data_25640 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25640 _Entry.Title ; STRUCTURE OF OXIDIZED HORSE HEART CYTOCHROME C ENCAPSULATED IN REVERSE MICELLES ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-05-27 _Entry.Accession_date 2015-05-27 _Entry.Last_release_date 2015-10-26 _Entry.Original_release_date 2015-10-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Evan O'Brien . S . . 25640 2 Nathaniel Nucci . V . . 25640 3 Brian Fuglestad . . . . 25640 4 Cecilia Tommos . . . . 25640 5 'A. Joshua' Wand . . . . 25640 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' . 25640 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'cytochrome c' . 25640 paramagnetic . 25640 'reverse micelle' . 25640 'structural water' . 25640 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25640 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 396 25640 '15N chemical shifts' 103 25640 '1H chemical shifts' 697 25640 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-08-19 2015-05-27 update BMRB 'update entry citation' 25640 1 . . 2015-10-26 2015-05-27 original author 'original release' 25640 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1OCD 'Entry for the same protein system encapsulated within reverse micelles incorporating pseudocontact shifts' 25640 PDB 2N3B 'BMRB Entry Tracking System' 25640 stop_ save_ ############### # Citations # ############### save_REFERENCE_1 _Citation.Sf_category citations _Citation.Sf_framecode REFERENCE_1 _Citation.Entry_ID 25640 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26487716 _Citation.Full_citation . _Citation.Title ; Defining the Apoptotic Trigger: THE INTERACTION OF CYTOCHROME c AND CARDIOLIPIN ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 290 _Citation.Journal_issue 52 _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 30879 _Citation.Page_last 30887 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Evan O'Brien . S . . 25640 1 2 Nathaniel Nucci . V . . 25640 1 3 Brian Fuglestad . . . . 25640 1 4 Cecilia Tommos . . . . 25640 1 5 'A. Joshua' Wand . . . . 25640 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25640 _Assembly.ID 1 _Assembly.Name 'INTERACTION OF CYTOCHROME C AND CARDIOLIPIN' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A . yes native no no . . . 25640 1 2 water 2 $entity_HOH A . no native no no . . . 25640 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 covalently single . 1 . 1 CYS 14 14 SG . 1 . 1 HEC 105 105 CAB . . . . . . . . . . 25640 1 2 covalently single . 1 . 1 CYS 17 17 SG . 1 . 1 HEC 105 105 CAC . . . . . . . . . . 25640 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25640 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GDVEKGKKIFVQKCAQCXTV EKGGKHKTGPNLHGLFGRKT GQAPGFTYTDANKNKGITWK EETLMEYLENPKKYIPGTKM IFAGIKKKTEREDLIAYLKK ATNEX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Normal histidines are found at residues 26 and 33, while NE2 deprotonated histidine is present at residue 18 in order to coordinate the heme residue (HEC 105). Four waters (residues 200-203) are also present in the structure. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 105 _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 11744.722 _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 . 25640 1 2 2 ASP . 25640 1 3 3 VAL . 25640 1 4 4 GLU . 25640 1 5 5 LYS . 25640 1 6 6 GLY . 25640 1 7 7 LYS . 25640 1 8 8 LYS . 25640 1 9 9 ILE . 25640 1 10 10 PHE . 25640 1 11 11 VAL . 25640 1 12 12 GLN . 25640 1 13 13 LYS . 25640 1 14 14 CYS . 25640 1 15 15 ALA . 25640 1 16 16 GLN . 25640 1 17 17 CYS . 25640 1 18 18 HSD . 25640 1 19 19 THR . 25640 1 20 20 VAL . 25640 1 21 21 GLU . 25640 1 22 22 LYS . 25640 1 23 23 GLY . 25640 1 24 24 GLY . 25640 1 25 25 LYS . 25640 1 26 26 HIS . 25640 1 27 27 LYS . 25640 1 28 28 THR . 25640 1 29 29 GLY . 25640 1 30 30 PRO . 25640 1 31 31 ASN . 25640 1 32 32 LEU . 25640 1 33 33 HIS . 25640 1 34 34 GLY . 25640 1 35 35 LEU . 25640 1 36 36 PHE . 25640 1 37 37 GLY . 25640 1 38 38 ARG . 25640 1 39 39 LYS . 25640 1 40 40 THR . 25640 1 41 41 GLY . 25640 1 42 42 GLN . 25640 1 43 43 ALA . 25640 1 44 44 PRO . 25640 1 45 45 GLY . 25640 1 46 46 PHE . 25640 1 47 47 THR . 25640 1 48 48 TYR . 25640 1 49 49 THR . 25640 1 50 50 ASP . 25640 1 51 51 ALA . 25640 1 52 52 ASN . 25640 1 53 53 LYS . 25640 1 54 54 ASN . 25640 1 55 55 LYS . 25640 1 56 56 GLY . 25640 1 57 57 ILE . 25640 1 58 58 THR . 25640 1 59 59 TRP . 25640 1 60 60 LYS . 25640 1 61 61 GLU . 25640 1 62 62 GLU . 25640 1 63 63 THR . 25640 1 64 64 LEU . 25640 1 65 65 MET . 25640 1 66 66 GLU . 25640 1 67 67 TYR . 25640 1 68 68 LEU . 25640 1 69 69 GLU . 25640 1 70 70 ASN . 25640 1 71 71 PRO . 25640 1 72 72 LYS . 25640 1 73 73 LYS . 25640 1 74 74 TYR . 25640 1 75 75 ILE . 25640 1 76 76 PRO . 25640 1 77 77 GLY . 25640 1 78 78 THR . 25640 1 79 79 LYS . 25640 1 80 80 MET . 25640 1 81 81 ILE . 25640 1 82 82 PHE . 25640 1 83 83 ALA . 25640 1 84 84 GLY . 25640 1 85 85 ILE . 25640 1 86 86 LYS . 25640 1 87 87 LYS . 25640 1 88 88 LYS . 25640 1 89 89 THR . 25640 1 90 90 GLU . 25640 1 91 91 ARG . 25640 1 92 92 GLU . 25640 1 93 93 ASP . 25640 1 94 94 LEU . 25640 1 95 95 ILE . 25640 1 96 96 ALA . 25640 1 97 97 TYR . 25640 1 98 98 LEU . 25640 1 99 99 LYS . 25640 1 100 100 LYS . 25640 1 101 101 ALA . 25640 1 102 102 THR . 25640 1 103 103 ASN . 25640 1 104 104 GLU . 25640 1 105 105 HEC . 25640 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 25640 1 . ASP 2 2 25640 1 . VAL 3 3 25640 1 . GLU 4 4 25640 1 . LYS 5 5 25640 1 . GLY 6 6 25640 1 . LYS 7 7 25640 1 . LYS 8 8 25640 1 . ILE 9 9 25640 1 . PHE 10 10 25640 1 . VAL 11 11 25640 1 . GLN 12 12 25640 1 . LYS 13 13 25640 1 . CYS 14 14 25640 1 . ALA 15 15 25640 1 . GLN 16 16 25640 1 . CYS 17 17 25640 1 . HSD 18 18 25640 1 . THR 19 19 25640 1 . VAL 20 20 25640 1 . GLU 21 21 25640 1 . LYS 22 22 25640 1 . GLY 23 23 25640 1 . GLY 24 24 25640 1 . LYS 25 25 25640 1 . HIS 26 26 25640 1 . LYS 27 27 25640 1 . THR 28 28 25640 1 . GLY 29 29 25640 1 . PRO 30 30 25640 1 . ASN 31 31 25640 1 . LEU 32 32 25640 1 . HIS 33 33 25640 1 . GLY 34 34 25640 1 . LEU 35 35 25640 1 . PHE 36 36 25640 1 . GLY 37 37 25640 1 . ARG 38 38 25640 1 . LYS 39 39 25640 1 . THR 40 40 25640 1 . GLY 41 41 25640 1 . GLN 42 42 25640 1 . ALA 43 43 25640 1 . PRO 44 44 25640 1 . GLY 45 45 25640 1 . PHE 46 46 25640 1 . THR 47 47 25640 1 . TYR 48 48 25640 1 . THR 49 49 25640 1 . ASP 50 50 25640 1 . ALA 51 51 25640 1 . ASN 52 52 25640 1 . LYS 53 53 25640 1 . ASN 54 54 25640 1 . LYS 55 55 25640 1 . GLY 56 56 25640 1 . ILE 57 57 25640 1 . THR 58 58 25640 1 . TRP 59 59 25640 1 . LYS 60 60 25640 1 . GLU 61 61 25640 1 . GLU 62 62 25640 1 . THR 63 63 25640 1 . LEU 64 64 25640 1 . MET 65 65 25640 1 . GLU 66 66 25640 1 . TYR 67 67 25640 1 . LEU 68 68 25640 1 . GLU 69 69 25640 1 . ASN 70 70 25640 1 . PRO 71 71 25640 1 . LYS 72 72 25640 1 . LYS 73 73 25640 1 . TYR 74 74 25640 1 . ILE 75 75 25640 1 . PRO 76 76 25640 1 . GLY 77 77 25640 1 . THR 78 78 25640 1 . LYS 79 79 25640 1 . MET 80 80 25640 1 . ILE 81 81 25640 1 . PHE 82 82 25640 1 . ALA 83 83 25640 1 . GLY 84 84 25640 1 . ILE 85 85 25640 1 . LYS 86 86 25640 1 . LYS 87 87 25640 1 . LYS 88 88 25640 1 . THR 89 89 25640 1 . GLU 90 90 25640 1 . ARG 91 91 25640 1 . GLU 92 92 25640 1 . ASP 93 93 25640 1 . LEU 94 94 25640 1 . ILE 95 95 25640 1 . ALA 96 96 25640 1 . TYR 97 97 25640 1 . LEU 98 98 25640 1 . LYS 99 99 25640 1 . LYS 100 100 25640 1 . ALA 101 101 25640 1 . THR 102 102 25640 1 . ASN 103 103 25640 1 . GLU 104 104 25640 1 . HEC 105 105 25640 1 stop_ save_ save_entity_HOH _Entity.Sf_category entity _Entity.Sf_framecode entity_HOH _Entity.Entry_ID 25640 _Entity.ID 2 _Entity.BMRB_code HOH _Entity.Name WATER _Entity.Type water _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 HOH _Entity.Nonpolymer_comp_label $chem_comp_HOH _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 18.015 _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 WATER BMRB 25640 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID WATER BMRB 25640 2 HOH 'Three letter code' 25640 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 HOH $chem_comp_HOH 25640 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 25640 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9796 organism . 'Equus caballus' 'odd-toed ungulates' . . Eukaryota Metazoa Equus caballus . . . . . . . . . . . . 'Wild type horse heart cytochrome c protein' 25640 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 25640 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 (DE3) . . . . pJRhrsN2 . . . 25640 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HSD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HSD _Chem_comp.Entry_ID 25640 _Chem_comp.ID HSD _Chem_comp.Provenance PDB _Chem_comp.Name (1S,2S,3R,6R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HSD _Chem_comp.PDB_code HSD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-12-22 _Chem_comp.Modified_date 2012-12-22 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HSD _Chem_comp.Number_atoms_all 25 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5-,6+,7+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H13 N O4' _Chem_comp.Formula_weight 175.182 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1=C(C(C(C(C1N)O)O)O)CO SMILES 'OpenEye OEToolkits' 1.7.6 25640 HSD C1=C([C@H]([C@@H]([C@H]([C@@H]1N)O)O)O)CO SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25640 HSD InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5-,6+,7+/m1/s1 InChI InChI 1.03 25640 HSD N[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O SMILES_CANONICAL CACTVS 3.370 25640 HSD N[CH]1C=C(CO)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.370 25640 HSD OC1C(N)C=C(C(O)C1O)CO SMILES ACDLabs 12.01 25640 HSD XPHOBMULWMGEBA-JWXFUTCRSA-N InChIKey InChI 1.03 25640 HSD 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 (1S,2S,3R,6R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol 'SYSTEMATIC NAME' ACDLabs 12.01 25640 HSD (1S,2S,3R,6R)-6-azanyl-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25640 HSD 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 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 3.680 . 1.463 . 1.373 . 0.942 2.754 0.237 1 . 25640 HSD C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . 3.508 . 1.422 . 0.011 . 0.676 1.458 -0.400 2 . 25640 HSD C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 2.069 . 1.232 . 0.151 . -0.773 1.108 -0.229 3 . 25640 HSD C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 1.435 . 0.038 . 0.059 . -1.202 -0.073 0.084 4 . 25640 HSD C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -0.012 . -0.036 . 0.278 . -2.690 -0.274 0.211 5 . 25640 HSD O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -0.690 . -0.328 . -0.940 . -3.362 0.959 -0.058 6 . 25640 HSD C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 2.172 . -1.210 . -0.220 . -0.309 -1.254 0.328 7 . 25640 HSD O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 1.506 . -1.976 . -1.225 . -0.869 -2.409 -0.301 8 . 25640 HSD C6 C6 C6 C6 . C . . S 0 . . . 1 no no . . . . 3.644 . -1.006 . -0.693 . 1.084 -0.989 -0.246 9 . 25640 HSD O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 4.425 . -2.191 . -0.585 . 1.990 -1.998 0.206 10 . 25640 HSD C7 C7 C7 C7 . C . . S 0 . . . 1 no no . . . . 4.317 . 0.104 . 0.148 . 1.557 0.386 0.243 11 . 25640 HSD O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 5.676 . 0.250 . -0.257 . 2.919 0.590 -0.139 12 . 25640 HSD H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 4.649 . 1.595 . 1.583 . 0.381 3.483 -0.177 13 . 25640 HSD H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 3.150 . 2.221 . 1.753 . 0.793 2.705 1.234 14 . 25640 HSD H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 3.900 . 2.205 . -0.654 . 0.908 1.523 -1.463 15 . 25640 HSD H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 1.465 . 2.106 . 0.342 . -1.504 1.890 -0.375 16 . 25640 HSD H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -0.227 . -0.829 . 1.010 . -3.017 -1.029 -0.504 17 . 25640 HSD H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -0.368 . 0.929 . 0.667 . -2.927 -0.604 1.222 18 . 25640 HSD H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -1.625 . -0.372 . -0.780 . -4.325 0.904 0.006 19 . 25640 HSD H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 2.209 . -1.800 . 0.708 . -0.228 -1.431 1.401 20 . 25640 HSD H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 1.994 . -2.774 . -1.391 . -1.750 -2.644 0.022 21 . 25640 HSD H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 3.619 . -0.672 . -1.741 . 1.040 -0.999 -1.335 22 . 25640 HSD H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 5.310 . -2.016 . -0.884 . 1.742 -2.895 -0.054 23 . 25640 HSD H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 4.281 . -0.204 . 1.203 . 1.466 0.439 1.328 24 . 25640 HSD H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 6.089 . 0.932 . 0.260 . 3.277 1.448 0.125 25 . 25640 HSD 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 N1 C1 no N 1 . 25640 HSD 2 . SING C1 C2 no N 2 . 25640 HSD 3 . DOUB C2 C3 no N 3 . 25640 HSD 4 . SING C3 C4 no N 4 . 25640 HSD 5 . SING C4 O1 no N 5 . 25640 HSD 6 . SING C3 C5 no N 6 . 25640 HSD 7 . SING C5 O2 no N 7 . 25640 HSD 8 . SING C5 C6 no N 8 . 25640 HSD 9 . SING C6 O3 no N 9 . 25640 HSD 10 . SING C6 C7 no N 10 . 25640 HSD 11 . SING C1 C7 no N 11 . 25640 HSD 12 . SING C7 O4 no N 12 . 25640 HSD 13 . SING N1 H1 no N 13 . 25640 HSD 14 . SING N1 H2 no N 14 . 25640 HSD 15 . SING C1 H3 no N 15 . 25640 HSD 16 . SING C2 H4 no N 16 . 25640 HSD 17 . SING C4 H5 no N 17 . 25640 HSD 18 . SING C4 H6 no N 18 . 25640 HSD 19 . SING O1 H7 no N 19 . 25640 HSD 20 . SING C5 H8 no N 20 . 25640 HSD 21 . SING O2 H9 no N 21 . 25640 HSD 22 . SING C6 H10 no N 22 . 25640 HSD 23 . SING O3 H11 no N 23 . 25640 HSD 24 . SING C7 H12 no N 24 . 25640 HSD 25 . SING O4 H13 no N 25 . 25640 HSD stop_ save_ save_chem_comp_HEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC _Chem_comp.Entry_ID 25640 _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 25640 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 25640 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 25640 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 25640 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 25640 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 25640 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 25640 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 25640 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 . 25640 HEC CHA CHA CHA CHA . C . . N 0 . . . 1 no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 25640 HEC CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 25640 HEC CHC CHC CHC CHC . C . . N 0 . . . 1 no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 25640 HEC CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 25640 HEC NA NA NA 'N A' . N . . N 0 . . . 1 yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 25640 HEC C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 25640 HEC C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 25640 HEC C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 25640 HEC C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 25640 HEC CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 25640 HEC CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 25640 HEC CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 25640 HEC CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 25640 HEC O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 25640 HEC O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 25640 HEC NB NB NB 'N B' . N . . N 0 . . . 1 yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 25640 HEC C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 25640 HEC C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 25640 HEC C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 25640 HEC C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 25640 HEC CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 25640 HEC CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 25640 HEC CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 25640 HEC NC NC NC 'N C' . N . . N 0 . . . 1 yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 25640 HEC C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 25640 HEC C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 25640 HEC C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 25640 HEC C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 25640 HEC CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 25640 HEC CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 25640 HEC CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 25640 HEC ND ND ND 'N D' . N . . N 0 . . . 1 yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 25640 HEC C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 25640 HEC C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 25640 HEC C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 25640 HEC C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 25640 HEC CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 25640 HEC CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 25640 HEC CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 25640 HEC CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 25640 HEC O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 25640 HEC O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 25640 HEC HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 25640 HEC HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 25640 HEC HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 25640 HEC HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 25640 HEC HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 25640 HEC HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 25640 HEC HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 25640 HEC HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 25640 HEC HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 25640 HEC HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 25640 HEC HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 25640 HEC H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 25640 HEC HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 25640 HEC HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 25640 HEC HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 25640 HEC HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 25640 HEC HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 25640 HEC HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 25640 HEC HBB3 HBB3 HBB3 3HBB . H . . N 0 . . . 0 no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 25640 HEC HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 25640 HEC HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 25640 HEC HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 25640 HEC HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 25640 HEC HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 25640 HEC HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 25640 HEC HBC3 HBC3 HBC3 3HBC . H . . N 0 . . . 0 no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 25640 HEC HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 25640 HEC HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 25640 HEC HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 25640 HEC HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 25640 HEC HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 25640 HEC HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 25640 HEC HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 25640 HEC H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 25640 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 . 25640 HEC 2 . SING FE NB no N 2 . 25640 HEC 3 . SING FE NC no N 3 . 25640 HEC 4 . SING FE ND no N 4 . 25640 HEC 5 . DOUB CHA C1A no N 5 . 25640 HEC 6 . SING CHA C4D no N 6 . 25640 HEC 7 . SING CHA HHA no N 7 . 25640 HEC 8 . DOUB CHB C4A no N 8 . 25640 HEC 9 . SING CHB C1B no N 9 . 25640 HEC 10 . SING CHB HHB no N 10 . 25640 HEC 11 . DOUB CHC C4B no N 11 . 25640 HEC 12 . SING CHC C1C no N 12 . 25640 HEC 13 . SING CHC HHC no N 13 . 25640 HEC 14 . DOUB CHD C4C no N 14 . 25640 HEC 15 . SING CHD C1D no N 15 . 25640 HEC 16 . SING CHD HHD no N 16 . 25640 HEC 17 . SING NA C1A yes N 17 . 25640 HEC 18 . SING NA C4A yes N 18 . 25640 HEC 19 . SING C1A C2A yes N 19 . 25640 HEC 20 . DOUB C2A C3A yes N 20 . 25640 HEC 21 . SING C2A CAA no N 21 . 25640 HEC 22 . SING C3A C4A yes N 22 . 25640 HEC 23 . SING C3A CMA no N 23 . 25640 HEC 24 . SING CMA HMA1 no N 24 . 25640 HEC 25 . SING CMA HMA2 no N 25 . 25640 HEC 26 . SING CMA HMA3 no N 26 . 25640 HEC 27 . SING CAA CBA no N 27 . 25640 HEC 28 . SING CAA HAA1 no N 28 . 25640 HEC 29 . SING CAA HAA2 no N 29 . 25640 HEC 30 . SING CBA CGA no N 30 . 25640 HEC 31 . SING CBA HBA1 no N 31 . 25640 HEC 32 . SING CBA HBA2 no N 32 . 25640 HEC 33 . DOUB CGA O1A no N 33 . 25640 HEC 34 . SING CGA O2A no N 34 . 25640 HEC 35 . SING O2A H2A no N 35 . 25640 HEC 36 . SING NB C1B yes N 36 . 25640 HEC 37 . SING NB C4B yes N 37 . 25640 HEC 38 . DOUB C1B C2B yes N 38 . 25640 HEC 39 . SING C2B C3B yes N 39 . 25640 HEC 40 . SING C2B CMB no N 40 . 25640 HEC 41 . SING C3B C4B yes N 41 . 25640 HEC 42 . DOUB C3B CAB no E 42 . 25640 HEC 43 . SING CMB HMB1 no N 43 . 25640 HEC 44 . SING CMB HMB2 no N 44 . 25640 HEC 45 . SING CMB HMB3 no N 45 . 25640 HEC 46 . SING CAB CBB no N 46 . 25640 HEC 47 . SING CAB HAB no N 47 . 25640 HEC 48 . SING CBB HBB1 no N 48 . 25640 HEC 49 . SING CBB HBB2 no N 49 . 25640 HEC 50 . SING CBB HBB3 no N 50 . 25640 HEC 51 . SING NC C1C yes N 51 . 25640 HEC 52 . SING NC C4C yes N 52 . 25640 HEC 53 . DOUB C1C C2C yes N 53 . 25640 HEC 54 . SING C2C C3C yes N 54 . 25640 HEC 55 . SING C2C CMC no N 55 . 25640 HEC 56 . SING C3C C4C yes N 56 . 25640 HEC 57 . DOUB C3C CAC no E 57 . 25640 HEC 58 . SING CMC HMC1 no N 58 . 25640 HEC 59 . SING CMC HMC2 no N 59 . 25640 HEC 60 . SING CMC HMC3 no N 60 . 25640 HEC 61 . SING CAC CBC no N 61 . 25640 HEC 62 . SING CAC HAC no N 62 . 25640 HEC 63 . SING CBC HBC1 no N 63 . 25640 HEC 64 . SING CBC HBC2 no N 64 . 25640 HEC 65 . SING CBC HBC3 no N 65 . 25640 HEC 66 . SING ND C1D yes N 66 . 25640 HEC 67 . SING ND C4D yes N 67 . 25640 HEC 68 . DOUB C1D C2D yes N 68 . 25640 HEC 69 . SING C2D C3D yes N 69 . 25640 HEC 70 . SING C2D CMD no N 70 . 25640 HEC 71 . DOUB C3D C4D yes N 71 . 25640 HEC 72 . SING C3D CAD no N 72 . 25640 HEC 73 . SING CMD HMD1 no N 73 . 25640 HEC 74 . SING CMD HMD2 no N 74 . 25640 HEC 75 . SING CMD HMD3 no N 75 . 25640 HEC 76 . SING CAD CBD no N 76 . 25640 HEC 77 . SING CAD HAD1 no N 77 . 25640 HEC 78 . SING CAD HAD2 no N 78 . 25640 HEC 79 . SING CBD CGD no N 79 . 25640 HEC 80 . SING CBD HBD1 no N 80 . 25640 HEC 81 . SING CBD HBD2 no N 81 . 25640 HEC 82 . DOUB CGD O1D no N 82 . 25640 HEC 83 . SING CGD O2D no N 83 . 25640 HEC 84 . SING O2D H2D no N 84 . 25640 HEC stop_ save_ save_chem_comp_HOH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HOH _Chem_comp.Entry_ID 25640 _Chem_comp.ID HOH _Chem_comp.Provenance PDB _Chem_comp.Name WATER _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HOH _Chem_comp.PDB_code HOH _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 MTO _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HOH _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/H2O/h1H2 _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 no _Chem_comp.Formula 'H2 O' _Chem_comp.Formula_weight 18.015 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1NHE _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 InChI=1S/H2O/h1H2 InChI InChI 1.03 25640 HOH O SMILES ACDLabs 10.04 25640 HOH O SMILES CACTVS 3.341 25640 HOH O SMILES 'OpenEye OEToolkits' 1.5.0 25640 HOH O SMILES_CANONICAL CACTVS 3.341 25640 HOH O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25640 HOH XLYOFNOQVPJJNP-UHFFFAOYSA-N InChIKey InChI 1.03 25640 HOH 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 oxidane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25640 HOH water 'SYSTEMATIC NAME' ACDLabs 10.04 25640 HOH 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 O O O O . O . . N 0 . . . 1 no no . . . . -23.107 . 18.401 . -21.626 . -0.064 0.000 0.000 1 . 25640 HOH H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -22.157 . 18.401 . -21.626 . 0.512 0.000 -0.776 2 . 25640 HOH H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -23.424 . 18.401 . -20.730 . 0.512 0.000 0.776 3 . 25640 HOH 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 O H1 no N 1 . 25640 HOH 2 . SING O H2 no N 2 . 25640 HOH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25640 _Sample.ID 1 _Sample.Type 'reverse micelle' _Sample.Sub_type . _Sample.Details ; Aqueous cytochrome c was encapsulated in reverse micelles composed of 1-decanoyl-rac-glycerol (10MAG) and lauryldimethylamine-N-oxide (LDAO), with trace amounts of hexanol. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system 'Deuterated pentane' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.15 . . mM . . . . 25640 1 2 H2O 'natural abundance' . . . . . . 1.5 . . M . . . . 25640 1 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 25640 1 4 1-decanoyl-rac-glycerol 'natural abundance' . . . . . . 105 . . mM . . . . 25640 1 5 lauryldimethylamine-N-oxide 'natural abundance' . . . . . . 45 . . mM . . . . 25640 1 6 hexanol 'natural abundance' . . . . . . 8 . . mM . . . . 25640 1 7 pentane '[U-99% 2H]' . . . . . . 8.67 . . M . . . . 25640 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25640 _Sample.ID 2 _Sample.Type 'reverse micelle' _Sample.Sub_type . _Sample.Details ; Aqueous cytochrome c was encapsulated in reverse micelles composed of 1-decanoyl-rac-glycerol (10MAG) and lauryldimethylamine-N-oxide (LDAO), with trace amounts of hexanol. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system 'Deuterated pentane' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-100% 15N]' . . 1 $entity_1 . . 0.15 . . mM . . . . 25640 2 2 H2O 'natural abundance' . . . . . . 1.5 . . M . . . . 25640 2 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 25640 2 4 1-decanoyl-rac-glycerol 'natural abundance' . . . . . . 105 . . mM . . . . 25640 2 5 lauryldimethylamine-N-oxide 'natural abundance' . . . . . . 45 . . mM . . . . 25640 2 6 hexanol 'natural abundance' . . . . . . 8 . . mM . . . . 25640 2 7 pentane '[U-99% 2H]' . . . . . . 8.67 . . M . . . . 25640 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 25640 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 . pH 25640 1 pressure 1 . atm 25640 1 temperature 298 . K 25640 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 25640 _Software.ID 1 _Software.Name Felix _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 25640 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25640 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25640 _Software.ID 2 _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' . . 25640 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25640 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25640 _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 . . 25640 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25640 3 'peak picking' 25640 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25640 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25640 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25640 4 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25640 _Software.ID 5 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25640 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25640 5 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25640 _Software.ID 6 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25640 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25640 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25640 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25640 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 25640 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 25640 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25640 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25640 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25640 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25640 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25640 1 6 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25640 1 7 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25640 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25640 1 9 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25640 1 10 '4D 1H-15N-13C-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25640 1 11 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25640 1 12 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25640 1 13 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25640 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 25640 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25640 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25640 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25640 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 25640 _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 3 '3D HNCA' . . . 25640 1 4 '3D HN(CO)CA' . . . 25640 1 5 '3D HCCH-TOCSY' . . . 25640 1 6 '3D H(CCO)NH' . . . 25640 1 7 '3D C(CO)NH' . . . 25640 1 9 '3D 1H-13C NOESY aliphatic' . . . 25640 1 11 '3D HNCO' . . . 25640 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 3.233 0.01 . 2 . . . A 1 GLY HA2 . 25640 1 2 . 1 1 1 1 GLY HA3 H 1 3.733 0.01 . 2 . . . A 1 GLY HA3 . 25640 1 3 . 1 1 1 1 GLY H H 1 5.865 0.01 . 1 . . . A 1 GLY H1 . 25640 1 4 . 1 1 1 1 GLY C C 13 183.054 0.01 . 1 . . . A 1 GLY C . 25640 1 5 . 1 1 1 1 GLY CA C 13 43.415 0.01 . 1 . . . A 1 GLY CA . 25640 1 6 . 1 1 1 1 GLY N N 15 108.338 0.01 . 1 . . . A 1 GLY N . 25640 1 7 . 1 1 2 2 ASP H H 1 9.43 0.01 . 1 . . . A 2 ASP H . 25640 1 8 . 1 1 2 2 ASP HA H 1 4.746 0.01 . 1 . . . A 2 ASP HA . 25640 1 9 . 1 1 2 2 ASP HB2 H 1 2.351 0.01 . 2 . . . A 2 ASP HB2 . 25640 1 10 . 1 1 2 2 ASP HB3 H 1 2.675 0.01 . 2 . . . A 2 ASP HB3 . 25640 1 11 . 1 1 2 2 ASP C C 13 176.061 0.01 . 1 . . . A 2 ASP C . 25640 1 12 . 1 1 2 2 ASP CA C 13 53.144 0.01 . 1 . . . A 2 ASP CA . 25640 1 13 . 1 1 2 2 ASP CB C 13 42.761 0.01 . 1 . . . A 2 ASP CB . 25640 1 14 . 1 1 2 2 ASP N N 15 125.327 0.01 . 1 . . . A 2 ASP N . 25640 1 15 . 1 1 3 3 VAL H H 1 8.549 0.01 . 1 . . . A 3 VAL H . 25640 1 16 . 1 1 3 3 VAL HA H 1 3.447 0.01 . 1 . . . A 3 VAL HA . 25640 1 17 . 1 1 3 3 VAL HB H 1 2.11 0.01 . 1 . . . A 3 VAL HB . 25640 1 18 . 1 1 3 3 VAL HG11 H 1 0.986 0.01 . 1 . . . A 3 VAL HG11 . 25640 1 19 . 1 1 3 3 VAL HG12 H 1 0.986 0.01 . 1 . . . A 3 VAL HG12 . 25640 1 20 . 1 1 3 3 VAL HG13 H 1 0.986 0.01 . 1 . . . A 3 VAL HG13 . 25640 1 21 . 1 1 3 3 VAL HG21 H 1 0.986 0.01 . 1 . . . A 3 VAL HG21 . 25640 1 22 . 1 1 3 3 VAL HG22 H 1 0.986 0.01 . 1 . . . A 3 VAL HG22 . 25640 1 23 . 1 1 3 3 VAL HG23 H 1 0.986 0.01 . 1 . . . A 3 VAL HG23 . 25640 1 24 . 1 1 3 3 VAL C C 13 177.705 0.01 . 1 . . . A 3 VAL C . 25640 1 25 . 1 1 3 3 VAL CA C 13 66.46 0.01 . 1 . . . A 3 VAL CA . 25640 1 26 . 1 1 3 3 VAL CB C 13 32.669 0.01 . 1 . . . A 3 VAL CB . 25640 1 27 . 1 1 3 3 VAL CG1 C 13 22.422 0.01 . 1 . . . A 3 VAL CG1 . 25640 1 28 . 1 1 3 3 VAL CG2 C 13 22.422 0.01 . 1 . . . A 3 VAL CG2 . 25640 1 29 . 1 1 3 3 VAL N N 15 124.442 0.01 . 1 . . . A 3 VAL N . 25640 1 30 . 1 1 4 4 GLU H H 1 8.068 0.01 . 1 . . . A 4 GLU H . 25640 1 31 . 1 1 4 4 GLU HA H 1 4.008 0.01 . 1 . . . A 4 GLU HA . 25640 1 32 . 1 1 4 4 GLU HB2 H 1 2.072 0.01 . 1 . . . A 4 GLU HB2 . 25640 1 33 . 1 1 4 4 GLU HB3 H 1 2.072 0.01 . 1 . . . A 4 GLU HB3 . 25640 1 34 . 1 1 4 4 GLU HG2 H 1 2.297 0.01 . 2 . . . A 4 GLU HG2 . 25640 1 35 . 1 1 4 4 GLU HG3 H 1 2.268 0.01 . 2 . . . A 4 GLU HG3 . 25640 1 36 . 1 1 4 4 GLU C C 13 180.435 0.01 . 1 . . . A 4 GLU C . 25640 1 37 . 1 1 4 4 GLU CA C 13 59.058 0.01 . 1 . . . A 4 GLU CA . 25640 1 38 . 1 1 4 4 GLU CB C 13 29.7 0.01 . 1 . . . A 4 GLU CB . 25640 1 39 . 1 1 4 4 GLU CG C 13 36.472 0.01 . 1 . . . A 4 GLU CG . 25640 1 40 . 1 1 4 4 GLU N N 15 120.767 0.01 . 1 . . . A 4 GLU N . 25640 1 41 . 1 1 5 5 LYS H H 1 8.022 0.01 . 1 . . . A 5 LYS H . 25640 1 42 . 1 1 5 5 LYS HA H 1 3.856 0.01 . 1 . . . A 5 LYS HA . 25640 1 43 . 1 1 5 5 LYS HB2 H 1 1.607 0.01 . 1 . . . A 5 LYS HB2 . 25640 1 44 . 1 1 5 5 LYS HB3 H 1 1.607 0.01 . 1 . . . A 5 LYS HB3 . 25640 1 45 . 1 1 5 5 LYS HG2 H 1 1.305 0.01 . 1 . . . A 5 LYS HG2 . 25640 1 46 . 1 1 5 5 LYS HG3 H 1 1.305 0.01 . 1 . . . A 5 LYS HG3 . 25640 1 47 . 1 1 5 5 LYS HD2 H 1 1.579 0.01 . 1 . . . A 5 LYS HD2 . 25640 1 48 . 1 1 5 5 LYS HD3 H 1 1.579 0.01 . 1 . . . A 5 LYS HD3 . 25640 1 49 . 1 1 5 5 LYS HE2 H 1 2.857 0.01 . 1 . . . A 5 LYS HE2 . 25640 1 50 . 1 1 5 5 LYS HE3 H 1 2.857 0.01 . 1 . . . A 5 LYS HE3 . 25640 1 51 . 1 1 5 5 LYS C C 13 180.659 0.01 . 1 . . . A 5 LYS C . 25640 1 52 . 1 1 5 5 LYS CA C 13 59.831 0.01 . 1 . . . A 5 LYS CA . 25640 1 53 . 1 1 5 5 LYS CB C 13 33.106 0.01 . 1 . . . A 5 LYS CB . 25640 1 54 . 1 1 5 5 LYS CG C 13 26.338 0.01 . 1 . . . A 5 LYS CG . 25640 1 55 . 1 1 5 5 LYS CD C 13 29.272 0.01 . 1 . . . A 5 LYS CD . 25640 1 56 . 1 1 5 5 LYS CE C 13 42.573 0.01 . 1 . . . A 5 LYS CE . 25640 1 57 . 1 1 5 5 LYS N N 15 121.422 0.01 . 1 . . . A 5 LYS N . 25640 1 58 . 1 1 6 6 GLY H H 1 8.587 0.01 . 1 . . . A 6 GLY H . 25640 1 59 . 1 1 6 6 GLY HA2 H 1 3.198 0.01 . 2 . . . A 6 GLY HA2 . 25640 1 60 . 1 1 6 6 GLY HA3 H 1 3.907 0.01 . 2 . . . A 6 GLY HA3 . 25640 1 61 . 1 1 6 6 GLY C C 13 174.426 0.01 . 1 . . . A 6 GLY C . 25640 1 62 . 1 1 6 6 GLY CA C 13 46.997 0.01 . 1 . . . A 6 GLY CA . 25640 1 63 . 1 1 6 6 GLY N N 15 107.678 0.01 . 1 . . . A 6 GLY N . 25640 1 64 . 1 1 7 7 LYS H H 1 7.978 0.01 . 1 . . . A 7 LYS H . 25640 1 65 . 1 1 7 7 LYS HA H 1 2.232 0.01 . 1 . . . A 7 LYS HA . 25640 1 66 . 1 1 7 7 LYS HB2 H 1 1.695 0.01 . 1 . . . A 7 LYS HB2 . 25640 1 67 . 1 1 7 7 LYS HB3 H 1 1.695 0.01 . 1 . . . A 7 LYS HB3 . 25640 1 68 . 1 1 7 7 LYS HG2 H 1 0.896 0.01 . 1 . . . A 7 LYS HG2 . 25640 1 69 . 1 1 7 7 LYS HG3 H 1 0.896 0.01 . 1 . . . A 7 LYS HG3 . 25640 1 70 . 1 1 7 7 LYS HD2 H 1 1.383 0.01 . 1 . . . A 7 LYS HD2 . 25640 1 71 . 1 1 7 7 LYS HD3 H 1 1.383 0.01 . 1 . . . A 7 LYS HD3 . 25640 1 72 . 1 1 7 7 LYS HE2 H 1 2.938 0.01 . 1 . . . A 7 LYS HE2 . 25640 1 73 . 1 1 7 7 LYS HE3 H 1 2.938 0.01 . 1 . . . A 7 LYS HE3 . 25640 1 74 . 1 1 7 7 LYS C C 13 177.774 0.01 . 1 . . . A 7 LYS C . 25640 1 75 . 1 1 7 7 LYS CA C 13 59.47 0.01 . 1 . . . A 7 LYS CA . 25640 1 76 . 1 1 7 7 LYS CB C 13 32.288 0.01 . 1 . . . A 7 LYS CB . 25640 1 77 . 1 1 7 7 LYS CG C 13 24.755 0.01 . 1 . . . A 7 LYS CG . 25640 1 78 . 1 1 7 7 LYS CD C 13 30.046 0.01 . 1 . . . A 7 LYS CD . 25640 1 79 . 1 1 7 7 LYS CE C 13 42.443 0.01 . 1 . . . A 7 LYS CE . 25640 1 80 . 1 1 7 7 LYS N N 15 124.439 0.01 . 1 . . . A 7 LYS N . 25640 1 81 . 1 1 8 8 LYS H H 1 6.903 0.01 . 1 . . . A 8 LYS H . 25640 1 82 . 1 1 8 8 LYS HA H 1 3.85 0.01 . 1 . . . A 8 LYS HA . 25640 1 83 . 1 1 8 8 LYS HB2 H 1 1.814 0.01 . 1 . . . A 8 LYS HB2 . 25640 1 84 . 1 1 8 8 LYS HB3 H 1 1.814 0.01 . 1 . . . A 8 LYS HB3 . 25640 1 85 . 1 1 8 8 LYS HG2 H 1 1.31 0.01 . 1 . . . A 8 LYS HG2 . 25640 1 86 . 1 1 8 8 LYS HG3 H 1 1.31 0.01 . 1 . . . A 8 LYS HG3 . 25640 1 87 . 1 1 8 8 LYS HD2 H 1 1.59 0.01 . 1 . . . A 8 LYS HD2 . 25640 1 88 . 1 1 8 8 LYS HD3 H 1 1.59 0.01 . 1 . . . A 8 LYS HD3 . 25640 1 89 . 1 1 8 8 LYS HE2 H 1 2.887 0.01 . 1 . . . A 8 LYS HE2 . 25640 1 90 . 1 1 8 8 LYS HE3 H 1 2.887 0.01 . 1 . . . A 8 LYS HE3 . 25640 1 91 . 1 1 8 8 LYS C C 13 179.607 0.01 . 1 . . . A 8 LYS C . 25640 1 92 . 1 1 8 8 LYS CA C 13 59.706 0.01 . 1 . . . A 8 LYS CA . 25640 1 93 . 1 1 8 8 LYS CB C 13 32.498 0.01 . 1 . . . A 8 LYS CB . 25640 1 94 . 1 1 8 8 LYS CG C 13 25.657 0.01 . 1 . . . A 8 LYS CG . 25640 1 95 . 1 1 8 8 LYS CD C 13 29.65 0.01 . 1 . . . A 8 LYS CD . 25640 1 96 . 1 1 8 8 LYS CE C 13 42.26 0.01 . 1 . . . A 8 LYS CE . 25640 1 97 . 1 1 8 8 LYS N N 15 117.447 0.01 . 1 . . . A 8 LYS N . 25640 1 98 . 1 1 9 9 ILE H H 1 7.492 0.01 . 1 . . . A 9 ILE H . 25640 1 99 . 1 1 9 9 ILE HA H 1 3.48 0.01 . 1 . . . A 9 ILE HA . 25640 1 100 . 1 1 9 9 ILE HB H 1 1.593 0.01 . 1 . . . A 9 ILE HB . 25640 1 101 . 1 1 9 9 ILE HG12 H 1 0.88 0.01 . 1 . . . A 9 ILE HG12 . 25640 1 102 . 1 1 9 9 ILE HG21 H 1 0.358 0.01 . 1 . . . A 9 ILE HG21 . 25640 1 103 . 1 1 9 9 ILE HG22 H 1 0.358 0.01 . 1 . . . A 9 ILE HG22 . 25640 1 104 . 1 1 9 9 ILE HG23 H 1 0.358 0.01 . 1 . . . A 9 ILE HG23 . 25640 1 105 . 1 1 9 9 ILE HD11 H 1 0.707 0.01 . 1 . . . A 9 ILE HD11 . 25640 1 106 . 1 1 9 9 ILE HD12 H 1 0.707 0.01 . 1 . . . A 9 ILE HD12 . 25640 1 107 . 1 1 9 9 ILE HD13 H 1 0.707 0.01 . 1 . . . A 9 ILE HD13 . 25640 1 108 . 1 1 9 9 ILE C C 13 177.247 0.01 . 1 . . . A 9 ILE C . 25640 1 109 . 1 1 9 9 ILE CA C 13 64.988 0.01 . 1 . . . A 9 ILE CA . 25640 1 110 . 1 1 9 9 ILE CB C 13 37.682 0.01 . 1 . . . A 9 ILE CB . 25640 1 111 . 1 1 9 9 ILE CG1 C 13 28.384 0.01 . 1 . . . A 9 ILE CG1 . 25640 1 112 . 1 1 9 9 ILE CG2 C 13 18.477 0.01 . 1 . . . A 9 ILE CG2 . 25640 1 113 . 1 1 9 9 ILE CD1 C 13 14.634 0.01 . 1 . . . A 9 ILE CD1 . 25640 1 114 . 1 1 9 9 ILE N N 15 119.415 0.01 . 1 . . . A 9 ILE N . 25640 1 115 . 1 1 10 10 PHE H H 1 8.371 0.01 . 1 . . . A 10 PHE H . 25640 1 116 . 1 1 10 10 PHE HA H 1 3.416 0.01 . 1 . . . A 10 PHE HA . 25640 1 117 . 1 1 10 10 PHE HB2 H 1 3.103 0.01 . 2 . . . A 10 PHE HB2 . 25640 1 118 . 1 1 10 10 PHE HB3 H 1 2.696 0.01 . 2 . . . A 10 PHE HB3 . 25640 1 119 . 1 1 10 10 PHE HD1 H 1 7.486 0.01 . 1 . . . A 10 PHE HD1 . 25640 1 120 . 1 1 10 10 PHE HD2 H 1 7.506 0.01 . 1 . . . A 10 PHE HD2 . 25640 1 121 . 1 1 10 10 PHE HE1 H 1 6.773 0.01 . 1 . . . A 10 PHE HE1 . 25640 1 122 . 1 1 10 10 PHE HE2 H 1 6.868 0.01 . 1 . . . A 10 PHE HE2 . 25640 1 123 . 1 1 10 10 PHE C C 13 178.987 0.01 . 1 . . . A 10 PHE C . 25640 1 124 . 1 1 10 10 PHE CA C 13 63.111 0.01 . 1 . . . A 10 PHE CA . 25640 1 125 . 1 1 10 10 PHE CB C 13 39.903 0.01 . 1 . . . A 10 PHE CB . 25640 1 126 . 1 1 10 10 PHE N N 15 121.305 0.01 . 1 . . . A 10 PHE N . 25640 1 127 . 1 1 11 11 VAL H H 1 8.84 0.01 . 1 . . . A 11 VAL H . 25640 1 128 . 1 1 11 11 VAL HA H 1 3.818 0.01 . 1 . . . A 11 VAL HA . 25640 1 129 . 1 1 11 11 VAL HB H 1 2.206 0.01 . 1 . . . A 11 VAL HB . 25640 1 130 . 1 1 11 11 VAL HG11 H 1 1.073 0.01 . 1 . . . A 11 VAL HG11 . 25640 1 131 . 1 1 11 11 VAL HG12 H 1 1.073 0.01 . 1 . . . A 11 VAL HG12 . 25640 1 132 . 1 1 11 11 VAL HG13 H 1 1.073 0.01 . 1 . . . A 11 VAL HG13 . 25640 1 133 . 1 1 11 11 VAL HG21 H 1 1.262 0.01 . 1 . . . A 11 VAL HG21 . 25640 1 134 . 1 1 11 11 VAL HG22 H 1 1.262 0.01 . 1 . . . A 11 VAL HG22 . 25640 1 135 . 1 1 11 11 VAL HG23 H 1 1.262 0.01 . 1 . . . A 11 VAL HG23 . 25640 1 136 . 1 1 11 11 VAL C C 13 177.919 0.01 . 1 . . . A 11 VAL C . 25640 1 137 . 1 1 11 11 VAL CA C 13 66.838 0.01 . 1 . . . A 11 VAL CA . 25640 1 138 . 1 1 11 11 VAL CB C 13 32.371 0.01 . 1 . . . A 11 VAL CB . 25640 1 139 . 1 1 11 11 VAL CG1 C 13 21.722 0.01 . 1 . . . A 11 VAL CG1 . 25640 1 140 . 1 1 11 11 VAL CG2 C 13 23.281 0.01 . 1 . . . A 11 VAL CG2 . 25640 1 141 . 1 1 11 11 VAL N N 15 121.877 0.01 . 1 . . . A 11 VAL N . 25640 1 142 . 1 1 12 12 GLN H H 1 7.801 0.01 . 1 . . . A 12 GLN H . 25640 1 143 . 1 1 12 12 GLN HA H 1 4.107 0.01 . 1 . . . A 12 GLN HA . 25640 1 144 . 1 1 12 12 GLN HB2 H 1 2.027 0.01 . 1 . . . A 12 GLN HB2 . 25640 1 145 . 1 1 12 12 GLN HB3 H 1 2.027 0.01 . 1 . . . A 12 GLN HB3 . 25640 1 146 . 1 1 12 12 GLN HG2 H 1 2.256 0.01 . 2 . . . A 12 GLN HG2 . 25640 1 147 . 1 1 12 12 GLN HG3 H 1 2.502 0.01 . 2 . . . A 12 GLN HG3 . 25640 1 148 . 1 1 12 12 GLN HE21 H 1 6.796 0.01 . 2 . . . A 12 GLN HE21 . 25640 1 149 . 1 1 12 12 GLN HE22 H 1 7.378 0.01 . 2 . . . A 12 GLN HE22 . 25640 1 150 . 1 1 12 12 GLN C C 13 178.518 0.01 . 1 . . . A 12 GLN C . 25640 1 151 . 1 1 12 12 GLN CA C 13 58.951 0.01 . 1 . . . A 12 GLN CA . 25640 1 152 . 1 1 12 12 GLN CB C 13 29.917 0.01 . 1 . . . A 12 GLN CB . 25640 1 153 . 1 1 12 12 GLN CG C 13 34.474 0.01 . 1 . . . A 12 GLN CG . 25640 1 154 . 1 1 12 12 GLN N N 15 117.713 0.01 . 1 . . . A 12 GLN N . 25640 1 155 . 1 1 12 12 GLN NE2 N 15 111.434 0.01 . 1 . . . A 12 GLN NE2 . 25640 1 156 . 1 1 13 13 LYS H H 1 8.435 0.01 . 1 . . . A 13 LYS H . 25640 1 157 . 1 1 13 13 LYS HA H 1 4.286 0.01 . 1 . . . A 13 LYS HA . 25640 1 158 . 1 1 13 13 LYS HB2 H 1 1.151 0.01 . 1 . . . A 13 LYS HB2 . 25640 1 159 . 1 1 13 13 LYS HB3 H 1 1.151 0.01 . 1 . . . A 13 LYS HB3 . 25640 1 160 . 1 1 13 13 LYS HG2 H 1 0.798 0.01 . 1 . . . A 13 LYS HG2 . 25640 1 161 . 1 1 13 13 LYS HG3 H 1 0.798 0.01 . 1 . . . A 13 LYS HG3 . 25640 1 162 . 1 1 13 13 LYS HD2 H 1 1.081 0.01 . 1 . . . A 13 LYS HD2 . 25640 1 163 . 1 1 13 13 LYS HD3 H 1 1.081 0.01 . 1 . . . A 13 LYS HD3 . 25640 1 164 . 1 1 13 13 LYS HE2 H 1 2.672 0.01 . 1 . . . A 13 LYS HE2 . 25640 1 165 . 1 1 13 13 LYS HE3 H 1 2.672 0.01 . 1 . . . A 13 LYS HE3 . 25640 1 166 . 1 1 13 13 LYS C C 13 176.952 0.01 . 1 . . . A 13 LYS C . 25640 1 167 . 1 1 13 13 LYS CA C 13 56.95 0.01 . 1 . . . A 13 LYS CA . 25640 1 168 . 1 1 13 13 LYS CB C 13 35.089 0.01 . 1 . . . A 13 LYS CB . 25640 1 169 . 1 1 13 13 LYS CG C 13 26.852 0.01 . 1 . . . A 13 LYS CG . 25640 1 170 . 1 1 13 13 LYS CD C 13 26.022 0.01 . 1 . . . A 13 LYS CD . 25640 1 171 . 1 1 13 13 LYS CE C 13 42.543 0.01 . 1 . . . A 13 LYS CE . 25640 1 172 . 1 1 13 13 LYS N N 15 112.84 0.01 . 1 . . . A 13 LYS N . 25640 1 173 . 1 1 14 14 CYS H H 1 8.059 0.01 . 1 . . . A 14 CYS H . 25640 1 174 . 1 1 14 14 CYS HA H 1 4.42 0.01 . 1 . . . A 14 CYS HA . 25640 1 175 . 1 1 14 14 CYS HB2 H 1 2.742 0.01 . 2 . . . A 14 CYS HB2 . 25640 1 176 . 1 1 14 14 CYS HB3 H 1 1.581 0.01 . 2 . . . A 14 CYS HB3 . 25640 1 177 . 1 1 14 14 CYS C C 13 178.611 0.01 . 1 . . . A 14 CYS C . 25640 1 178 . 1 1 14 14 CYS CA C 13 55.043 0.01 . 1 . . . A 14 CYS CA . 25640 1 179 . 1 1 14 14 CYS CB C 13 37.82 0.01 . 1 . . . A 14 CYS CB . 25640 1 180 . 1 1 14 14 CYS N N 15 115.465 0.01 . 1 . . . A 14 CYS N . 25640 1 181 . 1 1 15 15 ALA H H 1 8.081 0.01 . 1 . . . A 15 ALA H . 25640 1 182 . 1 1 15 15 ALA HA H 1 5.926 0.01 . 1 . . . A 15 ALA HA . 25640 1 183 . 1 1 15 15 ALA HB1 H 1 2.156 0.01 . 1 . . . A 15 ALA HB1 . 25640 1 184 . 1 1 15 15 ALA HB2 H 1 2.156 0.01 . 1 . . . A 15 ALA HB2 . 25640 1 185 . 1 1 15 15 ALA HB3 H 1 2.156 0.01 . 1 . . . A 15 ALA HB3 . 25640 1 186 . 1 1 15 15 ALA C C 13 178.892 0.01 . 1 . . . A 15 ALA C . 25640 1 187 . 1 1 15 15 ALA CA C 13 55.549 0.01 . 1 . . . A 15 ALA CA . 25640 1 188 . 1 1 15 15 ALA CB C 13 20.741 0.01 . 1 . . . A 15 ALA CB . 25640 1 189 . 1 1 15 15 ALA N N 15 123.801 0.01 . 1 . . . A 15 ALA N . 25640 1 190 . 1 1 16 16 GLN H H 1 9.882 0.01 . 1 . . . A 16 GLN H . 25640 1 191 . 1 1 16 16 GLN HA H 1 4.677 0.01 . 1 . . . A 16 GLN HA . 25640 1 192 . 1 1 16 16 GLN HB2 H 1 2.637 0.01 . 2 . . . A 16 GLN HB2 . 25640 1 193 . 1 1 16 16 GLN HB3 H 1 2.407 0.01 . 2 . . . A 16 GLN HB3 . 25640 1 194 . 1 1 16 16 GLN HG2 H 1 2.798 0.01 . 2 . . . A 16 GLN HG2 . 25640 1 195 . 1 1 16 16 GLN HG3 H 1 2.966 0.01 . 2 . . . A 16 GLN HG3 . 25640 1 196 . 1 1 16 16 GLN HE21 H 1 7.026 0.01 . 1 . . . A 16 GLN HE21 . 25640 1 197 . 1 1 16 16 GLN HE22 H 1 7.603 0.01 . 1 . . . A 16 GLN HE22 . 25640 1 198 . 1 1 16 16 GLN C C 13 178.004 0.01 . 1 . . . A 16 GLN C . 25640 1 199 . 1 1 16 16 GLN CA C 13 59.499 0.01 . 1 . . . A 16 GLN CA . 25640 1 200 . 1 1 16 16 GLN CB C 13 29.153 0.01 . 1 . . . A 16 GLN CB . 25640 1 201 . 1 1 16 16 GLN CG C 13 34.292 0.01 . 1 . . . A 16 GLN CG . 25640 1 202 . 1 1 16 16 GLN N N 15 117.766 0.01 . 1 . . . A 16 GLN N . 25640 1 203 . 1 1 16 16 GLN NE2 N 15 111.825 0.01 . 1 . . . A 16 GLN NE2 . 25640 1 204 . 1 1 17 17 CYS H H 1 9.567 0.01 . 1 . . . A 17 CYS H . 25640 1 205 . 1 1 17 17 CYS HA H 1 5.968 0.01 . 1 . . . A 17 CYS HA . 25640 1 206 . 1 1 17 17 CYS HB2 H 1 7.068 0.01 . 2 . . . A 17 CYS HB2 . 25640 1 207 . 1 1 17 17 CYS HB3 H 1 2.048 0.01 . 2 . . . A 17 CYS HB3 . 25640 1 208 . 1 1 17 17 CYS C C 13 175.926 0.01 . 1 . . . A 17 CYS C . 25640 1 209 . 1 1 17 17 CYS CA C 13 58.348 0.01 . 1 . . . A 17 CYS CA . 25640 1 210 . 1 1 17 17 CYS CB C 13 36.453 0.01 . 1 . . . A 17 CYS CB . 25640 1 211 . 1 1 17 17 CYS N N 15 114.749 0.01 . 1 . . . A 17 CYS N . 25640 1 212 . 1 1 18 18 HSD H H 1 10.857 0.01 . 1 . . . A 18 HIS H . 25640 1 213 . 1 1 18 18 HSD C C 13 177.337 0.01 . 1 . . . A 18 HIS C . 25640 1 214 . 1 1 18 18 HSD CA C 13 77.285 0.01 . 1 . . . A 18 HIS CA . 25640 1 215 . 1 1 18 18 HSD N N 15 119.043 0.01 . 1 . . . A 18 HIS N . 25640 1 216 . 1 1 19 19 THR H H 1 10.573 0.01 . 1 . . . A 19 THR H . 25640 1 217 . 1 1 19 19 THR HA H 1 6.203 0.01 . 1 . . . A 19 THR HA . 25640 1 218 . 1 1 19 19 THR HB H 1 5.52 0.01 . 1 . . . A 19 THR HB . 25640 1 219 . 1 1 19 19 THR HG21 H 1 2.183 0.01 . 1 . . . A 19 THR HG21 . 25640 1 220 . 1 1 19 19 THR HG22 H 1 2.183 0.01 . 1 . . . A 19 THR HG22 . 25640 1 221 . 1 1 19 19 THR HG23 H 1 2.183 0.01 . 1 . . . A 19 THR HG23 . 25640 1 222 . 1 1 19 19 THR C C 13 176.45 0.01 . 1 . . . A 19 THR C . 25640 1 223 . 1 1 19 19 THR CA C 13 61.172 0.01 . 1 . . . A 19 THR CA . 25640 1 224 . 1 1 19 19 THR CB C 13 73.084 0.01 . 1 . . . A 19 THR CB . 25640 1 225 . 1 1 19 19 THR CG2 C 13 23.138 0.01 . 1 . . . A 19 THR CG2 . 25640 1 226 . 1 1 19 19 THR N N 15 114.199 0.01 . 1 . . . A 19 THR N . 25640 1 227 . 1 1 20 20 VAL H H 1 8.85 0.01 . 1 . . . A 20 VAL H . 25640 1 228 . 1 1 20 20 VAL HA H 1 4.974 0.01 . 1 . . . A 20 VAL HA . 25640 1 229 . 1 1 20 20 VAL HB H 1 2.18 0.01 . 1 . . . A 20 VAL HB . 25640 1 230 . 1 1 20 20 VAL HG11 H 1 0.952 0.01 . 1 . . . A 20 VAL HG11 . 25640 1 231 . 1 1 20 20 VAL HG12 H 1 0.952 0.01 . 1 . . . A 20 VAL HG12 . 25640 1 232 . 1 1 20 20 VAL HG13 H 1 0.952 0.01 . 1 . . . A 20 VAL HG13 . 25640 1 233 . 1 1 20 20 VAL HG21 H 1 1.018 0.01 . 1 . . . A 20 VAL HG21 . 25640 1 234 . 1 1 20 20 VAL HG22 H 1 1.018 0.01 . 1 . . . A 20 VAL HG22 . 25640 1 235 . 1 1 20 20 VAL HG23 H 1 1.018 0.01 . 1 . . . A 20 VAL HG23 . 25640 1 236 . 1 1 20 20 VAL CA C 13 62.595 0.01 . 1 . . . A 20 VAL CA . 25640 1 237 . 1 1 20 20 VAL CB C 13 33.146 0.01 . 1 . . . A 20 VAL CB . 25640 1 238 . 1 1 20 20 VAL CG1 C 13 23.77 0.01 . 1 . . . A 20 VAL CG1 . 25640 1 239 . 1 1 20 20 VAL CG2 C 13 19.281 0.01 . 1 . . . A 20 VAL CG2 . 25640 1 240 . 1 1 20 20 VAL N N 15 112.153 0.01 . 1 . . . A 20 VAL N . 25640 1 241 . 1 1 21 21 GLU H H 1 9.468 0.01 . 1 . . . A 21 GLU H . 25640 1 242 . 1 1 21 21 GLU HA H 1 4.623 0.01 . 1 . . . A 21 GLU HA . 25640 1 243 . 1 1 21 21 GLU HB2 H 1 2.192 0.01 . 1 . . . A 21 GLU HB2 . 25640 1 244 . 1 1 21 21 GLU HB3 H 1 2.192 0.01 . 1 . . . A 21 GLU HB3 . 25640 1 245 . 1 1 21 21 GLU HG2 H 1 2.496 0.01 . 1 . . . A 21 GLU HG2 . 25640 1 246 . 1 1 21 21 GLU HG3 H 1 2.496 0.01 . 1 . . . A 21 GLU HG3 . 25640 1 247 . 1 1 21 21 GLU C C 13 178.385 0.01 . 1 . . . A 21 GLU C . 25640 1 248 . 1 1 21 21 GLU CA C 13 57.443 0.01 . 1 . . . A 21 GLU CA . 25640 1 249 . 1 1 21 21 GLU CB C 13 30.716 0.01 . 1 . . . A 21 GLU CB . 25640 1 250 . 1 1 21 21 GLU CG C 13 36.808 0.01 . 1 . . . A 21 GLU CG . 25640 1 251 . 1 1 22 22 LYS H H 1 9.046 0.01 . 1 . . . A 22 LYS H . 25640 1 252 . 1 1 22 22 LYS HA H 1 3.362 0.01 . 1 . . . A 22 LYS HA . 25640 1 253 . 1 1 22 22 LYS HB2 H 1 1.497 0.01 . 1 . . . A 22 LYS HB2 . 25640 1 254 . 1 1 22 22 LYS HB3 H 1 1.497 0.01 . 1 . . . A 22 LYS HB3 . 25640 1 255 . 1 1 22 22 LYS HG2 H 1 0.723 0.01 . 1 . . . A 22 LYS HG2 . 25640 1 256 . 1 1 22 22 LYS HG3 H 1 0.723 0.01 . 1 . . . A 22 LYS HG3 . 25640 1 257 . 1 1 22 22 LYS HD2 H 1 1.016 0.01 . 1 . . . A 22 LYS HD2 . 25640 1 258 . 1 1 22 22 LYS HD3 H 1 1.016 0.01 . 1 . . . A 22 LYS HD3 . 25640 1 259 . 1 1 22 22 LYS HE2 H 1 2.892 0.01 . 1 . . . A 22 LYS HE2 . 25640 1 260 . 1 1 22 22 LYS HE3 H 1 2.892 0.01 . 1 . . . A 22 LYS HE3 . 25640 1 261 . 1 1 22 22 LYS C C 13 178.455 0.01 . 1 . . . A 22 LYS C . 25640 1 262 . 1 1 22 22 LYS CA C 13 58.772 0.01 . 1 . . . A 22 LYS CA . 25640 1 263 . 1 1 22 22 LYS CB C 13 31.922 0.01 . 1 . . . A 22 LYS CB . 25640 1 264 . 1 1 22 22 LYS CG C 13 27.115 0.01 . 1 . . . A 22 LYS CG . 25640 1 265 . 1 1 22 22 LYS CD C 13 26.405 0.01 . 1 . . . A 22 LYS CD . 25640 1 266 . 1 1 22 22 LYS CE C 13 42.221 0.01 . 1 . . . A 22 LYS CE . 25640 1 267 . 1 1 22 22 LYS N N 15 127.291 0.01 . 1 . . . A 22 LYS N . 25640 1 268 . 1 1 23 23 GLY H H 1 9.382 0.01 . 1 . . . A 23 GLY H . 25640 1 269 . 1 1 23 23 GLY HA2 H 1 3.702 0.01 . 2 . . . A 23 GLY HA2 . 25640 1 270 . 1 1 23 23 GLY HA3 H 1 4.024 0.01 . 2 . . . A 23 GLY HA3 . 25640 1 271 . 1 1 23 23 GLY C C 13 175.3 0.01 . 1 . . . A 23 GLY C . 25640 1 272 . 1 1 23 23 GLY CA C 13 45.495 0.01 . 1 . . . A 23 GLY CA . 25640 1 273 . 1 1 23 23 GLY N N 15 118.212 0.01 . 1 . . . A 23 GLY N . 25640 1 274 . 1 1 24 24 GLY H H 1 8.248 0.01 . 1 . . . A 24 GLY H . 25640 1 275 . 1 1 24 24 GLY HA2 H 1 3.678 0.01 . 2 . . . A 24 GLY HA2 . 25640 1 276 . 1 1 24 24 GLY HA3 H 1 4.193 0.01 . 2 . . . A 24 GLY HA3 . 25640 1 277 . 1 1 24 24 GLY C C 13 173.098 0.01 . 1 . . . A 24 GLY C . 25640 1 278 . 1 1 24 24 GLY CA C 13 45.296 0.01 . 1 . . . A 24 GLY CA . 25640 1 279 . 1 1 24 24 GLY N N 15 108.27 0.01 . 1 . . . A 24 GLY N . 25640 1 280 . 1 1 25 25 LYS H H 1 8.771 0.01 . 1 . . . A 25 LYS H . 25640 1 281 . 1 1 25 25 LYS HA H 1 4.226 0.01 . 1 . . . A 25 LYS HA . 25640 1 282 . 1 1 25 25 LYS HB2 H 1 1.979 0.01 . 1 . . . A 25 LYS HB2 . 25640 1 283 . 1 1 25 25 LYS HB3 H 1 1.979 0.01 . 1 . . . A 25 LYS HB3 . 25640 1 284 . 1 1 25 25 LYS HG2 H 1 1.651 0.01 . 1 . . . A 25 LYS HG2 . 25640 1 285 . 1 1 25 25 LYS HG3 H 1 1.651 0.01 . 1 . . . A 25 LYS HG3 . 25640 1 286 . 1 1 25 25 LYS HD2 H 1 1.831 0.01 . 1 . . . A 25 LYS HD2 . 25640 1 287 . 1 1 25 25 LYS HD3 H 1 1.831 0.01 . 1 . . . A 25 LYS HD3 . 25640 1 288 . 1 1 25 25 LYS HE2 H 1 3.074 0.01 . 1 . . . A 25 LYS HE2 . 25640 1 289 . 1 1 25 25 LYS HE3 H 1 3.074 0.01 . 1 . . . A 25 LYS HE3 . 25640 1 290 . 1 1 25 25 LYS C C 13 179.741 0.01 . 1 . . . A 25 LYS C . 25640 1 291 . 1 1 25 25 LYS CA C 13 56.405 0.01 . 1 . . . A 25 LYS CA . 25640 1 292 . 1 1 25 25 LYS CB C 13 34.069 0.01 . 1 . . . A 25 LYS CB . 25640 1 293 . 1 1 25 25 LYS CG C 13 25.015 0.01 . 1 . . . A 25 LYS CG . 25640 1 294 . 1 1 25 25 LYS CD C 13 29.321 0.01 . 1 . . . A 25 LYS CD . 25640 1 295 . 1 1 25 25 LYS CE C 13 42.527 0.01 . 1 . . . A 25 LYS CE . 25640 1 296 . 1 1 25 25 LYS N N 15 119.305 0.01 . 1 . . . A 25 LYS N . 25640 1 297 . 1 1 26 26 HIS H H 1 8.819 0.01 . 1 . . . A 26 HIS H . 25640 1 298 . 1 1 26 26 HIS HA H 1 5.015 0.01 . 1 . . . A 26 HIS HA . 25640 1 299 . 1 1 26 26 HIS HB2 H 1 2.745 0.01 . 2 . . . A 26 HIS HB2 . 25640 1 300 . 1 1 26 26 HIS HB3 H 1 3.05 0.01 . 2 . . . A 26 HIS HB3 . 25640 1 301 . 1 1 26 26 HIS HD2 H 1 8.951 0.01 . 1 . . . A 26 HIS HD2 . 25640 1 302 . 1 1 26 26 HIS C C 13 176.472 0.01 . 1 . . . A 26 HIS C . 25640 1 303 . 1 1 26 26 HIS CA C 13 56.321 0.01 . 1 . . . A 26 HIS CA . 25640 1 304 . 1 1 26 26 HIS CB C 13 31.291 0.01 . 1 . . . A 26 HIS CB . 25640 1 305 . 1 1 26 26 HIS N N 15 122.542 0.01 . 1 . . . A 26 HIS N . 25640 1 306 . 1 1 27 27 LYS H H 1 8.14 0.01 . 1 . . . A 27 LYS H . 25640 1 307 . 1 1 27 27 LYS HA H 1 4.64 0.01 . 1 . . . A 27 LYS HA . 25640 1 308 . 1 1 27 27 LYS HE2 H 1 3.477 0.01 . 1 . . . A 27 LYS HE2 . 25640 1 309 . 1 1 27 27 LYS HE3 H 1 3.477 0.01 . 1 . . . A 27 LYS HE3 . 25640 1 310 . 1 1 27 27 LYS CA C 13 55.438 0.01 . 1 . . . A 27 LYS CA . 25640 1 311 . 1 1 27 27 LYS N N 15 126.438 0.01 . 1 . . . A 27 LYS N . 25640 1 312 . 1 1 28 28 THR H H 1 7.895 0.01 . 1 . . . A 28 THR H . 25640 1 313 . 1 1 28 28 THR HA H 1 3.037 0.01 . 1 . . . A 28 THR HA . 25640 1 314 . 1 1 28 28 THR HB H 1 3.026 0.01 . 1 . . . A 28 THR HB . 25640 1 315 . 1 1 28 28 THR HG21 H 1 -0.068 0.01 . 1 . . . A 28 THR HG21 . 25640 1 316 . 1 1 28 28 THR HG22 H 1 -0.068 0.01 . 1 . . . A 28 THR HG22 . 25640 1 317 . 1 1 28 28 THR HG23 H 1 -0.068 0.01 . 1 . . . A 28 THR HG23 . 25640 1 318 . 1 1 28 28 THR C C 13 172.334 0.01 . 1 . . . A 28 THR C . 25640 1 319 . 1 1 28 28 THR CA C 13 66.405 0.01 . 1 . . . A 28 THR CA . 25640 1 320 . 1 1 28 28 THR CB C 13 69.165 0.01 . 1 . . . A 28 THR CB . 25640 1 321 . 1 1 28 28 THR CG2 C 13 21.627 0.01 . 1 . . . A 28 THR CG2 . 25640 1 322 . 1 1 29 29 GLY H H 1 6.934 0.01 . 1 . . . A 29 GLY H . 25640 1 323 . 1 1 29 29 GLY HA2 H 1 2.101 0.01 . 1 . . . A 29 GLY HA2 . 25640 1 324 . 1 1 29 29 GLY HA3 H 1 2.101 0.01 . 1 . . . A 29 GLY HA3 . 25640 1 325 . 1 1 29 29 GLY CA C 13 37.77 0.01 . 1 . . . A 29 GLY CA . 25640 1 326 . 1 1 29 29 GLY N N 15 100.174 0.01 . 1 . . . A 29 GLY N . 25640 1 327 . 1 1 30 30 PRO HA H 1 3.711 0.01 . 1 . . . A 30 PRO HA . 25640 1 328 . 1 1 30 30 PRO HB3 H 1 1.329 0.01 . 1 . . . A 30 PRO HB3 . 25640 1 329 . 1 1 30 30 PRO C C 13 178.203 0.01 . 1 . . . A 30 PRO C . 25640 1 330 . 1 1 30 30 PRO CA C 13 60.233 0.01 . 1 . . . A 30 PRO CA . 25640 1 331 . 1 1 30 30 PRO CB C 13 29.826 0.01 . 1 . . . A 30 PRO CB . 25640 1 332 . 1 1 31 31 ASN H H 1 11.549 0.01 . 1 . . . A 31 ASN H . 25640 1 333 . 1 1 31 31 ASN HA H 1 5.911 0.01 . 1 . . . A 31 ASN HA . 25640 1 334 . 1 1 31 31 ASN HB2 H 1 2.855 0.01 . 2 . . . A 31 ASN HB2 . 25640 1 335 . 1 1 31 31 ASN HB3 H 1 2.508 0.01 . 2 . . . A 31 ASN HB3 . 25640 1 336 . 1 1 31 31 ASN C C 13 177.382 0.01 . 1 . . . A 31 ASN C . 25640 1 337 . 1 1 31 31 ASN CA C 13 56.396 0.01 . 1 . . . A 31 ASN CA . 25640 1 338 . 1 1 31 31 ASN CB C 13 41.7 0.01 . 1 . . . A 31 ASN CB . 25640 1 339 . 1 1 31 31 ASN N N 15 127.641 0.01 . 1 . . . A 31 ASN N . 25640 1 340 . 1 1 32 32 LEU H H 1 9.534 0.01 . 1 . . . A 32 LEU H . 25640 1 341 . 1 1 32 32 LEU HA H 1 4.966 0.01 . 1 . . . A 32 LEU HA . 25640 1 342 . 1 1 32 32 LEU HB2 H 1 2.564 0.01 . 1 . . . A 32 LEU HB2 . 25640 1 343 . 1 1 32 32 LEU HB3 H 1 2.564 0.01 . 1 . . . A 32 LEU HB3 . 25640 1 344 . 1 1 32 32 LEU HG H 1 2.335 0.01 . 1 . . . A 32 LEU HG . 25640 1 345 . 1 1 32 32 LEU HD11 H 1 2.069 0.01 . 1 . . . A 32 LEU HD11 . 25640 1 346 . 1 1 32 32 LEU HD12 H 1 2.069 0.01 . 1 . . . A 32 LEU HD12 . 25640 1 347 . 1 1 32 32 LEU HD13 H 1 2.069 0.01 . 1 . . . A 32 LEU HD13 . 25640 1 348 . 1 1 32 32 LEU HD21 H 1 1.574 0.01 . 1 . . . A 32 LEU HD21 . 25640 1 349 . 1 1 32 32 LEU HD22 H 1 1.574 0.01 . 1 . . . A 32 LEU HD22 . 25640 1 350 . 1 1 32 32 LEU HD23 H 1 1.574 0.01 . 1 . . . A 32 LEU HD23 . 25640 1 351 . 1 1 32 32 LEU C C 13 175.707 0.01 . 1 . . . A 32 LEU C . 25640 1 352 . 1 1 32 32 LEU CA C 13 54.644 0.01 . 1 . . . A 32 LEU CA . 25640 1 353 . 1 1 32 32 LEU CB C 13 44.788 0.01 . 1 . . . A 32 LEU CB . 25640 1 354 . 1 1 32 32 LEU CD2 C 13 27.907 0.01 . 1 . . . A 32 LEU CD2 . 25640 1 355 . 1 1 32 32 LEU N N 15 122.593 0.01 . 1 . . . A 32 LEU N . 25640 1 356 . 1 1 33 33 HIS H H 1 8.07 0.01 . 1 . . . A 33 HIS H . 25640 1 357 . 1 1 33 33 HIS HD1 H 1 7.527 0.01 . 1 . . . A 33 HIS HD1 . 25640 1 358 . 1 1 33 33 HIS C C 13 178.262 0.01 . 1 . . . A 33 HIS C . 25640 1 359 . 1 1 33 33 HIS CA C 13 61.802 0.01 . 1 . . . A 33 HIS CA . 25640 1 360 . 1 1 33 33 HIS N N 15 120.713 0.01 . 1 . . . A 33 HIS N . 25640 1 361 . 1 1 34 34 GLY H H 1 8.969 0.01 . 1 . . . A 34 GLY H . 25640 1 362 . 1 1 34 34 GLY HA2 H 1 3.729 0.01 . 2 . . . A 34 GLY HA2 . 25640 1 363 . 1 1 34 34 GLY HA3 H 1 3.96 0.01 . 2 . . . A 34 GLY HA3 . 25640 1 364 . 1 1 34 34 GLY C C 13 174.58 0.01 . 1 . . . A 34 GLY C . 25640 1 365 . 1 1 34 34 GLY CA C 13 46.358 0.01 . 1 . . . A 34 GLY CA . 25640 1 366 . 1 1 34 34 GLY N N 15 115.406 0.01 . 1 . . . A 34 GLY N . 25640 1 367 . 1 1 35 35 LEU H H 1 7.114 0.01 . 1 . . . A 35 LEU H . 25640 1 368 . 1 1 35 35 LEU HA H 1 3.593 0.01 . 1 . . . A 35 LEU HA . 25640 1 369 . 1 1 35 35 LEU HB2 H 1 2.167 0.01 . 1 . . . A 35 LEU HB2 . 25640 1 370 . 1 1 35 35 LEU HB3 H 1 2.167 0.01 . 1 . . . A 35 LEU HB3 . 25640 1 371 . 1 1 35 35 LEU HG H 1 1.433 0.01 . 1 . . . A 35 LEU HG . 25640 1 372 . 1 1 35 35 LEU HD11 H 1 0.433 0.01 . 1 . . . A 35 LEU HD11 . 25640 1 373 . 1 1 35 35 LEU HD12 H 1 0.433 0.01 . 1 . . . A 35 LEU HD12 . 25640 1 374 . 1 1 35 35 LEU HD13 H 1 0.433 0.01 . 1 . . . A 35 LEU HD13 . 25640 1 375 . 1 1 35 35 LEU HD21 H 1 0.106 0.01 . 1 . . . A 35 LEU HD21 . 25640 1 376 . 1 1 35 35 LEU HD22 H 1 0.106 0.01 . 1 . . . A 35 LEU HD22 . 25640 1 377 . 1 1 35 35 LEU HD23 H 1 0.106 0.01 . 1 . . . A 35 LEU HD23 . 25640 1 378 . 1 1 35 35 LEU C C 13 177.238 0.01 . 1 . . . A 35 LEU C . 25640 1 379 . 1 1 35 35 LEU CA C 13 58.403 0.01 . 1 . . . A 35 LEU CA . 25640 1 380 . 1 1 35 35 LEU CB C 13 44.635 0.01 . 1 . . . A 35 LEU CB . 25640 1 381 . 1 1 35 35 LEU CG C 13 19.596 0.01 . 1 . . . A 35 LEU CG . 25640 1 382 . 1 1 35 35 LEU CD1 C 13 25.412 0.01 . 1 . . . A 35 LEU CD1 . 25640 1 383 . 1 1 35 35 LEU CD2 C 13 27.071 0.01 . 1 . . . A 35 LEU CD2 . 25640 1 384 . 1 1 35 35 LEU N N 15 117.613 0.01 . 1 . . . A 35 LEU N . 25640 1 385 . 1 1 36 36 PHE H H 1 8.604 0.01 . 1 . . . A 36 PHE H . 25640 1 386 . 1 1 36 36 PHE HA H 1 3.751 0.01 . 1 . . . A 36 PHE HA . 25640 1 387 . 1 1 36 36 PHE HB2 H 1 3.161 0.01 . 2 . . . A 36 PHE HB2 . 25640 1 388 . 1 1 36 36 PHE HB3 H 1 2.743 0.01 . 2 . . . A 36 PHE HB3 . 25640 1 389 . 1 1 36 36 PHE HD1 H 1 6.848 0.01 . 1 . . . A 36 PHE HD1 . 25640 1 390 . 1 1 36 36 PHE HD2 H 1 6.632 0.01 . 1 . . . A 36 PHE HD2 . 25640 1 391 . 1 1 36 36 PHE HE1 H 1 6.764 0.01 . 1 . . . A 36 PHE HE1 . 25640 1 392 . 1 1 36 36 PHE C C 13 177.954 0.01 . 1 . . . A 36 PHE C . 25640 1 393 . 1 1 36 36 PHE CA C 13 60.461 0.01 . 1 . . . A 36 PHE CA . 25640 1 394 . 1 1 36 36 PHE CB C 13 37.505 0.01 . 1 . . . A 36 PHE CB . 25640 1 395 . 1 1 36 36 PHE CD1 C 13 131.90 0.01 . 1 . . . A 36 PHE CD1 . 25640 1 396 . 1 1 36 36 PHE CD2 C 13 130.50 0.01 . 1 . . . A 36 PHE CD2 . 25640 1 397 . 1 1 36 36 PHE N N 15 112.666 0.01 . 1 . . . A 36 PHE N . 25640 1 398 . 1 1 37 37 GLY H H 1 9.282 0.01 . 1 . . . A 37 GLY H . 25640 1 399 . 1 1 37 37 GLY HA2 H 1 3.436 0.01 . 2 . . . A 37 GLY HA2 . 25640 1 400 . 1 1 37 37 GLY HA3 H 1 4.359 0.01 . 2 . . . A 37 GLY HA3 . 25640 1 401 . 1 1 37 37 GLY C C 13 173.567 0.01 . 1 . . . A 37 GLY C . 25640 1 402 . 1 1 37 37 GLY CA C 13 45.263 0.01 . 1 . . . A 37 GLY CA . 25640 1 403 . 1 1 37 37 GLY N N 15 111.885 0.01 . 1 . . . A 37 GLY N . 25640 1 404 . 1 1 38 38 ARG H H 1 8.166 0.01 . 1 . . . A 38 ARG H . 25640 1 405 . 1 1 38 38 ARG HA H 1 4.618 0.01 . 1 . . . A 38 ARG HA . 25640 1 406 . 1 1 38 38 ARG HB2 H 1 2.079 0.01 . 1 . . . A 38 ARG HB2 . 25640 1 407 . 1 1 38 38 ARG HB3 H 1 2.079 0.01 . 1 . . . A 38 ARG HB3 . 25640 1 408 . 1 1 38 38 ARG HG2 H 1 1.918 0.01 . 1 . . . A 38 ARG HG2 . 25640 1 409 . 1 1 38 38 ARG HG3 H 1 1.918 0.01 . 1 . . . A 38 ARG HG3 . 25640 1 410 . 1 1 38 38 ARG HD2 H 1 3.161 0.01 . 1 . . . A 38 ARG HD2 . 25640 1 411 . 1 1 38 38 ARG HD3 H 1 3.161 0.01 . 1 . . . A 38 ARG HD3 . 25640 1 412 . 1 1 38 38 ARG C C 13 175.127 0.01 . 1 . . . A 38 ARG C . 25640 1 413 . 1 1 38 38 ARG CA C 13 55.524 0.01 . 1 . . . A 38 ARG CA . 25640 1 414 . 1 1 38 38 ARG CB C 13 33.658 0.01 . 1 . . . A 38 ARG CB . 25640 1 415 . 1 1 38 38 ARG CG C 13 27.218 0.01 . 1 . . . A 38 ARG CG . 25640 1 416 . 1 1 38 38 ARG CD C 13 45.331 0.01 . 1 . . . A 38 ARG CD . 25640 1 417 . 1 1 38 38 ARG N N 15 124.259 0.01 . 1 . . . A 38 ARG N . 25640 1 418 . 1 1 39 39 LYS H H 1 8.066 0.01 . 1 . . . A 39 LYS H . 25640 1 419 . 1 1 39 39 LYS HA H 1 4.875 0.01 . 1 . . . A 39 LYS HA . 25640 1 420 . 1 1 39 39 LYS HB2 H 1 1.562 0.01 . 1 . . . A 39 LYS HB2 . 25640 1 421 . 1 1 39 39 LYS HB3 H 1 1.562 0.01 . 1 . . . A 39 LYS HB3 . 25640 1 422 . 1 1 39 39 LYS HG2 H 1 1.355 0.01 . 1 . . . A 39 LYS HG2 . 25640 1 423 . 1 1 39 39 LYS HG3 H 1 1.355 0.01 . 1 . . . A 39 LYS HG3 . 25640 1 424 . 1 1 39 39 LYS HD2 H 1 1.401 0.01 . 1 . . . A 39 LYS HD2 . 25640 1 425 . 1 1 39 39 LYS HD3 H 1 1.401 0.01 . 1 . . . A 39 LYS HD3 . 25640 1 426 . 1 1 39 39 LYS HE2 H 1 2.827 0.01 . 1 . . . A 39 LYS HE2 . 25640 1 427 . 1 1 39 39 LYS HE3 H 1 2.827 0.01 . 1 . . . A 39 LYS HE3 . 25640 1 428 . 1 1 39 39 LYS C C 13 177.594 0.01 . 1 . . . A 39 LYS C . 25640 1 429 . 1 1 39 39 LYS CA C 13 55.876 0.01 . 1 . . . A 39 LYS CA . 25640 1 430 . 1 1 39 39 LYS CB C 13 33.873 0.01 . 1 . . . A 39 LYS CB . 25640 1 431 . 1 1 39 39 LYS CG C 13 25.967 0.01 . 1 . . . A 39 LYS CG . 25640 1 432 . 1 1 39 39 LYS CD C 13 29.372 0.01 . 1 . . . A 39 LYS CD . 25640 1 433 . 1 1 39 39 LYS CE C 13 42.252 0.01 . 1 . . . A 39 LYS CE . 25640 1 434 . 1 1 39 39 LYS N N 15 121.624 0.01 . 1 . . . A 39 LYS N . 25640 1 435 . 1 1 40 40 THR H H 1 7.543 0.01 . 1 . . . A 40 THR H . 25640 1 436 . 1 1 40 40 THR HA H 1 4.139 0.01 . 1 . . . A 40 THR HA . 25640 1 437 . 1 1 40 40 THR HB H 1 4.446 0.01 . 1 . . . A 40 THR HB . 25640 1 438 . 1 1 40 40 THR HG21 H 1 0.809 0.01 . 1 . . . A 40 THR HG21 . 25640 1 439 . 1 1 40 40 THR HG22 H 1 0.809 0.01 . 1 . . . A 40 THR HG22 . 25640 1 440 . 1 1 40 40 THR HG23 H 1 0.809 0.01 . 1 . . . A 40 THR HG23 . 25640 1 441 . 1 1 40 40 THR C C 13 176.908 0.01 . 1 . . . A 40 THR C . 25640 1 442 . 1 1 40 40 THR CA C 13 61.858 0.01 . 1 . . . A 40 THR CA . 25640 1 443 . 1 1 40 40 THR CB C 13 69.194 0.01 . 1 . . . A 40 THR CB . 25640 1 444 . 1 1 40 40 THR CG2 C 13 23.32 0.01 . 1 . . . A 40 THR CG2 . 25640 1 445 . 1 1 40 40 THR N N 15 109.499 0.01 . 1 . . . A 40 THR N . 25640 1 446 . 1 1 41 41 GLY H H 1 9.139 0.01 . 1 . . . A 41 GLY H . 25640 1 447 . 1 1 41 41 GLY HA2 H 1 1.202 0.01 . 2 . . . A 41 GLY HA2 . 25640 1 448 . 1 1 41 41 GLY HA3 H 1 3.045 0.01 . 2 . . . A 41 GLY HA3 . 25640 1 449 . 1 1 41 41 GLY C C 13 174.93 0.01 . 1 . . . A 41 GLY C . 25640 1 450 . 1 1 41 41 GLY CA C 13 46.206 0.01 . 1 . . . A 41 GLY CA . 25640 1 451 . 1 1 41 41 GLY N N 15 109.984 0.01 . 1 . . . A 41 GLY N . 25640 1 452 . 1 1 42 42 GLN H H 1 7.683 0.01 . 1 . . . A 42 GLN H . 25640 1 453 . 1 1 42 42 GLN HA H 1 4.401 0.01 . 1 . . . A 42 GLN HA . 25640 1 454 . 1 1 42 42 GLN HB2 H 1 2.088 0.01 . 1 . . . A 42 GLN HB2 . 25640 1 455 . 1 1 42 42 GLN HB3 H 1 2.088 0.01 . 1 . . . A 42 GLN HB3 . 25640 1 456 . 1 1 42 42 GLN HG2 H 1 2.078 0.01 . 1 . . . A 42 GLN HG2 . 25640 1 457 . 1 1 42 42 GLN HG3 H 1 2.078 0.01 . 1 . . . A 42 GLN HG3 . 25640 1 458 . 1 1 42 42 GLN HE21 H 1 6.826 0.01 . 2 . . . A 42 GLN HE21 . 25640 1 459 . 1 1 42 42 GLN HE22 H 1 7.412 0.01 . 2 . . . A 42 GLN HE22 . 25640 1 460 . 1 1 42 42 GLN C C 13 175.969 0.01 . 1 . . . A 42 GLN C . 25640 1 461 . 1 1 42 42 GLN CA C 13 54.94 0.01 . 1 . . . A 42 GLN CA . 25640 1 462 . 1 1 42 42 GLN CB C 13 30.233 0.01 . 1 . . . A 42 GLN CB . 25640 1 463 . 1 1 42 42 GLN CG C 13 34.064 0.01 . 1 . . . A 42 GLN CG . 25640 1 464 . 1 1 42 42 GLN N N 15 113.478 0.01 . 1 . . . A 42 GLN N . 25640 1 465 . 1 1 42 42 GLN NE2 N 15 113.962 0.01 . 1 . . . A 42 GLN NE2 . 25640 1 466 . 1 1 43 43 ALA H H 1 8.037 0.01 . 1 . . . A 43 ALA H . 25640 1 467 . 1 1 43 43 ALA HA H 1 4.756 0.01 . 1 . . . A 43 ALA HA . 25640 1 468 . 1 1 43 43 ALA HB1 H 1 1.416 0.01 . 1 . . . A 43 ALA HB1 . 25640 1 469 . 1 1 43 43 ALA HB2 H 1 1.416 0.01 . 1 . . . A 43 ALA HB2 . 25640 1 470 . 1 1 43 43 ALA HB3 H 1 1.416 0.01 . 1 . . . A 43 ALA HB3 . 25640 1 471 . 1 1 43 43 ALA CA C 13 51.91 0.01 . 1 . . . A 43 ALA CA . 25640 1 472 . 1 1 43 43 ALA CB C 13 19.032 0.01 . 1 . . . A 43 ALA CB . 25640 1 473 . 1 1 43 43 ALA N N 15 125.988 0.01 . 1 . . . A 43 ALA N . 25640 1 474 . 1 1 44 44 PRO HG2 H 1 2.059 0.01 . 1 . . . A 44 PRO HG2 . 25640 1 475 . 1 1 44 44 PRO HG3 H 1 2.059 0.01 . 1 . . . A 44 PRO HG3 . 25640 1 476 . 1 1 44 44 PRO HD2 H 1 3.832 0.01 . 1 . . . A 44 PRO HD2 . 25640 1 477 . 1 1 44 44 PRO HD3 H 1 3.832 0.01 . 1 . . . A 44 PRO HD3 . 25640 1 478 . 1 1 45 45 GLY H H 1 8.898 0.01 . 1 . . . A 45 GLY H . 25640 1 479 . 1 1 45 45 GLY HA2 H 1 3.669 0.01 . 2 . . . A 45 GLY HA2 . 25640 1 480 . 1 1 45 45 GLY HA3 H 1 4.245 0.01 . 2 . . . A 45 GLY HA3 . 25640 1 481 . 1 1 45 45 GLY C C 13 172.874 0.01 . 1 . . . A 45 GLY C . 25640 1 482 . 1 1 45 45 GLY CA C 13 46.173 0.01 . 1 . . . A 45 GLY CA . 25640 1 483 . 1 1 46 46 PHE H H 1 6.831 0.01 . 1 . . . A 46 PHE H . 25640 1 484 . 1 1 46 46 PHE HA H 1 3.64 0.01 . 1 . . . A 46 PHE HA . 25640 1 485 . 1 1 46 46 PHE HB2 H 1 1.677 0.01 . 2 . . . A 46 PHE HB2 . 25640 1 486 . 1 1 46 46 PHE HB3 H 1 0.616 0.01 . 2 . . . A 46 PHE HB3 . 25640 1 487 . 1 1 46 46 PHE HD1 H 1 7.235 0.01 . 1 . . . A 46 PHE HD1 . 25640 1 488 . 1 1 46 46 PHE HD2 H 1 7.235 0.01 . 1 . . . A 46 PHE HD2 . 25640 1 489 . 1 1 46 46 PHE C C 13 173.43 0.01 . 1 . . . A 46 PHE C . 25640 1 490 . 1 1 46 46 PHE CA C 13 56.857 0.01 . 1 . . . A 46 PHE CA . 25640 1 491 . 1 1 46 46 PHE CB C 13 40.298 0.01 . 1 . . . A 46 PHE CB . 25640 1 492 . 1 1 46 46 PHE N N 15 120.026 0.01 . 1 . . . A 46 PHE N . 25640 1 493 . 1 1 47 47 THR H H 1 6.703 0.01 . 1 . . . A 47 THR H . 25640 1 494 . 1 1 47 47 THR HA H 1 3.745 0.01 . 1 . . . A 47 THR HA . 25640 1 495 . 1 1 47 47 THR HB H 1 3.144 0.01 . 1 . . . A 47 THR HB . 25640 1 496 . 1 1 47 47 THR HG21 H 1 0.678 0.01 . 1 . . . A 47 THR HG21 . 25640 1 497 . 1 1 47 47 THR HG22 H 1 0.678 0.01 . 1 . . . A 47 THR HG22 . 25640 1 498 . 1 1 47 47 THR HG23 H 1 0.678 0.01 . 1 . . . A 47 THR HG23 . 25640 1 499 . 1 1 47 47 THR C C 13 171.71 0.01 . 1 . . . A 47 THR C . 25640 1 500 . 1 1 47 47 THR CA C 13 61.398 0.01 . 1 . . . A 47 THR CA . 25640 1 501 . 1 1 47 47 THR CB C 13 67.744 0.01 . 1 . . . A 47 THR CB . 25640 1 502 . 1 1 47 47 THR CG2 C 13 21.687 0.01 . 1 . . . A 47 THR CG2 . 25640 1 503 . 1 1 47 47 THR N N 15 124.028 0.01 . 1 . . . A 47 THR N . 25640 1 504 . 1 1 48 48 TYR H H 1 7.958 0.01 . 1 . . . A 48 TYR H . 25640 1 505 . 1 1 48 48 TYR HA H 1 4.079 0.01 . 1 . . . A 48 TYR HA . 25640 1 506 . 1 1 48 48 TYR HB2 H 1 3.107 0.01 . 2 . . . A 48 TYR HB2 . 25640 1 507 . 1 1 48 48 TYR HB3 H 1 2.343 0.01 . 2 . . . A 48 TYR HB3 . 25640 1 508 . 1 1 48 48 TYR HD2 H 1 6.575 0.01 . 1 . . . A 48 TYR HD2 . 25640 1 509 . 1 1 48 48 TYR C C 13 178.877 0.01 . 1 . . . A 48 TYR C . 25640 1 510 . 1 1 48 48 TYR CA C 13 57.975 0.01 . 1 . . . A 48 TYR CA . 25640 1 511 . 1 1 48 48 TYR CB C 13 41.924 0.01 . 1 . . . A 48 TYR CB . 25640 1 512 . 1 1 48 48 TYR N N 15 127.004 0.01 . 1 . . . A 48 TYR N . 25640 1 513 . 1 1 49 49 THR H H 1 9.604 0.01 . 1 . . . A 49 THR H . 25640 1 514 . 1 1 49 49 THR HA H 1 4.134 0.01 . 1 . . . A 49 THR HA . 25640 1 515 . 1 1 49 49 THR HB H 1 4.648 0.01 . 1 . . . A 49 THR HB . 25640 1 516 . 1 1 49 49 THR HG21 H 1 1.503 0.01 . 1 . . . A 49 THR HG21 . 25640 1 517 . 1 1 49 49 THR HG22 H 1 1.503 0.01 . 1 . . . A 49 THR HG22 . 25640 1 518 . 1 1 49 49 THR HG23 H 1 1.503 0.01 . 1 . . . A 49 THR HG23 . 25640 1 519 . 1 1 49 49 THR C C 13 176.431 0.01 . 1 . . . A 49 THR C . 25640 1 520 . 1 1 49 49 THR CA C 13 62.52 0.01 . 1 . . . A 49 THR CA . 25640 1 521 . 1 1 49 49 THR CB C 13 71.711 0.01 . 1 . . . A 49 THR CB . 25640 1 522 . 1 1 49 49 THR CG2 C 13 22.829 0.01 . 1 . . . A 49 THR CG2 . 25640 1 523 . 1 1 49 49 THR N N 15 112.939 0.01 . 1 . . . A 49 THR N . 25640 1 524 . 1 1 50 50 ASP H H 1 8.83 0.01 . 1 . . . A 50 ASP H . 25640 1 525 . 1 1 50 50 ASP HA H 1 4.22 0.01 . 1 . . . A 50 ASP HA . 25640 1 526 . 1 1 50 50 ASP HB2 H 1 2.585 0.01 . 1 . . . A 50 ASP HB2 . 25640 1 527 . 1 1 50 50 ASP HB3 H 1 2.585 0.01 . 1 . . . A 50 ASP HB3 . 25640 1 528 . 1 1 50 50 ASP C C 13 178.458 0.01 . 1 . . . A 50 ASP C . 25640 1 529 . 1 1 50 50 ASP CA C 13 57.728 0.01 . 1 . . . A 50 ASP CA . 25640 1 530 . 1 1 50 50 ASP CB C 13 39.986 0.01 . 1 . . . A 50 ASP CB . 25640 1 531 . 1 1 50 50 ASP N N 15 123.168 0.01 . 1 . . . A 50 ASP N . 25640 1 532 . 1 1 51 51 ALA H H 1 8.043 0.01 . 1 . . . A 51 ALA H . 25640 1 533 . 1 1 51 51 ALA HA H 1 4.155 0.01 . 1 . . . A 51 ALA HA . 25640 1 534 . 1 1 51 51 ALA HB1 H 1 1.606 0.01 . 1 . . . A 51 ALA HB1 . 25640 1 535 . 1 1 51 51 ALA HB2 H 1 1.606 0.01 . 1 . . . A 51 ALA HB2 . 25640 1 536 . 1 1 51 51 ALA HB3 H 1 1.606 0.01 . 1 . . . A 51 ALA HB3 . 25640 1 537 . 1 1 51 51 ALA C C 13 180.119 0.01 . 1 . . . A 51 ALA C . 25640 1 538 . 1 1 51 51 ALA CA C 13 55.626 0.01 . 1 . . . A 51 ALA CA . 25640 1 539 . 1 1 51 51 ALA CB C 13 19.406 0.01 . 1 . . . A 51 ALA CB . 25640 1 540 . 1 1 51 51 ALA N N 15 120.162 0.01 . 1 . . . A 51 ALA N . 25640 1 541 . 1 1 52 52 ASN H H 1 8.548 0.01 . 1 . . . A 52 ASN H . 25640 1 542 . 1 1 52 52 ASN HA H 1 4.661 0.01 . 1 . . . A 52 ASN HA . 25640 1 543 . 1 1 52 52 ASN HB2 H 1 3.135 0.01 . 1 . . . A 52 ASN HB2 . 25640 1 544 . 1 1 52 52 ASN HB3 H 1 3.135 0.01 . 1 . . . A 52 ASN HB3 . 25640 1 545 . 1 1 52 52 ASN HD21 H 1 6.911 0.01 . 1 . . . A 52 ASN HD21 . 25640 1 546 . 1 1 52 52 ASN HD22 H 1 7.586 0.01 . 1 . . . A 52 ASN HD22 . 25640 1 547 . 1 1 52 52 ASN C C 13 179.386 0.01 . 1 . . . A 52 ASN C . 25640 1 548 . 1 1 52 52 ASN CA C 13 55.377 0.01 . 1 . . . A 52 ASN CA . 25640 1 549 . 1 1 52 52 ASN CB C 13 40.692 0.01 . 1 . . . A 52 ASN CB . 25640 1 550 . 1 1 52 52 ASN N N 15 117.588 0.01 . 1 . . . A 52 ASN N . 25640 1 551 . 1 1 53 53 LYS H H 1 8.617 0.01 . 1 . . . A 53 LYS H . 25640 1 552 . 1 1 53 53 LYS HA H 1 3.723 0.01 . 1 . . . A 53 LYS HA . 25640 1 553 . 1 1 53 53 LYS HB2 H 1 1.836 0.01 . 1 . . . A 53 LYS HB2 . 25640 1 554 . 1 1 53 53 LYS HB3 H 1 1.836 0.01 . 1 . . . A 53 LYS HB3 . 25640 1 555 . 1 1 53 53 LYS HG2 H 1 1.386 0.01 . 1 . . . A 53 LYS HG2 . 25640 1 556 . 1 1 53 53 LYS HG3 H 1 1.386 0.01 . 1 . . . A 53 LYS HG3 . 25640 1 557 . 1 1 53 53 LYS HD2 H 1 1.725 0.01 . 1 . . . A 53 LYS HD2 . 25640 1 558 . 1 1 53 53 LYS HD3 H 1 1.725 0.01 . 1 . . . A 53 LYS HD3 . 25640 1 559 . 1 1 53 53 LYS HE2 H 1 2.803 0.01 . 1 . . . A 53 LYS HE2 . 25640 1 560 . 1 1 53 53 LYS HE3 H 1 2.803 0.01 . 1 . . . A 53 LYS HE3 . 25640 1 561 . 1 1 53 53 LYS C C 13 177.884 0.01 . 1 . . . A 53 LYS C . 25640 1 562 . 1 1 53 53 LYS CA C 13 59.869 0.01 . 1 . . . A 53 LYS CA . 25640 1 563 . 1 1 53 53 LYS CB C 13 32.737 0.01 . 1 . . . A 53 LYS CB . 25640 1 564 . 1 1 53 53 LYS CG C 13 24.837 0.01 . 1 . . . A 53 LYS CG . 25640 1 565 . 1 1 53 53 LYS CD C 13 29.264 0.01 . 1 . . . A 53 LYS CD . 25640 1 566 . 1 1 53 53 LYS CE C 13 42.481 0.01 . 1 . . . A 53 LYS CE . 25640 1 567 . 1 1 53 53 LYS N N 15 121.697 0.01 . 1 . . . A 53 LYS N . 25640 1 568 . 1 1 54 54 ASN H H 1 8.155 0.01 . 1 . . . A 54 ASN H . 25640 1 569 . 1 1 54 54 ASN HA H 1 4.715 0.01 . 1 . . . A 54 ASN HA . 25640 1 570 . 1 1 54 54 ASN HB2 H 1 2.917 0.01 . 2 . . . A 54 ASN HB2 . 25640 1 571 . 1 1 54 54 ASN HB3 H 1 2.714 0.01 . 2 . . . A 54 ASN HB3 . 25640 1 572 . 1 1 54 54 ASN HD21 H 1 7.44 0.01 . 2 . . . A 54 ASN HD21 . 25640 1 573 . 1 1 54 54 ASN HD22 H 1 7.003 0.01 . 2 . . . A 54 ASN HD22 . 25640 1 574 . 1 1 54 54 ASN C C 13 176.487 0.01 . 1 . . . A 54 ASN C . 25640 1 575 . 1 1 54 54 ASN CA C 13 53.587 0.01 . 1 . . . A 54 ASN CA . 25640 1 576 . 1 1 54 54 ASN CB C 13 39.383 0.01 . 1 . . . A 54 ASN CB . 25640 1 577 . 1 1 54 54 ASN N N 15 113.128 0.01 . 1 . . . A 54 ASN N . 25640 1 578 . 1 1 54 54 ASN ND2 N 15 112.724 0.01 . 1 . . . A 54 ASN ND2 . 25640 1 579 . 1 1 55 55 LYS H H 1 6.992 0.01 . 1 . . . A 55 LYS H . 25640 1 580 . 1 1 55 55 LYS HA H 1 4.247 0.01 . 1 . . . A 55 LYS HA . 25640 1 581 . 1 1 55 55 LYS HB2 H 1 2.172 0.01 . 1 . . . A 55 LYS HB2 . 25640 1 582 . 1 1 55 55 LYS HB3 H 1 2.172 0.01 . 1 . . . A 55 LYS HB3 . 25640 1 583 . 1 1 55 55 LYS HG2 H 1 1.332 0.01 . 1 . . . A 55 LYS HG2 . 25640 1 584 . 1 1 55 55 LYS HG3 H 1 1.332 0.01 . 1 . . . A 55 LYS HG3 . 25640 1 585 . 1 1 55 55 LYS HE2 H 1 3.011 0.01 . 1 . . . A 55 LYS HE2 . 25640 1 586 . 1 1 55 55 LYS HE3 H 1 3.011 0.01 . 1 . . . A 55 LYS HE3 . 25640 1 587 . 1 1 55 55 LYS C C 13 178.095 0.01 . 1 . . . A 55 LYS C . 25640 1 588 . 1 1 55 55 LYS CA C 13 58.631 0.01 . 1 . . . A 55 LYS CA . 25640 1 589 . 1 1 55 55 LYS CB C 13 30.548 0.01 . 1 . . . A 55 LYS CB . 25640 1 590 . 1 1 55 55 LYS CG C 13 24.509 0.01 . 1 . . . A 55 LYS CG . 25640 1 591 . 1 1 55 55 LYS CD C 13 31.047 0.01 . 1 . . . A 55 LYS CD . 25640 1 592 . 1 1 55 55 LYS CE C 13 42.209 0.01 . 1 . . . A 55 LYS CE . 25640 1 593 . 1 1 55 55 LYS N N 15 121.902 0.01 . 1 . . . A 55 LYS N . 25640 1 594 . 1 1 56 56 GLY H H 1 7.814 0.01 . 1 . . . A 56 GLY H . 25640 1 595 . 1 1 56 56 GLY HA2 H 1 3.701 0.01 . 1 . . . A 56 GLY HA2 . 25640 1 596 . 1 1 56 56 GLY HA3 H 1 3.796 0.01 . 1 . . . A 56 GLY HA3 . 25640 1 597 . 1 1 56 56 GLY C C 13 174.871 0.01 . 1 . . . A 56 GLY C . 25640 1 598 . 1 1 56 56 GLY CA C 13 47.054 0.01 . 1 . . . A 56 GLY CA . 25640 1 599 . 1 1 56 56 GLY N N 15 103.464 0.01 . 1 . . . A 56 GLY N . 25640 1 600 . 1 1 57 57 ILE H H 1 6.52 0.01 . 1 . . . A 57 ILE H . 25640 1 601 . 1 1 57 57 ILE HA H 1 4.463 0.01 . 1 . . . A 57 ILE HA . 25640 1 602 . 1 1 57 57 ILE HB H 1 1.866 0.01 . 1 . . . A 57 ILE HB . 25640 1 603 . 1 1 57 57 ILE HG12 H 1 1.147 0.01 . 1 . . . A 57 ILE HG12 . 25640 1 604 . 1 1 57 57 ILE HG21 H 1 0.788 0.01 . 1 . . . A 57 ILE HG21 . 25640 1 605 . 1 1 57 57 ILE HG22 H 1 0.788 0.01 . 1 . . . A 57 ILE HG22 . 25640 1 606 . 1 1 57 57 ILE HG23 H 1 0.788 0.01 . 1 . . . A 57 ILE HG23 . 25640 1 607 . 1 1 57 57 ILE HD11 H 1 -0.387 0.01 . 1 . . . A 57 ILE HD11 . 25640 1 608 . 1 1 57 57 ILE HD12 H 1 -0.387 0.01 . 1 . . . A 57 ILE HD12 . 25640 1 609 . 1 1 57 57 ILE HD13 H 1 -0.387 0.01 . 1 . . . A 57 ILE HD13 . 25640 1 610 . 1 1 57 57 ILE C C 13 174.39 0.01 . 1 . . . A 57 ILE C . 25640 1 611 . 1 1 57 57 ILE CA C 13 58.054 0.01 . 1 . . . A 57 ILE CA . 25640 1 612 . 1 1 57 57 ILE CB C 13 41.305 0.01 . 1 . . . A 57 ILE CB . 25640 1 613 . 1 1 57 57 ILE CG1 C 13 26.675 0.01 . 1 . . . A 57 ILE CG1 . 25640 1 614 . 1 1 57 57 ILE CG2 C 13 22.561 0.01 . 1 . . . A 57 ILE CG2 . 25640 1 615 . 1 1 57 57 ILE CD1 C 13 14.536 0.01 . 1 . . . A 57 ILE CD1 . 25640 1 616 . 1 1 57 57 ILE N N 15 111.554 0.01 . 1 . . . A 57 ILE N . 25640 1 617 . 1 1 58 58 THR H H 1 8.234 0.01 . 1 . . . A 58 THR H . 25640 1 618 . 1 1 58 58 THR HA H 1 4.123 0.01 . 1 . . . A 58 THR HA . 25640 1 619 . 1 1 58 58 THR HB H 1 3.737 0.01 . 1 . . . A 58 THR HB . 25640 1 620 . 1 1 58 58 THR HG21 H 1 0.902 0.01 . 1 . . . A 58 THR HG21 . 25640 1 621 . 1 1 58 58 THR HG22 H 1 0.902 0.01 . 1 . . . A 58 THR HG22 . 25640 1 622 . 1 1 58 58 THR HG23 H 1 0.902 0.01 . 1 . . . A 58 THR HG23 . 25640 1 623 . 1 1 58 58 THR C C 13 175.074 0.01 . 1 . . . A 58 THR C . 25640 1 624 . 1 1 58 58 THR CA C 13 62.197 0.01 . 1 . . . A 58 THR CA . 25640 1 625 . 1 1 58 58 THR CB C 13 70.074 0.01 . 1 . . . A 58 THR CB . 25640 1 626 . 1 1 58 58 THR CG2 C 13 21.644 0.01 . 1 . . . A 58 THR CG2 . 25640 1 627 . 1 1 58 58 THR N N 15 116.798 0.01 . 1 . . . A 58 THR N . 25640 1 628 . 1 1 59 59 TRP H H 1 8.719 0.01 . 1 . . . A 59 TRP H . 25640 1 629 . 1 1 59 59 TRP HA H 1 4.654 0.01 . 1 . . . A 59 TRP HA . 25640 1 630 . 1 1 59 59 TRP HB2 H 1 3.575 0.01 . 2 . . . A 59 TRP HB2 . 25640 1 631 . 1 1 59 59 TRP HB3 H 1 2.098 0.01 . 2 . . . A 59 TRP HB3 . 25640 1 632 . 1 1 59 59 TRP HD1 H 1 7.549 0.01 . 1 . . . A 59 TRP HD1 . 25640 1 633 . 1 1 59 59 TRP HE1 H 1 9.532 0.01 . 1 . . . A 59 TRP HE1 . 25640 1 634 . 1 1 59 59 TRP C C 13 174.014 0.01 . 1 . . . A 59 TRP C . 25640 1 635 . 1 1 59 59 TRP CA C 13 57.586 0.01 . 1 . . . A 59 TRP CA . 25640 1 636 . 1 1 59 59 TRP CB C 13 30.013 0.01 . 1 . . . A 59 TRP CB . 25640 1 637 . 1 1 59 59 TRP N N 15 129.587 0.01 . 1 . . . A 59 TRP N . 25640 1 638 . 1 1 59 59 TRP NE1 N 15 125.562 0.01 . 1 . . . A 59 TRP NE1 . 25640 1 639 . 1 1 60 60 LYS H H 1 7.963 0.01 . 1 . . . A 60 LYS H . 25640 1 640 . 1 1 60 60 LYS HA H 1 4.267 0.01 . 1 . . . A 60 LYS HA . 25640 1 641 . 1 1 60 60 LYS HB2 H 1 2.293 0.01 . 1 . . . A 60 LYS HB2 . 25640 1 642 . 1 1 60 60 LYS HB3 H 1 2.293 0.01 . 1 . . . A 60 LYS HB3 . 25640 1 643 . 1 1 60 60 LYS HG2 H 1 1.612 0.01 . 1 . . . A 60 LYS HG2 . 25640 1 644 . 1 1 60 60 LYS HG3 H 1 1.612 0.01 . 1 . . . A 60 LYS HG3 . 25640 1 645 . 1 1 60 60 LYS HD2 H 1 1.415 0.01 . 2 . . . A 60 LYS HD2 . 25640 1 646 . 1 1 60 60 LYS HD3 H 1 1.986 0.01 . 2 . . . A 60 LYS HD3 . 25640 1 647 . 1 1 60 60 LYS HE2 H 1 2.921 0.01 . 1 . . . A 60 LYS HE2 . 25640 1 648 . 1 1 60 60 LYS HE3 H 1 2.921 0.01 . 1 . . . A 60 LYS HE3 . 25640 1 649 . 1 1 60 60 LYS C C 13 174.984 0.01 . 1 . . . A 60 LYS C . 25640 1 650 . 1 1 60 60 LYS CA C 13 55.062 0.01 . 1 . . . A 60 LYS CA . 25640 1 651 . 1 1 60 60 LYS CB C 13 34.414 0.01 . 1 . . . A 60 LYS CB . 25640 1 652 . 1 1 60 60 LYS CG C 13 22.78 0.01 . 1 . . . A 60 LYS CG . 25640 1 653 . 1 1 60 60 LYS CD C 13 25.392 0.01 . 1 . . . A 60 LYS CD . 25640 1 654 . 1 1 60 60 LYS CE C 13 42.636 0.01 . 1 . . . A 60 LYS CE . 25640 1 655 . 1 1 60 60 LYS N N 15 120.541 0.01 . 1 . . . A 60 LYS N . 25640 1 656 . 1 1 61 61 GLU H H 1 10.495 0.01 . 1 . . . A 61 GLU H . 25640 1 657 . 1 1 61 61 GLU HA H 1 3.605 0.01 . 1 . . . A 61 GLU HA . 25640 1 658 . 1 1 61 61 GLU HB2 H 1 2.076 0.01 . 1 . . . A 61 GLU HB2 . 25640 1 659 . 1 1 61 61 GLU HB3 H 1 2.076 0.01 . 1 . . . A 61 GLU HB3 . 25640 1 660 . 1 1 61 61 GLU HG2 H 1 2.391 0.01 . 1 . . . A 61 GLU HG2 . 25640 1 661 . 1 1 61 61 GLU HG3 H 1 2.391 0.01 . 1 . . . A 61 GLU HG3 . 25640 1 662 . 1 1 61 61 GLU C C 13 178.295 0.01 . 1 . . . A 61 GLU C . 25640 1 663 . 1 1 61 61 GLU CA C 13 63.716 0.01 . 1 . . . A 61 GLU CA . 25640 1 664 . 1 1 61 61 GLU CB C 13 28.912 0.01 . 1 . . . A 61 GLU CB . 25640 1 665 . 1 1 61 61 GLU CG C 13 38.075 0.01 . 1 . . . A 61 GLU CG . 25640 1 666 . 1 1 61 61 GLU N N 15 123.394 0.01 . 1 . . . A 61 GLU N . 25640 1 667 . 1 1 62 62 GLU H H 1 9.539 0.01 . 1 . . . A 62 GLU H . 25640 1 668 . 1 1 62 62 GLU HA H 1 3.923 0.01 . 1 . . . A 62 GLU HA . 25640 1 669 . 1 1 62 62 GLU HB2 H 1 2.012 0.01 . 1 . . . A 62 GLU HB2 . 25640 1 670 . 1 1 62 62 GLU HB3 H 1 2.012 0.01 . 1 . . . A 62 GLU HB3 . 25640 1 671 . 1 1 62 62 GLU HG2 H 1 2.354 0.01 . 1 . . . A 62 GLU HG2 . 25640 1 672 . 1 1 62 62 GLU HG3 H 1 2.354 0.01 . 1 . . . A 62 GLU HG3 . 25640 1 673 . 1 1 62 62 GLU C C 13 179.891 0.01 . 1 . . . A 62 GLU C . 25640 1 674 . 1 1 62 62 GLU CA C 13 61.03 0.01 . 1 . . . A 62 GLU CA . 25640 1 675 . 1 1 62 62 GLU CB C 13 29.784 0.01 . 1 . . . A 62 GLU CB . 25640 1 676 . 1 1 62 62 GLU CG C 13 37.137 0.01 . 1 . . . A 62 GLU CG . 25640 1 677 . 1 1 62 62 GLU N N 15 114.897 0.01 . 1 . . . A 62 GLU N . 25640 1 678 . 1 1 63 63 THR H H 1 7.02 0.01 . 1 . . . A 63 THR H . 25640 1 679 . 1 1 63 63 THR HA H 1 4.334 0.01 . 1 . . . A 63 THR HA . 25640 1 680 . 1 1 63 63 THR HB H 1 4.517 0.01 . 1 . . . A 63 THR HB . 25640 1 681 . 1 1 63 63 THR HG21 H 1 1.349 0.01 . 1 . . . A 63 THR HG21 . 25640 1 682 . 1 1 63 63 THR HG22 H 1 1.349 0.01 . 1 . . . A 63 THR HG22 . 25640 1 683 . 1 1 63 63 THR HG23 H 1 1.349 0.01 . 1 . . . A 63 THR HG23 . 25640 1 684 . 1 1 63 63 THR C C 13 177.676 0.01 . 1 . . . A 63 THR C . 25640 1 685 . 1 1 63 63 THR CA C 13 63.27 0.01 . 1 . . . A 63 THR CA . 25640 1 686 . 1 1 63 63 THR CB C 13 69.394 0.01 . 1 . . . A 63 THR CB . 25640 1 687 . 1 1 63 63 THR CG2 C 13 24.724 0.01 . 1 . . . A 63 THR CG2 . 25640 1 688 . 1 1 63 63 THR N N 15 108.917 0.01 . 1 . . . A 63 THR N . 25640 1 689 . 1 1 64 64 LEU H H 1 8.486 0.01 . 1 . . . A 64 LEU H . 25640 1 690 . 1 1 64 64 LEU HA H 1 3.795 0.01 . 1 . . . A 64 LEU HA . 25640 1 691 . 1 1 64 64 LEU HB2 H 1 1.512 0.01 . 1 . . . A 64 LEU HB2 . 25640 1 692 . 1 1 64 64 LEU HB3 H 1 1.512 0.01 . 1 . . . A 64 LEU HB3 . 25640 1 693 . 1 1 64 64 LEU HG H 1 0.46 0.01 . 1 . . . A 64 LEU HG . 25640 1 694 . 1 1 64 64 LEU HD11 H 1 -0.279 0.01 . 1 . . . A 64 LEU HD11 . 25640 1 695 . 1 1 64 64 LEU HD12 H 1 -0.279 0.01 . 1 . . . A 64 LEU HD12 . 25640 1 696 . 1 1 64 64 LEU HD13 H 1 -0.279 0.01 . 1 . . . A 64 LEU HD13 . 25640 1 697 . 1 1 64 64 LEU HD21 H 1 -0.609 0.01 . 1 . . . A 64 LEU HD21 . 25640 1 698 . 1 1 64 64 LEU HD22 H 1 -0.609 0.01 . 1 . . . A 64 LEU HD22 . 25640 1 699 . 1 1 64 64 LEU HD23 H 1 -0.609 0.01 . 1 . . . A 64 LEU HD23 . 25640 1 700 . 1 1 64 64 LEU C C 13 178.677 0.01 . 1 . . . A 64 LEU C . 25640 1 701 . 1 1 64 64 LEU CA C 13 58.403 0.01 . 1 . . . A 64 LEU CA . 25640 1 702 . 1 1 64 64 LEU CB C 13 42.505 0.01 . 1 . . . A 64 LEU CB . 25640 1 703 . 1 1 64 64 LEU CD1 C 13 27.293 0.01 . 1 . . . A 64 LEU CD1 . 25640 1 704 . 1 1 64 64 LEU CD2 C 13 23.65 0.01 . 1 . . . A 64 LEU CD2 . 25640 1 705 . 1 1 64 64 LEU N N 15 122.453 0.01 . 1 . . . A 64 LEU N . 25640 1 706 . 1 1 65 65 MET H H 1 8.201 0.01 . 1 . . . A 65 MET H . 25640 1 707 . 1 1 65 65 MET HA H 1 3.612 0.01 . 1 . . . A 65 MET HA . 25640 1 708 . 1 1 65 65 MET HB2 H 1 2.461 0.01 . 1 . . . A 65 MET HB2 . 25640 1 709 . 1 1 65 65 MET HB3 H 1 2.461 0.01 . 1 . . . A 65 MET HB3 . 25640 1 710 . 1 1 65 65 MET HG2 H 1 2.127 0.01 . 2 . . . A 65 MET HG2 . 25640 1 711 . 1 1 65 65 MET HG3 H 1 1.912 0.01 . 2 . . . A 65 MET HG3 . 25640 1 712 . 1 1 65 65 MET HE1 H 1 1.894 0.01 . 1 . . . A 65 MET HE1 . 25640 1 713 . 1 1 65 65 MET HE2 H 1 1.894 0.01 . 1 . . . A 65 MET HE2 . 25640 1 714 . 1 1 65 65 MET HE3 H 1 1.894 0.01 . 1 . . . A 65 MET HE3 . 25640 1 715 . 1 1 65 65 MET C C 13 177.829 0.01 . 1 . . . A 65 MET C . 25640 1 716 . 1 1 65 65 MET CA C 13 58.337 0.01 . 1 . . . A 65 MET CA . 25640 1 717 . 1 1 65 65 MET CB C 13 32.07 0.01 . 1 . . . A 65 MET CB . 25640 1 718 . 1 1 65 65 MET CG C 13 31.813 0.01 . 1 . . . A 65 MET CG . 25640 1 719 . 1 1 65 65 MET CE C 13 16.995 0.01 . 1 . . . A 65 MET CE . 25640 1 720 . 1 1 65 65 MET N N 15 118.821 0.01 . 1 . . . A 65 MET N . 25640 1 721 . 1 1 66 66 GLU H H 1 6.614 0.01 . 1 . . . A 66 GLU H . 25640 1 722 . 1 1 66 66 GLU HA H 1 4.329 0.01 . 1 . . . A 66 GLU HA . 25640 1 723 . 1 1 66 66 GLU HB2 H 1 2.343 0.01 . 2 . . . A 66 GLU HB2 . 25640 1 724 . 1 1 66 66 GLU HB3 H 1 2.063 0.01 . 2 . . . A 66 GLU HB3 . 25640 1 725 . 1 1 66 66 GLU HG2 H 1 2.023 0.01 . 2 . . . A 66 GLU HG2 . 25640 1 726 . 1 1 66 66 GLU HG3 H 1 2.456 0.01 . 2 . . . A 66 GLU HG3 . 25640 1 727 . 1 1 66 66 GLU C C 13 177.843 0.01 . 1 . . . A 66 GLU C . 25640 1 728 . 1 1 66 66 GLU CA C 13 58.5 0.01 . 1 . . . A 66 GLU CA . 25640 1 729 . 1 1 66 66 GLU CB C 13 31.176 0.01 . 1 . . . A 66 GLU CB . 25640 1 730 . 1 1 66 66 GLU CG C 13 36.603 0.01 . 1 . . . A 66 GLU CG . 25640 1 731 . 1 1 66 66 GLU N N 15 118.013 0.01 . 1 . . . A 66 GLU N . 25640 1 732 . 1 1 67 67 TYR H H 1 8.055 0.01 . 1 . . . A 67 TYR H . 25640 1 733 . 1 1 67 67 TYR HA H 1 3.958 0.01 . 1 . . . A 67 TYR HA . 25640 1 734 . 1 1 67 67 TYR HB2 H 1 3.232 0.01 . 2 . . . A 67 TYR HB2 . 25640 1 735 . 1 1 67 67 TYR HB3 H 1 2.565 0.01 . 2 . . . A 67 TYR HB3 . 25640 1 736 . 1 1 67 67 TYR HD1 H 1 6.543 0.01 . 1 . . . A 67 TYR HD1 . 25640 1 737 . 1 1 67 67 TYR HD2 H 1 6.426 0.01 . 1 . . . A 67 TYR HD2 . 25640 1 738 . 1 1 67 67 TYR C C 13 177.174 0.01 . 1 . . . A 67 TYR C . 25640 1 739 . 1 1 67 67 TYR CA C 13 60.431 0.01 . 1 . . . A 67 TYR CA . 25640 1 740 . 1 1 67 67 TYR CB C 13 40.597 0.01 . 1 . . . A 67 TYR CB . 25640 1 741 . 1 1 67 67 TYR CD2 C 13 124.442 0.01 . 1 . . . A 67 TYR CD2 . 25640 1 742 . 1 1 67 67 TYR N N 15 121.476 0.01 . 1 . . . A 67 TYR N . 25640 1 743 . 1 1 68 68 LEU H H 1 8.057 0.01 . 1 . . . A 68 LEU H . 25640 1 744 . 1 1 68 68 LEU HA H 1 2.573 0.01 . 1 . . . A 68 LEU HA . 25640 1 745 . 1 1 68 68 LEU HB2 H 1 1.064 0.01 . 1 . . . A 68 LEU HB2 . 25640 1 746 . 1 1 68 68 LEU HB3 H 1 1.064 0.01 . 1 . . . A 68 LEU HB3 . 25640 1 747 . 1 1 68 68 LEU HG H 1 0.044 0.01 . 1 . . . A 68 LEU HG . 25640 1 748 . 1 1 68 68 LEU HD11 H 1 -0.675 0.01 . 1 . . . A 68 LEU HD11 . 25640 1 749 . 1 1 68 68 LEU HD12 H 1 -0.675 0.01 . 1 . . . A 68 LEU HD12 . 25640 1 750 . 1 1 68 68 LEU HD13 H 1 -0.675 0.01 . 1 . . . A 68 LEU HD13 . 25640 1 751 . 1 1 68 68 LEU HD21 H 1 -2.806 0.01 . 1 . . . A 68 LEU HD21 . 25640 1 752 . 1 1 68 68 LEU HD22 H 1 -2.806 0.01 . 1 . . . A 68 LEU HD22 . 25640 1 753 . 1 1 68 68 LEU HD23 H 1 -2.806 0.01 . 1 . . . A 68 LEU HD23 . 25640 1 754 . 1 1 68 68 LEU C C 13 176.974 0.01 . 1 . . . A 68 LEU C . 25640 1 755 . 1 1 68 68 LEU CA C 13 55.952 0.01 . 1 . . . A 68 LEU CA . 25640 1 756 . 1 1 68 68 LEU CB C 13 29.589 0.01 . 1 . . . A 68 LEU CB . 25640 1 757 . 1 1 68 68 LEU CG C 13 41.475 0.01 . 1 . . . A 68 LEU CG . 25640 1 758 . 1 1 68 68 LEU CD1 C 13 25.177 0.01 . 1 . . . A 68 LEU CD1 . 25640 1 759 . 1 1 68 68 LEU CD2 C 13 19.988 0.01 . 1 . . . A 68 LEU CD2 . 25640 1 760 . 1 1 68 68 LEU N N 15 111.349 0.01 . 1 . . . A 68 LEU N . 25640 1 761 . 1 1 69 69 GLU H H 1 6.78 0.01 . 1 . . . A 69 GLU H . 25640 1 762 . 1 1 69 69 GLU HA H 1 3.823 0.01 . 1 . . . A 69 GLU HA . 25640 1 763 . 1 1 69 69 GLU HB2 H 1 1.669 0.01 . 1 . . . A 69 GLU HB2 . 25640 1 764 . 1 1 69 69 GLU HB3 H 1 1.669 0.01 . 1 . . . A 69 GLU HB3 . 25640 1 765 . 1 1 69 69 GLU HG2 H 1 2.141 0.01 . 1 . . . A 69 GLU HG2 . 25640 1 766 . 1 1 69 69 GLU HG3 H 1 2.141 0.01 . 1 . . . A 69 GLU HG3 . 25640 1 767 . 1 1 69 69 GLU C C 13 176.671 0.01 . 1 . . . A 69 GLU C . 25640 1 768 . 1 1 69 69 GLU CA C 13 58.972 0.01 . 1 . . . A 69 GLU CA . 25640 1 769 . 1 1 69 69 GLU CB C 13 29.991 0.01 . 1 . . . A 69 GLU CB . 25640 1 770 . 1 1 69 69 GLU CG C 13 36.877 0.01 . 1 . . . A 69 GLU CG . 25640 1 771 . 1 1 69 69 GLU N N 15 119.386 0.01 . 1 . . . A 69 GLU N . 25640 1 772 . 1 1 70 70 ASN H H 1 6.648 0.01 . 1 . . . A 70 ASN H . 25640 1 773 . 1 1 70 70 ASN HA H 1 4.335 0.01 . 1 . . . A 70 ASN HA . 25640 1 774 . 1 1 70 70 ASN HB2 H 1 3.169 0.01 . 1 . . . A 70 ASN HB2 . 25640 1 775 . 1 1 70 70 ASN HD21 H 1 7.809 0.01 . 2 . . . A 70 ASN HD21 . 25640 1 776 . 1 1 70 70 ASN HD22 H 1 7.296 0.01 . 2 . . . A 70 ASN HD22 . 25640 1 777 . 1 1 70 70 ASN CA C 13 52.079 0.01 . 1 . . . A 70 ASN CA . 25640 1 778 . 1 1 70 70 ASN CB C 13 38.2 0.01 . 1 . . . A 70 ASN CB . 25640 1 779 . 1 1 70 70 ASN N N 15 105.939 0.01 . 1 . . . A 70 ASN N . 25640 1 780 . 1 1 70 70 ASN ND2 N 15 110.069 0.01 . 1 . . . A 70 ASN ND2 . 25640 1 781 . 1 1 71 71 PRO HA H 1 5.411 0.01 . 1 . . . A 71 PRO HA . 25640 1 782 . 1 1 71 71 PRO HB2 H 1 4.929 0.01 . 2 . . . A 71 PRO HB2 . 25640 1 783 . 1 1 71 71 PRO HB3 H 1 5.162 0.01 . 2 . . . A 71 PRO HB3 . 25640 1 784 . 1 1 71 71 PRO HG2 H 1 2.103 0.01 . 1 . . . A 71 PRO HG2 . 25640 1 785 . 1 1 71 71 PRO HD2 H 1 4.284 0.01 . 2 . . . A 71 PRO HD2 . 25640 1 786 . 1 1 71 71 PRO HD3 H 1 3.614 0.01 . 2 . . . A 71 PRO HD3 . 25640 1 787 . 1 1 71 71 PRO C C 13 178.905 0.01 . 1 . . . A 71 PRO C . 25640 1 788 . 1 1 71 71 PRO CA C 13 68.134 0.01 . 1 . . . A 71 PRO CA . 25640 1 789 . 1 1 71 71 PRO CB C 13 34.099 0.01 . 1 . . . A 71 PRO CB . 25640 1 790 . 1 1 71 71 PRO CD C 13 50.393 0.01 . 1 . . . A 71 PRO CD . 25640 1 791 . 1 1 72 72 LYS H H 1 9.396 0.01 . 1 . . . A 72 LYS H . 25640 1 792 . 1 1 72 72 LYS HA H 1 5.203 0.01 . 1 . . . A 72 LYS HA . 25640 1 793 . 1 1 72 72 LYS HB2 H 1 2.734 0.01 . 1 . . . A 72 LYS HB2 . 25640 1 794 . 1 1 72 72 LYS HB3 H 1 2.734 0.01 . 1 . . . A 72 LYS HB3 . 25640 1 795 . 1 1 72 72 LYS HG2 H 1 2.325 0.01 . 1 . . . A 72 LYS HG2 . 25640 1 796 . 1 1 72 72 LYS HG3 H 1 2.325 0.01 . 1 . . . A 72 LYS HG3 . 25640 1 797 . 1 1 72 72 LYS HD2 H 1 2.618 0.01 . 1 . . . A 72 LYS HD2 . 25640 1 798 . 1 1 72 72 LYS HD3 H 1 2.618 0.01 . 1 . . . A 72 LYS HD3 . 25640 1 799 . 1 1 72 72 LYS HE2 H 1 3.524 0.01 . 1 . . . A 72 LYS HE2 . 25640 1 800 . 1 1 72 72 LYS HE3 H 1 3.524 0.01 . 1 . . . A 72 LYS HE3 . 25640 1 801 . 1 1 72 72 LYS C C 13 178.668 0.01 . 1 . . . A 72 LYS C . 25640 1 802 . 1 1 72 72 LYS CA C 13 59.533 0.01 . 1 . . . A 72 LYS CA . 25640 1 803 . 1 1 72 72 LYS CB C 13 33.194 0.01 . 1 . . . A 72 LYS CB . 25640 1 804 . 1 1 72 72 LYS CG C 13 26.271 0.01 . 1 . . . A 72 LYS CG . 25640 1 805 . 1 1 72 72 LYS CD C 13 31.41 0.01 . 1 . . . A 72 LYS CD . 25640 1 806 . 1 1 72 72 LYS CE C 13 42.423 0.01 . 1 . . . A 72 LYS CE . 25640 1 807 . 1 1 72 72 LYS N N 15 115.879 0.01 . 1 . . . A 72 LYS N . 25640 1 808 . 1 1 73 73 LYS H H 1 7.781 0.01 . 1 . . . A 73 LYS H . 25640 1 809 . 1 1 73 73 LYS HA H 1 4.453 0.01 . 1 . . . A 73 LYS HA . 25640 1 810 . 1 1 73 73 LYS HB2 H 1 2.035 0.01 . 1 . . . A 73 LYS HB2 . 25640 1 811 . 1 1 73 73 LYS HB3 H 1 2.035 0.01 . 1 . . . A 73 LYS HB3 . 25640 1 812 . 1 1 73 73 LYS HG2 H 1 1.66 0.01 . 1 . . . A 73 LYS HG2 . 25640 1 813 . 1 1 73 73 LYS HG3 H 1 1.66 0.01 . 1 . . . A 73 LYS HG3 . 25640 1 814 . 1 1 73 73 LYS HE2 H 1 3.176 0.01 . 1 . . . A 73 LYS HE2 . 25640 1 815 . 1 1 73 73 LYS HE3 H 1 3.176 0.01 . 1 . . . A 73 LYS HE3 . 25640 1 816 . 1 1 73 73 LYS C C 13 179.369 0.01 . 1 . . . A 73 LYS C . 25640 1 817 . 1 1 73 73 LYS CA C 13 58.516 0.01 . 1 . . . A 73 LYS CA . 25640 1 818 . 1 1 73 73 LYS CB C 13 33.855 0.01 . 1 . . . A 73 LYS CB . 25640 1 819 . 1 1 73 73 LYS CG C 13 26.211 0.01 . 1 . . . A 73 LYS CG . 25640 1 820 . 1 1 73 73 LYS CD C 13 30.392 0.01 . 1 . . . A 73 LYS CD . 25640 1 821 . 1 1 73 73 LYS CE C 13 42.669 0.01 . 1 . . . A 73 LYS CE . 25640 1 822 . 1 1 73 73 LYS N N 15 119.836 0.01 . 1 . . . A 73 LYS N . 25640 1 823 . 1 1 74 74 TYR H H 1 8.096 0.01 . 1 . . . A 74 TYR H . 25640 1 824 . 1 1 74 74 TYR HA H 1 4.732 0.01 . 1 . . . A 74 TYR HA . 25640 1 825 . 1 1 74 74 TYR HB2 H 1 4.092 0.01 . 2 . . . A 74 TYR HB2 . 25640 1 826 . 1 1 74 74 TYR HB3 H 1 3.822 0.01 . 2 . . . A 74 TYR HB3 . 25640 1 827 . 1 1 74 74 TYR HD1 H 1 7.671 0.01 . 1 . . . A 74 TYR HD1 . 25640 1 828 . 1 1 74 74 TYR HD2 H 1 6.582 0.01 . 1 . . . A 74 TYR HD2 . 25640 1 829 . 1 1 74 74 TYR C C 13 176.66 0.01 . 1 . . . A 74 TYR C . 25640 1 830 . 1 1 74 74 TYR CA C 13 62.128 0.01 . 1 . . . A 74 TYR CA . 25640 1 831 . 1 1 74 74 TYR CB C 13 40.92 0.01 . 1 . . . A 74 TYR CB . 25640 1 832 . 1 1 74 74 TYR N N 15 120.782 0.01 . 1 . . . A 74 TYR N . 25640 1 833 . 1 1 75 75 ILE H H 1 9.422 0.01 . 1 . . . A 75 ILE H . 25640 1 834 . 1 1 75 75 ILE HG21 H 1 1.289 0.01 . 1 . . . A 75 ILE HG21 . 25640 1 835 . 1 1 75 75 ILE HG22 H 1 1.289 0.01 . 1 . . . A 75 ILE HG22 . 25640 1 836 . 1 1 75 75 ILE HG23 H 1 1.289 0.01 . 1 . . . A 75 ILE HG23 . 25640 1 837 . 1 1 75 75 ILE HD11 H 1 2.019 0.01 . 1 . . . A 75 ILE HD11 . 25640 1 838 . 1 1 75 75 ILE HD12 H 1 2.019 0.01 . 1 . . . A 75 ILE HD12 . 25640 1 839 . 1 1 75 75 ILE HD13 H 1 2.019 0.01 . 1 . . . A 75 ILE HD13 . 25640 1 840 . 1 1 75 75 ILE CA C 13 60.018 0.01 . 1 . . . A 75 ILE CA . 25640 1 841 . 1 1 75 75 ILE CG2 C 13 19.655 0.01 . 1 . . . A 75 ILE CG2 . 25640 1 842 . 1 1 75 75 ILE CD1 C 13 13.899 0.01 . 1 . . . A 75 ILE CD1 . 25640 1 843 . 1 1 75 75 ILE N N 15 115.452 0.01 . 1 . . . A 75 ILE N . 25640 1 844 . 1 1 76 76 PRO HA H 1 5.179 0.01 . 1 . . . A 76 PRO HA . 25640 1 845 . 1 1 76 76 PRO HB2 H 1 2.252 0.01 . 1 . . . A 76 PRO HB2 . 25640 1 846 . 1 1 76 76 PRO HB3 H 1 2.252 0.01 . 1 . . . A 76 PRO HB3 . 25640 1 847 . 1 1 76 76 PRO HG2 H 1 2.06 0.01 . 1 . . . A 76 PRO HG2 . 25640 1 848 . 1 1 76 76 PRO HG3 H 1 2.06 0.01 . 1 . . . A 76 PRO HG3 . 25640 1 849 . 1 1 76 76 PRO HD2 H 1 4.2 0.01 . 2 . . . A 76 PRO HD2 . 25640 1 850 . 1 1 76 76 PRO HD3 H 1 3.88 0.01 . 2 . . . A 76 PRO HD3 . 25640 1 851 . 1 1 76 76 PRO C C 13 179.422 0.01 . 1 . . . A 76 PRO C . 25640 1 852 . 1 1 76 76 PRO CA C 13 64.964 0.01 . 1 . . . A 76 PRO CA . 25640 1 853 . 1 1 76 76 PRO CB C 13 31.841 0.01 . 1 . . . A 76 PRO CB . 25640 1 854 . 1 1 76 76 PRO CD C 13 51.426 0.01 . 1 . . . A 76 PRO CD . 25640 1 855 . 1 1 77 77 GLY H H 1 9.324 0.01 . 1 . . . A 77 GLY H . 25640 1 856 . 1 1 77 77 GLY HA2 H 1 4.007 0.01 . 2 . . . A 77 GLY HA2 . 25640 1 857 . 1 1 77 77 GLY HA3 H 1 4.574 0.01 . 2 . . . A 77 GLY HA3 . 25640 1 858 . 1 1 77 77 GLY C C 13 176.491 0.01 . 1 . . . A 77 GLY C . 25640 1 859 . 1 1 77 77 GLY CA C 13 45.161 0.01 . 1 . . . A 77 GLY CA . 25640 1 860 . 1 1 77 77 GLY N N 15 111.897 0.01 . 1 . . . A 77 GLY N . 25640 1 861 . 1 1 78 78 THR H H 1 8.977 0.01 . 1 . . . A 78 THR H . 25640 1 862 . 1 1 78 78 THR HA H 1 5.253 0.01 . 1 . . . A 78 THR HA . 25640 1 863 . 1 1 78 78 THR HB H 1 5.89 0.01 . 1 . . . A 78 THR HB . 25640 1 864 . 1 1 78 78 THR HG21 H 1 3.459 0.01 . 1 . . . A 78 THR HG21 . 25640 1 865 . 1 1 78 78 THR HG22 H 1 3.459 0.01 . 1 . . . A 78 THR HG22 . 25640 1 866 . 1 1 78 78 THR HG23 H 1 3.459 0.01 . 1 . . . A 78 THR HG23 . 25640 1 867 . 1 1 78 78 THR C C 13 173.519 0.01 . 1 . . . A 78 THR C . 25640 1 868 . 1 1 78 78 THR CA C 13 62.269 0.01 . 1 . . . A 78 THR CA . 25640 1 869 . 1 1 78 78 THR CB C 13 71 0.01 . 1 . . . A 78 THR CB . 25640 1 870 . 1 1 78 78 THR CG2 C 13 21.913 0.01 . 1 . . . A 78 THR CG2 . 25640 1 871 . 1 1 78 78 THR N N 15 115.453 0.01 . 1 . . . A 78 THR N . 25640 1 872 . 1 1 79 79 LYS H H 1 8.233 0.01 . 1 . . . A 79 LYS H . 25640 1 873 . 1 1 79 79 LYS HA H 1 4.906 0.01 . 1 . . . A 79 LYS HA . 25640 1 874 . 1 1 79 79 LYS HD2 H 1 1.446 0.01 . 1 . . . A 79 LYS HD2 . 25640 1 875 . 1 1 79 79 LYS HD3 H 1 1.446 0.01 . 1 . . . A 79 LYS HD3 . 25640 1 876 . 1 1 79 79 LYS C C 13 175.167 0.01 . 1 . . . A 79 LYS C . 25640 1 877 . 1 1 79 79 LYS CA C 13 55.692 0.01 . 1 . . . A 79 LYS CA . 25640 1 878 . 1 1 79 79 LYS CB C 13 32.367 0.01 . 1 . . . A 79 LYS CB . 25640 1 879 . 1 1 79 79 LYS CG C 13 24.42 0.01 . 1 . . . A 79 LYS CG . 25640 1 880 . 1 1 79 79 LYS N N 15 124.047 0.01 . 1 . . . A 79 LYS N . 25640 1 881 . 1 1 80 80 MET H H 1 9.208 0.01 . 1 . . . A 80 MET H . 25640 1 882 . 1 1 80 80 MET HA H 1 2.801 0.01 . 1 . . . A 80 MET HA . 25640 1 883 . 1 1 80 80 MET C C 13 175.469 0.01 . 1 . . . A 80 MET C . 25640 1 884 . 1 1 80 80 MET CA C 13 64.697 0.01 . 1 . . . A 80 MET CA . 25640 1 885 . 1 1 80 80 MET CB C 13 33.818 0.01 . 1 . . . A 80 MET CB . 25640 1 886 . 1 1 80 80 MET N N 15 123.146 0.01 . 1 . . . A 80 MET N . 25640 1 887 . 1 1 81 81 ILE H H 1 8.516 0.01 . 1 . . . A 81 ILE H . 25640 1 888 . 1 1 81 81 ILE HA H 1 5.05 0.01 . 1 . . . A 81 ILE HA . 25640 1 889 . 1 1 81 81 ILE HB H 1 2.095 0.01 . 1 . . . A 81 ILE HB . 25640 1 890 . 1 1 81 81 ILE HG12 H 1 1.376 0.01 . 1 . . . A 81 ILE HG12 . 25640 1 891 . 1 1 81 81 ILE HG21 H 1 1.081 0.01 . 1 . . . A 81 ILE HG21 . 25640 1 892 . 1 1 81 81 ILE HG22 H 1 1.081 0.01 . 1 . . . A 81 ILE HG22 . 25640 1 893 . 1 1 81 81 ILE HG23 H 1 1.081 0.01 . 1 . . . A 81 ILE HG23 . 25640 1 894 . 1 1 81 81 ILE HD11 H 1 0.919 0.01 . 1 . . . A 81 ILE HD11 . 25640 1 895 . 1 1 81 81 ILE HD12 H 1 0.919 0.01 . 1 . . . A 81 ILE HD12 . 25640 1 896 . 1 1 81 81 ILE HD13 H 1 0.919 0.01 . 1 . . . A 81 ILE HD13 . 25640 1 897 . 1 1 81 81 ILE C C 13 175.576 0.01 . 1 . . . A 81 ILE C . 25640 1 898 . 1 1 81 81 ILE CA C 13 61.361 0.01 . 1 . . . A 81 ILE CA . 25640 1 899 . 1 1 81 81 ILE CB C 13 35.892 0.01 . 1 . . . A 81 ILE CB . 25640 1 900 . 1 1 81 81 ILE CG2 C 13 17.889 0.01 . 1 . . . A 81 ILE CG2 . 25640 1 901 . 1 1 81 81 ILE CD1 C 13 11.834 0.01 . 1 . . . A 81 ILE CD1 . 25640 1 902 . 1 1 81 81 ILE N N 15 135.607 0.01 . 1 . . . A 81 ILE N . 25640 1 903 . 1 1 82 82 PHE H H 1 8.928 0.01 . 1 . . . A 82 PHE H . 25640 1 904 . 1 1 82 82 PHE HA H 1 3.52 0.01 . 1 . . . A 82 PHE HA . 25640 1 905 . 1 1 82 82 PHE HB2 H 1 2.897 0.01 . 1 . . . A 82 PHE HB2 . 25640 1 906 . 1 1 82 82 PHE HB3 H 1 2.897 0.01 . 1 . . . A 82 PHE HB3 . 25640 1 907 . 1 1 82 82 PHE HD1 H 1 6.708 0.01 . 1 . . . A 82 PHE HD1 . 25640 1 908 . 1 1 82 82 PHE HD2 H 1 6.708 0.01 . 1 . . . A 82 PHE HD2 . 25640 1 909 . 1 1 82 82 PHE CA C 13 59.849 0.01 . 1 . . . A 82 PHE CA . 25640 1 910 . 1 1 82 82 PHE CB C 13 44.42 0.01 . 1 . . . A 82 PHE CB . 25640 1 911 . 1 1 82 82 PHE N N 15 126.603 0.01 . 1 . . . A 82 PHE N . 25640 1 912 . 1 1 83 83 ALA HB1 H 1 1.719 0.01 . 1 . . . A 83 ALA HB1 . 25640 1 913 . 1 1 83 83 ALA HB2 H 1 1.719 0.01 . 1 . . . A 83 ALA HB2 . 25640 1 914 . 1 1 83 83 ALA HB3 H 1 1.719 0.01 . 1 . . . A 83 ALA HB3 . 25640 1 915 . 1 1 83 83 ALA CB C 13 40.141 0.01 . 1 . . . A 83 ALA CB . 25640 1 916 . 1 1 84 84 GLY H H 1 4.719 0.01 . 1 . . . A 84 GLY H . 25640 1 917 . 1 1 84 84 GLY HA2 H 1 4.364 0.01 . 2 . . . A 84 GLY HA2 . 25640 1 918 . 1 1 84 84 GLY HA3 H 1 2.861 0.01 . 2 . . . A 84 GLY HA3 . 25640 1 919 . 1 1 84 84 GLY C C 13 172.206 0.01 . 1 . . . A 84 GLY C . 25640 1 920 . 1 1 84 84 GLY CA C 13 43.506 0.01 . 1 . . . A 84 GLY CA . 25640 1 921 . 1 1 84 84 GLY N N 15 100.443 0.01 . 1 . . . A 84 GLY N . 25640 1 922 . 1 1 85 85 ILE H H 1 7.972 0.01 . 1 . . . A 85 ILE H . 25640 1 923 . 1 1 85 85 ILE HA H 1 3.841 0.01 . 1 . . . A 85 ILE HA . 25640 1 924 . 1 1 85 85 ILE HB H 1 0.784 0.01 . 1 . . . A 85 ILE HB . 25640 1 925 . 1 1 85 85 ILE HG21 H 1 0.522 0.01 . 1 . . . A 85 ILE HG21 . 25640 1 926 . 1 1 85 85 ILE HG22 H 1 0.522 0.01 . 1 . . . A 85 ILE HG22 . 25640 1 927 . 1 1 85 85 ILE HG23 H 1 0.522 0.01 . 1 . . . A 85 ILE HG23 . 25640 1 928 . 1 1 85 85 ILE HD11 H 1 -0.246 0.01 . 1 . . . A 85 ILE HD11 . 25640 1 929 . 1 1 85 85 ILE HD12 H 1 -0.246 0.01 . 1 . . . A 85 ILE HD12 . 25640 1 930 . 1 1 85 85 ILE HD13 H 1 -0.246 0.01 . 1 . . . A 85 ILE HD13 . 25640 1 931 . 1 1 85 85 ILE C C 13 175.135 0.01 . 1 . . . A 85 ILE C . 25640 1 932 . 1 1 85 85 ILE CA C 13 59.341 0.01 . 1 . . . A 85 ILE CA . 25640 1 933 . 1 1 85 85 ILE CB C 13 39.221 0.01 . 1 . . . A 85 ILE CB . 25640 1 934 . 1 1 85 85 ILE CG1 C 13 26.087 0.01 . 1 . . . A 85 ILE CG1 . 25640 1 935 . 1 1 85 85 ILE CG2 C 13 18.69 0.01 . 1 . . . A 85 ILE CG2 . 25640 1 936 . 1 1 85 85 ILE CD1 C 13 13.79 0.01 . 1 . . . A 85 ILE CD1 . 25640 1 937 . 1 1 85 85 ILE N N 15 121.145 0.01 . 1 . . . A 85 ILE N . 25640 1 938 . 1 1 86 86 LYS H H 1 8.407 0.01 . 1 . . . A 86 LYS H . 25640 1 939 . 1 1 86 86 LYS HA H 1 3.935 0.01 . 1 . . . A 86 LYS HA . 25640 1 940 . 1 1 86 86 LYS HB2 H 1 1.666 0.01 . 1 . . . A 86 LYS HB2 . 25640 1 941 . 1 1 86 86 LYS HB3 H 1 1.666 0.01 . 1 . . . A 86 LYS HB3 . 25640 1 942 . 1 1 86 86 LYS HG2 H 1 1.339 0.01 . 1 . . . A 86 LYS HG2 . 25640 1 943 . 1 1 86 86 LYS HG3 H 1 1.339 0.01 . 1 . . . A 86 LYS HG3 . 25640 1 944 . 1 1 86 86 LYS HD2 H 1 1.595 0.01 . 1 . . . A 86 LYS HD2 . 25640 1 945 . 1 1 86 86 LYS HD3 H 1 1.595 0.01 . 1 . . . A 86 LYS HD3 . 25640 1 946 . 1 1 86 86 LYS HE2 H 1 2.845 0.01 . 1 . . . A 86 LYS HE2 . 25640 1 947 . 1 1 86 86 LYS HE3 H 1 2.845 0.01 . 1 . . . A 86 LYS HE3 . 25640 1 948 . 1 1 86 86 LYS C C 13 178.878 0.01 . 1 . . . A 86 LYS C . 25640 1 949 . 1 1 86 86 LYS CA C 13 58.742 0.01 . 1 . . . A 86 LYS CA . 25640 1 950 . 1 1 86 86 LYS CB C 13 32.805 0.01 . 1 . . . A 86 LYS CB . 25640 1 951 . 1 1 86 86 LYS CG C 13 25.224 0.01 . 1 . . . A 86 LYS CG . 25640 1 952 . 1 1 86 86 LYS CD C 13 29.941 0.01 . 1 . . . A 86 LYS CD . 25640 1 953 . 1 1 86 86 LYS CE C 13 42.493 0.01 . 1 . . . A 86 LYS CE . 25640 1 954 . 1 1 86 86 LYS N N 15 127.686 0.01 . 1 . . . A 86 LYS N . 25640 1 955 . 1 1 87 87 LYS H H 1 8.192 0.01 . 1 . . . A 87 LYS H . 25640 1 956 . 1 1 87 87 LYS HA H 1 4.125 0.01 . 1 . . . A 87 LYS HA . 25640 1 957 . 1 1 87 87 LYS HG2 H 1 1.482 0.01 . 1 . . . A 87 LYS HG2 . 25640 1 958 . 1 1 87 87 LYS HG3 H 1 1.482 0.01 . 1 . . . A 87 LYS HG3 . 25640 1 959 . 1 1 87 87 LYS HE2 H 1 2.859 0.01 . 1 . . . A 87 LYS HE2 . 25640 1 960 . 1 1 87 87 LYS HE3 H 1 2.859 0.01 . 1 . . . A 87 LYS HE3 . 25640 1 961 . 1 1 87 87 LYS CA C 13 57.666 0.01 . 1 . . . A 87 LYS CA . 25640 1 962 . 1 1 87 87 LYS N N 15 120.624 0.01 . 1 . . . A 87 LYS N . 25640 1 963 . 1 1 88 88 LYS H H 1 8.953 0.01 . 1 . . . A 88 LYS H . 25640 1 964 . 1 1 88 88 LYS HA H 1 3.47 0.01 . 1 . . . A 88 LYS HA . 25640 1 965 . 1 1 88 88 LYS HB2 H 1 1.734 0.01 . 1 . . . A 88 LYS HB2 . 25640 1 966 . 1 1 88 88 LYS HB3 H 1 1.734 0.01 . 1 . . . A 88 LYS HB3 . 25640 1 967 . 1 1 88 88 LYS HG2 H 1 1.219 0.01 . 1 . . . A 88 LYS HG2 . 25640 1 968 . 1 1 88 88 LYS HG3 H 1 1.219 0.01 . 1 . . . A 88 LYS HG3 . 25640 1 969 . 1 1 88 88 LYS HD2 H 1 1.56 0.01 . 1 . . . A 88 LYS HD2 . 25640 1 970 . 1 1 88 88 LYS HD3 H 1 1.56 0.01 . 1 . . . A 88 LYS HD3 . 25640 1 971 . 1 1 88 88 LYS HE2 H 1 2.837 0.01 . 1 . . . A 88 LYS HE2 . 25640 1 972 . 1 1 88 88 LYS HE3 H 1 2.837 0.01 . 1 . . . A 88 LYS HE3 . 25640 1 973 . 1 1 88 88 LYS C C 13 178.422 0.01 . 1 . . . A 88 LYS C . 25640 1 974 . 1 1 88 88 LYS CA C 13 60.893 0.01 . 1 . . . A 88 LYS CA . 25640 1 975 . 1 1 88 88 LYS CB C 13 32.773 0.01 . 1 . . . A 88 LYS CB . 25640 1 976 . 1 1 88 88 LYS CG C 13 25.993 0.01 . 1 . . . A 88 LYS CG . 25640 1 977 . 1 1 88 88 LYS CD C 13 29.742 0.01 . 1 . . . A 88 LYS CD . 25640 1 978 . 1 1 88 88 LYS CE C 13 42.15 0.01 . 1 . . . A 88 LYS CE . 25640 1 979 . 1 1 88 88 LYS N N 15 129.496 0.01 . 1 . . . A 88 LYS N . 25640 1 980 . 1 1 89 89 THR H H 1 8.168 0.01 . 1 . . . A 89 THR H . 25640 1 981 . 1 1 89 89 THR HA H 1 3.886 0.01 . 1 . . . A 89 THR HA . 25640 1 982 . 1 1 89 89 THR HB H 1 3.983 0.01 . 1 . . . A 89 THR HB . 25640 1 983 . 1 1 89 89 THR HG21 H 1 1.189 0.01 . 1 . . . A 89 THR HG21 . 25640 1 984 . 1 1 89 89 THR HG22 H 1 1.189 0.01 . 1 . . . A 89 THR HG22 . 25640 1 985 . 1 1 89 89 THR HG23 H 1 1.189 0.01 . 1 . . . A 89 THR HG23 . 25640 1 986 . 1 1 89 89 THR C C 13 176.16 0.01 . 1 . . . A 89 THR C . 25640 1 987 . 1 1 89 89 THR CA C 13 65.219 0.01 . 1 . . . A 89 THR CA . 25640 1 988 . 1 1 89 89 THR CB C 13 68.202 0.01 . 1 . . . A 89 THR CB . 25640 1 989 . 1 1 89 89 THR CG2 C 13 22.94 0.01 . 1 . . . A 89 THR CG2 . 25640 1 990 . 1 1 89 89 THR N N 15 110.431 0.01 . 1 . . . A 89 THR N . 25640 1 991 . 1 1 90 90 GLU H H 1 6.051 0.01 . 1 . . . A 90 GLU H . 25640 1 992 . 1 1 90 90 GLU HA H 1 3.942 0.01 . 1 . . . A 90 GLU HA . 25640 1 993 . 1 1 90 90 GLU HB2 H 1 1.615 0.01 . 1 . . . A 90 GLU HB2 . 25640 1 994 . 1 1 90 90 GLU HB3 H 1 1.615 0.01 . 1 . . . A 90 GLU HB3 . 25640 1 995 . 1 1 90 90 GLU HG2 H 1 2.035 0.01 . 1 . . . A 90 GLU HG2 . 25640 1 996 . 1 1 90 90 GLU HG3 H 1 2.035 0.01 . 1 . . . A 90 GLU HG3 . 25640 1 997 . 1 1 90 90 GLU C C 13 178.756 0.01 . 1 . . . A 90 GLU C . 25640 1 998 . 1 1 90 90 GLU CA C 13 58.68 0.01 . 1 . . . A 90 GLU CA . 25640 1 999 . 1 1 90 90 GLU CB C 13 30.317 0.01 . 1 . . . A 90 GLU CB . 25640 1 1000 . 1 1 90 90 GLU CG C 13 37.6 0.01 . 1 . . . A 90 GLU CG . 25640 1 1001 . 1 1 90 90 GLU N N 15 119.164 0.01 . 1 . . . A 90 GLU N . 25640 1 1002 . 1 1 91 91 ARG H H 1 7.096 0.01 . 1 . . . A 91 ARG H . 25640 1 1003 . 1 1 91 91 ARG HA H 1 3.179 0.01 . 1 . . . A 91 ARG HA . 25640 1 1004 . 1 1 91 91 ARG HB2 H 1 1.259 0.01 . 1 . . . A 91 ARG HB2 . 25640 1 1005 . 1 1 91 91 ARG HB3 H 1 1.259 0.01 . 1 . . . A 91 ARG HB3 . 25640 1 1006 . 1 1 91 91 ARG HD2 H 1 2.931 0.01 . 1 . . . A 91 ARG HD2 . 25640 1 1007 . 1 1 91 91 ARG HD3 H 1 2.931 0.01 . 1 . . . A 91 ARG HD3 . 25640 1 1008 . 1 1 91 91 ARG C C 13 177.637 0.01 . 1 . . . A 91 ARG C . 25640 1 1009 . 1 1 91 91 ARG CA C 13 61.72 0.01 . 1 . . . A 91 ARG CA . 25640 1 1010 . 1 1 91 91 ARG CB C 13 31.311 0.01 . 1 . . . A 91 ARG CB . 25640 1 1011 . 1 1 91 91 ARG N N 15 117.465 0.01 . 1 . . . A 91 ARG N . 25640 1 1012 . 1 1 92 92 GLU H H 1 8.252 0.01 . 1 . . . A 92 GLU H . 25640 1 1013 . 1 1 92 92 GLU HA H 1 3.533 0.01 . 1 . . . A 92 GLU HA . 25640 1 1014 . 1 1 92 92 GLU HB2 H 1 2.034 0.01 . 1 . . . A 92 GLU HB2 . 25640 1 1015 . 1 1 92 92 GLU HB3 H 1 2.034 0.01 . 1 . . . A 92 GLU HB3 . 25640 1 1016 . 1 1 92 92 GLU HG2 H 1 2.204 0.01 . 1 . . . A 92 GLU HG2 . 25640 1 1017 . 1 1 92 92 GLU HG3 H 1 2.204 0.01 . 1 . . . A 92 GLU HG3 . 25640 1 1018 . 1 1 92 92 GLU C C 13 180.174 0.01 . 1 . . . A 92 GLU C . 25640 1 1019 . 1 1 92 92 GLU CA C 13 59.783 0.01 . 1 . . . A 92 GLU CA . 25640 1 1020 . 1 1 92 92 GLU CB C 13 29.837 0.01 . 1 . . . A 92 GLU CB . 25640 1 1021 . 1 1 92 92 GLU CG C 13 37.501 0.01 . 1 . . . A 92 GLU CG . 25640 1 1022 . 1 1 92 92 GLU N N 15 118.048 0.01 . 1 . . . A 92 GLU N . 25640 1 1023 . 1 1 93 93 ASP H H 1 8.177 0.01 . 1 . . . A 93 ASP H . 25640 1 1024 . 1 1 93 93 ASP HA H 1 4.454 0.01 . 1 . . . A 93 ASP HA . 25640 1 1025 . 1 1 93 93 ASP HB2 H 1 2.371 0.01 . 1 . . . A 93 ASP HB2 . 25640 1 1026 . 1 1 93 93 ASP HB3 H 1 2.371 0.01 . 1 . . . A 93 ASP HB3 . 25640 1 1027 . 1 1 93 93 ASP C C 13 177.791 0.01 . 1 . . . A 93 ASP C . 25640 1 1028 . 1 1 93 93 ASP CA C 13 58.371 0.01 . 1 . . . A 93 ASP CA . 25640 1 1029 . 1 1 93 93 ASP CB C 13 39.567 0.01 . 1 . . . A 93 ASP CB . 25640 1 1030 . 1 1 93 93 ASP N N 15 123.093 0.01 . 1 . . . A 93 ASP N . 25640 1 1031 . 1 1 94 94 LEU H H 1 7.942 0.01 . 1 . . . A 94 LEU H . 25640 1 1032 . 1 1 94 94 LEU HA H 1 3.772 0.01 . 1 . . . A 94 LEU HA . 25640 1 1033 . 1 1 94 94 LEU HB2 H 1 1.411 0.01 . 2 . . . A 94 LEU HB2 . 25640 1 1034 . 1 1 94 94 LEU HB3 H 1 1.027 0.01 . 2 . . . A 94 LEU HB3 . 25640 1 1035 . 1 1 94 94 LEU HG H 1 0.628 0.01 . 1 . . . A 94 LEU HG . 25640 1 1036 . 1 1 94 94 LEU HD11 H 1 0.562 0.01 . 1 . . . A 94 LEU HD11 . 25640 1 1037 . 1 1 94 94 LEU HD12 H 1 0.562 0.01 . 1 . . . A 94 LEU HD12 . 25640 1 1038 . 1 1 94 94 LEU HD13 H 1 0.562 0.01 . 1 . . . A 94 LEU HD13 . 25640 1 1039 . 1 1 94 94 LEU HD21 H 1 -0.304 0.01 . 1 . . . A 94 LEU HD21 . 25640 1 1040 . 1 1 94 94 LEU HD22 H 1 -0.304 0.01 . 1 . . . A 94 LEU HD22 . 25640 1 1041 . 1 1 94 94 LEU HD23 H 1 -0.304 0.01 . 1 . . . A 94 LEU HD23 . 25640 1 1042 . 1 1 94 94 LEU C C 13 178.413 0.01 . 1 . . . A 94 LEU C . 25640 1 1043 . 1 1 94 94 LEU CA C 13 58.472 0.01 . 1 . . . A 94 LEU CA . 25640 1 1044 . 1 1 94 94 LEU CB C 13 41.515 0.01 . 1 . . . A 94 LEU CB . 25640 1 1045 . 1 1 94 94 LEU CD1 C 13 23.937 0.01 . 1 . . . A 94 LEU CD1 . 25640 1 1046 . 1 1 94 94 LEU CD2 C 13 27.599 0.01 . 1 . . . A 94 LEU CD2 . 25640 1 1047 . 1 1 94 94 LEU N N 15 121.052 0.01 . 1 . . . A 94 LEU N . 25640 1 1048 . 1 1 95 95 ILE H H 1 8.388 0.01 . 1 . . . A 95 ILE H . 25640 1 1049 . 1 1 95 95 ILE HA H 1 3.07 0.01 . 1 . . . A 95 ILE HA . 25640 1 1050 . 1 1 95 95 ILE HB H 1 1.622 0.01 . 1 . . . A 95 ILE HB . 25640 1 1051 . 1 1 95 95 ILE HG12 H 1 0.749 0.01 . 1 . . . A 95 ILE HG12 . 25640 1 1052 . 1 1 95 95 ILE HG21 H 1 0.797 0.01 . 1 . . . A 95 ILE HG21 . 25640 1 1053 . 1 1 95 95 ILE HG22 H 1 0.797 0.01 . 1 . . . A 95 ILE HG22 . 25640 1 1054 . 1 1 95 95 ILE HG23 H 1 0.797 0.01 . 1 . . . A 95 ILE HG23 . 25640 1 1055 . 1 1 95 95 ILE HD11 H 1 0.395 0.01 . 1 . . . A 95 ILE HD11 . 25640 1 1056 . 1 1 95 95 ILE HD12 H 1 0.395 0.01 . 1 . . . A 95 ILE HD12 . 25640 1 1057 . 1 1 95 95 ILE HD13 H 1 0.395 0.01 . 1 . . . A 95 ILE HD13 . 25640 1 1058 . 1 1 95 95 ILE C C 13 176.377 0.01 . 1 . . . A 95 ILE C . 25640 1 1059 . 1 1 95 95 ILE CA C 13 66.087 0.01 . 1 . . . A 95 ILE CA . 25640 1 1060 . 1 1 95 95 ILE CB C 13 37.798 0.01 . 1 . . . A 95 ILE CB . 25640 1 1061 . 1 1 95 95 ILE CG1 C 13 31.658 0.01 . 1 . . . A 95 ILE CG1 . 25640 1 1062 . 1 1 95 95 ILE CG2 C 13 18.159 0.01 . 1 . . . A 95 ILE CG2 . 25640 1 1063 . 1 1 95 95 ILE CD1 C 13 14.701 0.01 . 1 . . . A 95 ILE CD1 . 25640 1 1064 . 1 1 95 95 ILE N N 15 119.807 0.01 . 1 . . . A 95 ILE N . 25640 1 1065 . 1 1 96 96 ALA H H 1 7.768 0.01 . 1 . . . A 96 ALA H . 25640 1 1066 . 1 1 96 96 ALA HA H 1 3.891 0.01 . 1 . . . A 96 ALA HA . 25640 1 1067 . 1 1 96 96 ALA HB1 H 1 1.211 0.01 . 1 . . . A 96 ALA HB1 . 25640 1 1068 . 1 1 96 96 ALA HB2 H 1 1.211 0.01 . 1 . . . A 96 ALA HB2 . 25640 1 1069 . 1 1 96 96 ALA HB3 H 1 1.211 0.01 . 1 . . . A 96 ALA HB3 . 25640 1 1070 . 1 1 96 96 ALA C C 13 180.944 0.01 . 1 . . . A 96 ALA C . 25640 1 1071 . 1 1 96 96 ALA CA C 13 55.411 0.01 . 1 . . . A 96 ALA CA . 25640 1 1072 . 1 1 96 96 ALA CB C 13 17.6 0.01 . 1 . . . A 96 ALA CB . 25640 1 1073 . 1 1 96 96 ALA N N 15 123.152 0.01 . 1 . . . A 96 ALA N . 25640 1 1074 . 1 1 97 97 TYR H H 1 7.909 0.01 . 1 . . . A 97 TYR H . 25640 1 1075 . 1 1 97 97 TYR HA H 1 4.124 0.01 . 1 . . . A 97 TYR HA . 25640 1 1076 . 1 1 97 97 TYR HB2 H 1 3.506 0.01 . 2 . . . A 97 TYR HB2 . 25640 1 1077 . 1 1 97 97 TYR HB3 H 1 2.757 0.01 . 2 . . . A 97 TYR HB3 . 25640 1 1078 . 1 1 97 97 TYR HD1 H 1 6.465 0.01 . 1 . . . A 97 TYR HD1 . 25640 1 1079 . 1 1 97 97 TYR HD2 H 1 7.162 0.01 . 1 . . . A 97 TYR HD2 . 25640 1 1080 . 1 1 97 97 TYR C C 13 176.502 0.01 . 1 . . . A 97 TYR C . 25640 1 1081 . 1 1 97 97 TYR CA C 13 62.043 0.01 . 1 . . . A 97 TYR CA . 25640 1 1082 . 1 1 97 97 TYR CB C 13 37.649 0.01 . 1 . . . A 97 TYR CB . 25640 1 1083 . 1 1 97 97 TYR N N 15 118.271 0.01 . 1 . . . A 97 TYR N . 25640 1 1084 . 1 1 98 98 LEU H H 1 8.706 0.01 . 1 . . . A 98 LEU H . 25640 1 1085 . 1 1 98 98 LEU HA H 1 3.317 0.01 . 1 . . . A 98 LEU HA . 25640 1 1086 . 1 1 98 98 LEU HB2 H 1 1.773 0.01 . 1 . . . A 98 LEU HB2 . 25640 1 1087 . 1 1 98 98 LEU HB3 H 1 1.773 0.01 . 1 . . . A 98 LEU HB3 . 25640 1 1088 . 1 1 98 98 LEU HG H 1 1.022 0.01 . 1 . . . A 98 LEU HG . 25640 1 1089 . 1 1 98 98 LEU HD11 H 1 -0.166 0.01 . 1 . . . A 98 LEU HD11 . 25640 1 1090 . 1 1 98 98 LEU HD12 H 1 -0.166 0.01 . 1 . . . A 98 LEU HD12 . 25640 1 1091 . 1 1 98 98 LEU HD13 H 1 -0.166 0.01 . 1 . . . A 98 LEU HD13 . 25640 1 1092 . 1 1 98 98 LEU HD21 H 1 0.424 0.01 . 1 . . . A 98 LEU HD21 . 25640 1 1093 . 1 1 98 98 LEU HD22 H 1 0.424 0.01 . 1 . . . A 98 LEU HD22 . 25640 1 1094 . 1 1 98 98 LEU HD23 H 1 0.424 0.01 . 1 . . . A 98 LEU HD23 . 25640 1 1095 . 1 1 98 98 LEU C C 13 179.347 0.01 . 1 . . . A 98 LEU C . 25640 1 1096 . 1 1 98 98 LEU CA C 13 57.975 0.01 . 1 . . . A 98 LEU CA . 25640 1 1097 . 1 1 98 98 LEU CB C 13 42.1 0.01 . 1 . . . A 98 LEU CB . 25640 1 1098 . 1 1 98 98 LEU CD1 C 13 25.262 0.01 . 1 . . . A 98 LEU CD1 . 25640 1 1099 . 1 1 98 98 LEU CD2 C 13 23.224 0.01 . 1 . . . A 98 LEU CD2 . 25640 1 1100 . 1 1 98 98 LEU N N 15 119.198 0.01 . 1 . . . A 98 LEU N . 25640 1 1101 . 1 1 99 99 LYS H H 1 8.801 0.01 . 1 . . . A 99 LYS H . 25640 1 1102 . 1 1 99 99 LYS HA H 1 2.469 0.01 . 1 . . . A 99 LYS HA . 25640 1 1103 . 1 1 99 99 LYS HB2 H 1 1.434 0.01 . 1 . . . A 99 LYS HB2 . 25640 1 1104 . 1 1 99 99 LYS HB3 H 1 1.434 0.01 . 1 . . . A 99 LYS HB3 . 25640 1 1105 . 1 1 99 99 LYS HG2 H 1 1.116 0.01 . 1 . . . A 99 LYS HG2 . 25640 1 1106 . 1 1 99 99 LYS HG3 H 1 1.116 0.01 . 1 . . . A 99 LYS HG3 . 25640 1 1107 . 1 1 99 99 LYS HD2 H 1 0.163 0.01 . 1 . . . A 99 LYS HD2 . 25640 1 1108 . 1 1 99 99 LYS HD3 H 1 0.163 0.01 . 1 . . . A 99 LYS HD3 . 25640 1 1109 . 1 1 99 99 LYS HE2 H 1 0.709 0.01 . 1 . . . A 99 LYS HE2 . 25640 1 1110 . 1 1 99 99 LYS HE3 H 1 0.709 0.01 . 1 . . . A 99 LYS HE3 . 25640 1 1111 . 1 1 99 99 LYS C C 13 177.135 0.01 . 1 . . . A 99 LYS C . 25640 1 1112 . 1 1 99 99 LYS CA C 13 59.569 0.01 . 1 . . . A 99 LYS CA . 25640 1 1113 . 1 1 99 99 LYS CB C 13 32.273 0.01 . 1 . . . A 99 LYS CB . 25640 1 1114 . 1 1 99 99 LYS CG C 13 24.869 0.01 . 1 . . . A 99 LYS CG . 25640 1 1115 . 1 1 99 99 LYS CD C 13 29.64 0.01 . 1 . . . A 99 LYS CD . 25640 1 1116 . 1 1 99 99 LYS CE C 13 42.282 0.01 . 1 . . . A 99 LYS CE . 25640 1 1117 . 1 1 99 99 LYS N N 15 124.16 0.01 . 1 . . . A 99 LYS N . 25640 1 1118 . 1 1 100 100 LYS H H 1 6.728 0.01 . 1 . . . A 100 LYS H . 25640 1 1119 . 1 1 100 100 LYS HA H 1 4.058 0.01 . 1 . . . A 100 LYS HA . 25640 1 1120 . 1 1 100 100 LYS HB2 H 1 1.708 0.01 . 1 . . . A 100 LYS HB2 . 25640 1 1121 . 1 1 100 100 LYS HB3 H 1 1.708 0.01 . 1 . . . A 100 LYS HB3 . 25640 1 1122 . 1 1 100 100 LYS HG2 H 1 1.279 0.01 . 1 . . . A 100 LYS HG2 . 25640 1 1123 . 1 1 100 100 LYS HG3 H 1 1.279 0.01 . 1 . . . A 100 LYS HG3 . 25640 1 1124 . 1 1 100 100 LYS HD2 H 1 1.648 0.01 . 1 . . . A 100 LYS HD2 . 25640 1 1125 . 1 1 100 100 LYS HD3 H 1 1.648 0.01 . 1 . . . A 100 LYS HD3 . 25640 1 1126 . 1 1 100 100 LYS HE2 H 1 2.992 0.01 . 1 . . . A 100 LYS HE2 . 25640 1 1127 . 1 1 100 100 LYS HE3 H 1 2.992 0.01 . 1 . . . A 100 LYS HE3 . 25640 1 1128 . 1 1 100 100 LYS C C 13 178.925 0.01 . 1 . . . A 100 LYS C . 25640 1 1129 . 1 1 100 100 LYS CA C 13 58.206 0.01 . 1 . . . A 100 LYS CA . 25640 1 1130 . 1 1 100 100 LYS CB C 13 33.716 0.01 . 1 . . . A 100 LYS CB . 25640 1 1131 . 1 1 100 100 LYS CG C 13 24.799 0.01 . 1 . . . A 100 LYS CG . 25640 1 1132 . 1 1 100 100 LYS CD C 13 30.075 0.01 . 1 . . . A 100 LYS CD . 25640 1 1133 . 1 1 100 100 LYS CE C 13 42.435 0.01 . 1 . . . A 100 LYS CE . 25640 1 1134 . 1 1 100 100 LYS N N 15 117.416 0.01 . 1 . . . A 100 LYS N . 25640 1 1135 . 1 1 101 101 ALA H H 1 8.6 0.01 . 1 . . . A 101 ALA H . 25640 1 1136 . 1 1 101 101 ALA HA H 1 4.017 0.01 . 1 . . . A 101 ALA HA . 25640 1 1137 . 1 1 101 101 ALA HB1 H 1 0.734 0.01 . 1 . . . A 101 ALA HB1 . 25640 1 1138 . 1 1 101 101 ALA HB2 H 1 0.734 0.01 . 1 . . . A 101 ALA HB2 . 25640 1 1139 . 1 1 101 101 ALA HB3 H 1 0.734 0.01 . 1 . . . A 101 ALA HB3 . 25640 1 1140 . 1 1 101 101 ALA C C 13 180.023 0.01 . 1 . . . A 101 ALA C . 25640 1 1141 . 1 1 101 101 ALA CA C 13 55.191 0.01 . 1 . . . A 101 ALA CA . 25640 1 1142 . 1 1 101 101 ALA CB C 13 19.281 0.01 . 1 . . . A 101 ALA CB . 25640 1 1143 . 1 1 101 101 ALA N N 15 119.942 0.01 . 1 . . . A 101 ALA N . 25640 1 1144 . 1 1 102 102 THR H H 1 7.874 0.01 . 1 . . . A 102 THR H . 25640 1 1145 . 1 1 102 102 THR HA H 1 4.58 0.01 . 1 . . . A 102 THR HA . 25640 1 1146 . 1 1 102 102 THR HB H 1 4.848 0.01 . 1 . . . A 102 THR HB . 25640 1 1147 . 1 1 102 102 THR HG21 H 1 1.255 0.01 . 1 . . . A 102 THR HG21 . 25640 1 1148 . 1 1 102 102 THR HG22 H 1 1.255 0.01 . 1 . . . A 102 THR HG22 . 25640 1 1149 . 1 1 102 102 THR HG23 H 1 1.255 0.01 . 1 . . . A 102 THR HG23 . 25640 1 1150 . 1 1 102 102 THR C C 13 173.419 0.01 . 1 . . . A 102 THR C . 25640 1 1151 . 1 1 102 102 THR CA C 13 62.434 0.01 . 1 . . . A 102 THR CA . 25640 1 1152 . 1 1 102 102 THR CB C 13 69.7 0.01 . 1 . . . A 102 THR CB . 25640 1 1153 . 1 1 102 102 THR CG2 C 13 22.93 0.01 . 1 . . . A 102 THR CG2 . 25640 1 1154 . 1 1 102 102 THR N N 15 102.435 0.01 . 1 . . . A 102 THR N . 25640 1 1155 . 1 1 103 103 ASN H H 1 7.11 0.01 . 1 . . . A 103 ASN H . 25640 1 1156 . 1 1 103 103 ASN HA H 1 4.922 0.01 . 1 . . . A 103 ASN HA . 25640 1 1157 . 1 1 103 103 ASN HB2 H 1 2.823 0.01 . 2 . . . A 103 ASN HB2 . 25640 1 1158 . 1 1 103 103 ASN HB3 H 1 2.523 0.01 . 2 . . . A 103 ASN HB3 . 25640 1 1159 . 1 1 103 103 ASN HD21 H 1 6.42 0.01 . 2 . . . A 103 ASN HD21 . 25640 1 1160 . 1 1 103 103 ASN HD22 H 1 7.894 0.01 . 2 . . . A 103 ASN HD22 . 25640 1 1161 . 1 1 103 103 ASN C C 13 174.247 0.01 . 1 . . . A 103 ASN C . 25640 1 1162 . 1 1 103 103 ASN CA C 13 53.053 0.01 . 1 . . . A 103 ASN CA . 25640 1 1163 . 1 1 103 103 ASN CB C 13 42.095 0.01 . 1 . . . A 103 ASN CB . 25640 1 1164 . 1 1 103 103 ASN N N 15 119.206 0.01 . 1 . . . A 103 ASN N . 25640 1 1165 . 1 1 103 103 ASN ND2 N 15 114.494 0.01 . 1 . . . A 103 ASN ND2 . 25640 1 1166 . 1 1 104 104 GLU H H 1 7.405 0.01 . 1 . . . A 104 GLU H . 25640 1 1167 . 1 1 104 104 GLU HA H 1 4.293 0.01 . 1 . . . A 104 GLU HA . 25640 1 1168 . 1 1 104 104 GLU HB2 H 1 2.059 0.01 . 1 . . . A 104 GLU HB2 . 25640 1 1169 . 1 1 104 104 GLU HB3 H 1 2.059 0.01 . 1 . . . A 104 GLU HB3 . 25640 1 1170 . 1 1 104 104 GLU HG2 H 1 2.364 0.01 . 1 . . . A 104 GLU HG2 . 25640 1 1171 . 1 1 104 104 GLU HG3 H 1 2.364 0.01 . 1 . . . A 104 GLU HG3 . 25640 1 1172 . 1 1 104 104 GLU CA C 13 58.374 0.01 . 1 . . . A 104 GLU CA . 25640 1 1173 . 1 1 104 104 GLU CB C 13 31.514 0.01 . 1 . . . A 104 GLU CB . 25640 1 1174 . 1 1 104 104 GLU CG C 13 36.896 0.01 . 1 . . . A 104 GLU CG . 25640 1 1175 . 1 1 104 104 GLU N N 15 125.446 0.01 . 1 . . . A 104 GLU N . 25640 1 1176 . 1 1 105 105 HEC HAA2 H 1 11.408 0.01 . 1 . . . A 201 HEC HAA2 . 25640 1 1177 . 1 1 105 105 HEC HAD2 H 1 -1.489 0.01 . 1 . . . A 201 HEC HAD2 . 25640 1 1178 . 1 1 105 105 HEC HBA1 H 1 1.762 0.01 . 2 . . . A 201 HEC HBA1 . 25640 1 1179 . 1 1 105 105 HEC HBA2 H 1 -0.381 0.01 . 2 . . . A 201 HEC HBA2 . 25640 1 1180 . 1 1 105 105 HEC HBB1 H 1 -2.462 0.01 . 1 . . . A 201 HEC HBB1 . 25640 1 1181 . 1 1 105 105 HEC HBB2 H 1 -2.462 0.01 . 1 . . . A 201 HEC HBB2 . 25640 1 1182 . 1 1 105 105 HEC HBD1 H 1 1.102 0.01 . 2 . . . A 201 HEC HBD1 . 25640 1 1183 . 1 1 105 105 HEC HHB H 1 -0.867 0.01 . 1 . . . A 201 HEC HHB . 25640 1 1184 . 1 1 105 105 HEC HHD H 1 -0.638 0.01 . 1 . . . A 201 HEC HHD . 25640 1 1185 . 1 1 105 105 HEC HMA1 H 1 35.205 0.01 . 1 . . . A 201 HEC HMA1 . 25640 1 1186 . 1 1 105 105 HEC HMA2 H 1 35.205 0.01 . 1 . . . A 201 HEC HMA2 . 25640 1 1187 . 1 1 105 105 HEC HMA3 H 1 35.205 0.01 . 1 . . . A 201 HEC HMA3 . 25640 1 1188 . 1 1 105 105 HEC HMB1 H 1 6.942 0.01 . 1 . . . A 201 HEC HMB1 . 25640 1 1189 . 1 1 105 105 HEC HMB2 H 1 6.942 0.01 . 1 . . . A 201 HEC HMB2 . 25640 1 1190 . 1 1 105 105 HEC HMB3 H 1 6.942 0.01 . 1 . . . A 201 HEC HMB3 . 25640 1 1191 . 1 1 105 105 HEC HMC1 H 1 33.734 0.01 . 1 . . . A 201 HEC HMC1 . 25640 1 1192 . 1 1 105 105 HEC HMC2 H 1 33.734 0.01 . 1 . . . A 201 HEC HMC2 . 25640 1 1193 . 1 1 105 105 HEC HMC3 H 1 33.734 0.01 . 1 . . . A 201 HEC HMC3 . 25640 1 1194 . 1 1 105 105 HEC HMD1 H 1 9.913 0.01 . 1 . . . A 201 HEC HMD1 . 25640 1 1195 . 1 1 105 105 HEC HMD2 H 1 9.913 0.01 . 1 . . . A 201 HEC HMD2 . 25640 1 1196 . 1 1 105 105 HEC HMD3 H 1 9.913 0.01 . 1 . . . A 201 HEC HMD3 . 25640 1 stop_ save_