 34 GLY N . 25907 1 415 . 1 1 35 35 LEU H H 1 7.067 0.01 . . . . . A 35 LEU H . 25907 1 416 . 1 1 35 35 LEU HA H 1 3.633 0.01 . . . . . A 35 LEU HA . 25907 1 417 . 1 1 35 35 LEU HB2 H 1 1.539 0.01 . . . . . A 35 LEU HB2 . 25907 1 418 . 1 1 35 35 LEU HB3 H 1 2.186 0.01 . . . . . A 35 LEU HB3 . 25907 1 419 . 1 1 35 35 LEU HG H 1 1.308 0.01 . . . . . A 35 LEU HG . 25907 1 420 . 1 1 35 35 LEU HD11 H 1 0.684 0.01 . . . . . A 35 LEU HD11 . 25907 1 421 . 1 1 35 35 LEU HD12 H 1 0.684 0.01 . . . . . A 35 LEU HD12 . 25907 1 422 . 1 1 35 35 LEU HD13 H 1 0.684 0.01 . . . . . A 35 LEU HD13 . 25907 1 423 . 1 1 35 35 LEU HD21 H 1 0.731 0.01 . . . . . A 35 LEU HD21 . 25907 1 424 . 1 1 35 35 LEU HD22 H 1 0.731 0.01 . . . . . A 35 LEU HD22 . 25907 1 425 . 1 1 35 35 LEU HD23 H 1 0.731 0.01 . . . . . A 35 LEU HD23 . 25907 1 426 . 1 1 35 35 LEU C C 13 176.935 0.1 . . . . . A 35 LEU C . 25907 1 427 . 1 1 35 35 LEU CA C 13 58.052 0.1 . . . . . A 35 LEU CA . 25907 1 428 . 1 1 35 35 LEU CB C 13 44.498 0.1 . . . . . A 35 LEU CB . 25907 1 429 . 1 1 35 35 LEU CG C 13 26.400 0.1 . . . . . A 35 LEU CG . 25907 1 430 . 1 1 35 35 LEU CD1 C 13 24.865 0.1 . . . . . A 35 LEU CD1 . 25907 1 431 . 1 1 35 35 LEU CD2 C 13 26.975 0.1 . . . . . A 35 LEU CD2 . 25907 1 432 . 1 1 35 35 LEU N N 15 117.552 0.1 . . . . . A 35 LEU N . 25907 1 433 . 1 1 36 36 PHE H H 1 8.709 0.01 . . . . . A 36 PHE H . 25907 1 434 . 1 1 36 36 PHE HA H 1 3.864 0.01 . . . . . A 36 PHE HA . 25907 1 435 . 1 1 36 36 PHE HB2 H 1 2.834 0.01 . . . . . A 36 PHE HB2 . 25907 1 436 . 1 1 36 36 PHE HB3 H 1 3.307 0.01 . . . . . A 36 PHE HB3 . 25907 1 437 . 1 1 36 36 PHE HD1 H 1 7.406 0.01 . . . . . A 36 PHE HD1 . 25907 1 438 . 1 1 36 36 PHE HD2 H 1 7.406 0.01 . . . . . A 36 PHE HD2 . 25907 1 439 . 1 1 36 36 PHE HE1 H 1 6.881 0.01 . . . . . A 36 PHE HE1 . 25907 1 440 . 1 1 36 36 PHE HE2 H 1 6.881 0.01 . . . . . A 36 PHE HE2 . 25907 1 441 . 1 1 36 36 PHE HZ H 1 7.123 0.01 . . . . . A 36 PHE HZ . 25907 1 442 . 1 1 36 36 PHE C C 13 177.552 0.1 . . . . . A 36 PHE C . 25907 1 443 . 1 1 36 36 PHE CA C 13 60.426 0.1 . . . . . A 36 PHE CA . 25907 1 444 . 1 1 36 36 PHE CB C 13 36.977 0.1 . . . . . A 36 PHE CB . 25907 1 445 . 1 1 36 36 PHE CD1 C 13 131.750 0.1 . . . . . A 36 PHE CD1 . 25907 1 446 . 1 1 36 36 PHE CE1 C 13 129.653 0.1 . . . . . A 36 PHE CE1 . 25907 1 447 . 1 1 36 36 PHE CZ C 13 129.144 0.1 . . . . . A 36 PHE CZ . 25907 1 448 . 1 1 36 36 PHE N N 15 112.777 0.1 . . . . . A 36 PHE N . 25907 1 449 . 1 1 37 37 GLY H H 1 9.084 0.01 . . . . . A 37 GLY H . 25907 1 450 . 1 1 37 37 GLY HA2 H 1 3.531 0.01 . . . . . A 37 GLY HA2 . 25907 1 451 . 1 1 37 37 GLY HA3 H 1 4.466 0.01 . . . . . A 37 GLY HA3 . 25907 1 452 . 1 1 37 37 GLY C C 13 173.249 0.1 . . . . . A 37 GLY C . 25907 1 453 . 1 1 37 37 GLY CA C 13 44.986 0.1 . . . . . A 37 GLY CA . 25907 1 454 . 1 1 37 37 GLY N N 15 111.834 0.1 . . . . . A 37 GLY N . 25907 1 455 . 1 1 38 38 ARG H H 1 8.278 0.01 . . . . . A 38 ARG H . 25907 1 456 . 1 1 38 38 ARG HA H 1 4.697 0.01 . . . . . A 38 ARG HA . 25907 1 457 . 1 1 38 38 ARG HB2 H 1 1.996 0.01 . . . . . A 38 ARG HB2 . 25907 1 458 . 1 1 38 38 ARG HB3 H 1 2.153 0.01 . . . . . A 38 ARG HB3 . 25907 1 459 . 1 1 38 38 ARG HG2 H 1 1.960 0.01 . . . . . A 38 ARG HG2 . 25907 1 460 . 1 1 38 38 ARG HG3 H 1 2.280 0.01 . . . . . A 38 ARG HG3 . 25907 1 461 . 1 1 38 38 ARG HD2 H 1 3.178 0.01 . . . . . A 38 ARG HD2 . 25907 1 462 . 1 1 38 38 ARG HD3 H 1 3.178 0.01 . . . . . A 38 ARG HD3 . 25907 1 463 . 1 1 38 38 ARG HE H 1 7.866 0.01 . . . . . A 38 ARG HE . 25907 1 464 . 1 1 38 38 ARG HH11 H 1 6.725 0.01 . . . . . A 38 ARG HH11 . 25907 1 465 . 1 1 38 38 ARG C C 13 174.785 0.1 . . . . . A 38 ARG C . 25907 1 466 . 1 1 38 38 ARG CA C 13 55.137 0.1 . . . . . A 38 ARG CA . 25907 1 467 . 1 1 38 38 ARG CB C 13 33.569 0.1 . . . . . A 38 ARG CB . 25907 1 468 . 1 1 38 38 ARG CG C 13 26.507 0.1 . . . . . A 38 ARG CG . 25907 1 469 . 1 1 38 38 ARG CD C 13 45.219 0.1 . . . . . A 38 ARG CD . 25907 1 470 . 1 1 38 38 ARG CZ C 13 184.497 0.1 . . . . . A 38 ARG CZ . 25907 1 471 . 1 1 38 38 ARG N N 15 123.918 0.1 . . . . . A 38 ARG N . 25907 1 472 . 1 1 38 38 ARG NE N 15 121.280 0.1 . . . . . A 38 ARG NE . 25907 1 473 . 1 1 39 39 LYS H H 1 8.110 0.01 . . . . . A 39 LYS H . 25907 1 474 . 1 1 39 39 LYS HA H 1 4.950 0.01 . . . . . A 39 LYS HA . 25907 1 475 . 1 1 39 39 LYS HB2 H 1 1.583 0.01 . . . . . A 39 LYS HB2 . 25907 1 476 . 1 1 39 39 LYS HB3 H 1 1.769 0.01 . . . . . A 39 LYS HB3 . 25907 1 477 . 1 1 39 39 LYS HG2 H 1 1.442 0.01 . . . . . A 39 LYS HG2 . 25907 1 478 . 1 1 39 39 LYS HG3 H 1 1.442 0.01 . . . . . A 39 LYS HG3 . 25907 1 479 . 1 1 39 39 LYS HD2 H 1 1.587 0.01 . . . . . A 39 LYS HD2 . 25907 1 480 . 1 1 39 39 LYS HD3 H 1 1.587 0.01 . . . . . A 39 LYS HD3 . 25907 1 481 . 1 1 39 39 LYS HE2 H 1 2.915 0.01 . . . . . A 39 LYS HE2 . 25907 1 482 . 1 1 39 39 LYS HE3 H 1 2.915 0.01 . . . . . A 39 LYS HE3 . 25907 1 483 . 1 1 39 39 LYS C C 13 176.903 0.1 . . . . . A 39 LYS C . 25907 1 484 . 1 1 39 39 LYS CA C 13 55.847 0.1 . . . . . A 39 LYS CA . 25907 1 485 . 1 1 39 39 LYS CB C 13 34.021 0.1 . . . . . A 39 LYS CB . 25907 1 486 . 1 1 39 39 LYS CG C 13 25.645 0.1 . . . . . A 39 LYS CG . 25907 1 487 . 1 1 39 39 LYS CD C 13 29.639 0.1 . . . . . A 39 LYS CD . 25907 1 488 . 1 1 39 39 LYS CE C 13 41.831 0.1 . . . . . A 39 LYS CE . 25907 1 489 . 1 1 39 39 LYS N N 15 122.348 0.1 . . . . . A 39 LYS N . 25907 1 490 . 1 1 40 40 THR H H 1 7.426 0.01 . . . . . A 40 THR H . 25907 1 491 . 1 1 40 40 THR HA H 1 4.508 0.01 . . . . . A 40 THR HA . 25907 1 492 . 1 1 40 40 THR HB H 1 4.463 0.01 . . . . . A 40 THR HB . 25907 1 493 . 1 1 40 40 THR HG1 H 1 4.887 0.01 . . . . . A 40 THR HG1 . 25907 1 494 . 1 1 40 40 THR HG21 H 1 0.876 0.01 . . . . . A 40 THR HG21 . 25907 1 495 . 1 1 40 40 THR HG22 H 1 0.876 0.01 . . . . . A 40 THR HG22 . 25907 1 496 . 1 1 40 40 THR HG23 H 1 0.876 0.01 . . . . . A 40 THR HG23 . 25907 1 497 . 1 1 40 40 THR C C 13 177.507 0.1 . . . . . A 40 THR C . 25907 1 498 . 1 1 40 40 THR CA C 13 62.355 0.1 . . . . . A 40 THR CA . 25907 1 499 . 1 1 40 40 THR CB C 13 67.408 0.1 . . . . . A 40 THR CB . 25907 1 500 . 1 1 40 40 THR CG2 C 13 23.467 0.1 . . . . . A 40 THR CG2 . 25907 1 501 . 1 1 40 40 THR N N 15 109.837 0.1 . . . . . A 40 THR N . 25907 1 502 . 1 1 41 41 GLY H H 1 8.593 0.01 . . . . . A 41 GLY H . 25907 1 503 . 1 1 41 41 GLY HA2 H 1 1.504 0.01 . . . . . A 41 GLY HA2 . 25907 1 504 . 1 1 41 41 GLY HA3 H 1 3.272 0.01 . . . . . A 41 GLY HA3 . 25907 1 505 . 1 1 41 41 GLY CA C 13 47.859 0.1 . . . . . A 41 GLY CA . 25907 1 506 . 1 1 41 41 GLY N N 15 113.397 0.1 . . . . . A 41 GLY N . 25907 1 507 . 1 1 42 42 GLN H H 1 8.483 0.01 . . . . . A 42 GLN H . 25907 1 508 . 1 1 42 42 GLN HA H 1 4.537 0.01 . . . . . A 42 GLN HA . 25907 1 509 . 1 1 42 42 GLN HB2 H 1 1.844 0.01 . . . . . A 42 GLN HB2 . 25907 1 510 . 1 1 42 42 GLN HB3 H 1 2.485 0.01 . . . . . A 42 GLN HB3 . 25907 1 511 . 1 1 42 42 GLN HG2 H 1 2.290 0.01 . . . . . A 42 GLN HG2 . 25907 1 512 . 1 1 42 42 GLN HG3 H 1 2.290 0.01 . . . . . A 42 GLN HG3 . 25907 1 513 . 1 1 42 42 GLN HE21 H 1 7.465 0.01 . . . . . A 42 GLN HE21 . 25907 1 514 . 1 1 42 42 GLN HE22 H 1 6.981 0.01 . . . . . A 42 GLN HE22 . 25907 1 515 . 1 1 42 42 GLN C C 13 176.994 0.1 . . . . . A 42 GLN C . 25907 1 516 . 1 1 42 42 GLN CA C 13 55.140 0.1 . . . . . A 42 GLN CA . 25907 1 517 . 1 1 42 42 GLN CB C 13 30.884 0.1 . . . . . A 42 GLN CB . 25907 1 518 . 1 1 42 42 GLN CG C 13 34.070 0.1 . . . . . A 42 GLN CG . 25907 1 519 . 1 1 42 42 GLN N N 15 114.178 0.1 . . . . . A 42 GLN N . 25907 1 520 . 1 1 42 42 GLN NE2 N 15 114.460 0.1 . . . . . A 42 GLN NE2 . 25907 1 521 . 1 1 43 43 ALA H H 1 8.701 0.01 . . . . . A 43 ALA H . 25907 1 522 . 1 1 43 43 ALA HA H 1 4.624 0.01 . . . . . A 43 ALA HA . 25907 1 523 . 1 1 43 43 ALA HB1 H 1 1.576 0.01 . . . . . A 43 ALA HB1 . 25907 1 524 . 1 1 43 43 ALA HB2 H 1 1.576 0.01 . . . . . A 43 ALA HB2 . 25907 1 525 . 1 1 43 43 ALA HB3 H 1 1.576 0.01 . . . . . A 43 ALA HB3 . 25907 1 526 . 1 1 43 43 ALA CA C 13 52.115 0.1 . . . . . A 43 ALA CA . 25907 1 527 . 1 1 43 43 ALA CB C 13 18.526 0.1 . . . . . A 43 ALA CB . 25907 1 528 . 1 1 43 43 ALA N N 15 126.719 0.1 . . . . . A 43 ALA N . 25907 1 529 . 1 1 44 44 PRO HA H 1 4.530 0.01 . . . . . A 44 PRO HA . 25907 1 530 . 1 1 44 44 PRO HB2 H 1 2.387 0.01 . . . . . A 44 PRO HB2 . 25907 1 531 . 1 1 44 44 PRO HB3 H 1 2.039 0.01 . . . . . A 44 PRO HB3 . 25907 1 532 . 1 1 44 44 PRO HG2 H 1 2.118 0.01 . . . . . A 44 PRO HG2 . 25907 1 533 . 1 1 44 44 PRO HG3 H 1 2.246 0.01 . . . . . A 44 PRO HG3 . 25907 1 534 . 1 1 44 44 PRO HD2 H 1 3.863 0.01 . . . . . A 44 PRO HD2 . 25907 1 535 . 1 1 44 44 PRO HD3 H 1 4.189 0.01 . . . . . A 44 PRO HD3 . 25907 1 536 . 1 1 44 44 PRO C C 13 179.206 0.1 . . . . . A 44 PRO C . 25907 1 537 . 1 1 44 44 PRO CA C 13 63.496 0.1 . . . . . A 44 PRO CA . 25907 1 538 . 1 1 44 44 PRO CB C 13 32.014 0.1 . . . . . A 44 PRO CB . 25907 1 539 . 1 1 44 44 PRO CG C 13 27.857 0.1 . . . . . A 44 PRO CG . 25907 1 540 . 1 1 44 44 PRO CD C 13 51.163 0.1 . . . . . A 44 PRO CD . 25907 1 541 . 1 1 45 45 GLY H H 1 9.133 0.01 . . . . . A 45 GLY H . 25907 1 542 . 1 1 45 45 GLY HA2 H 1 3.824 0.01 . . . . . A 45 GLY HA2 . 25907 1 543 . 1 1 45 45 GLY HA3 H 1 4.363 0.01 . . . . . A 45 GLY HA3 . 25907 1 544 . 1 1 45 45 GLY CA C 13 45.998 0.1 . . . . . A 45 GLY CA . 25907 1 545 . 1 1 45 45 GLY N N 15 112.042 0.1 . . . . . A 45 GLY N . 25907 1 546 . 1 1 46 46 TYR H H 1 7.140 0.01 . . . . . A 46 TYR H . 25907 1 547 . 1 1 46 46 TYR HA H 1 4.068 0.01 . . . . . A 46 TYR HA . 25907 1 548 . 1 1 46 46 TYR HB2 H 1 0.980 0.01 . . . . . A 46 TYR HB2 . 25907 1 549 . 1 1 46 46 TYR HB3 H 1 2.249 0.01 . . . . . A 46 TYR HB3 . 25907 1 550 . 1 1 46 46 TYR HD1 H 1 6.185 0.01 . . . . . A 46 TYR HD1 . 25907 1 551 . 1 1 46 46 TYR HD2 H 1 4.845 0.01 . . . . . A 46 TYR HD2 . 25907 1 552 . 1 1 46 46 TYR HE1 H 1 6.194 0.01 . . . . . A 46 TYR HE1 . 25907 1 553 . 1 1 46 46 TYR HE2 H 1 6.870 0.01 . . . . . A 46 TYR HE2 . 25907 1 554 . 1 1 46 46 TYR C C 13 173.982 0.1 . . . . . A 46 TYR C . 25907 1 555 . 1 1 46 46 TYR CA C 13 57.630 0.1 . . . . . A 46 TYR CA . 25907 1 556 . 1 1 46 46 TYR CB C 13 39.354 0.1 . . . . . A 46 TYR CB . 25907 1 557 . 1 1 46 46 TYR CD1 C 13 131.684 0.1 . . . . . A 46 TYR CD1 . 25907 1 558 . 1 1 46 46 TYR CD2 C 13 132.976 0.1 . . . . . A 46 TYR CD2 . 25907 1 559 . 1 1 46 46 TYR CE1 C 13 116.597 0.1 . . . . . A 46 TYR CE1 . 25907 1 560 . 1 1 46 46 TYR CE2 C 13 119.025 0.1 . . . . . A 46 TYR CE2 . 25907 1 561 . 1 1 46 46 TYR N N 15 120.010 0.1 . . . . . A 46 TYR N . 25907 1 562 . 1 1 47 47 SER H H 1 7.169 0.01 . . . . . A 47 SER H . 25907 1 563 . 1 1 47 47 SER HA H 1 4.517 0.01 . . . . . A 47 SER HA . 25907 1 564 . 1 1 47 47 SER HB2 H 1 3.479 0.01 . . . . . A 47 SER HB2 . 25907 1 565 . 1 1 47 47 SER HB3 H 1 3.666 0.01 . . . . . A 47 SER HB3 . 25907 1 566 . 1 1 47 47 SER C C 13 171.940 0.1 . . . . . A 47 SER C . 25907 1 567 . 1 1 47 47 SER CA C 13 56.358 0.1 . . . . . A 47 SER CA . 25907 1 568 . 1 1 47 47 SER CB C 13 61.840 0.1 . . . . . A 47 SER CB . 25907 1 569 . 1 1 47 47 SER N N 15 123.253 0.1 . . . . . A 47 SER N . 25907 1 570 . 1 1 48 48 TYR H H 1 8.165 0.01 . . . . . A 48 TYR H . 25907 1 571 . 1 1 48 48 TYR HA H 1 5.215 0.01 . . . . . A 48 TYR HA . 25907 1 572 . 1 1 48 48 TYR HB2 H 1 2.808 0.01 . . . . . A 48 TYR HB2 . 25907 1 573 . 1 1 48 48 TYR HB3 H 1 3.713 0.01 . . . . . A 48 TYR HB3 . 25907 1 574 . 1 1 48 48 TYR HD1 H 1 7.989 0.01 . . . . . A 48 TYR HD1 . 25907 1 575 . 1 1 48 48 TYR HD2 H 1 7.452 0.01 . . . . . A 48 TYR HD2 . 25907 1 576 . 1 1 48 48 TYR HE1 H 1 7.065 0.01 . . . . . A 48 TYR HE1 . 25907 1 577 . 1 1 48 48 TYR HE2 H 1 7.270 0.01 . . . . . A 48 TYR HE2 . 25907 1 578 . 1 1 48 48 TYR HH H 1 9.551 0.01 . . . . . A 48 TYR HH . 25907 1 579 . 1 1 48 48 TYR C C 13 179.400 0.1 . . . . . A 48 TYR C . 25907 1 580 . 1 1 48 48 TYR CA C 13 59.144 0.1 . . . . . A 48 TYR CA . 25907 1 581 . 1 1 48 48 TYR CB C 13 42.164 0.1 . . . . . A 48 TYR CB . 25907 1 582 . 1 1 48 48 TYR CD1 C 13 136.128 0.1 . . . . . A 48 TYR CD1 . 25907 1 583 . 1 1 48 48 TYR CD2 C 13 135.616 0.1 . . . . . A 48 TYR CD2 . 25907 1 584 . 1 1 48 48 TYR CE1 C 13 117.783 0.1 . . . . . A 48 TYR CE1 . 25907 1 585 . 1 1 48 48 TYR CE2 C 13 119.432 0.1 . . . . . A 48 TYR CE2 . 25907 1 586 . 1 1 48 48 TYR N N 15 125.885 0.1 . . . . . A 48 TYR N . 25907 1 587 . 1 1 49 49 THR H H 1 10.351 0.01 . . . . . A 49 THR H . 25907 1 588 . 1 1 49 49 THR HA H 1 4.452 0.01 . . . . . A 49 THR HA . 25907 1 589 . 1 1 49 49 THR HB H 1 4.760 0.01 . . . . . A 49 THR HB . 25907 1 590 . 1 1 49 49 THR HG1 H 1 8.785 0.01 . . . . . A 49 THR HG1 . 25907 1 591 . 1 1 49 49 THR HG21 H 1 1.779 0.01 . . . . . A 49 THR HG21 . 25907 1 592 . 1 1 49 49 THR HG22 H 1 1.779 0.01 . . . . . A 49 THR HG22 . 25907 1 593 . 1 1 49 49 THR HG23 H 1 1.779 0.01 . . . . . A 49 THR HG23 . 25907 1 594 . 1 1 49 49 THR C C 13 176.293 0.1 . . . . . A 49 THR C . 25907 1 595 . 1 1 49 49 THR CA C 13 62.703 0.1 . . . . . A 49 THR CA . 25907 1 596 . 1 1 49 49 THR CB C 13 71.357 0.1 . . . . . A 49 THR CB . 25907 1 597 . 1 1 49 49 THR CG2 C 13 22.559 0.1 . . . . . A 49 THR CG2 . 25907 1 598 . 1 1 49 49 THR N N 15 113.490 0.1 . . . . . A 49 THR N . 25907 1 599 . 1 1 50 50 ALA H H 1 8.785 0.01 . . . . . A 50 ALA H . 25907 1 600 . 1 1 50 50 ALA HA H 1 4.085 0.01 . . . . . A 50 ALA HA . 25907 1 601 . 1 1 50 50 ALA HB1 H 1 1.427 0.01 . . . . . A 50 ALA HB1 . 25907 1 602 . 1 1 50 50 ALA HB2 H 1 1.427 0.01 . . . . . A 50 ALA HB2 . 25907 1 603 . 1 1 50 50 ALA HB3 H 1 1.427 0.01 . . . . . A 50 ALA HB3 . 25907 1 604 . 1 1 50 50 ALA C C 13 179.238 0.1 . . . . . A 50 ALA C . 25907 1 605 . 1 1 50 50 ALA CA C 13 54.869 0.1 . . . . . A 50 ALA CA . 25907 1 606 . 1 1 50 50 ALA CB C 13 17.454 0.1 . . . . . A 50 ALA CB . 25907 1 607 . 1 1 50 50 ALA N N 15 124.016 0.1 . . . . . A 50 ALA N . 25907 1 608 . 1 1 51 51 ALA H H 1 7.738 0.01 . . . . . A 51 ALA H . 25907 1 609 . 1 1 51 51 ALA HA H 1 3.936 0.01 . . . . . A 51 ALA HA . 25907 1 610 . 1 1 51 51 ALA HB1 H 1 1.324 0.01 . . . . . A 51 ALA HB1 . 25907 1 611 . 1 1 51 51 ALA HB2 H 1 1.324 0.01 . . . . . A 51 ALA HB2 . 25907 1 612 . 1 1 51 51 ALA HB3 H 1 1.324 0.01 . . . . . A 51 ALA HB3 . 25907 1 613 . 1 1 51 51 ALA C C 13 179.693 0.1 . . . . . A 51 ALA C . 25907 1 614 . 1 1 51 51 ALA CA C 13 55.066 0.1 . . . . . A 51 ALA CA . 25907 1 615 . 1 1 51 51 ALA CB C 13 18.214 0.1 . . . . . A 51 ALA CB . 25907 1 616 . 1 1 51 51 ALA N N 15 118.180 0.1 . . . . . A 51 ALA N . 25907 1 617 . 1 1 52 52 ASN H H 1 8.434 0.01 . . . . . A 52 ASN H . 25907 1 618 . 1 1 52 52 ASN HA H 1 4.216 0.01 . . . . . A 52 ASN HA . 25907 1 619 . 1 1 52 52 ASN HB2 H 1 2.958 0.01 . . . . . A 52 ASN HB2 . 25907 1 620 . 1 1 52 52 ASN HB3 H 1 3.109 0.01 . . . . . A 52 ASN HB3 . 25907 1 621 . 1 1 52 52 ASN HD21 H 1 8.745 0.01 . . . . . A 52 ASN HD21 . 25907 1 622 . 1 1 52 52 ASN HD22 H 1 7.454 0.01 . . . . . A 52 ASN HD22 . 25907 1 623 . 1 1 52 52 ASN C C 13 178.418 0.1 . . . . . A 52 ASN C . 25907 1 624 . 1 1 52 52 ASN CA C 13 58.582 0.1 . . . . . A 52 ASN CA . 25907 1 625 . 1 1 52 52 ASN CB C 13 39.745 0.1 . . . . . A 52 ASN CB . 25907 1 626 . 1 1 52 52 ASN N N 15 117.576 0.1 . . . . . A 52 ASN N . 25907 1 627 . 1 1 52 52 ASN ND2 N 15 107.338 0.1 . . . . . A 52 ASN ND2 . 25907 1 628 . 1 1 53 53 LYS H H 1 8.014 0.01 . . . . . A 53 LYS H . 25907 1 629 . 1 1 53 53 LYS HA H 1 3.548 0.01 . . . . . A 53 LYS HA . 25907 1 630 . 1 1 53 53 LYS HB2 H 1 1.849 0.01 . . . . . A 53 LYS HB2 . 25907 1 631 . 1 1 53 53 LYS HB3 H 1 1.849 0.01 . . . . . A 53 LYS HB3 . 25907 1 632 . 1 1 53 53 LYS HG2 H 1 1.523 0.01 . . . . . A 53 LYS HG2 . 25907 1 633 . 1 1 53 53 LYS HG3 H 1 1.750 0.01 . . . . . A 53 LYS HG3 . 25907 1 634 . 1 1 53 53 LYS HD2 H 1 1.797 0.01 . . . . . A 53 LYS HD2 . 25907 1 635 . 1 1 53 53 LYS HD3 H 1 1.842 0.01 . . . . . A 53 LYS HD3 . 25907 1 636 . 1 1 53 53 LYS HE2 H 1 3.047 0.01 . . . . . A 53 LYS HE2 . 25907 1 637 . 1 1 53 53 LYS HE3 H 1 3.106 0.01 . . . . . A 53 LYS HE3 . 25907 1 638 . 1 1 53 53 LYS C C 13 179.113 0.1 . . . . . A 53 LYS C . 25907 1 639 . 1 1 53 53 LYS CA C 13 60.376 0.1 . . . . . A 53 LYS CA . 25907 1 640 . 1 1 53 53 LYS CB C 13 32.360 0.1 . . . . . A 53 LYS CB . 25907 1 641 . 1 1 53 53 LYS CG C 13 25.649 0.1 . . . . . A 53 LYS CG . 25907 1 642 . 1 1 53 53 LYS CD C 13 29.431 0.1 . . . . . A 53 LYS CD . 25907 1 643 . 1 1 53 53 LYS CE C 13 41.859 0.1 . . . . . A 53 LYS CE . 25907 1 644 . 1 1 53 53 LYS N N 15 119.293 0.1 . . . . . A 53 LYS N . 25907 1 645 . 1 1 54 54 ASN H H 1 8.762 0.01 . . . . . A 54 ASN H . 25907 1 646 . 1 1 54 54 ASN HA H 1 4.491 0.01 . . . . . A 54 ASN HA . 25907 1 647 . 1 1 54 54 ASN HB2 H 1 2.787 0.01 . . . . . A 54 ASN HB2 . 25907 1 648 . 1 1 54 54 ASN HB3 H 1 2.787 0.01 . . . . . A 54 ASN HB3 . 25907 1 649 . 1 1 54 54 ASN HD21 H 1 7.453 0.01 . . . . . A 54 ASN HD21 . 25907 1 650 . 1 1 54 54 ASN HD22 H 1 6.942 0.01 . . . . . A 54 ASN HD22 . 25907 1 651 . 1 1 54 54 ASN C C 13 176.325 0.1 . . . . . A 54 ASN C . 25907 1 652 . 1 1 54 54 ASN CA C 13 53.489 0.1 . . . . . A 54 ASN CA . 25907 1 653 . 1 1 54 54 ASN CB C 13 38.353 0.1 . . . . . A 54 ASN CB . 25907 1 654 . 1 1 54 54 ASN CG C 13 176.916 0.1 . . . . . A 54 ASN CG . 25907 1 655 . 1 1 54 54 ASN N N 15 114.795 0.1 . . . . . A 54 ASN N . 25907 1 656 . 1 1 54 54 ASN ND2 N 15 111.512 0.1 . . . . . A 54 ASN ND2 . 25907 1 657 . 1 1 55 55 LYS H H 1 7.467 0.01 . . . . . A 55 LYS H . 25907 1 658 . 1 1 55 55 LYS HA H 1 4.053 0.01 . . . . . A 55 LYS HA . 25907 1 659 . 1 1 55 55 LYS HB2 H 1 1.844 0.01 . . . . . A 55 LYS HB2 . 25907 1 660 . 1 1 55 55 LYS HB3 H 1 2.091 0.01 . . . . . A 55 LYS HB3 . 25907 1 661 . 1 1 55 55 LYS HG2 H 1 0.939 0.01 . . . . . A 55 LYS HG2 . 25907 1 662 . 1 1 55 55 LYS HG3 H 1 0.939 0.01 . . . . . A 55 LYS HG3 . 25907 1 663 . 1 1 55 55 LYS HD2 H 1 1.339 0.01 . . . . . A 55 LYS HD2 . 25907 1 664 . 1 1 55 55 LYS HD3 H 1 1.789 0.01 . . . . . A 55 LYS HD3 . 25907 1 665 . 1 1 55 55 LYS HE2 H 1 1.290 0.01 . . . . . A 55 LYS HE2 . 25907 1 666 . 1 1 55 55 LYS HE3 H 1 2.272 0.01 . . . . . A 55 LYS HE3 . 25907 1 667 . 1 1 55 55 LYS C C 13 178.365 0.1 . . . . . A 55 LYS C . 25907 1 668 . 1 1 55 55 LYS CA C 13 57.879 0.1 . . . . . A 55 LYS CA . 25907 1 669 . 1 1 55 55 LYS CB C 13 30.901 0.1 . . . . . A 55 LYS CB . 25907 1 670 . 1 1 55 55 LYS CG C 13 25.118 0.1 . . . . . A 55 LYS CG . 25907 1 671 . 1 1 55 55 LYS CD C 13 28.196 0.1 . . . . . A 55 LYS CD . 25907 1 672 . 1 1 55 55 LYS CE C 13 41.370 0.1 . . . . . A 55 LYS CE . 25907 1 673 . 1 1 55 55 LYS N N 15 122.398 0.1 . . . . . A 55 LYS N . 25907 1 674 . 1 1 56 56 GLY H H 1 7.130 0.01 . . . . . A 56 GLY H . 25907 1 675 . 1 1 56 56 GLY HA2 H 1 3.729 0.01 . . . . . A 56 GLY HA2 . 25907 1 676 . 1 1 56 56 GLY HA3 H 1 3.812 0.01 . . . . . A 56 GLY HA3 . 25907 1 677 . 1 1 56 56 GLY C C 13 174.155 0.1 . . . . . A 56 GLY C . 25907 1 678 . 1 1 56 56 GLY CA C 13 47.262 0.1 . . . . . A 56 GLY CA . 25907 1 679 . 1 1 56 56 GLY N N 15 102.518 0.1 . . . . . A 56 GLY N . 25907 1 680 . 1 1 57 57 ILE H H 1 6.333 0.01 . . . . . A 57 ILE H . 25907 1 681 . 1 1 57 57 ILE HA H 1 4.335 0.01 . . . . . A 57 ILE HA . 25907 1 682 . 1 1 57 57 ILE HB H 1 1.823 0.01 . . . . . A 57 ILE HB . 25907 1 683 . 1 1 57 57 ILE HG12 H 1 0.421 0.01 . . . . . A 57 ILE HG12 . 25907 1 684 . 1 1 57 57 ILE HG13 H 1 0.926 0.01 . . . . . A 57 ILE HG13 . 25907 1 685 . 1 1 57 57 ILE HG21 H 1 0.706 0.01 . . . . . A 57 ILE HG21 . 25907 1 686 . 1 1 57 57 ILE HG22 H 1 0.706 0.01 . . . . . A 57 ILE HG22 . 25907 1 687 . 1 1 57 57 ILE HG23 H 1 0.706 0.01 . . . . . A 57 ILE HG23 . 25907 1 688 . 1 1 57 57 ILE HD11 H 1 -0.686 0.01 . . . . . A 57 ILE HD11 . 25907 1 689 . 1 1 57 57 ILE HD12 H 1 -0.686 0.01 . . . . . A 57 ILE HD12 . 25907 1 690 . 1 1 57 57 ILE HD13 H 1 -0.686 0.01 . . . . . A 57 ILE HD13 . 25907 1 691 . 1 1 57 57 ILE C C 13 173.603 0.1 . . . . . A 57 ILE C . 25907 1 692 . 1 1 57 57 ILE CA C 13 57.762 0.1 . . . . . A 57 ILE CA . 25907 1 693 . 1 1 57 57 ILE CB C 13 41.131 0.1 . . . . . A 57 ILE CB . 25907 1 694 . 1 1 57 57 ILE CG1 C 13 26.689 0.1 . . . . . A 57 ILE CG1 . 25907 1 695 . 1 1 57 57 ILE CG2 C 13 22.297 0.1 . . . . . A 57 ILE CG2 . 25907 1 696 . 1 1 57 57 ILE CD1 C 13 13.404 0.1 . . . . . A 57 ILE CD1 . 25907 1 697 . 1 1 57 57 ILE N N 15 109.873 0.1 . . . . . A 57 ILE N . 25907 1 698 . 1 1 58 58 ILE H H 1 8.108 0.01 . . . . . A 58 ILE H . 25907 1 699 . 1 1 58 58 ILE HA H 1 4.044 0.01 . . . . . A 58 ILE HA . 25907 1 700 . 1 1 58 58 ILE HB H 1 1.617 0.01 . . . . . A 58 ILE HB . 25907 1 701 . 1 1 58 58 ILE HG12 H 1 1.008 0.01 . . . . . A 58 ILE HG12 . 25907 1 702 . 1 1 58 58 ILE HG13 H 1 1.445 0.01 . . . . . A 58 ILE HG13 . 25907 1 703 . 1 1 58 58 ILE HG21 H 1 0.685 0.01 . . . . . A 58 ILE HG21 . 25907 1 704 . 1 1 58 58 ILE HG22 H 1 0.685 0.01 . . . . . A 58 ILE HG22 . 25907 1 705 . 1 1 58 58 ILE HG23 H 1 0.685 0.01 . . . . . A 58 ILE HG23 . 25907 1 706 . 1 1 58 58 ILE HD11 H 1 0.743 0.01 . . . . . A 58 ILE HD11 . 25907 1 707 . 1 1 58 58 ILE HD12 H 1 0.743 0.01 . . . . . A 58 ILE HD12 . 25907 1 708 . 1 1 58 58 ILE HD13 H 1 0.743 0.01 . . . . . A 58 ILE HD13 . 25907 1 709 . 1 1 58 58 ILE C C 13 177.832 0.1 . . . . . A 58 ILE C . 25907 1 710 . 1 1 58 58 ILE CA C 13 58.844 0.1 . . . . . A 58 ILE CA . 25907 1 711 . 1 1 58 58 ILE CB C 13 38.515 0.1 . . . . . A 58 ILE CB . 25907 1 712 . 1 1 58 58 ILE CG1 C 13 27.875 0.1 . . . . . A 58 ILE CG1 . 25907 1 713 . 1 1 58 58 ILE CG2 C 13 17.337 0.1 . . . . . A 58 ILE CG2 . 25907 1 714 . 1 1 58 58 ILE CD1 C 13 12.045 0.1 . . . . . A 58 ILE CD1 . 25907 1 715 . 1 1 58 58 ILE N N 15 118.526 0.1 . . . . . A 58 ILE N . 25907 1 716 . 1 1 59 59 TRP H H 1 8.974 0.01 . . . . . A 59 TRP H . 25907 1 717 . 1 1 59 59 TRP HA H 1 4.902 0.01 . . . . . A 59 TRP HA . 25907 1 718 . 1 1 59 59 TRP HB2 H 1 2.499 0.01 . . . . . A 59 TRP HB2 . 25907 1 719 . 1 1 59 59 TRP HB3 H 1 3.844 0.01 . . . . . A 59 TRP HB3 . 25907 1 720 . 1 1 59 59 TRP HD1 H 1 7.007 0.01 . . . . . A 59 TRP HD1 . 25907 1 721 . 1 1 59 59 TRP HE1 H 1 10.032 0.01 . . . . . A 59 TRP HE1 . 25907 1 722 . 1 1 59 59 TRP HE3 H 1 7.606 0.01 . . . . . A 59 TRP HE3 . 25907 1 723 . 1 1 59 59 TRP HZ2 H 1 7.066 0.01 . . . . . A 59 TRP HZ2 . 25907 1 724 . 1 1 59 59 TRP HZ3 H 1 6.674 0.01 . . . . . A 59 TRP HZ3 . 25907 1 725 . 1 1 59 59 TRP HH2 H 1 5.683 0.01 . . . . . A 59 TRP HH2 . 25907 1 726 . 1 1 59 59 TRP C C 13 175.908 0.1 . . . . . A 59 TRP C . 25907 1 727 . 1 1 59 59 TRP CA C 13 57.488 0.1 . . . . . A 59 TRP CA . 25907 1 728 . 1 1 59 59 TRP CB C 13 30.259 0.1 . . . . . A 59 TRP CB . 25907 1 729 . 1 1 59 59 TRP CD1 C 13 127.861 0.1 . . . . . A 59 TRP CD1 . 25907 1 730 . 1 1 59 59 TRP CE3 C 13 121.545 0.1 . . . . . A 59 TRP CE3 . 25907 1 731 . 1 1 59 59 TRP CZ2 C 13 114.266 0.1 . . . . . A 59 TRP CZ2 . 25907 1 732 . 1 1 59 59 TRP CZ3 C 13 120.626 0.1 . . . . . A 59 TRP CZ3 . 25907 1 733 . 1 1 59 59 TRP CH2 C 13 123.572 0.1 . . . . . A 59 TRP CH2 . 25907 1 734 . 1 1 59 59 TRP N N 15 131.288 0.1 . . . . . A 59 TRP N . 25907 1 735 . 1 1 59 59 TRP NE1 N 15 126.980 0.1 . . . . . A 59 TRP NE1 . 25907 1 736 . 1 1 60 60 GLY H H 1 7.949 0.01 . . . . . A 60 GLY H . 25907 1 737 . 1 1 60 60 GLY HA2 H 1 3.932 0.01 . . . . . A 60 GLY HA2 . 25907 1 738 . 1 1 60 60 GLY HA3 H 1 4.224 0.01 . . . . . A 60 GLY HA3 . 25907 1 739 . 1 1 60 60 GLY C C 13 171.940 0.1 . . . . . A 60 GLY C . 25907 1 740 . 1 1 60 60 GLY CA C 13 44.652 0.1 . . . . . A 60 GLY CA . 25907 1 741 . 1 1 60 60 GLY N N 15 111.426 0.1 . . . . . A 60 GLY N . 25907 1 742 . 1 1 61 61 GLU H H 1 9.749 0.01 . . . . . A 61 GLU H . 25907 1 743 . 1 1 61 61 GLU HA H 1 3.976 0.01 . . . . . A 61 GLU HA . 25907 1 744 . 1 1 61 61 GLU HB2 H 1 2.226 0.01 . . . . . A 61 GLU HB2 . 25907 1 745 . 1 1 61 61 GLU HB3 H 1 2.226 0.01 . . . . . A 61 GLU HB3 . 25907 1 746 . 1 1 61 61 GLU HG2 H 1 2.419 0.01 . . . . . A 61 GLU HG2 . 25907 1 747 . 1 1 61 61 GLU HG3 H 1 2.482 0.01 . . . . . A 61 GLU HG3 . 25907 1 748 . 1 1 61 61 GLU C C 13 177.299 0.1 . . . . . A 61 GLU C . 25907 1 749 . 1 1 61 61 GLU CA C 13 62.273 0.1 . . . . . A 61 GLU CA . 25907 1 750 . 1 1 61 61 GLU CB C 13 29.790 0.1 . . . . . A 61 GLU CB . 25907 1 751 . 1 1 61 61 GLU CG C 13 37.424 0.1 . . . . . A 61 GLU CG . 25907 1 752 . 1 1 61 61 GLU N N 15 120.817 0.1 . . . . . A 61 GLU N . 25907 1 753 . 1 1 62 62 ASP H H 1 8.504 0.01 . . . . . A 62 ASP H . 25907 1 754 . 1 1 62 62 ASP HA H 1 4.429 0.01 . . . . . A 62 ASP HA . 25907 1 755 . 1 1 62 62 ASP HB2 H 1 2.749 0.01 . . . . . A 62 ASP HB2 . 25907 1 756 . 1 1 62 62 ASP HB3 H 1 2.801 0.01 . . . . . A 62 ASP HB3 . 25907 1 757 . 1 1 62 62 ASP C C 13 179.568 0.1 . . . . . A 62 ASP C . 25907 1 758 . 1 1 62 62 ASP CA C 13 57.412 0.1 . . . . . A 62 ASP CA . 25907 1 759 . 1 1 62 62 ASP CB C 13 39.792 0.1 . . . . . A 62 ASP CB . 25907 1 760 . 1 1 62 62 ASP N N 15 115.160 0.1 . . . . . A 62 ASP N . 25907 1 761 . 1 1 63 63 THR H H 1 8.375 0.01 . . . . . A 63 THR H . 25907 1 762 . 1 1 63 63 THR HA H 1 4.210 0.01 . . . . . A 63 THR HA . 25907 1 763 . 1 1 63 63 THR HB H 1 4.453 0.01 . . . . . A 63 THR HB . 25907 1 764 . 1 1 63 63 THR HG1 H 1 4.616 0.01 . . . . . A 63 THR HG1 . 25907 1 765 . 1 1 63 63 THR HG21 H 1 1.368 0.01 . . . . . A 63 THR HG21 . 25907 1 766 . 1 1 63 63 THR HG22 H 1 1.368 0.01 . . . . . A 63 THR HG22 . 25907 1 767 . 1 1 63 63 THR HG23 H 1 1.368 0.01 . . . . . A 63 THR HG23 . 25907 1 768 . 1 1 63 63 THR C C 13 178.287 0.1 . . . . . A 63 THR C . 25907 1 769 . 1 1 63 63 THR CA C 13 63.948 0.1 . . . . . A 63 THR CA . 25907 1 770 . 1 1 63 63 THR CB C 13 69.012 0.1 . . . . . A 63 THR CB . 25907 1 771 . 1 1 63 63 THR CG2 C 13 23.966 0.1 . . . . . A 63 THR CG2 . 25907 1 772 . 1 1 63 63 THR N N 15 113.230 0.1 . . . . . A 63 THR N . 25907 1 773 . 1 1 64 64 LEU H H 1 8.943 0.01 . . . . . A 64 LEU H . 25907 1 774 . 1 1 64 64 LEU HA H 1 4.389 0.01 . . . . . A 64 LEU HA . 25907 1 775 . 1 1 64 64 LEU HB2 H 1 1.270 0.01 . . . . . A 64 LEU HB2 . 25907 1 776 . 1 1 64 64 LEU HB3 H 1 2.118 0.01 . . . . . A 64 LEU HB3 . 25907 1 777 . 1 1 64 64 LEU HG H 1 1.970 0.01 . . . . . A 64 LEU HG . 25907 1 778 . 1 1 64 64 LEU HD11 H 1 0.505 0.01 . . . . . A 64 LEU HD11 . 25907 1 779 . 1 1 64 64 LEU HD12 H 1 0.505 0.01 . . . . . A 64 LEU HD12 . 25907 1 780 . 1 1 64 64 LEU HD13 H 1 0.505 0.01 . . . . . A 64 LEU HD13 . 25907 1 781 . 1 1 64 64 LEU HD21 H 1 0.749 0.01 . . . . . A 64 LEU HD21 . 25907 1 782 . 1 1 64 64 LEU HD22 H 1 0.749 0.01 . . . . . A 64 LEU HD22 . 25907 1 783 . 1 1 64 64 LEU HD23 H 1 0.749 0.01 . . . . . A 64 LEU HD23 . 25907 1 784 . 1 1 64 64 LEU C C 13 178.901 0.1 . . . . . A 64 LEU C . 25907 1 785 . 1 1 64 64 LEU CA C 13 58.739 0.1 . . . . . A 64 LEU CA . 25907 1 786 . 1 1 64 64 LEU CB C 13 42.804 0.1 . . . . . A 64 LEU CB . 25907 1 787 . 1 1 64 64 LEU CG C 13 28.033 0.1 . . . . . A 64 LEU CG . 25907 1 788 . 1 1 64 64 LEU CD1 C 13 27.411 0.1 . . . . . A 64 LEU CD1 . 25907 1 789 . 1 1 64 64 LEU CD2 C 13 24.660 0.1 . . . . . A 64 LEU CD2 . 25907 1 790 . 1 1 64 64 LEU N N 15 121.647 0.1 . . . . . A 64 LEU N . 25907 1 791 . 1 1 65 65 MET H H 1 8.065 0.01 . . . . . A 65 MET H . 25907 1 792 . 1 1 65 65 MET HA H 1 4.011 0.01 . . . . . A 65 MET HA . 25907 1 793 . 1 1 65 65 MET HB2 H 1 2.150 0.01 . . . . . A 65 MET HB2 . 25907 1 794 . 1 1 65 65 MET HB3 H 1 2.469 0.01 . . . . . A 65 MET HB3 . 25907 1 795 . 1 1 65 65 MET HG2 H 1 2.653 0.01 . . . . . A 65 MET HG2 . 25907 1 796 . 1 1 65 65 MET HG3 H 1 2.884 0.01 . . . . . A 65 MET HG3 . 25907 1 797 . 1 1 65 65 MET HE1 H 1 2.115 0.01 . . . . . A 65 MET HE1 . 25907 1 798 . 1 1 65 65 MET HE2 H 1 2.115 0.01 . . . . . A 65 MET HE2 . 25907 1 799 . 1 1 65 65 MET HE3 H 1 2.115 0.01 . . . . . A 65 MET HE3 . 25907 1 800 . 1 1 65 65 MET C C 13 178.056 0.1 . . . . . A 65 MET C . 25907 1 801 . 1 1 65 65 MET CA C 13 58.333 0.1 . . . . . A 65 MET CA . 25907 1 802 . 1 1 65 65 MET CB C 13 31.504 0.1 . . . . . A 65 MET CB . 25907 1 803 . 1 1 65 65 MET CG C 13 32.448 0.1 . . . . . A 65 MET CG . 25907 1 804 . 1 1 65 65 MET CE C 13 16.458 0.1 . . . . . A 65 MET CE . 25907 1 805 . 1 1 65 65 MET N N 15 119.049 0.1 . . . . . A 65 MET N . 25907 1 806 . 1 1 66 66 GLU H H 1 6.935 0.01 . . . . . A 66 GLU H . 25907 1 807 . 1 1 66 66 GLU HA H 1 4.065 0.01 . . . . . A 66 GLU HA . 25907 1 808 . 1 1 66 66 GLU HB2 H 1 1.554 0.01 . . . . . A 66 GLU HB2 . 25907 1 809 . 1 1 66 66 GLU HB3 H 1 1.792 0.01 . . . . . A 66 GLU HB3 . 25907 1 810 . 1 1 66 66 GLU HG2 H 1 1.904 0.01 . . . . . A 66 GLU HG2 . 25907 1 811 . 1 1 66 66 GLU HG3 H 1 2.246 0.01 . . . . . A 66 GLU HG3 . 25907 1 812 . 1 1 66 66 GLU C C 13 179.200 0.1 . . . . . A 66 GLU C . 25907 1 813 . 1 1 66 66 GLU CA C 13 58.575 0.1 . . . . . A 66 GLU CA . 25907 1 814 . 1 1 66 66 GLU CB C 13 29.963 0.1 . . . . . A 66 GLU CB . 25907 1 815 . 1 1 66 66 GLU CG C 13 36.156 0.1 . . . . . A 66 GLU CG . 25907 1 816 . 1 1 66 66 GLU N N 15 117.522 0.1 . . . . . A 66 GLU N . 25907 1 817 . 1 1 67 67 TYR H H 1 8.327 0.01 . . . . . A 67 TYR H . 25907 1 818 . 1 1 67 67 TYR HA H 1 3.599 0.01 . . . . . A 67 TYR HA . 25907 1 819 . 1 1 67 67 TYR HB2 H 1 2.732 0.01 . . . . . A 67 TYR HB2 . 25907 1 820 . 1 1 67 67 TYR HB3 H 1 3.335 0.01 . . . . . A 67 TYR HB3 . 25907 1 821 . 1 1 67 67 TYR HE1 H 1 3.009 0.01 . . . . . A 67 TYR HE1 . 25907 1 822 . 1 1 67 67 TYR HE2 H 1 3.009 0.01 . . . . . A 67 TYR HE2 . 25907 1 823 . 1 1 67 67 TYR C C 13 176.645 0.1 . . . . . A 67 TYR C . 25907 1 824 . 1 1 67 67 TYR CA C 13 60.211 0.1 . . . . . A 67 TYR CA . 25907 1 825 . 1 1 67 67 TYR CB C 13 40.547 0.1 . . . . . A 67 TYR CB . 25907 1 826 . 1 1 67 67 TYR CE1 C 13 132.086 0.1 . . . . . A 67 TYR CE1 . 25907 1 827 . 1 1 67 67 TYR N N 15 120.521 0.1 . . . . . A 67 TYR N . 25907 1 828 . 1 1 68 68 LEU H H 1 8.275 0.01 . . . . . A 68 LEU H . 25907 1 829 . 1 1 68 68 LEU HA H 1 3.112 0.01 . . . . . A 68 LEU HA . 25907 1 830 . 1 1 68 68 LEU HB2 H 1 1.102 0.01 . . . . . A 68 LEU HB2 . 25907 1 831 . 1 1 68 68 LEU HB3 H 1 1.714 0.01 . . . . . A 68 LEU HB3 . 25907 1 832 . 1 1 68 68 LEU HG H 1 1.948 0.01 . . . . . A 68 LEU HG . 25907 1 833 . 1 1 68 68 LEU HD11 H 1 1.086 0.01 . . . . . A 68 LEU HD11 . 25907 1 834 . 1 1 68 68 LEU HD12 H 1 1.086 0.01 . . . . . A 68 LEU HD12 . 25907 1 835 . 1 1 68 68 LEU HD13 H 1 1.086 0.01 . . . . . A 68 LEU HD13 . 25907 1 836 . 1 1 68 68 LEU HD21 H 1 0.345 0.01 . . . . . A 68 LEU HD21 . 25907 1 837 . 1 1 68 68 LEU HD22 H 1 0.345 0.01 . . . . . A 68 LEU HD22 . 25907 1 838 . 1 1 68 68 LEU HD23 H 1 0.345 0.01 . . . . . A 68 LEU HD23 . 25907 1 839 . 1 1 68 68 LEU C C 13 176.909 0.1 . . . . . A 68 LEU C . 25907 1 840 . 1 1 68 68 LEU CA C 13 55.656 0.1 . . . . . A 68 LEU CA . 25907 1 841 . 1 1 68 68 LEU CB C 13 41.653 0.1 . . . . . A 68 LEU CB . 25907 1 842 . 1 1 68 68 LEU CG C 13 27.092 0.1 . . . . . A 68 LEU CG . 25907 1 843 . 1 1 68 68 LEU CD1 C 13 26.328 0.1 . . . . . A 68 LEU CD1 . 25907 1 844 . 1 1 68 68 LEU CD2 C 13 22.031 0.1 . . . . . A 68 LEU CD2 . 25907 1 845 . 1 1 68 68 LEU N N 15 109.573 0.1 . . . . . A 68 LEU N . 25907 1 846 . 1 1 69 69 GLU H H 1 6.884 0.01 . . . . . A 69 GLU H . 25907 1 847 . 1 1 69 69 GLU HA H 1 3.952 0.01 . . . . . A 69 GLU HA . 25907 1 848 . 1 1 69 69 GLU HB2 H 1 1.745 0.01 . . . . . A 69 GLU HB2 . 25907 1 849 . 1 1 69 69 GLU HB3 H 1 2.017 0.01 . . . . . A 69 GLU HB3 . 25907 1 850 . 1 1 69 69 GLU HG2 H 1 2.117 0.01 . . . . . A 69 GLU HG2 . 25907 1 851 . 1 1 69 69 GLU HG3 H 1 2.197 0.01 . . . . . A 69 GLU HG3 . 25907 1 852 . 1 1 69 69 GLU C C 13 176.294 0.1 . . . . . A 69 GLU C . 25907 1 853 . 1 1 69 69 GLU CA C 13 58.906 0.1 . . . . . A 69 GLU CA . 25907 1 854 . 1 1 69 69 GLU CB C 13 29.987 0.1 . . . . . A 69 GLU CB . 25907 1 855 . 1 1 69 69 GLU CG C 13 36.639 0.1 . . . . . A 69 GLU CG . 25907 1 856 . 1 1 69 69 GLU N N 15 119.264 0.1 . . . . . A 69 GLU N . 25907 1 857 . 1 1 70 70 ASN H H 1 6.205 0.01 . . . . . A 70 ASN H . 25907 1 858 . 1 1 70 70 ASN HA H 1 4.258 0.01 . . . . . A 70 ASN HA . 25907 1 859 . 1 1 70 70 ASN HB2 H 1 2.802 0.01 . . . . . A 70 ASN HB2 . 25907 1 860 . 1 1 70 70 ASN HB3 H 1 2.802 0.01 . . . . . A 70 ASN HB3 . 25907 1 861 . 1 1 70 70 ASN HD21 H 1 7.739 0.01 . . . . . A 70 ASN HD21 . 25907 1 862 . 1 1 70 70 ASN HD22 H 1 6.708 0.01 . . . . . A 70 ASN HD22 . 25907 1 863 . 1 1 70 70 ASN CA C 13 51.787 0.1 . . . . . A 70 ASN CA . 25907 1 864 . 1 1 70 70 ASN CB C 13 37.305 0.1 . . . . . A 70 ASN CB . 25907 1 865 . 1 1 70 70 ASN N N 15 105.389 0.1 . . . . . A 70 ASN N . 25907 1 866 . 1 1 70 70 ASN ND2 N 15 111.806 0.1 . . . . . A 70 ASN ND2 . 25907 1 867 . 1 1 71 71 PRO HA H 1 3.639 0.01 . . . . . A 71 PRO HA . 25907 1 868 . 1 1 71 71 PRO HB2 H 1 0.911 0.01 . . . . . A 71 PRO HB2 . 25907 1 869 . 1 1 71 71 PRO HB3 H 1 0.406 0.01 . . . . . A 71 PRO HB3 . 25907 1 870 . 1 1 71 71 PRO HG2 H 1 0.103 0.01 . . . . . A 71 PRO HG2 . 25907 1 871 . 1 1 71 71 PRO HG3 H 1 0.740 0.01 . . . . . A 71 PRO HG3 . 25907 1 872 . 1 1 71 71 PRO HD2 H 1 2.807 0.01 . . . . . A 71 PRO HD2 . 25907 1 873 . 1 1 71 71 PRO HD3 H 1 3.099 0.01 . . . . . A 71 PRO HD3 . 25907 1 874 . 1 1 71 71 PRO C C 13 176.768 0.1 . . . . . A 71 PRO C . 25907 1 875 . 1 1 71 71 PRO CA C 13 66.002 0.1 . . . . . A 71 PRO CA . 25907 1 876 . 1 1 71 71 PRO CB C 13 30.333 0.1 . . . . . A 71 PRO CB . 25907 1 877 . 1 1 71 71 PRO CG C 13 26.675 0.1 . . . . . A 71 PRO CG . 25907 1 878 . 1 1 71 71 PRO CD C 13 49.177 0.1 . . . . . A 71 PRO CD . 25907 1 879 . 1 1 72 72 LYS H H 1 7.602 0.01 . . . . . A 72 LYS H . 25907 1 880 . 1 1 72 72 LYS HA H 1 3.781 0.01 . . . . . A 72 LYS HA . 25907 1 881 . 1 1 72 72 LYS HB2 H 1 1.518 0.01 . . . . . A 72 LYS HB2 . 25907 1 882 . 1 1 72 72 LYS HB3 H 1 1.690 0.01 . . . . . A 72 LYS HB3 . 25907 1 883 . 1 1 72 72 LYS HG2 H 1 1.131 0.01 . . . . . A 72 LYS HG2 . 25907 1 884 . 1 1 72 72 LYS HG3 H 1 1.256 0.01 . . . . . A 72 LYS HG3 . 25907 1 885 . 1 1 72 72 LYS HD2 H 1 1.480 0.01 . . . . . A 72 LYS HD2 . 25907 1 886 . 1 1 72 72 LYS HD3 H 1 1.480 0.01 . . . . . A 72 LYS HD3 . 25907 1 887 . 1 1 72 72 LYS HE2 H 1 2.828 0.01 . . . . . A 72 LYS HE2 . 25907 1 888 . 1 1 72 72 LYS HE3 H 1 2.828 0.01 . . . . . A 72 LYS HE3 . 25907 1 889 . 1 1 72 72 LYS C C 13 177.278 0.1 . . . . . A 72 LYS C . 25907 1 890 . 1 1 72 72 LYS CA C 13 57.740 0.1 . . . . . A 72 LYS CA . 25907 1 891 . 1 1 72 72 LYS CB C 13 31.730 0.1 . . . . . A 72 LYS CB . 25907 1 892 . 1 1 72 72 LYS CG C 13 24.559 0.1 . . . . . A 72 LYS CG . 25907 1 893 . 1 1 72 72 LYS CD C 13 29.554 0.1 . . . . . A 72 LYS CD . 25907 1 894 . 1 1 72 72 LYS CE C 13 41.879 0.1 . . . . . A 72 LYS CE . 25907 1 895 . 1 1 72 72 LYS N N 15 113.707 0.1 . . . . . A 72 LYS N . 25907 1 896 . 1 1 73 73 LYS H H 1 6.965 0.01 . . . . . A 73 LYS H . 25907 1 897 . 1 1 73 73 LYS HA H 1 3.943 0.01 . . . . . A 73 LYS HA . 25907 1 898 . 1 1 73 73 LYS HB2 H 1 1.579 0.01 . . . . . A 73 LYS HB2 . 25907 1 899 . 1 1 73 73 LYS HB3 H 1 1.612 0.01 . . . . . A 73 LYS HB3 . 25907 1 900 . 1 1 73 73 LYS HG2 H 1 1.299 0.01 . . . . . A 73 LYS HG2 . 25907 1 901 . 1 1 73 73 LYS HG3 H 1 1.342 0.01 . . . . . A 73 LYS HG3 . 25907 1 902 . 1 1 73 73 LYS HD2 H 1 1.575 0.01 . . . . . A 73 LYS HD2 . 25907 1 903 . 1 1 73 73 LYS HD3 H 1 1.575 0.01 . . . . . A 73 LYS HD3 . 25907 1 904 . 1 1 73 73 LYS HE2 H 1 2.944 0.01 . . . . . A 73 LYS HE2 . 25907 1 905 . 1 1 73 73 LYS HE3 H 1 2.944 0.01 . . . . . A 73 LYS HE3 . 25907 1 906 . 1 1 73 73 LYS C C 13 177.260 0.1 . . . . . A 73 LYS C . 25907 1 907 . 1 1 73 73 LYS CA C 13 57.618 0.1 . . . . . A 73 LYS CA . 25907 1 908 . 1 1 73 73 LYS CB C 13 33.314 0.1 . . . . . A 73 LYS CB . 25907 1 909 . 1 1 73 73 LYS CG C 13 25.018 0.1 . . . . . A 73 LYS CG . 25907 1 910 . 1 1 73 73 LYS CD C 13 29.562 0.1 . . . . . A 73 LYS CD . 25907 1 911 . 1 1 73 73 LYS CE C 13 42.046 0.1 . . . . . A 73 LYS CE . 25907 1 912 . 1 1 73 73 LYS N N 15 118.833 0.1 . . . . . A 73 LYS N . 25907 1 913 . 1 1 74 74 TYR H H 1 7.305 0.01 . . . . . A 74 TYR H . 25907 1 914 . 1 1 74 74 TYR HA H 1 4.386 0.01 . . . . . A 74 TYR HA . 25907 1 915 . 1 1 74 74 TYR HB2 H 1 3.122 0.01 . . . . . A 74 TYR HB2 . 25907 1 916 . 1 1 74 74 TYR HB3 H 1 3.257 0.01 . . . . . A 74 TYR HB3 . 25907 1 917 . 1 1 74 74 TYR HD1 H 1 7.225 0.01 . . . . . A 74 TYR HD1 . 25907 1 918 . 1 1 74 74 TYR HD2 H 1 7.225 0.01 . . . . . A 74 TYR HD2 . 25907 1 919 . 1 1 74 74 TYR HE1 H 1 6.556 0.01 . . . . . A 74 TYR HE1 . 25907 1 920 . 1 1 74 74 TYR HE2 H 1 6.556 0.01 . . . . . A 74 TYR HE2 . 25907 1 921 . 1 1 74 74 TYR C C 13 175.915 0.1 . . . . . A 74 TYR C . 25907 1 922 . 1 1 74 74 TYR CA C 13 60.880 0.1 . . . . . A 74 TYR CA . 25907 1 923 . 1 1 74 74 TYR CB C 13 39.721 0.1 . . . . . A 74 TYR CB . 25907 1 924 . 1 1 74 74 TYR CD1 C 13 132.453 0.1 . . . . . A 74 TYR CD1 . 25907 1 925 . 1 1 74 74 TYR CE1 C 13 118.050 0.1 . . . . . A 74 TYR CE1 . 25907 1 926 . 1 1 74 74 TYR N N 15 119.062 0.1 . . . . . A 74 TYR N . 25907 1 927 . 1 1 75 75 ILE H H 1 8.246 0.01 . . . . . A 75 ILE H . 25907 1 928 . 1 1 75 75 ILE HA H 1 4.099 0.01 . . . . . A 75 ILE HA . 25907 1 929 . 1 1 75 75 ILE HB H 1 1.868 0.01 . . . . . A 75 ILE HB . 25907 1 930 . 1 1 75 75 ILE HG12 H 1 0.619 0.01 . . . . . A 75 ILE HG12 . 25907 1 931 . 1 1 75 75 ILE HG13 H 1 1.784 0.01 . . . . . A 75 ILE HG13 . 25907 1 932 . 1 1 75 75 ILE HG21 H 1 0.612 0.01 . . . . . A 75 ILE HG21 . 25907 1 933 . 1 1 75 75 ILE HG22 H 1 0.612 0.01 . . . . . A 75 ILE HG22 . 25907 1 934 . 1 1 75 75 ILE HG23 H 1 0.612 0.01 . . . . . A 75 ILE HG23 . 25907 1 935 . 1 1 75 75 ILE HD11 H 1 0.957 0.01 . . . . . A 75 ILE HD11 . 25907 1 936 . 1 1 75 75 ILE HD12 H 1 0.957 0.01 . . . . . A 75 ILE HD12 . 25907 1 937 . 1 1 75 75 ILE HD13 H 1 0.957 0.01 . . . . . A 75 ILE HD13 . 25907 1 938 . 1 1 75 75 ILE CA C 13 58.915 0.1 . . . . . A 75 ILE CA . 25907 1 939 . 1 1 75 75 ILE CB C 13 37.569 0.1 . . . . . A 75 ILE CB . 25907 1 940 . 1 1 75 75 ILE CG1 C 13 27.632 0.1 . . . . . A 75 ILE CG1 . 25907 1 941 . 1 1 75 75 ILE CG2 C 13 18.548 0.1 . . . . . A 75 ILE CG2 . 25907 1 942 . 1 1 75 75 ILE CD1 C 13 12.551 0.1 . . . . . A 75 ILE CD1 . 25907 1 943 . 1 1 75 75 ILE N N 15 113.961 0.1 . . . . . A 75 ILE N . 25907 1 944 . 1 1 76 76 PRO HA H 1 4.498 0.01 . . . . . A 76 PRO HA . 25907 1 945 . 1 1 76 76 PRO HB2 H 1 2.194 0.01 . . . . . A 76 PRO HB2 . 25907 1 946 . 1 1 76 76 PRO HB3 H 1 1.729 0.01 . . . . . A 76 PRO HB3 . 25907 1 947 . 1 1 76 76 PRO HG2 H 1 1.892 0.01 . . . . . A 76 PRO HG2 . 25907 1 948 . 1 1 76 76 PRO HG3 H 1 1.944 0.01 . . . . . A 76 PRO HG3 . 25907 1 949 . 1 1 76 76 PRO HD2 H 1 3.169 0.01 . . . . . A 76 PRO HD2 . 25907 1 950 . 1 1 76 76 PRO HD3 H 1 3.353 0.01 . . . . . A 76 PRO HD3 . 25907 1 951 . 1 1 76 76 PRO C C 13 178.843 0.1 . . . . . A 76 PRO C . 25907 1 952 . 1 1 76 76 PRO CA C 13 64.227 0.1 . . . . . A 76 PRO CA . 25907 1 953 . 1 1 76 76 PRO CB C 13 31.159 0.1 . . . . . A 76 PRO CB . 25907 1 954 . 1 1 76 76 PRO CG C 13 27.553 0.1 . . . . . A 76 PRO CG . 25907 1 955 . 1 1 76 76 PRO CD C 13 49.469 0.1 . . . . . A 76 PRO CD . 25907 1 956 . 1 1 77 77 GLY H H 1 8.685 0.01 . . . . . A 77 GLY H . 25907 1 957 . 1 1 77 77 GLY HA2 H 1 3.618 0.01 . . . . . A 77 GLY HA2 . 25907 1 958 . 1 1 77 77 GLY HA3 H 1 4.198 0.01 . . . . . A 77 GLY HA3 . 25907 1 959 . 1 1 77 77 GLY C C 13 175.562 0.1 . . . . . A 77 GLY C . 25907 1 960 . 1 1 77 77 GLY CA C 13 44.585 0.1 . . . . . A 77 GLY CA . 25907 1 961 . 1 1 77 77 GLY N N 15 111.420 0.1 . . . . . A 77 GLY N . 25907 1 962 . 1 1 78 78 THR H H 1 8.149 0.01 . . . . . A 78 THR H . 25907 1 963 . 1 1 78 78 THR HA H 1 4.513 0.01 . . . . . A 78 THR HA . 25907 1 964 . 1 1 78 78 THR HB H 1 4.256 0.01 . . . . . A 78 THR HB . 25907 1 965 . 1 1 78 78 THR HG1 H 1 8.486 0.01 . . . . . A 78 THR HG1 . 25907 1 966 . 1 1 78 78 THR HG21 H 1 0.812 0.01 . . . . . A 78 THR HG21 . 25907 1 967 . 1 1 78 78 THR HG22 H 1 0.812 0.01 . . . . . A 78 THR HG22 . 25907 1 968 . 1 1 78 78 THR HG23 H 1 0.812 0.01 . . . . . A 78 THR HG23 . 25907 1 969 . 1 1 78 78 THR C C 13 172.555 0.1 . . . . . A 78 THR C . 25907 1 970 . 1 1 78 78 THR CA C 13 61.448 0.1 . . . . . A 78 THR CA . 25907 1 971 . 1 1 78 78 THR CB C 13 68.371 0.1 . . . . . A 78 THR CB . 25907 1 972 . 1 1 78 78 THR CG2 C 13 18.973 0.1 . . . . . A 78 THR CG2 . 25907 1 973 . 1 1 78 78 THR N N 15 115.207 0.1 . . . . . A 78 THR N . 25907 1 974 . 1 1 79 79 LYS H H 1 7.983 0.01 . . . . . A 79 LYS H . 25907 1 975 . 1 1 79 79 LYS HA H 1 4.681 0.01 . . . . . A 79 LYS HA . 25907 1 976 . 1 1 79 79 LYS HB2 H 1 1.876 0.01 . . . . . A 79 LYS HB2 . 25907 1 977 . 1 1 79 79 LYS HB3 H 1 2.400 0.01 . . . . . A 79 LYS HB3 . 25907 1 978 . 1 1 79 79 LYS HG2 H 1 1.723 0.01 . . . . . A 79 LYS HG2 . 25907 1 979 . 1 1 79 79 LYS HG3 H 1 1.936 0.01 . . . . . A 79 LYS HG3 . 25907 1 980 . 1 1 79 79 LYS HD2 H 1 1.861 0.01 . . . . . A 79 LYS HD2 . 25907 1 981 . 1 1 79 79 LYS HD3 H 1 2.088 0.01 . . . . . A 79 LYS HD3 . 25907 1 982 . 1 1 79 79 LYS HE2 H 1 3.515 0.01 . . . . . A 79 LYS HE2 . 25907 1 983 . 1 1 79 79 LYS HE3 H 1 3.880 0.01 . . . . . A 79 LYS HE3 . 25907 1 984 . 1 1 79 79 LYS C C 13 175.685 0.1 . . . . . A 79 LYS C . 25907 1 985 . 1 1 79 79 LYS CA C 13 55.501 0.1 . . . . . A 79 LYS CA . 25907 1 986 . 1 1 79 79 LYS CB C 13 32.664 0.1 . . . . . A 79 LYS CB . 25907 1 987 . 1 1 79 79 LYS CG C 13 24.605 0.1 . . . . . A 79 LYS CG . 25907 1 988 . 1 1 79 79 LYS CD C 13 29.791 0.1 . . . . . A 79 LYS CD . 25907 1 989 . 1 1 79 79 LYS CE C 13 42.841 0.1 . . . . . A 79 LYS CE . 25907 1 990 . 1 1 79 79 LYS N N 15 122.712 0.1 . . . . . A 79 LYS N . 25907 1 991 . 1 1 80 80 MET H H 1 7.128 0.01 . . . . . A 80 MET H . 25907 1 992 . 1 1 80 80 MET HA H 1 3.122 0.01 . . . . . A 80 MET HA . 25907 1 993 . 1 1 80 80 MET HB2 H 1 -2.572 0.01 . . . . . A 80 MET HB2 . 25907 1 994 . 1 1 80 80 MET HB3 H 1 -0.227 0.01 . . . . . A 80 MET HB3 . 25907 1 995 . 1 1 80 80 MET HG2 H 1 -3.741 0.01 . . . . . A 80 MET HG2 . 25907 1 996 . 1 1 80 80 MET HG3 H 1 -1.892 0.01 . . . . . A 80 MET HG3 . 25907 1 997 . 1 1 80 80 MET HE1 H 1 -3.278 0.01 . . . . . A 80 MET HE1 . 25907 1 998 . 1 1 80 80 MET HE2 H 1 -3.278 0.01 . . . . . A 80 MET HE2 . 25907 1 999 . 1 1 80 80 MET HE3 H 1 -3.278 0.01 . . . . . A 80 MET HE3 . 25907 1 1000 . 1 1 80 80 MET C C 13 171.649 0.1 . . . . . A 80 MET C . 25907 1 1001 . 1 1 80 80 MET CA C 13 56.151 0.1 . . . . . A 80 MET CA . 25907 1 1002 . 1 1 80 80 MET CB C 13 27.182 0.1 . . . . . A 80 MET CB . 25907 1 1003 . 1 1 80 80 MET CG C 13 28.108 0.1 . . . . . A 80 MET CG . 25907 1 1004 . 1 1 80 80 MET CE C 13 15.605 0.1 . . . . . A 80 MET CE . 25907 1 1005 . 1 1 80 80 MET N N 15 123.683 0.1 . . . . . A 80 MET N . 25907 1 1006 . 1 1 81 81 ILE H H 1 7.917 0.01 . . . . . A 81 ILE H . 25907 1 1007 . 1 1 81 81 ILE HA H 1 3.594 0.01 . . . . . A 81 ILE HA . 25907 1 1008 . 1 1 81 81 ILE HB H 1 2.076 0.01 . . . . . A 81 ILE HB . 25907 1 1009 . 1 1 81 81 ILE HG12 H 1 1.269 0.01 . . . . . A 81 ILE HG12 . 25907 1 1010 . 1 1 81 81 ILE HG13 H 1 1.432 0.01 . . . . . A 81 ILE HG13 . 25907 1 1011 . 1 1 81 81 ILE HG21 H 1 0.769 0.01 . . . . . A 81 ILE HG21 . 25907 1 1012 . 1 1 81 81 ILE HG22 H 1 0.769 0.01 . . . . . A 81 ILE HG22 . 25907 1 1013 . 1 1 81 81 ILE HG23 H 1 0.769 0.01 . . . . . A 81 ILE HG23 . 25907 1 1014 . 1 1 81 81 ILE HD11 H 1 0.695 0.01 . . . . . A 81 ILE HD11 . 25907 1 1015 . 1 1 81 81 ILE HD12 H 1 0.695 0.01 . . . . . A 81 ILE HD12 . 25907 1 1016 . 1 1 81 81 ILE HD13 H 1 0.695 0.01 . . . . . A 81 ILE HD13 . 25907 1 1017 . 1 1 81 81 ILE C C 13 173.438 0.1 . . . . . A 81 ILE C . 25907 1 1018 . 1 1 81 81 ILE CA C 13 59.503 0.1 . . . . . A 81 ILE CA . 25907 1 1019 . 1 1 81 81 ILE CB C 13 34.926 0.1 . . . . . A 81 ILE CB . 25907 1 1020 . 1 1 81 81 ILE CG1 C 13 26.258 0.1 . . . . . A 81 ILE CG1 . 25907 1 1021 . 1 1 81 81 ILE CG2 C 13 17.347 0.1 . . . . . A 81 ILE CG2 . 25907 1 1022 . 1 1 81 81 ILE CD1 C 13 10.989 0.1 . . . . . A 81 ILE CD1 . 25907 1 1023 . 1 1 81 81 ILE N N 15 130.268 0.1 . . . . . A 81 ILE N . 25907 1 1024 . 1 1 82 82 PHE H H 1 6.572 0.01 . . . . . A 82 PHE H . 25907 1 1025 . 1 1 82 82 PHE HA H 1 4.444 0.01 . . . . . A 82 PHE HA . 25907 1 1026 . 1 1 82 82 PHE HB2 H 1 0.559 0.01 . . . . . A 82 PHE HB2 . 25907 1 1027 . 1 1 82 82 PHE HB3 H 1 2.161 0.01 . . . . . A 82 PHE HB3 . 25907 1 1028 . 1 1 82 82 PHE HD1 H 1 6.715 0.01 . . . . . A 82 PHE HD1 . 25907 1 1029 . 1 1 82 82 PHE HD2 H 1 6.715 0.01 . . . . . A 82 PHE HD2 . 25907 1 1030 . 1 1 82 82 PHE HE1 H 1 7.389 0.01 . . . . . A 82 PHE HE1 . 25907 1 1031 . 1 1 82 82 PHE HE2 H 1 7.389 0.01 . . . . . A 82 PHE HE2 . 25907 1 1032 . 1 1 82 82 PHE HZ H 1 7.215 0.01 . . . . . A 82 PHE HZ . 25907 1 1033 . 1 1 82 82 PHE C C 13 174.596 0.1 . . . . . A 82 PHE C . 25907 1 1034 . 1 1 82 82 PHE CA C 13 56.961 0.1 . . . . . A 82 PHE CA . 25907 1 1035 . 1 1 82 82 PHE CB C 13 40.900 0.1 . . . . . A 82 PHE CB . 25907 1 1036 . 1 1 82 82 PHE CD2 C 13 131.172 0.1 . . . . . A 82 PHE CD2 . 25907 1 1037 . 1 1 82 82 PHE CE2 C 13 131.159 0.1 . . . . . A 82 PHE CE2 . 25907 1 1038 . 1 1 82 82 PHE CZ C 13 129.928 0.1 . . . . . A 82 PHE CZ . 25907 1 1039 . 1 1 82 82 PHE N N 15 123.421 0.1 . . . . . A 82 PHE N . 25907 1 1040 . 1 1 83 83 VAL H H 1 7.865 0.01 . . . . . A 83 VAL H . 25907 1 1041 . 1 1 83 83 VAL HA H 1 3.401 0.01 . . . . . A 83 VAL HA . 25907 1 1042 . 1 1 83 83 VAL HB H 1 1.793 0.01 . . . . . A 83 VAL HB . 25907 1 1043 . 1 1 83 83 VAL HG11 H 1 0.725 0.01 . . . . . A 83 VAL HG11 . 25907 1 1044 . 1 1 83 83 VAL HG12 H 1 0.725 0.01 . . . . . A 83 VAL HG12 . 25907 1 1045 . 1 1 83 83 VAL HG13 H 1 0.725 0.01 . . . . . A 83 VAL HG13 . 25907 1 1046 . 1 1 83 83 VAL HG21 H 1 0.746 0.01 . . . . . A 83 VAL HG21 . 25907 1 1047 . 1 1 83 83 VAL HG22 H 1 0.746 0.01 . . . . . A 83 VAL HG22 . 25907 1 1048 . 1 1 83 83 VAL HG23 H 1 0.746 0.01 . . . . . A 83 VAL HG23 . 25907 1 1049 . 1 1 83 83 VAL C C 13 174.714 0.1 . . . . . A 83 VAL C . 25907 1 1050 . 1 1 83 83 VAL CA C 13 64.639 0.1 . . . . . A 83 VAL CA . 25907 1 1051 . 1 1 83 83 VAL CB C 13 31.794 0.1 . . . . . A 83 VAL CB . 25907 1 1052 . 1 1 83 83 VAL CG1 C 13 20.283 0.1 . . . . . A 83 VAL CG1 . 25907 1 1053 . 1 1 83 83 VAL CG2 C 13 20.201 0.1 . . . . . A 83 VAL CG2 . 25907 1 1054 . 1 1 83 83 VAL N N 15 125.491 0.1 . . . . . A 83 VAL N . 25907 1 1055 . 1 1 84 84 GLY H H 1 4.483 0.01 . . . . . A 84 GLY H . 25907 1 1056 . 1 1 84 84 GLY HA2 H 1 2.981 0.01 . . . . . A 84 GLY HA2 . 25907 1 1057 . 1 1 84 84 GLY HA3 H 1 4.291 0.01 . . . . . A 84 GLY HA3 . 25907 1 1058 . 1 1 84 84 GLY C C 13 172.325 0.1 . . . . . A 84 GLY C . 25907 1 1059 . 1 1 84 84 GLY CA C 13 43.176 0.1 . . . . . A 84 GLY CA . 25907 1 1060 . 1 1 84 84 GLY N N 15 104.306 0.1 . . . . . A 84 GLY N . 25907 1 1061 . 1 1 85 85 ILE H H 1 8.396 0.01 . . . . . A 85 ILE H . 25907 1 1062 . 1 1 85 85 ILE HA H 1 4.248 0.01 . . . . . A 85 ILE HA . 25907 1 1063 . 1 1 85 85 ILE HB H 1 1.459 0.01 . . . . . A 85 ILE HB . 25907 1 1064 . 1 1 85 85 ILE HG12 H 1 1.277 0.01 . . . . . A 85 ILE HG12 . 25907 1 1065 . 1 1 85 85 ILE HG13 H 1 1.750 0.01 . . . . . A 85 ILE HG13 . 25907 1 1066 . 1 1 85 85 ILE HG21 H 1 1.052 0.01 . . . . . A 85 ILE HG21 . 25907 1 1067 . 1 1 85 85 ILE HG22 H 1 1.052 0.01 . . . . . A 85 ILE HG22 . 25907 1 1068 . 1 1 85 85 ILE HG23 H 1 1.052 0.01 . . . . . A 85 ILE HG23 . 25907 1 1069 . 1 1 85 85 ILE HD11 H 1 1.011 0.01 . . . . . A 85 ILE HD11 . 25907 1 1070 . 1 1 85 85 ILE HD12 H 1 1.011 0.01 . . . . . A 85 ILE HD12 . 25907 1 1071 . 1 1 85 85 ILE HD13 H 1 1.011 0.01 . . . . . A 85 ILE HD13 . 25907 1 1072 . 1 1 85 85 ILE C C 13 175.355 0.1 . . . . . A 85 ILE C . 25907 1 1073 . 1 1 85 85 ILE CA C 13 59.883 0.1 . . . . . A 85 ILE CA . 25907 1 1074 . 1 1 85 85 ILE CB C 13 40.020 0.1 . . . . . A 85 ILE CB . 25907 1 1075 . 1 1 85 85 ILE CG1 C 13 27.268 0.1 . . . . . A 85 ILE CG1 . 25907 1 1076 . 1 1 85 85 ILE CG2 C 13 18.800 0.1 . . . . . A 85 ILE CG2 . 25907 1 1077 . 1 1 85 85 ILE CD1 C 13 14.522 0.1 . . . . . A 85 ILE CD1 . 25907 1 1078 . 1 1 85 85 ILE N N 15 120.862 0.1 . . . . . A 85 ILE N . 25907 1 1079 . 1 1 86 86 LYS H H 1 8.642 0.01 . . . . . A 86 LYS H . 25907 1 1080 . 1 1 86 86 LYS HA H 1 4.077 0.01 . . . . . A 86 LYS HA . 25907 1 1081 . 1 1 86 86 LYS HB2 H 1 1.816 0.01 . . . . . A 86 LYS HB2 . 25907 1 1082 . 1 1 86 86 LYS HB3 H 1 1.816 0.01 . . . . . A 86 LYS HB3 . 25907 1 1083 . 1 1 86 86 LYS HG2 H 1 1.380 0.01 . . . . . A 86 LYS HG2 . 25907 1 1084 . 1 1 86 86 LYS HG3 H 1 1.477 0.01 . . . . . A 86 LYS HG3 . 25907 1 1085 . 1 1 86 86 LYS HD2 H 1 1.623 0.01 . . . . . A 86 LYS HD2 . 25907 1 1086 . 1 1 86 86 LYS HD3 H 1 1.623 0.01 . . . . . A 86 LYS HD3 . 25907 1 1087 . 1 1 86 86 LYS HE2 H 1 2.861 0.01 . . . . . A 86 LYS HE2 . 25907 1 1088 . 1 1 86 86 LYS HE3 H 1 2.917 0.01 . . . . . A 86 LYS HE3 . 25907 1 1089 . 1 1 86 86 LYS C C 13 178.697 0.1 . . . . . A 86 LYS C . 25907 1 1090 . 1 1 86 86 LYS CA C 13 58.815 0.1 . . . . . A 86 LYS CA . 25907 1 1091 . 1 1 86 86 LYS CB C 13 32.740 0.1 . . . . . A 86 LYS CB . 25907 1 1092 . 1 1 86 86 LYS CG C 13 24.736 0.1 . . . . . A 86 LYS CG . 25907 1 1093 . 1 1 86 86 LYS CD C 13 28.627 0.1 . . . . . A 86 LYS CD . 25907 1 1094 . 1 1 86 86 LYS CE C 13 42.189 0.1 . . . . . A 86 LYS CE . 25907 1 1095 . 1 1 86 86 LYS N N 15 127.769 0.1 . . . . . A 86 LYS N . 25907 1 1096 . 1 1 87 87 LYS H H 1 8.448 0.01 . . . . . A 87 LYS H . 25907 1 1097 . 1 1 87 87 LYS HA H 1 4.355 0.01 . . . . . A 87 LYS HA . 25907 1 1098 . 1 1 87 87 LYS HB2 H 1 1.791 0.01 . . . . . A 87 LYS HB2 . 25907 1 1099 . 1 1 87 87 LYS HB3 H 1 1.915 0.01 . . . . . A 87 LYS HB3 . 25907 1 1100 . 1 1 87 87 LYS HG2 H 1 1.512 0.01 . . . . . A 87 LYS HG2 . 25907 1 1101 . 1 1 87 87 LYS HG3 H 1 1.645 0.01 . . . . . A 87 LYS HG3 . 25907 1 1102 . 1 1 87 87 LYS HD2 H 1 1.748 0.01 . . . . . A 87 LYS HD2 . 25907 1 1103 . 1 1 87 87 LYS HD3 H 1 1.748 0.01 . . . . . A 87 LYS HD3 . 25907 1 1104 . 1 1 87 87 LYS HE2 H 1 3.035 0.01 . . . . . A 87 LYS HE2 . 25907 1 1105 . 1 1 87 87 LYS HE3 H 1 3.035 0.01 . . . . . A 87 LYS HE3 . 25907 1 1106 . 1 1 87 87 LYS C C 13 177.863 0.1 . . . . . A 87 LYS C . 25907 1 1107 . 1 1 87 87 LYS CA C 13 57.179 0.1 . . . . . A 87 LYS CA . 25907 1 1108 . 1 1 87 87 LYS CB C 13 32.951 0.1 . . . . . A 87 LYS CB . 25907 1 1109 . 1 1 87 87 LYS CG C 13 25.698 0.1 . . . . . A 87 LYS CG . 25907 1 1110 . 1 1 87 87 LYS CD C 13 29.356 0.1 . . . . . A 87 LYS CD . 25907 1 1111 . 1 1 87 87 LYS CE C 13 42.136 0.1 . . . . . A 87 LYS CE . 25907 1 1112 . 1 1 87 87 LYS N N 15 120.477 0.1 . . . . . A 87 LYS N . 25907 1 1113 . 1 1 88 88 LYS H H 1 9.244 0.01 . . . . . A 88 LYS H . 25907 1 1114 . 1 1 88 88 LYS HA H 1 3.684 0.01 . . . . . A 88 LYS HA . 25907 1 1115 . 1 1 88 88 LYS HB2 H 1 1.810 0.01 . . . . . A 88 LYS HB2 . 25907 1 1116 . 1 1 88 88 LYS HB3 H 1 1.887 0.01 . . . . . A 88 LYS HB3 . 25907 1 1117 . 1 1 88 88 LYS HG2 H 1 1.412 0.01 . . . . . A 88 LYS HG2 . 25907 1 1118 . 1 1 88 88 LYS HG3 H 1 1.451 0.01 . . . . . A 88 LYS HG3 . 25907 1 1119 . 1 1 88 88 LYS HD2 H 1 1.683 0.01 . . . . . A 88 LYS HD2 . 25907 1 1120 . 1 1 88 88 LYS HD3 H 1 1.683 0.01 . . . . . A 88 LYS HD3 . 25907 1 1121 . 1 1 88 88 LYS HE2 H 1 2.961 0.01 . . . . . A 88 LYS HE2 . 25907 1 1122 . 1 1 88 88 LYS HE3 H 1 3.001 0.01 . . . . . A 88 LYS HE3 . 25907 1 1123 . 1 1 88 88 LYS C C 13 178.046 0.1 . . . . . A 88 LYS C . 25907 1 1124 . 1 1 88 88 LYS CA C 13 60.682 0.1 . . . . . A 88 LYS CA . 25907 1 1125 . 1 1 88 88 LYS CB C 13 32.483 0.1 . . . . . A 88 LYS CB . 25907 1 1126 . 1 1 88 88 LYS CG C 13 25.162 0.1 . . . . . A 88 LYS CG . 25907 1 1127 . 1 1 88 88 LYS CD C 13 29.593 0.1 . . . . . A 88 LYS CD . 25907 1 1128 . 1 1 88 88 LYS CE C 13 42.006 0.1 . . . . . A 88 LYS CE . 25907 1 1129 . 1 1 88 88 LYS N N 15 129.891 0.1 . . . . . A 88 LYS N . 25907 1 1130 . 1 1 89 89 GLU H H 1 9.538 0.01 . . . . . A 89 GLU H . 25907 1 1131 . 1 1 89 89 GLU HA H 1 4.010 0.01 . . . . . A 89 GLU HA . 25907 1 1132 . 1 1 89 89 GLU HB2 H 1 2.021 0.01 . . . . . A 89 GLU HB2 . 25907 1 1133 . 1 1 89 89 GLU HB3 H 1 2.021 0.01 . . . . . A 89 GLU HB3 . 25907 1 1134 . 1 1 89 89 GLU HG2 H 1 2.350 0.01 . . . . . A 89 GLU HG2 . 25907 1 1135 . 1 1 89 89 GLU HG3 H 1 2.429 0.01 . . . . . A 89 GLU HG3 . 25907 1 1136 . 1 1 89 89 GLU C C 13 178.103 0.1 . . . . . A 89 GLU C . 25907 1 1137 . 1 1 89 89 GLU CA C 13 60.200 0.1 . . . . . A 89 GLU CA . 25907 1 1138 . 1 1 89 89 GLU CB C 13 29.130 0.1 . . . . . A 89 GLU CB . 25907 1 1139 . 1 1 89 89 GLU CG C 13 36.800 0.1 . . . . . A 89 GLU CG . 25907 1 1140 . 1 1 89 89 GLU N N 15 118.237 0.1 . . . . . A 89 GLU N . 25907 1 1141 . 1 1 90 90 GLU H H 1 6.454 0.01 . . . . . A 90 GLU H . 25907 1 1142 . 1 1 90 90 GLU HA H 1 4.302 0.01 . . . . . A 90 GLU HA . 25907 1 1143 . 1 1 90 90 GLU HB2 H 1 2.013 0.01 . . . . . A 90 GLU HB2 . 25907 1 1144 . 1 1 90 90 GLU HB3 H 1 2.108 0.01 . . . . . A 90 GLU HB3 . 25907 1 1145 . 1 1 90 90 GLU HG2 H 1 2.375 0.01 . . . . . A 90 GLU HG2 . 25907 1 1146 . 1 1 90 90 GLU HG3 H 1 2.375 0.01 . . . . . A 90 GLU HG3 . 25907 1 1147 . 1 1 90 90 GLU C C 13 178.990 0.1 . . . . . A 90 GLU C . 25907 1 1148 . 1 1 90 90 GLU CA C 13 58.680 0.1 . . . . . A 90 GLU CA . 25907 1 1149 . 1 1 90 90 GLU CB C 13 30.441 0.1 . . . . . A 90 GLU CB . 25907 1 1150 . 1 1 90 90 GLU CG C 13 37.289 0.1 . . . . . A 90 GLU CG . 25907 1 1151 . 1 1 90 90 GLU N N 15 116.773 0.1 . . . . . A 90 GLU N . 25907 1 1152 . 1 1 91 91 ARG H H 1 7.528 0.01 . . . . . A 91 ARG H . 25907 1 1153 . 1 1 91 91 ARG HA H 1 3.849 0.01 . . . . . A 91 ARG HA . 25907 1 1154 . 1 1 91 91 ARG HB2 H 1 1.934 0.01 . . . . . A 91 ARG HB2 . 25907 1 1155 . 1 1 91 91 ARG HB3 H 1 2.202 0.01 . . . . . A 91 ARG HB3 . 25907 1 1156 . 1 1 91 91 ARG HG2 H 1 1.320 0.01 . . . . . A 91 ARG HG2 . 25907 1 1157 . 1 1 91 91 ARG HG3 H 1 1.804 0.01 . . . . . A 91 ARG HG3 . 25907 1 1158 . 1 1 91 91 ARG HD2 H 1 3.288 0.01 . . . . . A 91 ARG HD2 . 25907 1 1159 . 1 1 91 91 ARG HD3 H 1 3.371 0.01 . . . . . A 91 ARG HD3 . 25907 1 1160 . 1 1 91 91 ARG HE H 1 6.317 0.01 . . . . . A 91 ARG HE . 25907 1 1161 . 1 1 91 91 ARG C C 13 177.686 0.1 . . . . . A 91 ARG C . 25907 1 1162 . 1 1 91 91 ARG CA C 13 61.567 0.1 . . . . . A 91 ARG CA . 25907 1 1163 . 1 1 91 91 ARG CB C 13 31.709 0.1 . . . . . A 91 ARG CB . 25907 1 1164 . 1 1 91 91 ARG CG C 13 30.772 0.1 . . . . . A 91 ARG CG . 25907 1 1165 . 1 1 91 91 ARG CD C 13 44.248 0.1 . . . . . A 91 ARG CD . 25907 1 1166 . 1 1 91 91 ARG N N 15 117.576 0.1 . . . . . A 91 ARG N . 25907 1 1167 . 1 1 91 91 ARG NE N 15 119.999 0.1 . . . . . A 91 ARG NE . 25907 1 1168 . 1 1 92 92 ALA H H 1 8.747 0.01 . . . . . A 92 ALA H . 25907 1 1169 . 1 1 92 92 ALA HA H 1 4.063 0.01 . . . . . A 92 ALA HA . 25907 1 1170 . 1 1 92 92 ALA HB1 H 1 1.534 0.01 . . . . . A 92 ALA HB1 . 25907 1 1171 . 1 1 92 92 ALA HB2 H 1 1.534 0.01 . . . . . A 92 ALA HB2 . 25907 1 1172 . 1 1 92 92 ALA HB3 H 1 1.534 0.01 . . . . . A 92 ALA HB3 . 25907 1 1173 . 1 1 92 92 ALA C C 13 181.253 0.1 . . . . . A 92 ALA C . 25907 1 1174 . 1 1 92 92 ALA CA C 13 55.699 0.1 . . . . . A 92 ALA CA . 25907 1 1175 . 1 1 92 92 ALA CB C 13 18.133 0.1 . . . . . A 92 ALA CB . 25907 1 1176 . 1 1 92 92 ALA N N 15 120.257 0.1 . . . . . A 92 ALA N . 25907 1 1177 . 1 1 93 93 ASP H H 1 8.269 0.01 . . . . . A 93 ASP H . 25907 1 1178 . 1 1 93 93 ASP HA H 1 4.310 0.01 . . . . . A 93 ASP HA . 25907 1 1179 . 1 1 93 93 ASP HB2 H 1 2.696 0.01 . . . . . A 93 ASP HB2 . 25907 1 1180 . 1 1 93 93 ASP HB3 H 1 2.696 0.01 . . . . . A 93 ASP HB3 . 25907 1 1181 . 1 1 93 93 ASP C C 13 177.882 0.1 . . . . . A 93 ASP C . 25907 1 1182 . 1 1 93 93 ASP CA C 13 58.505 0.1 . . . . . A 93 ASP CA . 25907 1 1183 . 1 1 93 93 ASP CB C 13 39.934 0.1 . . . . . A 93 ASP CB . 25907 1 1184 . 1 1 93 93 ASP N N 15 122.207 0.1 . . . . . A 93 ASP N . 25907 1 1185 . 1 1 94 94 LEU H H 1 8.266 0.01 . . . . . A 94 LEU H . 25907 1 1186 . 1 1 94 94 LEU HA H 1 4.308 0.01 . . . . . A 94 LEU HA . 25907 1 1187 . 1 1 94 94 LEU HB2 H 1 1.834 0.01 . . . . . A 94 LEU HB2 . 25907 1 1188 . 1 1 94 94 LEU HB3 H 1 2.377 0.01 . . . . . A 94 LEU HB3 . 25907 1 1189 . 1 1 94 94 LEU HG H 1 1.878 0.01 . . . . . A 94 LEU HG . 25907 1 1190 . 1 1 94 94 LEU HD11 H 1 1.549 0.01 . . . . . A 94 LEU HD11 . 25907 1 1191 . 1 1 94 94 LEU HD12 H 1 1.549 0.01 . . . . . A 94 LEU HD12 . 25907 1 1192 . 1 1 94 94 LEU HD13 H 1 1.549 0.01 . . . . . A 94 LEU HD13 . 25907 1 1193 . 1 1 94 94 LEU HD21 H 1 1.492 0.01 . . . . . A 94 LEU HD21 . 25907 1 1194 . 1 1 94 94 LEU HD22 H 1 1.492 0.01 . . . . . A 94 LEU HD22 . 25907 1 1195 . 1 1 94 94 LEU HD23 H 1 1.492 0.01 . . . . . A 94 LEU HD23 . 25907 1 1196 . 1 1 94 94 LEU C C 13 178.659 0.1 . . . . . A 94 LEU C . 25907 1 1197 . 1 1 94 94 LEU CA C 13 58.589 0.1 . . . . . A 94 LEU CA . 25907 1 1198 . 1 1 94 94 LEU CB C 13 41.910 0.1 . . . . . A 94 LEU CB . 25907 1 1199 . 1 1 94 94 LEU CG C 13 28.090 0.1 . . . . . A 94 LEU CG . 25907 1 1200 . 1 1 94 94 LEU CD1 C 13 24.462 0.1 . . . . . A 94 LEU CD1 . 25907 1 1201 . 1 1 94 94 LEU CD2 C 13 29.060 0.1 . . . . . A 94 LEU CD2 . 25907 1 1202 . 1 1 94 94 LEU N N 15 121.351 0.1 . . . . . A 94 LEU N . 25907 1 1203 . 1 1 95 95 ILE H H 1 9.064 0.01 . . . . . A 95 ILE H . 25907 1 1204 . 1 1 95 95 ILE HA H 1 3.712 0.01 . . . . . A 95 ILE HA . 25907 1 1205 . 1 1 95 95 ILE HB H 1 2.063 0.01 . . . . . A 95 ILE HB . 25907 1 1206 . 1 1 95 95 ILE HG12 H 1 1.042 0.01 . . . . . A 95 ILE HG12 . 25907 1 1207 . 1 1 95 95 ILE HG13 H 1 2.010 0.01 . . . . . A 95 ILE HG13 . 25907 1 1208 . 1 1 95 95 ILE HG21 H 1 1.230 0.01 . . . . . A 95 ILE HG21 . 25907 1 1209 . 1 1 95 95 ILE HG22 H 1 1.230 0.01 . . . . . A 95 ILE HG22 . 25907 1 1210 . 1 1 95 95 ILE HG23 H 1 1.230 0.01 . . . . . A 95 ILE HG23 . 25907 1 1211 . 1 1 95 95 ILE HD11 H 1 0.984 0.01 . . . . . A 95 ILE HD11 . 25907 1 1212 . 1 1 95 95 ILE HD12 H 1 0.984 0.01 . . . . . A 95 ILE HD12 . 25907 1 1213 . 1 1 95 95 ILE HD13 H 1 0.984 0.01 . . . . . A 95 ILE HD13 . 25907 1 1214 . 1 1 95 95 ILE C C 13 176.547 0.1 . . . . . A 95 ILE C . 25907 1 1215 . 1 1 95 95 ILE CA C 13 66.692 0.1 . . . . . A 95 ILE CA . 25907 1 1216 . 1 1 95 95 ILE CB C 13 38.110 0.1 . . . . . A 95 ILE CB . 25907 1 1217 . 1 1 95 95 ILE CG1 C 13 32.242 0.1 . . . . . A 95 ILE CG1 . 25907 1 1218 . 1 1 95 95 ILE CG2 C 13 18.246 0.1 . . . . . A 95 ILE CG2 . 25907 1 1219 . 1 1 95 95 ILE CD1 C 13 14.751 0.1 . . . . . A 95 ILE CD1 . 25907 1 1220 . 1 1 95 95 ILE N N 15 120.284 0.1 . . . . . A 95 ILE N . 25907 1 1221 . 1 1 96 96 ALA H H 1 8.075 0.01 . . . . . A 96 ALA H . 25907 1 1222 . 1 1 96 96 ALA HA H 1 4.125 0.01 . . . . . A 96 ALA HA . 25907 1 1223 . 1 1 96 96 ALA HB1 H 1 1.425 0.01 . . . . . A 96 ALA HB1 . 25907 1 1224 . 1 1 96 96 ALA HB2 H 1 1.425 0.01 . . . . . A 96 ALA HB2 . 25907 1 1225 . 1 1 96 96 ALA HB3 H 1 1.425 0.01 . . . . . A 96 ALA HB3 . 25907 1 1226 . 1 1 96 96 ALA C C 13 180.941 0.1 . . . . . A 96 ALA C . 25907 1 1227 . 1 1 96 96 ALA CA C 13 55.283 0.1 . . . . . A 96 ALA CA . 25907 1 1228 . 1 1 96 96 ALA CB C 13 17.459 0.1 . . . . . A 96 ALA CB . 25907 1 1229 . 1 1 96 96 ALA N N 15 123.111 0.1 . . . . . A 96 ALA N . 25907 1 1230 . 1 1 97 97 TYR H H 1 8.166 0.01 . . . . . A 97 TYR H . 25907 1 1231 . 1 1 97 97 TYR HA H 1 4.252 0.01 . . . . . A 97 TYR HA . 25907 1 1232 . 1 1 97 97 TYR HB2 H 1 3.137 0.01 . . . . . A 97 TYR HB2 . 25907 1 1233 . 1 1 97 97 TYR HB3 H 1 3.673 0.01 . . . . . A 97 TYR HB3 . 25907 1 1234 . 1 1 97 97 TYR HD1 H 1 7.141 0.01 . . . . . A 97 TYR HD1 . 25907 1 1235 . 1 1 97 97 TYR HD2 H 1 6.588 0.01 . . . . . A 97 TYR HD2 . 25907 1 1236 . 1 1 97 97 TYR HE1 H 1 6.716 0.01 . . . . . A 97 TYR HE1 . 25907 1 1237 . 1 1 97 97 TYR HE2 H 1 5.562 0.01 . . . . . A 97 TYR HE2 . 25907 1 1238 . 1 1 97 97 TYR C C 13 176.499 0.1 . . . . . A 97 TYR C . 25907 1 1239 . 1 1 97 97 TYR CA C 13 61.833 0.1 . . . . . A 97 TYR CA . 25907 1 1240 . 1 1 97 97 TYR CB C 13 37.314 0.1 . . . . . A 97 TYR CB . 25907 1 1241 . 1 1 97 97 TYR CD1 C 13 133.054 0.1 . . . . . A 97 TYR CD1 . 25907 1 1242 . 1 1 97 97 TYR CD2 C 13 132.700 0.1 . . . . . A 97 TYR CD2 . 25907 1 1243 . 1 1 97 97 TYR CE1 C 13 118.555 0.1 . . . . . A 97 TYR CE1 . 25907 1 1244 . 1 1 97 97 TYR CE2 C 13 116.974 0.1 . . . . . A 97 TYR CE2 . 25907 1 1245 . 1 1 97 97 TYR N N 15 118.343 0.1 . . . . . A 97 TYR N . 25907 1 1246 . 1 1 98 98 LEU H H 1 9.090 0.01 . . . . . A 98 LEU H . 25907 1 1247 . 1 1 98 98 LEU HA H 1 3.425 0.01 . . . . . A 98 LEU HA . 25907 1 1248 . 1 1 98 98 LEU HB2 H 1 1.399 0.01 . . . . . A 98 LEU HB2 . 25907 1 1249 . 1 1 98 98 LEU HB3 H 1 2.313 0.01 . . . . . A 98 LEU HB3 . 25907 1 1250 . 1 1 98 98 LEU HG H 1 2.188 0.01 . . . . . A 98 LEU HG . 25907 1 1251 . 1 1 98 98 LEU HD11 H 1 1.114 0.01 . . . . . A 98 LEU HD11 . 25907 1 1252 . 1 1 98 98 LEU HD12 H 1 1.114 0.01 . . . . . A 98 LEU HD12 . 25907 1 1253 . 1 1 98 98 LEU HD13 H 1 1.114 0.01 . . . . . A 98 LEU HD13 . 25907 1 1254 . 1 1 98 98 LEU HD21 H 1 0.673 0.01 . . . . . A 98 LEU HD21 . 25907 1 1255 . 1 1 98 98 LEU HD22 H 1 0.673 0.01 . . . . . A 98 LEU HD22 . 25907 1 1256 . 1 1 98 98 LEU HD23 H 1 0.673 0.01 . . . . . A 98 LEU HD23 . 25907 1 1257 . 1 1 98 98 LEU C C 13 179.282 0.1 . . . . . A 98 LEU C . 25907 1 1258 . 1 1 98 98 LEU CA C 13 57.932 0.1 . . . . . A 98 LEU CA . 25907 1 1259 . 1 1 98 98 LEU CB C 13 42.142 0.1 . . . . . A 98 LEU CB . 25907 1 1260 . 1 1 98 98 LEU CG C 13 26.614 0.1 . . . . . A 98 LEU CG . 25907 1 1261 . 1 1 98 98 LEU CD1 C 13 26.038 0.1 . . . . . A 98 LEU CD1 . 25907 1 1262 . 1 1 98 98 LEU CD2 C 13 23.020 0.1 . . . . . A 98 LEU CD2 . 25907 1 1263 . 1 1 98 98 LEU N N 15 119.402 0.1 . . . . . A 98 LEU N . 25907 1 1264 . 1 1 99 99 LYS H H 1 8.993 0.01 . . . . . A 99 LYS H . 25907 1 1265 . 1 1 99 99 LYS HA H 1 2.532 0.01 . . . . . A 99 LYS HA . 25907 1 1266 . 1 1 99 99 LYS HB2 H 1 1.312 0.01 . . . . . A 99 LYS HB2 . 25907 1 1267 . 1 1 99 99 LYS HB3 H 1 1.575 0.01 . . . . . A 99 LYS HB3 . 25907 1 1268 . 1 1 99 99 LYS HG2 H 1 0.335 0.01 . . . . . A 99 LYS HG2 . 25907 1 1269 . 1 1 99 99 LYS HG3 H 1 0.817 0.01 . . . . . A 99 LYS HG3 . 25907 1 1270 . 1 1 99 99 LYS HD2 H 1 1.300 0.01 . . . . . A 99 LYS HD2 . 25907 1 1271 . 1 1 99 99 LYS HD3 H 1 1.362 0.01 . . . . . A 99 LYS HD3 . 25907 1 1272 . 1 1 99 99 LYS HE2 H 1 2.755 0.01 . . . . . A 99 LYS HE2 . 25907 1 1273 . 1 1 99 99 LYS HE3 H 1 2.755 0.01 . . . . . A 99 LYS HE3 . 25907 1 1274 . 1 1 99 99 LYS C C 13 176.930 0.1 . . . . . A 99 LYS C . 25907 1 1275 . 1 1 99 99 LYS CA C 13 59.470 0.1 . . . . . A 99 LYS CA . 25907 1 1276 . 1 1 99 99 LYS CB C 13 32.253 0.1 . . . . . A 99 LYS CB . 25907 1 1277 . 1 1 99 99 LYS CG C 13 24.879 0.1 . . . . . A 99 LYS CG . 25907 1 1278 . 1 1 99 99 LYS CD C 13 29.603 0.1 . . . . . A 99 LYS CD . 25907 1 1279 . 1 1 99 99 LYS CE C 13 42.022 0.1 . . . . . A 99 LYS CE . 25907 1 1280 . 1 1 99 99 LYS N N 15 123.885 0.1 . . . . . A 99 LYS N . 25907 1 1281 . 1 1 100 100 LYS H H 1 6.812 0.01 . . . . . A 100 LYS H . 25907 1 1282 . 1 1 100 100 LYS HA H 1 4.057 0.01 . . . . . A 100 LYS HA . 25907 1 1283 . 1 1 100 100 LYS HB2 H 1 1.751 0.01 . . . . . A 100 LYS HB2 . 25907 1 1284 . 1 1 100 100 LYS HB3 H 1 1.751 0.01 . . . . . A 100 LYS HB3 . 25907 1 1285 . 1 1 100 100 LYS HG2 H 1 1.219 0.01 . . . . . A 100 LYS HG2 . 25907 1 1286 . 1 1 100 100 LYS HG3 H 1 1.363 0.01 . . . . . A 100 LYS HG3 . 25907 1 1287 . 1 1 100 100 LYS HD2 H 1 1.589 0.01 . . . . . A 100 LYS HD2 . 25907 1 1288 . 1 1 100 100 LYS HD3 H 1 1.693 0.01 . . . . . A 100 LYS HD3 . 25907 1 1289 . 1 1 100 100 LYS HE2 H 1 3.000 0.01 . . . . . A 100 LYS HE2 . 25907 1 1290 . 1 1 100 100 LYS HE3 H 1 3.000 0.01 . . . . . A 100 LYS HE3 . 25907 1 1291 . 1 1 100 100 LYS C C 13 178.663 0.1 . . . . . A 100 LYS C . 25907 1 1292 . 1 1 100 100 LYS CA C 13 58.069 0.1 . . . . . A 100 LYS CA . 25907 1 1293 . 1 1 100 100 LYS CB C 13 33.526 0.1 . . . . . A 100 LYS CB . 25907 1 1294 . 1 1 100 100 LYS CG C 13 24.580 0.1 . . . . . A 100 LYS CG . 25907 1 1295 . 1 1 100 100 LYS CD C 13 29.752 0.1 . . . . . A 100 LYS CD . 25907 1 1296 . 1 1 100 100 LYS CE C 13 42.081 0.1 . . . . . A 100 LYS CE . 25907 1 1297 . 1 1 100 100 LYS N N 15 117.012 0.1 . . . . . A 100 LYS N . 25907 1 1298 . 1 1 101 101 ALA H H 1 8.628 0.01 . . . . . A 101 ALA H . 25907 1 1299 . 1 1 101 101 ALA HA H 1 3.885 0.01 . . . . . A 101 ALA HA . 25907 1 1300 . 1 1 101 101 ALA HB1 H 1 0.562 0.01 . . . . . A 101 ALA HB1 . 25907 1 1301 . 1 1 101 101 ALA HB2 H 1 0.562 0.01 . . . . . A 101 ALA HB2 . 25907 1 1302 . 1 1 101 101 ALA HB3 H 1 0.562 0.01 . . . . . A 101 ALA HB3 . 25907 1 1303 . 1 1 101 101 ALA C C 13 179.767 0.1 . . . . . A 101 ALA C . 25907 1 1304 . 1 1 101 101 ALA CA C 13 54.781 0.1 . . . . . A 101 ALA CA . 25907 1 1305 . 1 1 101 101 ALA CB C 13 18.807 0.1 . . . . . A 101 ALA CB . 25907 1 1306 . 1 1 101 101 ALA N N 15 119.741 0.1 . . . . . A 101 ALA N . 25907 1 1307 . 1 1 102 102 THR H H 1 7.854 0.01 . . . . . A 102 THR H . 25907 1 1308 . 1 1 102 102 THR HA H 1 4.288 0.01 . . . . . A 102 THR HA . 25907 1 1309 . 1 1 102 102 THR HB H 1 4.703 0.01 . . . . . A 102 THR HB . 25907 1 1310 . 1 1 102 102 THR HG21 H 1 0.997 0.01 . . . . . A 102 THR HG21 . 25907 1 1311 . 1 1 102 102 THR HG22 H 1 0.997 0.01 . . . . . A 102 THR HG22 . 25907 1 1312 . 1 1 102 102 THR HG23 H 1 0.997 0.01 . . . . . A 102 THR HG23 . 25907 1 1313 . 1 1 102 102 THR C C 13 173.132 0.1 . . . . . A 102 THR C . 25907 1 1314 . 1 1 102 102 THR CA C 13 62.261 0.1 . . . . . A 102 THR CA . 25907 1 1315 . 1 1 102 102 THR CB C 13 69.637 0.1 . . . . . A 102 THR CB . 25907 1 1316 . 1 1 102 102 THR CG2 C 13 22.316 0.1 . . . . . A 102 THR CG2 . 25907 1 1317 . 1 1 102 102 THR N N 15 102.134 0.1 . . . . . A 102 THR N . 25907 1 1318 . 1 1 103 103 ASN H H 1 7.061 0.01 . . . . . A 103 ASN H . 25907 1 1319 . 1 1 103 103 ASN HA H 1 4.867 0.01 . . . . . A 103 ASN HA . 25907 1 1320 . 1 1 103 103 ASN HB2 H 1 2.506 0.01 . . . . . A 103 ASN HB2 . 25907 1 1321 . 1 1 103 103 ASN HB3 H 1 2.804 0.01 . . . . . A 103 ASN HB3 . 25907 1 1322 . 1 1 103 103 ASN HD21 H 1 7.887 0.01 . . . . . A 103 ASN HD21 . 25907 1 1323 . 1 1 103 103 ASN HD22 H 1 6.470 0.01 . . . . . A 103 ASN HD22 . 25907 1 1324 . 1 1 103 103 ASN C C 13 173.953 0.1 . . . . . A 103 ASN C . 25907 1 1325 . 1 1 103 103 ASN CA C 13 52.692 0.1 . . . . . A 103 ASN CA . 25907 1 1326 . 1 1 103 103 ASN CB C 13 41.715 0.1 . . . . . A 103 ASN CB . 25907 1 1327 . 1 1 103 103 ASN CG C 13 177.707 0.1 . . . . . A 103 ASN CG . 25907 1 1328 . 1 1 103 103 ASN N N 15 118.455 0.1 . . . . . A 103 ASN N . 25907 1 1329 . 1 1 103 103 ASN ND2 N 15 114.174 0.1 . . . . . A 103 ASN ND2 . 25907 1 1330 . 1 1 104 104 GLU H H 1 7.292 0.01 . . . . . A 104 GLU H . 25907 1 1331 . 1 1 104 104 GLU HA H 1 4.223 0.01 . . . . . A 104 GLU HA . 25907 1 1332 . 1 1 104 104 GLU HB2 H 1 1.942 0.01 . . . . . A 104 GLU HB2 . 25907 1 1333 . 1 1 104 104 GLU HB3 H 1 2.000 0.01 . . . . . A 104 GLU HB3 . 25907 1 1334 . 1 1 104 104 GLU HG2 H 1 2.282 0.01 . . . . . A 104 GLU HG2 . 25907 1 1335 . 1 1 104 104 GLU HG3 H 1 2.282 0.01 . . . . . A 104 GLU HG3 . 25907 1 1336 . 1 1 104 104 GLU CA C 13 58.040 0.1 . . . . . A 104 GLU CA . 25907 1 1337 . 1 1 104 104 GLU CB C 13 31.300 0.1 . . . . . A 104 GLU CB . 25907 1 1338 . 1 1 104 104 GLU CG C 13 36.348 0.1 . . . . . A 104 GLU CG . 25907 1 1339 . 1 1 104 104 GLU N N 15 124.958 0.1 . . . . . A 104 GLU N . 25907 1 1340 . 2 2 1 1 HEC HAA1 H 1 3.684 0.01 . . . . . A 500 HEC HAA1 . 25907 1 1341 . 2 2 1 1 HEC HAA2 H 1 -3.280 0.01 . . . . . A 500 HEC HAA2 . 25907 1 1342 . 2 2 1 1 HEC HAB H 1 5.236 0.01 . . . . . A 500 HEC HAB . 25907 1 1343 . 2 2 1 1 HEC HAC H 1 6.383 0.01 . . . . . A 500 HEC HAC . 25907 1 1344 . 2 2 1 1 HEC HBA1 H 1 2.712 0.01 . . . . . A 500 HEC HBA1 . 25907 1 1345 . 2 2 1 1 HEC HBA2 H 1 3.223 0.01 . . . . . A 500 HEC HBA2 . 25907 1 1346 . 2 2 1 1 HEC HBD1 H 1 3.974 0.01 . . . . . A 500 HEC HBD1 . 25907 1 1347 . 2 2 1 1 HEC HBD2 H 1 2.655 0.01 . . . . . A 500 HEC HBD2 . 25907 1 1348 . 2 2 1 1 HEC HHB H 1 9.033 0.01 . . . . . A 500 HEC HHB . 25907 1 1349 . 2 2 1 1 HEC HHC H 1 9.323 0.01 . . . . . A 500 HEC HHC . 25907 1 1350 . 2 2 1 1 HEC HHD H 1 9.630 0.01 . . . . . A 500 HEC HHD . 25907 1 1351 . 2 2 1 1 HEC HBB1 H 1 1.492 0.01 . . . . . A 500 HEC QBB . 25907 1 1352 . 2 2 1 1 HEC HBB2 H 1 1.492 0.01 . . . . . A 500 HEC QBB . 25907 1 1353 . 2 2 1 1 HEC HBB3 H 1 1.492 0.01 . . . . . A 500 HEC QBB . 25907 1 1354 . 2 2 1 1 HEC HBC1 H 1 2.584 0.01 . . . . . A 500 HEC QBC . 25907 1 1355 . 2 2 1 1 HEC HBC2 H 1 2.584 0.01 . . . . . A 500 HEC QBC . 25907 1 1356 . 2 2 1 1 HEC HBC3 H 1 2.584 0.01 . . . . . A 500 HEC QBC . 25907 1 1357 . 2 2 1 1 HEC HMA1 H 1 2.165 0.01 . . . . . A 500 HEC QMA . 25907 1 1358 . 2 2 1 1 HEC HMA2 H 1 2.165 0.01 . . . . . A 500 HEC QMA . 25907 1 1359 . 2 2 1 1 HEC HMA3 H 1 2.165 0.01 . . . . . A 500 HEC QMA . 25907 1 1360 . 2 2 1 1 HEC HMB1 H 1 3.497 0.01 . . . . . A 500 HEC QMB . 25907 1 1361 . 2 2 1 1 HEC HMB2 H 1 3.497 0.01 . . . . . A 500 HEC QMB . 25907 1 1362 . 2 2 1 1 HEC HMB3 H 1 3.497 0.01 . . . . . A 500 HEC QMB . 25907 1 1363 . 2 2 1 1 HEC HMC1 H 1 3.857 0.01 . . . . . A 500 HEC QMC . 25907 1 1364 . 2 2 1 1 HEC HMC2 H 1 3.857 0.01 . . . . . A 500 HEC QMC . 25907 1 1365 . 2 2 1 1 HEC HMC3 H 1 3.857 0.01 . . . . . A 500 HEC QMC . 25907 1 1366 . 2 2 1 1 HEC HMD1 H 1 3.503 0.01 . . . . . A 500 HEC QMD . 25907 1 1367 . 2 2 1 1 HEC HMD2 H 1 3.503 0.01 . . . . . A 500 HEC QMD . 25907 1 1368 . 2 2 1 1 HEC HMD3 H 1 3.503 0.01 . . . . . A 500 HEC QMD . 25907 1 stop_ save_