data_4578 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4578 _Entry.Title ; 1H, 13C and 15N NMR Assignment of the Hyperstable Quintuple Mutant of Pseudomonas aeruginosa Cytochrome c-551. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-01-28 _Entry.Accession_date 2000-01-28 _Entry.Last_release_date 2000-11-29 _Entry.Original_release_date 2000-11-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Jun Hasegawa . . . 4578 2 Yoshihiro Sambongi . . . 4578 3 Yuji Kobayashi . . . 4578 4 Yasuo Igarashi . . . 4578 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4578 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 351 4578 '15N chemical shifts' 88 4578 '1H chemical shifts' 531 4578 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2000-11-29 2000-01-28 original author . 4578 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4578 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10918067 _Citation.Full_citation . _Citation.Title ; Selected Mutations in a Mesophilic Cytochrome c Confer the Stability of a Thermophilic Counterpart ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 275 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 37824 _Citation.Page_last 37828 _Citation.Year 2000 _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.Entry_ID _Citation_author.Citation_ID 1 Jun Hasegawa . . . 4578 1 2 Susumu Uchiyama . . . 4578 1 3 Tanimoto Yuko . . . 4578 1 4 Mizutani Masayuki . . . 4578 1 5 Kobayashi Yuji . . . 4578 1 6 Sambongi Yoshihiro . . . 4578 1 7 Yasuo Igarashi . . . 4578 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'cytochrome c' 4578 1 heme 4578 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Cyt_c551 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Cyt_c551 _Assembly.Entry_ID 4578 _Assembly.ID 1 _Assembly.Name 'Pseudomonas aeruginosa cytochrome c-551' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4578 1 stop_ 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 'Cyt c551' 1 $Cyt_c551 . . . native . . . . . 4578 1 2 'heme c' 2 $HEC . . . native . . . . . 4578 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 thioether single . 1 . 1 CYS 12 12 SG . 2 . 2 HEC 1 1 CAB . . . . . . . . . . 4578 1 2 thioether single . 1 . 1 CYS 15 15 SG . 2 . 2 HEC 1 1 CAC . . . . . . . . . . 4578 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1DVV . 'A Chain A, Solution Structure Of The Quintuple Mutant Of Cytochrome C- 551 From Pseudomonas Aeruginosa' . . . . 4578 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Cyt c551' abbreviation 4578 1 'Pseudomonas aeruginosa cytochrome c-551' system 4578 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron transfer' 4578 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Cyt_c551 _Entity.Sf_category entity _Entity.Sf_framecode Cyt_c551 _Entity.Entry_ID 4578 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Psedomonas aeruginosa cytochrome c-551' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; EDPEVLAKNKGCMACHAIDT KMVGPAYKDVAAKYAGQAGA EAYLAQRIKNGSQGVWGPIP MPPNAVSDDEAQTLAKWILS QK ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no PDB 1DVV . "Solution Structure Of The Quintuple Mutant Of Cytochrome C- 551 From Pseudomonas Aeruginosa" . . . . . 100.00 82 100.00 100.00 4.50e-52 . . . . 4578 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Cyt c551' abbreviation 4578 1 F7A/V13M/F34Y/E43Y/V78I variant 4578 1 'Psedomonas aeruginosa cytochrome c-551' common 4578 1 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 . GLU . 4578 1 2 . ASP . 4578 1 3 . PRO . 4578 1 4 . GLU . 4578 1 5 . VAL . 4578 1 6 . LEU . 4578 1 7 . ALA . 4578 1 8 . LYS . 4578 1 9 . ASN . 4578 1 10 . LYS . 4578 1 11 . GLY . 4578 1 12 . CYS . 4578 1 13 . MET . 4578 1 14 . ALA . 4578 1 15 . CYS . 4578 1 16 . HIS . 4578 1 17 . ALA . 4578 1 18 . ILE . 4578 1 19 . ASP . 4578 1 20 . THR . 4578 1 21 . LYS . 4578 1 22 . MET . 4578 1 23 . VAL . 4578 1 24 . GLY . 4578 1 25 . PRO . 4578 1 26 . ALA . 4578 1 27 . TYR . 4578 1 28 . LYS . 4578 1 29 . ASP . 4578 1 30 . VAL . 4578 1 31 . ALA . 4578 1 32 . ALA . 4578 1 33 . LYS . 4578 1 34 . TYR . 4578 1 35 . ALA . 4578 1 36 . GLY . 4578 1 37 . GLN . 4578 1 38 . ALA . 4578 1 39 . GLY . 4578 1 40 . ALA . 4578 1 41 . GLU . 4578 1 42 . ALA . 4578 1 43 . TYR . 4578 1 44 . LEU . 4578 1 45 . ALA . 4578 1 46 . GLN . 4578 1 47 . ARG . 4578 1 48 . ILE . 4578 1 49 . LYS . 4578 1 50 . ASN . 4578 1 51 . GLY . 4578 1 52 . SER . 4578 1 53 . GLN . 4578 1 54 . GLY . 4578 1 55 . VAL . 4578 1 56 . TRP . 4578 1 57 . GLY . 4578 1 58 . PRO . 4578 1 59 . ILE . 4578 1 60 . PRO . 4578 1 61 . MET . 4578 1 62 . PRO . 4578 1 63 . PRO . 4578 1 64 . ASN . 4578 1 65 . ALA . 4578 1 66 . VAL . 4578 1 67 . SER . 4578 1 68 . ASP . 4578 1 69 . ASP . 4578 1 70 . GLU . 4578 1 71 . ALA . 4578 1 72 . GLN . 4578 1 73 . THR . 4578 1 74 . LEU . 4578 1 75 . ALA . 4578 1 76 . LYS . 4578 1 77 . TRP . 4578 1 78 . ILE . 4578 1 79 . LEU . 4578 1 80 . SER . 4578 1 81 . GLN . 4578 1 82 . LYS . 4578 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 . GLU 1 1 4578 1 . ASP 2 2 4578 1 . PRO 3 3 4578 1 . GLU 4 4 4578 1 . VAL 5 5 4578 1 . LEU 6 6 4578 1 . ALA 7 7 4578 1 . LYS 8 8 4578 1 . ASN 9 9 4578 1 . LYS 10 10 4578 1 . GLY 11 11 4578 1 . CYS 12 12 4578 1 . MET 13 13 4578 1 . ALA 14 14 4578 1 . CYS 15 15 4578 1 . HIS 16 16 4578 1 . ALA 17 17 4578 1 . ILE 18 18 4578 1 . ASP 19 19 4578 1 . THR 20 20 4578 1 . LYS 21 21 4578 1 . MET 22 22 4578 1 . VAL 23 23 4578 1 . GLY 24 24 4578 1 . PRO 25 25 4578 1 . ALA 26 26 4578 1 . TYR 27 27 4578 1 . LYS 28 28 4578 1 . ASP 29 29 4578 1 . VAL 30 30 4578 1 . ALA 31 31 4578 1 . ALA 32 32 4578 1 . LYS 33 33 4578 1 . TYR 34 34 4578 1 . ALA 35 35 4578 1 . GLY 36 36 4578 1 . GLN 37 37 4578 1 . ALA 38 38 4578 1 . GLY 39 39 4578 1 . ALA 40 40 4578 1 . GLU 41 41 4578 1 . ALA 42 42 4578 1 . TYR 43 43 4578 1 . LEU 44 44 4578 1 . ALA 45 45 4578 1 . GLN 46 46 4578 1 . ARG 47 47 4578 1 . ILE 48 48 4578 1 . LYS 49 49 4578 1 . ASN 50 50 4578 1 . GLY 51 51 4578 1 . SER 52 52 4578 1 . GLN 53 53 4578 1 . GLY 54 54 4578 1 . VAL 55 55 4578 1 . TRP 56 56 4578 1 . GLY 57 57 4578 1 . PRO 58 58 4578 1 . ILE 59 59 4578 1 . PRO 60 60 4578 1 . MET 61 61 4578 1 . PRO 62 62 4578 1 . PRO 63 63 4578 1 . ASN 64 64 4578 1 . ALA 65 65 4578 1 . VAL 66 66 4578 1 . SER 67 67 4578 1 . ASP 68 68 4578 1 . ASP 69 69 4578 1 . GLU 70 70 4578 1 . ALA 71 71 4578 1 . GLN 72 72 4578 1 . THR 73 73 4578 1 . LEU 74 74 4578 1 . ALA 75 75 4578 1 . LYS 76 76 4578 1 . TRP 77 77 4578 1 . ILE 78 78 4578 1 . LEU 79 79 4578 1 . SER 80 80 4578 1 . GLN 81 81 4578 1 . LYS 82 82 4578 1 stop_ save_ save_HEC _Entity.Sf_category entity _Entity.Sf_framecode HEC _Entity.Entry_ID 4578 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEC _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _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 . _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 . HEC . 4578 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 4578 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Cyt_c551 . 287 organism . 'Pseudomonas aeruginosa' 'Pseudomonas aeruginosa' . . Bacteria . Pseudomonas aeruginosa . . . . . . . . . . . . periplasm . . . . . . . . 4578 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 4578 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Cyt_c551 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli JCB7120 . . . . . . . . . . . . plasmid . . pKK223-3 . . . ; The host-vector system used was extremely efficient in the case of cytochrome c. ; . . 4578 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC _Chem_comp.Entry_ID 4578 _Chem_comp.ID HEC _Chem_comp.Provenance . _Chem_comp.Name 'HEME C' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 14:13:51 2011 ; _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 4578 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 4578 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 4578 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 4578 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 4578 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 4578 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 4578 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 4578 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 . . N 0 . . . . no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 4578 HEC CHA . CHA . . C . . N 0 . . . . no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 4578 HEC CHB . CHB . . C . . N 0 . . . . no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 4578 HEC CHC . CHC . . C . . N 0 . . . . no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 4578 HEC CHD . CHD . . C . . N 0 . . . . no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 4578 HEC NA . NA . . N . . N 0 . . . . yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 4578 HEC C1A . C1A . . C . . N 0 . . . . yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 4578 HEC C2A . C2A . . C . . N 0 . . . . yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 4578 HEC C3A . C3A . . C . . N 0 . . . . yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 4578 HEC C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 4578 HEC CMA . CMA . . C . . N 0 . . . . no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 4578 HEC CAA . CAA . . C . . N 0 . . . . no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 4578 HEC CBA . CBA . . C . . N 0 . . . . no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 4578 HEC CGA . CGA . . C . . N 0 . . . . no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 4578 HEC O1A . O1A . . O . . N 0 . . . . no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 4578 HEC O2A . O2A . . O . . N 0 . . . . no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 4578 HEC NB . NB . . N . . N 0 . . . . yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 4578 HEC C1B . C1B . . C . . N 0 . . . . yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 4578 HEC C2B . C2B . . C . . N 0 . . . . yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 4578 HEC C3B . C3B . . C . . N 0 . . . . yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 4578 HEC C4B . C4B . . C . . N 0 . . . . yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 4578 HEC CMB . CMB . . C . . N 0 . . . . no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 4578 HEC CAB . CAB . . C . . N 0 . . . . no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 4578 HEC CBB . CBB . . C . . N 0 . . . . no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 4578 HEC NC . NC . . N . . N 0 . . . . yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 4578 HEC C1C . C1C . . C . . N 0 . . . . yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 4578 HEC C2C . C2C . . C . . N 0 . . . . yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 4578 HEC C3C . C3C . . C . . N 0 . . . . yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 4578 HEC C4C . C4C . . C . . N 0 . . . . yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 4578 HEC CMC . CMC . . C . . N 0 . . . . no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 4578 HEC CAC . CAC . . C . . N 0 . . . . no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 4578 HEC CBC . CBC . . C . . N 0 . . . . no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 4578 HEC ND . ND . . N . . N 0 . . . . yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 4578 HEC C1D . C1D . . C . . N 0 . . . . yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 4578 HEC C2D . C2D . . C . . N 0 . . . . yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 4578 HEC C3D . C3D . . C . . N 0 . . . . yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 4578 HEC C4D . C4D . . C . . N 0 . . . . yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 4578 HEC CMD . CMD . . C . . N 0 . . . . no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 4578 HEC CAD . CAD . . C . . N 0 . . . . no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 4578 HEC CBD . CBD . . C . . N 0 . . . . no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 4578 HEC CGD . CGD . . C . . N 0 . . . . no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 4578 HEC O1D . O1D . . O . . N 0 . . . . no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 4578 HEC O2D . O2D . . O . . N 0 . . . . no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 4578 HEC HHA . HHA . . H . . N 0 . . . . no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 4578 HEC HHB . HHB . . H . . N 0 . . . . no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 4578 HEC HHC . HHC . . H . . N 0 . . . . no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 4578 HEC HHD . HHD . . H . . N 0 . . . . no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 4578 HEC HMA1 . HMA1 . . H . . N 0 . . . . no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 4578 HEC HMA2 . HMA2 . . H . . N 0 . . . . no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 4578 HEC HMA3 . HMA3 . . H . . N 0 . . . . no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 4578 HEC HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 4578 HEC HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 4578 HEC HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 4578 HEC HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 4578 HEC H2A . H2A . . H . . N 0 . . . . no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 4578 HEC HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 4578 HEC HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 4578 HEC HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 4578 HEC HAB . HAB . . H . . N 0 . . . . no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 4578 HEC HBB1 . HBB1 . . H . . N 0 . . . . no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 4578 HEC HBB2 . HBB2 . . H . . N 0 . . . . no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 4578 HEC HBB3 . HBB3 . . H . . N 0 . . . . no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 4578 HEC HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 4578 HEC HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 4578 HEC HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 4578 HEC HAC . HAC . . H . . N 0 . . . . no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 4578 HEC HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 4578 HEC HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 4578 HEC HBC3 . HBC3 . . H . . N 0 . . . . no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 4578 HEC HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 4578 HEC HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 4578 HEC HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 4578 HEC HAD1 . HAD1 . . H . . N 0 . . . . no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 4578 HEC HAD2 . HAD2 . . H . . N 0 . . . . no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 4578 HEC HBD1 . HBD1 . . H . . N 0 . . . . no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 4578 HEC HBD2 . HBD2 . . H . . N 0 . . . . no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 4578 HEC H2D . H2D . . H . . N 0 . . . . no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 4578 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 . 4578 HEC 2 . SING FE NB no N 2 . 4578 HEC 3 . SING FE NC no N 3 . 4578 HEC 4 . SING FE ND no N 4 . 4578 HEC 5 . DOUB CHA C1A no N 5 . 4578 HEC 6 . SING CHA C4D no N 6 . 4578 HEC 7 . SING CHA HHA no N 7 . 4578 HEC 8 . DOUB CHB C4A no N 8 . 4578 HEC 9 . SING CHB C1B no N 9 . 4578 HEC 10 . SING CHB HHB no N 10 . 4578 HEC 11 . DOUB CHC C4B no N 11 . 4578 HEC 12 . SING CHC C1C no N 12 . 4578 HEC 13 . SING CHC HHC no N 13 . 4578 HEC 14 . DOUB CHD C4C no N 14 . 4578 HEC 15 . SING CHD C1D no N 15 . 4578 HEC 16 . SING CHD HHD no N 16 . 4578 HEC 17 . SING NA C1A yes N 17 . 4578 HEC 18 . SING NA C4A yes N 18 . 4578 HEC 19 . SING C1A C2A yes N 19 . 4578 HEC 20 . DOUB C2A C3A yes N 20 . 4578 HEC 21 . SING C2A CAA no N 21 . 4578 HEC 22 . SING C3A C4A yes N 22 . 4578 HEC 23 . SING C3A CMA no N 23 . 4578 HEC 24 . SING CMA HMA1 no N 24 . 4578 HEC 25 . SING CMA HMA2 no N 25 . 4578 HEC 26 . SING CMA HMA3 no N 26 . 4578 HEC 27 . SING CAA CBA no N 27 . 4578 HEC 28 . SING CAA HAA1 no N 28 . 4578 HEC 29 . SING CAA HAA2 no N 29 . 4578 HEC 30 . SING CBA CGA no N 30 . 4578 HEC 31 . SING CBA HBA1 no N 31 . 4578 HEC 32 . SING CBA HBA2 no N 32 . 4578 HEC 33 . DOUB CGA O1A no N 33 . 4578 HEC 34 . SING CGA O2A no N 34 . 4578 HEC 35 . SING O2A H2A no N 35 . 4578 HEC 36 . SING NB C1B yes N 36 . 4578 HEC 37 . SING NB C4B yes N 37 . 4578 HEC 38 . DOUB C1B C2B yes N 38 . 4578 HEC 39 . SING C2B C3B yes N 39 . 4578 HEC 40 . SING C2B CMB no N 40 . 4578 HEC 41 . SING C3B C4B yes N 41 . 4578 HEC 42 . DOUB C3B CAB no E 42 . 4578 HEC 43 . SING CMB HMB1 no N 43 . 4578 HEC 44 . SING CMB HMB2 no N 44 . 4578 HEC 45 . SING CMB HMB3 no N 45 . 4578 HEC 46 . SING CAB CBB no N 46 . 4578 HEC 47 . SING CAB HAB no N 47 . 4578 HEC 48 . SING CBB HBB1 no N 48 . 4578 HEC 49 . SING CBB HBB2 no N 49 . 4578 HEC 50 . SING CBB HBB3 no N 50 . 4578 HEC 51 . SING NC C1C yes N 51 . 4578 HEC 52 . SING NC C4C yes N 52 . 4578 HEC 53 . DOUB C1C C2C yes N 53 . 4578 HEC 54 . SING C2C C3C yes N 54 . 4578 HEC 55 . SING C2C CMC no N 55 . 4578 HEC 56 . SING C3C C4C yes N 56 . 4578 HEC 57 . DOUB C3C CAC no E 57 . 4578 HEC 58 . SING CMC HMC1 no N 58 . 4578 HEC 59 . SING CMC HMC2 no N 59 . 4578 HEC 60 . SING CMC HMC3 no N 60 . 4578 HEC 61 . SING CAC CBC no N 61 . 4578 HEC 62 . SING CAC HAC no N 62 . 4578 HEC 63 . SING CBC HBC1 no N 63 . 4578 HEC 64 . SING CBC HBC2 no N 64 . 4578 HEC 65 . SING CBC HBC3 no N 65 . 4578 HEC 66 . SING ND C1D yes N 66 . 4578 HEC 67 . SING ND C4D yes N 67 . 4578 HEC 68 . DOUB C1D C2D yes N 68 . 4578 HEC 69 . SING C2D C3D yes N 69 . 4578 HEC 70 . SING C2D CMD no N 70 . 4578 HEC 71 . DOUB C3D C4D yes N 71 . 4578 HEC 72 . SING C3D CAD no N 72 . 4578 HEC 73 . SING CMD HMD1 no N 73 . 4578 HEC 74 . SING CMD HMD2 no N 74 . 4578 HEC 75 . SING CMD HMD3 no N 75 . 4578 HEC 76 . SING CAD CBD no N 76 . 4578 HEC 77 . SING CAD HAD1 no N 77 . 4578 HEC 78 . SING CAD HAD2 no N 78 . 4578 HEC 79 . SING CBD CGD no N 79 . 4578 HEC 80 . SING CBD HBD1 no N 80 . 4578 HEC 81 . SING CBD HBD2 no N 81 . 4578 HEC 82 . DOUB CGD O1D no N 82 . 4578 HEC 83 . SING CGD O2D no N 83 . 4578 HEC 84 . SING O2D H2D no N 84 . 4578 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4578 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Reduced form' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Psedomonas aeruginosa cytochrome c-551' '[U-95% 13C; U-95% 15N]' . . 1 $Cyt_c551 . . 1.0 . . mM . . . . 4578 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 4578 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'The sample was reduced with dithionite.' 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 5.0 0.1 na 4578 1 temperature 298 0.1 K 4578 1 stop_ save_ ############################ # Computer software used # ############################ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 4578 _Software.ID 1 _Software.Name PIPP _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4578 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4578 _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 NMR_spectrometer Varian INOVA . 600 . . . 4578 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 4578 _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 NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4578 1 2 '2D DQF-COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4578 1 3 '2D 1H-15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4578 1 4 '2D 1H-13C CT-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4578 1 5 '3D 15N edited NOESY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4578 1 6 '3D HNHA' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4578 1 7 '3D HNHB' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4578 1 8 '3D HNCACB' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4578 1 9 '3D CBCA(CO)NNH' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4578 1 10 '3D (HB)CBCACO(CA)HA' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4578 1 11 '3D HNCO' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4578 1 12 '3D HCCH-TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4578 1 13 '3D 13C,15N edited NOESY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4578 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4578 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $PIPP _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4578 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D DQF-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $PIPP _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4578 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $PIPP _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4578 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D 1H-13C CT-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $PIPP _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4578 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D 15N edited NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $PIPP _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4578 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D HNHA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $PIPP _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4578 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D HNHB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $PIPP _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4578 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $PIPP _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4578 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D CBCA(CO)NNH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $PIPP _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 4578 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '3D (HB)CBCACO(CA)HA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $PIPP _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 4578 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '3D HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $PIPP _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 4578 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '3D HCCH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $PIPP _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 4578 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name '3D 13C,15N edited NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $PIPP _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4578 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 4578 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct . . . . 1 $entry_citation . . 1 $entry_citation 4578 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 4578 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_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 4578 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4578 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 GLU HA H 1 4.13 . . 1 . . . . . . . . 4578 1 2 . 1 1 1 1 GLU HB2 H 1 2.14 . . 2 . . . . . . . . 4578 1 3 . 1 1 1 1 GLU HB3 H 1 2.09 . . 2 . . . . . . . . 4578 1 4 . 1 1 1 1 GLU HG2 H 1 2.38 . . 2 . . . . . . . . 4578 1 5 . 1 1 1 1 GLU C C 13 171.48 . . 1 . . . . . . . . 4578 1 6 . 1 1 1 1 GLU CA C 13 55.09 . . 1 . . . . . . . . 4578 1 7 . 1 1 1 1 GLU CB C 13 30.23 . . 1 . . . . . . . . 4578 1 8 . 1 1 1 1 GLU CG C 13 34.14 . . 1 . . . . . . . . 4578 1 9 . 1 1 2 2 ASP H H 1 9.03 . . 1 . . . . . . . . 4578 1 10 . 1 1 2 2 ASP HA H 1 4.86 . . 1 . . . . . . . . 4578 1 11 . 1 1 2 2 ASP HB2 H 1 2.85 . . 2 . . . . . . . . 4578 1 12 . 1 1 2 2 ASP HB3 H 1 2.67 . . 2 . . . . . . . . 4578 1 13 . 1 1 2 2 ASP C C 13 174.80 . . 1 . . . . . . . . 4578 1 14 . 1 1 2 2 ASP CA C 13 52.01 . . 1 . . . . . . . . 4578 1 15 . 1 1 2 2 ASP CB C 13 41.20 . . 1 . . . . . . . . 4578 1 16 . 1 1 2 2 ASP N N 15 126.73 . . 1 . . . . . . . . 4578 1 17 . 1 1 3 3 PRO HA H 1 3.89 . . 1 . . . . . . . . 4578 1 18 . 1 1 3 3 PRO HB2 H 1 1.82 . . 2 . . . . . . . . 4578 1 19 . 1 1 3 3 PRO HB3 H 1 0.98 . . 2 . . . . . . . . 4578 1 20 . 1 1 3 3 PRO HG2 H 1 2.02 . . 2 . . . . . . . . 4578 1 21 . 1 1 3 3 PRO HG3 H 1 1.83 . . 2 . . . . . . . . 4578 1 22 . 1 1 3 3 PRO HD2 H 1 3.89 . . 2 . . . . . . . . 4578 1 23 . 1 1 3 3 PRO HD3 H 1 3.81 . . 2 . . . . . . . . 4578 1 24 . 1 1 3 3 PRO C C 13 175.95 . . 1 . . . . . . . . 4578 1 25 . 1 1 3 3 PRO CA C 13 64.36 . . 1 . . . . . . . . 4578 1 26 . 1 1 3 3 PRO CB C 13 31.20 . . 1 . . . . . . . . 4578 1 27 . 1 1 3 3 PRO CG C 13 27.36 . . 1 . . . . . . . . 4578 1 28 . 1 1 3 3 PRO CD C 13 50.53 . . 1 . . . . . . . . 4578 1 29 . 1 1 4 4 GLU H H 1 7.96 . . 1 . . . . . . . . 4578 1 30 . 1 1 4 4 GLU HA H 1 2.97 . . 1 . . . . . . . . 4578 1 31 . 1 1 4 4 GLU HB2 H 1 1.92 . . 2 . . . . . . . . 4578 1 32 . 1 1 4 4 GLU HG2 H 1 2.37 . . 2 . . . . . . . . 4578 1 33 . 1 1 4 4 GLU HG3 H 1 2.33 . . 2 . . . . . . . . 4578 1 34 . 1 1 4 4 GLU C C 13 178.18 . . 1 . . . . . . . . 4578 1 35 . 1 1 4 4 GLU CA C 13 58.66 . . 1 . . . . . . . . 4578 1 36 . 1 1 4 4 GLU CB C 13 28.36 . . 1 . . . . . . . . 4578 1 37 . 1 1 4 4 GLU CG C 13 35.25 . . 1 . . . . . . . . 4578 1 38 . 1 1 4 4 GLU N N 15 116.91 . . 1 . . . . . . . . 4578 1 39 . 1 1 5 5 VAL H H 1 7.08 . . 1 . . . . . . . . 4578 1 40 . 1 1 5 5 VAL HA H 1 3.54 . . 1 . . . . . . . . 4578 1 41 . 1 1 5 5 VAL HB H 1 2.14 . . 1 . . . . . . . . 4578 1 42 . 1 1 5 5 VAL HG11 H 1 1.04 . . 1 . . . . . . . . 4578 1 43 . 1 1 5 5 VAL HG12 H 1 1.04 . . 1 . . . . . . . . 4578 1 44 . 1 1 5 5 VAL HG13 H 1 1.04 . . 1 . . . . . . . . 4578 1 45 . 1 1 5 5 VAL HG21 H 1 0.98 . . 1 . . . . . . . . 4578 1 46 . 1 1 5 5 VAL HG22 H 1 0.98 . . 1 . . . . . . . . 4578 1 47 . 1 1 5 5 VAL HG23 H 1 0.98 . . 1 . . . . . . . . 4578 1 48 . 1 1 5 5 VAL C C 13 177.71 . . 1 . . . . . . . . 4578 1 49 . 1 1 5 5 VAL CA C 13 65.72 . . 1 . . . . . . . . 4578 1 50 . 1 1 5 5 VAL CB C 13 31.92 . . 1 . . . . . . . . 4578 1 51 . 1 1 5 5 VAL CG1 C 13 22.64 . . 1 . . . . . . . . 4578 1 52 . 1 1 5 5 VAL CG2 C 13 21.05 . . 1 . . . . . . . . 4578 1 53 . 1 1 5 5 VAL N N 15 121.44 . . 1 . . . . . . . . 4578 1 54 . 1 1 6 6 LEU H H 1 7.51 . . 1 . . . . . . . . 4578 1 55 . 1 1 6 6 LEU HA H 1 4.16 . . 1 . . . . . . . . 4578 1 56 . 1 1 6 6 LEU HB2 H 1 1.95 . . 2 . . . . . . . . 4578 1 57 . 1 1 6 6 LEU HB3 H 1 1.53 . . 2 . . . . . . . . 4578 1 58 . 1 1 6 6 LEU HG H 1 1.95 . . 1 . . . . . . . . 4578 1 59 . 1 1 6 6 LEU HD11 H 1 1.05 . . 2 . . . . . . . . 4578 1 60 . 1 1 6 6 LEU HD12 H 1 1.05 . . 2 . . . . . . . . 4578 1 61 . 1 1 6 6 LEU HD13 H 1 1.05 . . 2 . . . . . . . . 4578 1 62 . 1 1 6 6 LEU HD21 H 1 1.00 . . 2 . . . . . . . . 4578 1 63 . 1 1 6 6 LEU HD22 H 1 1.00 . . 2 . . . . . . . . 4578 1 64 . 1 1 6 6 LEU HD23 H 1 1.00 . . 2 . . . . . . . . 4578 1 65 . 1 1 6 6 LEU C C 13 177.52 . . 1 . . . . . . . . 4578 1 66 . 1 1 6 6 LEU CA C 13 58.11 . . 1 . . . . . . . . 4578 1 67 . 1 1 6 6 LEU CB C 13 42.26 . . 1 . . . . . . . . 4578 1 68 . 1 1 6 6 LEU CG C 13 27.25 . . 1 . . . . . . . . 4578 1 69 . 1 1 6 6 LEU CD1 C 13 23.72 . . 2 . . . . . . . . 4578 1 70 . 1 1 6 6 LEU CD2 C 13 25.70 . . 2 . . . . . . . . 4578 1 71 . 1 1 6 6 LEU N N 15 122.67 . . 1 . . . . . . . . 4578 1 72 . 1 1 7 7 ALA H H 1 8.22 . . 1 . . . . . . . . 4578 1 73 . 1 1 7 7 ALA HA H 1 4.23 . . 1 . . . . . . . . 4578 1 74 . 1 1 7 7 ALA HB1 H 1 1.30 . . 1 . . . . . . . . 4578 1 75 . 1 1 7 7 ALA HB2 H 1 1.30 . . 1 . . . . . . . . 4578 1 76 . 1 1 7 7 ALA HB3 H 1 1.30 . . 1 . . . . . . . . 4578 1 77 . 1 1 7 7 ALA C C 13 179.59 . . 1 . . . . . . . . 4578 1 78 . 1 1 7 7 ALA CA C 13 54.69 . . 1 . . . . . . . . 4578 1 79 . 1 1 7 7 ALA CB C 13 18.73 . . 1 . . . . . . . . 4578 1 80 . 1 1 7 7 ALA N N 15 120.32 . . 1 . . . . . . . . 4578 1 81 . 1 1 8 8 LYS H H 1 7.65 . . 1 . . . . . . . . 4578 1 82 . 1 1 8 8 LYS HA H 1 4.17 . . 1 . . . . . . . . 4578 1 83 . 1 1 8 8 LYS HB2 H 1 2.07 . . 2 . . . . . . . . 4578 1 84 . 1 1 8 8 LYS HB3 H 1 2.00 . . 2 . . . . . . . . 4578 1 85 . 1 1 8 8 LYS HG2 H 1 1.64 . . 2 . . . . . . . . 4578 1 86 . 1 1 8 8 LYS HG3 H 1 1.46 . . 2 . . . . . . . . 4578 1 87 . 1 1 8 8 LYS HD2 H 1 1.75 . . 2 . . . . . . . . 4578 1 88 . 1 1 8 8 LYS HE2 H 1 3.02 . . 2 . . . . . . . . 4578 1 89 . 1 1 8 8 LYS C C 13 181.23 . . 1 . . . . . . . . 4578 1 90 . 1 1 8 8 LYS CA C 13 58.99 . . 1 . . . . . . . . 4578 1 91 . 1 1 8 8 LYS CB C 13 32.19 . . 1 . . . . . . . . 4578 1 92 . 1 1 8 8 LYS CG C 13 25.41 . . 1 . . . . . . . . 4578 1 93 . 1 1 8 8 LYS CD C 13 29.19 . . 1 . . . . . . . . 4578 1 94 . 1 1 8 8 LYS CE C 13 41.99 . . 1 . . . . . . . . 4578 1 95 . 1 1 8 8 LYS N N 15 117.47 . . 1 . . . . . . . . 4578 1 96 . 1 1 9 9 ASN H H 1 8.91 . . 1 . . . . . . . . 4578 1 97 . 1 1 9 9 ASN HA H 1 4.62 . . 1 . . . . . . . . 4578 1 98 . 1 1 9 9 ASN HB2 H 1 3.13 . . 2 . . . . . . . . 4578 1 99 . 1 1 9 9 ASN HB3 H 1 3.02 . . 2 . . . . . . . . 4578 1 100 . 1 1 9 9 ASN HD21 H 1 7.31 . . 2 . . . . . . . . 4578 1 101 . 1 1 9 9 ASN HD22 H 1 6.94 . . 2 . . . . . . . . 4578 1 102 . 1 1 9 9 ASN C C 13 177.72 . . 1 . . . . . . . . 4578 1 103 . 1 1 9 9 ASN CA C 13 55.73 . . 1 . . . . . . . . 4578 1 104 . 1 1 9 9 ASN CB C 13 38.06 . . 1 . . . . . . . . 4578 1 105 . 1 1 9 9 ASN CG C 13 176.93 . . 1 . . . . . . . . 4578 1 106 . 1 1 9 9 ASN N N 15 121.65 . . 1 . . . . . . . . 4578 1 107 . 1 1 9 9 ASN ND2 N 15 114.01 . . 1 . . . . . . . . 4578 1 108 . 1 1 10 10 LYS H H 1 8.64 . . 1 . . . . . . . . 4578 1 109 . 1 1 10 10 LYS HA H 1 4.73 . . 1 . . . . . . . . 4578 1 110 . 1 1 10 10 LYS HB2 H 1 2.56 . . 1 . . . . . . . . 4578 1 111 . 1 1 10 10 LYS HB3 H 1 2.33 . . 1 . . . . . . . . 4578 1 112 . 1 1 10 10 LYS HG2 H 1 1.98 . . 2 . . . . . . . . 4578 1 113 . 1 1 10 10 LYS HG3 H 1 1.43 . . 2 . . . . . . . . 4578 1 114 . 1 1 10 10 LYS HD2 H 1 1.92 . . 2 . . . . . . . . 4578 1 115 . 1 1 10 10 LYS HD3 H 1 1.74 . . 2 . . . . . . . . 4578 1 116 . 1 1 10 10 LYS HE2 H 1 3.08 . . 2 . . . . . . . . 4578 1 117 . 1 1 10 10 LYS HE3 H 1 3.05 . . 2 . . . . . . . . 4578 1 118 . 1 1 10 10 LYS C C 13 176.91 . . 1 . . . . . . . . 4578 1 119 . 1 1 10 10 LYS CA C 13 54.35 . . 1 . . . . . . . . 4578 1 120 . 1 1 10 10 LYS CB C 13 32.18 . . 1 . . . . . . . . 4578 1 121 . 1 1 10 10 LYS CG C 13 24.75 . . 1 . . . . . . . . 4578 1 122 . 1 1 10 10 LYS CD C 13 27.67 . . 1 . . . . . . . . 4578 1 123 . 1 1 10 10 LYS CE C 13 42.66 . . 1 . . . . . . . . 4578 1 124 . 1 1 10 10 LYS N N 15 116.77 . . 1 . . . . . . . . 4578 1 125 . 1 1 11 11 GLY H H 1 7.88 . . 1 . . . . . . . . 4578 1 126 . 1 1 11 11 GLY HA2 H 1 4.81 . . 2 . . . . . . . . 4578 1 127 . 1 1 11 11 GLY HA3 H 1 4.32 . . 2 . . . . . . . . 4578 1 128 . 1 1 11 11 GLY C C 13 176.00 . . 1 . . . . . . . . 4578 1 129 . 1 1 11 11 GLY CA C 13 46.45 . . 1 . . . . . . . . 4578 1 130 . 1 1 11 11 GLY N N 15 107.21 . . 1 . . . . . . . . 4578 1 131 . 1 1 12 12 CYS H H 1 9.00 . . 1 . . . . . . . . 4578 1 132 . 1 1 12 12 CYS HA H 1 5.21 . . 1 . . . . . . . . 4578 1 133 . 1 1 12 12 CYS HB2 H 1 2.62 . . 1 . . . . . . . . 4578 1 134 . 1 1 12 12 CYS HB3 H 1 3.34 . . 1 . . . . . . . . 4578 1 135 . 1 1 12 12 CYS C C 13 177.60 . . 1 . . . . . . . . 4578 1 136 . 1 1 12 12 CYS CA C 13 56.95 . . 1 . . . . . . . . 4578 1 137 . 1 1 12 12 CYS CB C 13 34.26 . . 1 . . . . . . . . 4578 1 138 . 1 1 12 12 CYS N N 15 119.27 . . 1 . . . . . . . . 4578 1 139 . 1 1 13 13 MET H H 1 7.86 . . 1 . . . . . . . . 4578 1 140 . 1 1 13 13 MET HA H 1 4.85 . . 1 . . . . . . . . 4578 1 141 . 1 1 13 13 MET HB2 H 1 2.06 . . 1 . . . . . . . . 4578 1 142 . 1 1 13 13 MET HB3 H 1 2.43 . . 1 . . . . . . . . 4578 1 143 . 1 1 13 13 MET HG2 H 1 2.75 . . 2 . . . . . . . . 4578 1 144 . 1 1 13 13 MET HG3 H 1 2.29 . . 2 . . . . . . . . 4578 1 145 . 1 1 13 13 MET HE1 H 1 1.98 . . 1 . . . . . . . . 4578 1 146 . 1 1 13 13 MET HE2 H 1 1.98 . . 1 . . . . . . . . 4578 1 147 . 1 1 13 13 MET HE3 H 1 1.98 . . 1 . . . . . . . . 4578 1 148 . 1 1 13 13 MET C C 13 176.53 . . 1 . . . . . . . . 4578 1 149 . 1 1 13 13 MET CA C 13 53.76 . . 1 . . . . . . . . 4578 1 150 . 1 1 13 13 MET CB C 13 28.17 . . 1 . . . . . . . . 4578 1 151 . 1 1 13 13 MET CG C 13 32.41 . . 1 . . . . . . . . 4578 1 152 . 1 1 13 13 MET CE C 13 16.17 . . 1 . . . . . . . . 4578 1 153 . 1 1 13 13 MET N N 15 111.41 . . 1 . . . . . . . . 4578 1 154 . 1 1 14 14 ALA H H 1 7.45 . . 1 . . . . . . . . 4578 1 155 . 1 1 14 14 ALA HA H 1 4.31 . . 1 . . . . . . . . 4578 1 156 . 1 1 14 14 ALA HB1 H 1 1.73 . . 1 . . . . . . . . 4578 1 157 . 1 1 14 14 ALA HB2 H 1 1.73 . . 1 . . . . . . . . 4578 1 158 . 1 1 14 14 ALA HB3 H 1 1.73 . . 1 . . . . . . . . 4578 1 159 . 1 1 14 14 ALA C C 13 178.28 . . 1 . . . . . . . . 4578 1 160 . 1 1 14 14 ALA CA C 13 53.42 . . 1 . . . . . . . . 4578 1 161 . 1 1 14 14 ALA CB C 13 19.13 . . 1 . . . . . . . . 4578 1 162 . 1 1 14 14 ALA N N 15 120.34 . . 1 . . . . . . . . 4578 1 163 . 1 1 15 15 CYS H H 1 6.58 . . 1 . . . . . . . . 4578 1 164 . 1 1 15 15 CYS HA H 1 4.39 . . 1 . . . . . . . . 4578 1 165 . 1 1 15 15 CYS HB2 H 1 1.20 . . 1 . . . . . . . . 4578 1 166 . 1 1 15 15 CYS HB3 H 1 2.00 . . 1 . . . . . . . . 4578 1 167 . 1 1 15 15 CYS C C 13 172.51 . . 1 . . . . . . . . 4578 1 168 . 1 1 15 15 CYS CA C 13 54.06 . . 1 . . . . . . . . 4578 1 169 . 1 1 15 15 CYS CB C 13 40.40 . . 1 . . . . . . . . 4578 1 170 . 1 1 15 15 CYS N N 15 111.63 . . 1 . . . . . . . . 4578 1 171 . 1 1 16 16 HIS H H 1 6.83 . . 1 . . . . . . . . 4578 1 172 . 1 1 16 16 HIS HA H 1 3.45 . . 1 . . . . . . . . 4578 1 173 . 1 1 16 16 HIS HB2 H 1 0.81 . . 1 . . . . . . . . 4578 1 174 . 1 1 16 16 HIS HB3 H 1 -0.14 . . 1 . . . . . . . . 4578 1 175 . 1 1 16 16 HIS HD1 H 1 8.81 . . 1 . . . . . . . . 4578 1 176 . 1 1 16 16 HIS HD2 H 1 0.91 . . 1 . . . . . . . . 4578 1 177 . 1 1 16 16 HIS HE1 H 1 0.66 . . 1 . . . . . . . . 4578 1 178 . 1 1 16 16 HIS C C 13 171.50 . . 1 . . . . . . . . 4578 1 179 . 1 1 16 16 HIS CA C 13 52.73 . . 1 . . . . . . . . 4578 1 180 . 1 1 16 16 HIS CB C 13 30.14 . . 1 . . . . . . . . 4578 1 181 . 1 1 16 16 HIS CD2 C 13 127.63 . . 1 . . . . . . . . 4578 1 182 . 1 1 16 16 HIS CE1 C 13 134.12 . . 1 . . . . . . . . 4578 1 183 . 1 1 16 16 HIS ND1 N 15 168.23 . . 1 . . . . . . . . 4578 1 184 . 1 1 16 16 HIS N N 15 119.61 . . 1 . . . . . . . . 4578 1 185 . 1 1 17 17 ALA H H 1 7.65 . . 1 . . . . . . . . 4578 1 186 . 1 1 17 17 ALA HA H 1 4.15 . . 1 . . . . . . . . 4578 1 187 . 1 1 17 17 ALA HB1 H 1 1.23 . . 1 . . . . . . . . 4578 1 188 . 1 1 17 17 ALA HB2 H 1 1.23 . . 1 . . . . . . . . 4578 1 189 . 1 1 17 17 ALA HB3 H 1 1.23 . . 1 . . . . . . . . 4578 1 190 . 1 1 17 17 ALA C C 13 175.89 . . 1 . . . . . . . . 4578 1 191 . 1 1 17 17 ALA CA C 13 48.65 . . 1 . . . . . . . . 4578 1 192 . 1 1 17 17 ALA CB C 13 22.05 . . 1 . . . . . . . . 4578 1 193 . 1 1 17 17 ALA N N 15 120.52 . . 1 . . . . . . . . 4578 1 194 . 1 1 18 18 ILE H H 1 8.48 . . 1 . . . . . . . . 4578 1 195 . 1 1 18 18 ILE HA H 1 3.41 . . 1 . . . . . . . . 4578 1 196 . 1 1 18 18 ILE HB H 1 1.77 . . 1 . . . . . . . . 4578 1 197 . 1 1 18 18 ILE HG12 H 1 1.60 . . 2 . . . . . . . . 4578 1 198 . 1 1 18 18 ILE HG13 H 1 1.06 . . 2 . . . . . . . . 4578 1 199 . 1 1 18 18 ILE HG21 H 1 0.78 . . 1 . . . . . . . . 4578 1 200 . 1 1 18 18 ILE HG22 H 1 0.78 . . 1 . . . . . . . . 4578 1 201 . 1 1 18 18 ILE HG23 H 1 0.78 . . 1 . . . . . . . . 4578 1 202 . 1 1 18 18 ILE HD11 H 1 0.89 . . 1 . . . . . . . . 4578 1 203 . 1 1 18 18 ILE HD12 H 1 0.89 . . 1 . . . . . . . . 4578 1 204 . 1 1 18 18 ILE HD13 H 1 0.89 . . 1 . . . . . . . . 4578 1 205 . 1 1 18 18 ILE C C 13 176.56 . . 1 . . . . . . . . 4578 1 206 . 1 1 18 18 ILE CA C 13 65.39 . . 1 . . . . . . . . 4578 1 207 . 1 1 18 18 ILE CB C 13 37.04 . . 1 . . . . . . . . 4578 1 208 . 1 1 18 18 ILE CG1 C 13 28.82 . . 1 . . . . . . . . 4578 1 209 . 1 1 18 18 ILE CG2 C 13 17.90 . . 1 . . . . . . . . 4578 1 210 . 1 1 18 18 ILE CD1 C 13 12.04 . . 1 . . . . . . . . 4578 1 211 . 1 1 18 18 ILE N N 15 118.50 . . 1 . . . . . . . . 4578 1 212 . 1 1 19 19 ASP H H 1 8.17 . . 1 . . . . . . . . 4578 1 213 . 1 1 19 19 ASP HA H 1 4.62 . . 1 . . . . . . . . 4578 1 214 . 1 1 19 19 ASP HB2 H 1 2.64 . . 2 . . . . . . . . 4578 1 215 . 1 1 19 19 ASP HB3 H 1 2.58 . . 2 . . . . . . . . 4578 1 216 . 1 1 19 19 ASP C C 13 174.88 . . 1 . . . . . . . . 4578 1 217 . 1 1 19 19 ASP CA C 13 54.08 . . 1 . . . . . . . . 4578 1 218 . 1 1 19 19 ASP CB C 13 41.91 . . 1 . . . . . . . . 4578 1 219 . 1 1 19 19 ASP N N 15 112.34 . . 1 . . . . . . . . 4578 1 220 . 1 1 20 20 THR H H 1 6.55 . . 1 . . . . . . . . 4578 1 221 . 1 1 20 20 THR HA H 1 4.45 . . 1 . . . . . . . . 4578 1 222 . 1 1 20 20 THR HB H 1 3.82 . . 1 . . . . . . . . 4578 1 223 . 1 1 20 20 THR HG21 H 1 0.97 . . 1 . . . . . . . . 4578 1 224 . 1 1 20 20 THR HG22 H 1 0.97 . . 1 . . . . . . . . 4578 1 225 . 1 1 20 20 THR HG23 H 1 0.97 . . 1 . . . . . . . . 4578 1 226 . 1 1 20 20 THR C C 13 172.10 . . 1 . . . . . . . . 4578 1 227 . 1 1 20 20 THR CA C 13 59.64 . . 1 . . . . . . . . 4578 1 228 . 1 1 20 20 THR CB C 13 71.45 . . 1 . . . . . . . . 4578 1 229 . 1 1 20 20 THR CG2 C 13 20.82 . . 1 . . . . . . . . 4578 1 230 . 1 1 20 20 THR N N 15 111.44 . . 1 . . . . . . . . 4578 1 231 . 1 1 21 21 LYS H H 1 8.41 . . 1 . . . . . . . . 4578 1 232 . 1 1 21 21 LYS HA H 1 3.64 . . 1 . . . . . . . . 4578 1 233 . 1 1 21 21 LYS HB2 H 1 1.77 . . 2 . . . . . . . . 4578 1 234 . 1 1 21 21 LYS HB3 H 1 1.72 . . 2 . . . . . . . . 4578 1 235 . 1 1 21 21 LYS HG2 H 1 1.13 . . 2 . . . . . . . . 4578 1 236 . 1 1 21 21 LYS HD2 H 1 1.58 . . 2 . . . . . . . . 4578 1 237 . 1 1 21 21 LYS HE2 H 1 2.88 . . 2 . . . . . . . . 4578 1 238 . 1 1 21 21 LYS C C 13 175.12 . . 1 . . . . . . . . 4578 1 239 . 1 1 21 21 LYS CA C 13 57.06 . . 1 . . . . . . . . 4578 1 240 . 1 1 21 21 LYS CB C 13 32.43 . . 1 . . . . . . . . 4578 1 241 . 1 1 21 21 LYS CG C 13 24.43 . . 1 . . . . . . . . 4578 1 242 . 1 1 21 21 LYS CD C 13 29.07 . . 1 . . . . . . . . 4578 1 243 . 1 1 21 21 LYS CE C 13 42.20 . . 1 . . . . . . . . 4578 1 244 . 1 1 21 21 LYS N N 15 126.25 . . 1 . . . . . . . . 4578 1 245 . 1 1 22 22 MET H H 1 7.50 . . 1 . . . . . . . . 4578 1 246 . 1 1 22 22 MET HA H 1 4.42 . . 1 . . . . . . . . 4578 1 247 . 1 1 22 22 MET HB2 H 1 1.35 . . 1 . . . . . . . . 4578 1 248 . 1 1 22 22 MET HB3 H 1 1.60 . . 1 . . . . . . . . 4578 1 249 . 1 1 22 22 MET HG2 H 1 1.99 . . 2 . . . . . . . . 4578 1 250 . 1 1 22 22 MET HE1 H 1 1.68 . . 1 . . . . . . . . 4578 1 251 . 1 1 22 22 MET HE2 H 1 1.68 . . 1 . . . . . . . . 4578 1 252 . 1 1 22 22 MET HE3 H 1 1.68 . . 1 . . . . . . . . 4578 1 253 . 1 1 22 22 MET C C 13 173.70 . . 1 . . . . . . . . 4578 1 254 . 1 1 22 22 MET CA C 13 55.34 . . 1 . . . . . . . . 4578 1 255 . 1 1 22 22 MET CB C 13 31.42 . . 1 . . . . . . . . 4578 1 256 . 1 1 22 22 MET CG C 13 31.60 . . 1 . . . . . . . . 4578 1 257 . 1 1 22 22 MET CE C 13 16.00 . . 1 . . . . . . . . 4578 1 258 . 1 1 22 22 MET N N 15 130.16 . . 1 . . . . . . . . 4578 1 259 . 1 1 23 23 VAL H H 1 7.20 . . 1 . . . . . . . . 4578 1 260 . 1 1 23 23 VAL HA H 1 4.01 . . 1 . . . . . . . . 4578 1 261 . 1 1 23 23 VAL HB H 1 1.96 . . 1 . . . . . . . . 4578 1 262 . 1 1 23 23 VAL HG11 H 1 1.65 . . 1 . . . . . . . . 4578 1 263 . 1 1 23 23 VAL HG12 H 1 1.65 . . 1 . . . . . . . . 4578 1 264 . 1 1 23 23 VAL HG13 H 1 1.65 . . 1 . . . . . . . . 4578 1 265 . 1 1 23 23 VAL HG21 H 1 1.21 . . 1 . . . . . . . . 4578 1 266 . 1 1 23 23 VAL HG22 H 1 1.21 . . 1 . . . . . . . . 4578 1 267 . 1 1 23 23 VAL HG23 H 1 1.21 . . 1 . . . . . . . . 4578 1 268 . 1 1 23 23 VAL C C 13 176.81 . . 1 . . . . . . . . 4578 1 269 . 1 1 23 23 VAL CA C 13 64.75 . . 1 . . . . . . . . 4578 1 270 . 1 1 23 23 VAL CB C 13 33.62 . . 1 . . . . . . . . 4578 1 271 . 1 1 23 23 VAL CG1 C 13 21.00 . . 1 . . . . . . . . 4578 1 272 . 1 1 23 23 VAL CG2 C 13 21.63 . . 1 . . . . . . . . 4578 1 273 . 1 1 23 23 VAL N N 15 123.55 . . 1 . . . . . . . . 4578 1 274 . 1 1 24 24 GLY H H 1 6.67 . . 1 . . . . . . . . 4578 1 275 . 1 1 24 24 GLY HA2 H 1 3.73 . . 1 . . . . . . . . 4578 1 276 . 1 1 24 24 GLY HA3 H 1 0.06 . . 1 . . . . . . . . 4578 1 277 . 1 1 24 24 GLY C C 13 168.94 . . 1 . . . . . . . . 4578 1 278 . 1 1 24 24 GLY CA C 13 41.74 . . 1 . . . . . . . . 4578 1 279 . 1 1 24 24 GLY N N 15 104.24 . . 1 . . . . . . . . 4578 1 280 . 1 1 25 25 PRO HA H 1 3.59 . . 1 . . . . . . . . 4578 1 281 . 1 1 25 25 PRO HB2 H 1 1.00 . . 2 . . . . . . . . 4578 1 282 . 1 1 25 25 PRO HB3 H 1 0.47 . . 2 . . . . . . . . 4578 1 283 . 1 1 25 25 PRO HG2 H 1 0.64 . . 2 . . . . . . . . 4578 1 284 . 1 1 25 25 PRO HG3 H 1 0.01 . . 2 . . . . . . . . 4578 1 285 . 1 1 25 25 PRO HD2 H 1 2.90 . . 2 . . . . . . . . 4578 1 286 . 1 1 25 25 PRO HD3 H 1 2.05 . . 2 . . . . . . . . 4578 1 287 . 1 1 25 25 PRO C C 13 175.42 . . 1 . . . . . . . . 4578 1 288 . 1 1 25 25 PRO CA C 13 60.55 . . 1 . . . . . . . . 4578 1 289 . 1 1 25 25 PRO CB C 13 30.84 . . 1 . . . . . . . . 4578 1 290 . 1 1 25 25 PRO CG C 13 25.61 . . 1 . . . . . . . . 4578 1 291 . 1 1 25 25 PRO CD C 13 48.91 . . 1 . . . . . . . . 4578 1 292 . 1 1 26 26 ALA H H 1 8.47 . . 1 . . . . . . . . 4578 1 293 . 1 1 26 26 ALA HA H 1 3.84 . . 1 . . . . . . . . 4578 1 294 . 1 1 26 26 ALA HB1 H 1 0.74 . . 1 . . . . . . . . 4578 1 295 . 1 1 26 26 ALA HB2 H 1 0.74 . . 1 . . . . . . . . 4578 1 296 . 1 1 26 26 ALA HB3 H 1 0.74 . . 1 . . . . . . . . 4578 1 297 . 1 1 26 26 ALA C C 13 180.51 . . 1 . . . . . . . . 4578 1 298 . 1 1 26 26 ALA CA C 13 50.39 . . 1 . . . . . . . . 4578 1 299 . 1 1 26 26 ALA CB C 13 17.69 . . 1 . . . . . . . . 4578 1 300 . 1 1 26 26 ALA N N 15 123.79 . . 1 . . . . . . . . 4578 1 301 . 1 1 27 27 TYR H H 1 8.06 . . 1 . . . . . . . . 4578 1 302 . 1 1 27 27 TYR HA H 1 4.09 . . 1 . . . . . . . . 4578 1 303 . 1 1 27 27 TYR HB2 H 1 2.37 . . 1 . . . . . . . . 4578 1 304 . 1 1 27 27 TYR HB3 H 1 2.57 . . 1 . . . . . . . . 4578 1 305 . 1 1 27 27 TYR HD1 H 1 5.86 . . 3 . . . . . . . . 4578 1 306 . 1 1 27 27 TYR C C 13 177.94 . . 1 . . . . . . . . 4578 1 307 . 1 1 27 27 TYR CA C 13 57.85 . . 1 . . . . . . . . 4578 1 308 . 1 1 27 27 TYR CB C 13 35.69 . . 1 . . . . . . . . 4578 1 309 . 1 1 27 27 TYR CD1 C 13 128.83 . . 3 . . . . . . . . 4578 1 310 . 1 1 27 27 TYR N N 15 123.54 . . 1 . . . . . . . . 4578 1 311 . 1 1 28 28 LYS H H 1 8.99 . . 1 . . . . . . . . 4578 1 312 . 1 1 28 28 LYS HA H 1 4.03 . . 1 . . . . . . . . 4578 1 313 . 1 1 28 28 LYS HB2 H 1 1.79 . . 2 . . . . . . . . 4578 1 314 . 1 1 28 28 LYS HB3 H 1 1.70 . . 2 . . . . . . . . 4578 1 315 . 1 1 28 28 LYS HG2 H 1 1.42 . . 2 . . . . . . . . 4578 1 316 . 1 1 28 28 LYS HG3 H 1 1.33 . . 2 . . . . . . . . 4578 1 317 . 1 1 28 28 LYS HD2 H 1 1.65 . . 2 . . . . . . . . 4578 1 318 . 1 1 28 28 LYS HE2 H 1 2.95 . . 2 . . . . . . . . 4578 1 319 . 1 1 28 28 LYS HE3 H 1 2.88 . . 2 . . . . . . . . 4578 1 320 . 1 1 28 28 LYS C C 13 178.32 . . 1 . . . . . . . . 4578 1 321 . 1 1 28 28 LYS CA C 13 59.70 . . 1 . . . . . . . . 4578 1 322 . 1 1 28 28 LYS CB C 13 31.82 . . 1 . . . . . . . . 4578 1 323 . 1 1 28 28 LYS CG C 13 25.25 . . 1 . . . . . . . . 4578 1 324 . 1 1 28 28 LYS CD C 13 29.10 . . 1 . . . . . . . . 4578 1 325 . 1 1 28 28 LYS CE C 13 41.82 . . 1 . . . . . . . . 4578 1 326 . 1 1 28 28 LYS N N 15 118.00 . . 1 . . . . . . . . 4578 1 327 . 1 1 29 29 ASP H H 1 6.87 . . 1 . . . . . . . . 4578 1 328 . 1 1 29 29 ASP HA H 1 4.72 . . 1 . . . . . . . . 4578 1 329 . 1 1 29 29 ASP HB2 H 1 2.72 . . 1 . . . . . . . . 4578 1 330 . 1 1 29 29 ASP HB3 H 1 2.81 . . 1 . . . . . . . . 4578 1 331 . 1 1 29 29 ASP C C 13 178.83 . . 1 . . . . . . . . 4578 1 332 . 1 1 29 29 ASP CA C 13 56.77 . . 1 . . . . . . . . 4578 1 333 . 1 1 29 29 ASP CB C 13 39.79 . . 1 . . . . . . . . 4578 1 334 . 1 1 29 29 ASP N N 15 120.82 . . 1 . . . . . . . . 4578 1 335 . 1 1 30 30 VAL H H 1 7.70 . . 1 . . . . . . . . 4578 1 336 . 1 1 30 30 VAL HA H 1 4.16 . . 1 . . . . . . . . 4578 1 337 . 1 1 30 30 VAL HB H 1 2.30 . . 1 . . . . . . . . 4578 1 338 . 1 1 30 30 VAL HG11 H 1 1.75 . . 1 . . . . . . . . 4578 1 339 . 1 1 30 30 VAL HG12 H 1 1.75 . . 1 . . . . . . . . 4578 1 340 . 1 1 30 30 VAL HG13 H 1 1.75 . . 1 . . . . . . . . 4578 1 341 . 1 1 30 30 VAL HG21 H 1 0.71 . . 1 . . . . . . . . 4578 1 342 . 1 1 30 30 VAL HG22 H 1 0.71 . . 1 . . . . . . . . 4578 1 343 . 1 1 30 30 VAL HG23 H 1 0.71 . . 1 . . . . . . . . 4578 1 344 . 1 1 30 30 VAL C C 13 177.38 . . 1 . . . . . . . . 4578 1 345 . 1 1 30 30 VAL CA C 13 66.87 . . 1 . . . . . . . . 4578 1 346 . 1 1 30 30 VAL CB C 13 31.86 . . 1 . . . . . . . . 4578 1 347 . 1 1 30 30 VAL CG1 C 13 24.14 . . 1 . . . . . . . . 4578 1 348 . 1 1 30 30 VAL CG2 C 13 21.55 . . 1 . . . . . . . . 4578 1 349 . 1 1 30 30 VAL N N 15 124.24 . . 1 . . . . . . . . 4578 1 350 . 1 1 31 31 ALA H H 1 8.46 . . 1 . . . . . . . . 4578 1 351 . 1 1 31 31 ALA HA H 1 4.06 . . 1 . . . . . . . . 4578 1 352 . 1 1 31 31 ALA HB1 H 1 1.65 . . 1 . . . . . . . . 4578 1 353 . 1 1 31 31 ALA HB2 H 1 1.65 . . 1 . . . . . . . . 4578 1 354 . 1 1 31 31 ALA HB3 H 1 1.65 . . 1 . . . . . . . . 4578 1 355 . 1 1 31 31 ALA C C 13 179.54 . . 1 . . . . . . . . 4578 1 356 . 1 1 31 31 ALA CA C 13 55.78 . . 1 . . . . . . . . 4578 1 357 . 1 1 31 31 ALA CB C 13 18.53 . . 1 . . . . . . . . 4578 1 358 . 1 1 31 31 ALA N N 15 121.37 . . 1 . . . . . . . . 4578 1 359 . 1 1 32 32 ALA H H 1 7.62 . . 1 . . . . . . . . 4578 1 360 . 1 1 32 32 ALA HA H 1 4.19 . . 1 . . . . . . . . 4578 1 361 . 1 1 32 32 ALA HB1 H 1 1.65 . . 1 . . . . . . . . 4578 1 362 . 1 1 32 32 ALA HB2 H 1 1.65 . . 1 . . . . . . . . 4578 1 363 . 1 1 32 32 ALA HB3 H 1 1.65 . . 1 . . . . . . . . 4578 1 364 . 1 1 32 32 ALA C C 13 179.77 . . 1 . . . . . . . . 4578 1 365 . 1 1 32 32 ALA CA C 13 54.59 . . 1 . . . . . . . . 4578 1 366 . 1 1 32 32 ALA CB C 13 18.39 . . 1 . . . . . . . . 4578 1 367 . 1 1 32 32 ALA N N 15 117.34 . . 1 . . . . . . . . 4578 1 368 . 1 1 33 33 LYS H H 1 7.85 . . 1 . . . . . . . . 4578 1 369 . 1 1 33 33 LYS HA H 1 4.05 . . 1 . . . . . . . . 4578 1 370 . 1 1 33 33 LYS HB2 H 1 2.00 . . 1 . . . . . . . . 4578 1 371 . 1 1 33 33 LYS HB3 H 1 1.85 . . 1 . . . . . . . . 4578 1 372 . 1 1 33 33 LYS HG2 H 1 1.02 . . 2 . . . . . . . . 4578 1 373 . 1 1 33 33 LYS HG3 H 1 0.35 . . 2 . . . . . . . . 4578 1 374 . 1 1 33 33 LYS HD2 H 1 1.25 . . 2 . . . . . . . . 4578 1 375 . 1 1 33 33 LYS HE2 H 1 2.60 . . 2 . . . . . . . . 4578 1 376 . 1 1 33 33 LYS C C 13 178.04 . . 1 . . . . . . . . 4578 1 377 . 1 1 33 33 LYS CA C 13 59.07 . . 1 . . . . . . . . 4578 1 378 . 1 1 33 33 LYS CB C 13 32.85 . . 1 . . . . . . . . 4578 1 379 . 1 1 33 33 LYS CG C 13 24.75 . . 1 . . . . . . . . 4578 1 380 . 1 1 33 33 LYS CD C 13 29.98 . . 1 . . . . . . . . 4578 1 381 . 1 1 33 33 LYS CE C 13 42.09 . . 1 . . . . . . . . 4578 1 382 . 1 1 33 33 LYS N N 15 119.15 . . 1 . . . . . . . . 4578 1 383 . 1 1 34 34 TYR H H 1 7.49 . . 1 . . . . . . . . 4578 1 384 . 1 1 34 34 TYR HA H 1 4.79 . . 1 . . . . . . . . 4578 1 385 . 1 1 34 34 TYR HB2 H 1 2.67 . . 1 . . . . . . . . 4578 1 386 . 1 1 34 34 TYR HB3 H 1 3.51 . . 1 . . . . . . . . 4578 1 387 . 1 1 34 34 TYR HD1 H 1 7.56 . . 3 . . . . . . . . 4578 1 388 . 1 1 34 34 TYR HE1 H 1 7.25 . . 3 . . . . . . . . 4578 1 389 . 1 1 34 34 TYR C C 13 175.23 . . 1 . . . . . . . . 4578 1 390 . 1 1 34 34 TYR CA C 13 58.68 . . 1 . . . . . . . . 4578 1 391 . 1 1 34 34 TYR CB C 13 40.06 . . 1 . . . . . . . . 4578 1 392 . 1 1 34 34 TYR CD1 C 13 133.70 . . 3 . . . . . . . . 4578 1 393 . 1 1 34 34 TYR CE1 C 13 119.03 . . 3 . . . . . . . . 4578 1 394 . 1 1 34 34 TYR N N 15 113.77 . . 1 . . . . . . . . 4578 1 395 . 1 1 35 35 ALA H H 1 8.00 . . 1 . . . . . . . . 4578 1 396 . 1 1 35 35 ALA HA H 1 4.26 . . 1 . . . . . . . . 4578 1 397 . 1 1 35 35 ALA HB1 H 1 1.61 . . 1 . . . . . . . . 4578 1 398 . 1 1 35 35 ALA HB2 H 1 1.61 . . 1 . . . . . . . . 4578 1 399 . 1 1 35 35 ALA HB3 H 1 1.61 . . 1 . . . . . . . . 4578 1 400 . 1 1 35 35 ALA C C 13 179.21 . . 1 . . . . . . . . 4578 1 401 . 1 1 35 35 ALA CA C 13 54.57 . . 1 . . . . . . . . 4578 1 402 . 1 1 35 35 ALA CB C 13 18.28 . . 1 . . . . . . . . 4578 1 403 . 1 1 35 35 ALA N N 15 122.78 . . 1 . . . . . . . . 4578 1 404 . 1 1 36 36 GLY H H 1 8.94 . . 1 . . . . . . . . 4578 1 405 . 1 1 36 36 GLY HA2 H 1 4.16 . . 1 . . . . . . . . 4578 1 406 . 1 1 36 36 GLY HA3 H 1 3.96 . . 1 . . . . . . . . 4578 1 407 . 1 1 36 36 GLY C C 13 174.30 . . 1 . . . . . . . . 4578 1 408 . 1 1 36 36 GLY CA C 13 45.36 . . 1 . . . . . . . . 4578 1 409 . 1 1 36 36 GLY N N 15 110.54 . . 1 . . . . . . . . 4578 1 410 . 1 1 37 37 GLN H H 1 7.94 . . 1 . . . . . . . . 4578 1 411 . 1 1 37 37 GLN HA H 1 4.54 . . 1 . . . . . . . . 4578 1 412 . 1 1 37 37 GLN HB2 H 1 2.28 . . 2 . . . . . . . . 4578 1 413 . 1 1 37 37 GLN HG2 H 1 2.43 . . 2 . . . . . . . . 4578 1 414 . 1 1 37 37 GLN HG3 H 1 2.47 . . 2 . . . . . . . . 4578 1 415 . 1 1 37 37 GLN HE21 H 1 7.60 . . 2 . . . . . . . . 4578 1 416 . 1 1 37 37 GLN HE22 H 1 6.69 . . 2 . . . . . . . . 4578 1 417 . 1 1 37 37 GLN C C 13 176.51 . . 1 . . . . . . . . 4578 1 418 . 1 1 37 37 GLN CA C 13 54.90 . . 1 . . . . . . . . 4578 1 419 . 1 1 37 37 GLN CB C 13 29.38 . . 1 . . . . . . . . 4578 1 420 . 1 1 37 37 GLN CG C 13 33.43 . . 1 . . . . . . . . 4578 1 421 . 1 1 37 37 GLN CD C 13 179.79 . . 1 . . . . . . . . 4578 1 422 . 1 1 37 37 GLN N N 15 121.01 . . 1 . . . . . . . . 4578 1 423 . 1 1 37 37 GLN NE2 N 15 112.62 . . 1 . . . . . . . . 4578 1 424 . 1 1 38 38 ALA H H 1 9.02 . . 1 . . . . . . . . 4578 1 425 . 1 1 38 38 ALA HA H 1 4.35 . . 1 . . . . . . . . 4578 1 426 . 1 1 38 38 ALA HB1 H 1 1.52 . . 1 . . . . . . . . 4578 1 427 . 1 1 38 38 ALA HB2 H 1 1.52 . . 1 . . . . . . . . 4578 1 428 . 1 1 38 38 ALA HB3 H 1 1.52 . . 1 . . . . . . . . 4578 1 429 . 1 1 38 38 ALA C C 13 179.40 . . 1 . . . . . . . . 4578 1 430 . 1 1 38 38 ALA CA C 13 53.81 . . 1 . . . . . . . . 4578 1 431 . 1 1 38 38 ALA CB C 13 17.98 . . 1 . . . . . . . . 4578 1 432 . 1 1 38 38 ALA N N 15 131.63 . . 1 . . . . . . . . 4578 1 433 . 1 1 39 39 GLY H H 1 9.19 . . 1 . . . . . . . . 4578 1 434 . 1 1 39 39 GLY HA2 H 1 4.22 . . 2 . . . . . . . . 4578 1 435 . 1 1 39 39 GLY HA3 H 1 4.12 . . 2 . . . . . . . . 4578 1 436 . 1 1 39 39 GLY C C 13 175.74 . . 1 . . . . . . . . 4578 1 437 . 1 1 39 39 GLY CA C 13 45.65 . . 1 . . . . . . . . 4578 1 438 . 1 1 39 39 GLY N N 15 111.32 . . 1 . . . . . . . . 4578 1 439 . 1 1 40 40 ALA H H 1 7.75 . . 1 . . . . . . . . 4578 1 440 . 1 1 40 40 ALA HA H 1 4.19 . . 1 . . . . . . . . 4578 1 441 . 1 1 40 40 ALA HB1 H 1 1.77 . . 1 . . . . . . . . 4578 1 442 . 1 1 40 40 ALA HB2 H 1 1.77 . . 1 . . . . . . . . 4578 1 443 . 1 1 40 40 ALA HB3 H 1 1.77 . . 1 . . . . . . . . 4578 1 444 . 1 1 40 40 ALA C C 13 178.60 . . 1 . . . . . . . . 4578 1 445 . 1 1 40 40 ALA CA C 13 55.92 . . 1 . . . . . . . . 4578 1 446 . 1 1 40 40 ALA CB C 13 20.08 . . 1 . . . . . . . . 4578 1 447 . 1 1 40 40 ALA N N 15 123.26 . . 1 . . . . . . . . 4578 1 448 . 1 1 41 41 GLU H H 1 8.91 . . 1 . . . . . . . . 4578 1 449 . 1 1 41 41 GLU HA H 1 3.82 . . 1 . . . . . . . . 4578 1 450 . 1 1 41 41 GLU HB2 H 1 2.19 . . 2 . . . . . . . . 4578 1 451 . 1 1 41 41 GLU HG2 H 1 2.36 . . 2 . . . . . . . . 4578 1 452 . 1 1 41 41 GLU C C 13 176.92 . . 1 . . . . . . . . 4578 1 453 . 1 1 41 41 GLU CA C 13 60.71 . . 1 . . . . . . . . 4578 1 454 . 1 1 41 41 GLU CB C 13 28.89 . . 1 . . . . . . . . 4578 1 455 . 1 1 41 41 GLU CG C 13 34.65 . . 1 . . . . . . . . 4578 1 456 . 1 1 41 41 GLU N N 15 118.45 . . 1 . . . . . . . . 4578 1 457 . 1 1 42 42 ALA H H 1 7.97 . . 1 . . . . . . . . 4578 1 458 . 1 1 42 42 ALA HA H 1 4.15 . . 1 . . . . . . . . 4578 1 459 . 1 1 42 42 ALA HB1 H 1 1.51 . . 1 . . . . . . . . 4578 1 460 . 1 1 42 42 ALA HB2 H 1 1.51 . . 1 . . . . . . . . 4578 1 461 . 1 1 42 42 ALA HB3 H 1 1.51 . . 1 . . . . . . . . 4578 1 462 . 1 1 42 42 ALA C C 13 180.49 . . 1 . . . . . . . . 4578 1 463 . 1 1 42 42 ALA CA C 13 54.68 . . 1 . . . . . . . . 4578 1 464 . 1 1 42 42 ALA CB C 13 18.13 . . 1 . . . . . . . . 4578 1 465 . 1 1 42 42 ALA N N 15 121.93 . . 1 . . . . . . . . 4578 1 466 . 1 1 43 43 TYR H H 1 8.03 . . 1 . . . . . . . . 4578 1 467 . 1 1 43 43 TYR HA H 1 4.19 . . 1 . . . . . . . . 4578 1 468 . 1 1 43 43 TYR HB2 H 1 3.25 . . 1 . . . . . . . . 4578 1 469 . 1 1 43 43 TYR HB3 H 1 3.05 . . 1 . . . . . . . . 4578 1 470 . 1 1 43 43 TYR HD1 H 1 6.89 . . 3 . . . . . . . . 4578 1 471 . 1 1 43 43 TYR HE1 H 1 6.81 . . 3 . . . . . . . . 4578 1 472 . 1 1 43 43 TYR C C 13 177.61 . . 1 . . . . . . . . 4578 1 473 . 1 1 43 43 TYR CA C 13 60.96 . . 1 . . . . . . . . 4578 1 474 . 1 1 43 43 TYR CB C 13 38.13 . . 1 . . . . . . . . 4578 1 475 . 1 1 43 43 TYR CD1 C 13 132.97 . . 3 . . . . . . . . 4578 1 476 . 1 1 43 43 TYR CE1 C 13 119.53 . . 3 . . . . . . . . 4578 1 477 . 1 1 43 43 TYR N N 15 119.98 . . 1 . . . . . . . . 4578 1 478 . 1 1 44 44 LEU H H 1 8.91 . . 1 . . . . . . . . 4578 1 479 . 1 1 44 44 LEU HA H 1 3.78 . . 1 . . . . . . . . 4578 1 480 . 1 1 44 44 LEU HB2 H 1 2.18 . . 1 . . . . . . . . 4578 1 481 . 1 1 44 44 LEU HB3 H 1 1.47 . . 1 . . . . . . . . 4578 1 482 . 1 1 44 44 LEU HG H 1 2.08 . . 1 . . . . . . . . 4578 1 483 . 1 1 44 44 LEU HD11 H 1 1.11 . . 2 . . . . . . . . 4578 1 484 . 1 1 44 44 LEU HD12 H 1 1.11 . . 2 . . . . . . . . 4578 1 485 . 1 1 44 44 LEU HD13 H 1 1.11 . . 2 . . . . . . . . 4578 1 486 . 1 1 44 44 LEU HD21 H 1 1.15 . . 2 . . . . . . . . 4578 1 487 . 1 1 44 44 LEU HD22 H 1 1.15 . . 2 . . . . . . . . 4578 1 488 . 1 1 44 44 LEU HD23 H 1 1.15 . . 2 . . . . . . . . 4578 1 489 . 1 1 44 44 LEU C C 13 179.06 . . 1 . . . . . . . . 4578 1 490 . 1 1 44 44 LEU CA C 13 57.56 . . 1 . . . . . . . . 4578 1 491 . 1 1 44 44 LEU CB C 13 42.65 . . 1 . . . . . . . . 4578 1 492 . 1 1 44 44 LEU CG C 13 27.02 . . 1 . . . . . . . . 4578 1 493 . 1 1 44 44 LEU CD1 C 13 22.80 . . 2 . . . . . . . . 4578 1 494 . 1 1 44 44 LEU CD2 C 13 26.09 . . 2 . . . . . . . . 4578 1 495 . 1 1 44 44 LEU N N 15 119.47 . . 1 . . . . . . . . 4578 1 496 . 1 1 45 45 ALA H H 1 8.45 . . 1 . . . . . . . . 4578 1 497 . 1 1 45 45 ALA HA H 1 3.92 . . 1 . . . . . . . . 4578 1 498 . 1 1 45 45 ALA HB1 H 1 1.45 . . 1 . . . . . . . . 4578 1 499 . 1 1 45 45 ALA HB2 H 1 1.45 . . 1 . . . . . . . . 4578 1 500 . 1 1 45 45 ALA HB3 H 1 1.45 . . 1 . . . . . . . . 4578 1 501 . 1 1 45 45 ALA C C 13 179.14 . . 1 . . . . . . . . 4578 1 502 . 1 1 45 45 ALA CA C 13 55.73 . . 1 . . . . . . . . 4578 1 503 . 1 1 45 45 ALA CB C 13 17.59 . . 1 . . . . . . . . 4578 1 504 . 1 1 45 45 ALA N N 15 121.42 . . 1 . . . . . . . . 4578 1 505 . 1 1 46 46 GLN H H 1 7.26 . . 1 . . . . . . . . 4578 1 506 . 1 1 46 46 GLN HA H 1 3.86 . . 1 . . . . . . . . 4578 1 507 . 1 1 46 46 GLN HB2 H 1 2.13 . . 2 . . . . . . . . 4578 1 508 . 1 1 46 46 GLN HG2 H 1 2.46 . . 2 . . . . . . . . 4578 1 509 . 1 1 46 46 GLN HG3 H 1 2.37 . . 2 . . . . . . . . 4578 1 510 . 1 1 46 46 GLN HE21 H 1 7.38 . . 2 . . . . . . . . 4578 1 511 . 1 1 46 46 GLN HE22 H 1 6.87 . . 2 . . . . . . . . 4578 1 512 . 1 1 46 46 GLN C C 13 178.00 . . 1 . . . . . . . . 4578 1 513 . 1 1 46 46 GLN CA C 13 58.56 . . 1 . . . . . . . . 4578 1 514 . 1 1 46 46 GLN CB C 13 28.36 . . 1 . . . . . . . . 4578 1 515 . 1 1 46 46 GLN CG C 13 33.83 . . 1 . . . . . . . . 4578 1 516 . 1 1 46 46 GLN CD C 13 180.12 . . 1 . . . . . . . . 4578 1 517 . 1 1 46 46 GLN N N 15 115.70 . . 1 . . . . . . . . 4578 1 518 . 1 1 46 46 GLN NE2 N 15 112.62 . . 1 . . . . . . . . 4578 1 519 . 1 1 47 47 ARG H H 1 7.33 . . 1 . . . . . . . . 4578 1 520 . 1 1 47 47 ARG HA H 1 3.62 . . 1 . . . . . . . . 4578 1 521 . 1 1 47 47 ARG HB2 H 1 1.58 . . 1 . . . . . . . . 4578 1 522 . 1 1 47 47 ARG HB3 H 1 1.06 . . 1 . . . . . . . . 4578 1 523 . 1 1 47 47 ARG HG2 H 1 1.59 . . 2 . . . . . . . . 4578 1 524 . 1 1 47 47 ARG HG3 H 1 1.37 . . 2 . . . . . . . . 4578 1 525 . 1 1 47 47 ARG HD2 H 1 2.86 . . 2 . . . . . . . . 4578 1 526 . 1 1 47 47 ARG HD3 H 1 2.69 . . 2 . . . . . . . . 4578 1 527 . 1 1 47 47 ARG HE H 1 7.26 . . 1 . . . . . . . . 4578 1 528 . 1 1 47 47 ARG HH11 H 1 6.74 . . 2 . . . . . . . . 4578 1 529 . 1 1 47 47 ARG C C 13 177.43 . . 1 . . . . . . . . 4578 1 530 . 1 1 47 47 ARG CA C 13 56.02 . . 1 . . . . . . . . 4578 1 531 . 1 1 47 47 ARG CB C 13 28.85 . . 1 . . . . . . . . 4578 1 532 . 1 1 47 47 ARG CG C 13 23.91 . . 1 . . . . . . . . 4578 1 533 . 1 1 47 47 ARG CD C 13 41.44 . . 1 . . . . . . . . 4578 1 534 . 1 1 47 47 ARG N N 15 119.40 . . 1 . . . . . . . . 4578 1 535 . 1 1 47 47 ARG NE N 15 85.17 . . 1 . . . . . . . . 4578 1 536 . 1 1 47 47 ARG NH1 N 15 73.95 . . 2 . . . . . . . . 4578 1 537 . 1 1 48 48 ILE H H 1 8.05 . . 1 . . . . . . . . 4578 1 538 . 1 1 48 48 ILE HA H 1 1.63 . . 1 . . . . . . . . 4578 1 539 . 1 1 48 48 ILE HB H 1 1.78 . . 1 . . . . . . . . 4578 1 540 . 1 1 48 48 ILE HG12 H 1 1.96 . . 2 . . . . . . . . 4578 1 541 . 1 1 48 48 ILE HG13 H 1 1.46 . . 2 . . . . . . . . 4578 1 542 . 1 1 48 48 ILE HG21 H 1 0.79 . . 1 . . . . . . . . 4578 1 543 . 1 1 48 48 ILE HG22 H 1 0.79 . . 1 . . . . . . . . 4578 1 544 . 1 1 48 48 ILE HG23 H 1 0.79 . . 1 . . . . . . . . 4578 1 545 . 1 1 48 48 ILE HD11 H 1 1.40 . . 1 . . . . . . . . 4578 1 546 . 1 1 48 48 ILE HD12 H 1 1.40 . . 1 . . . . . . . . 4578 1 547 . 1 1 48 48 ILE HD13 H 1 1.40 . . 1 . . . . . . . . 4578 1 548 . 1 1 48 48 ILE C C 13 176.47 . . 1 . . . . . . . . 4578 1 549 . 1 1 48 48 ILE CA C 13 64.83 . . 1 . . . . . . . . 4578 1 550 . 1 1 48 48 ILE CB C 13 38.31 . . 1 . . . . . . . . 4578 1 551 . 1 1 48 48 ILE CG1 C 13 29.83 . . 1 . . . . . . . . 4578 1 552 . 1 1 48 48 ILE CG2 C 13 17.46 . . 1 . . . . . . . . 4578 1 553 . 1 1 48 48 ILE CD1 C 13 15.02 . . 1 . . . . . . . . 4578 1 554 . 1 1 48 48 ILE N N 15 118.44 . . 1 . . . . . . . . 4578 1 555 . 1 1 49 49 LYS H H 1 7.12 . . 1 . . . . . . . . 4578 1 556 . 1 1 49 49 LYS HA H 1 3.95 . . 1 . . . . . . . . 4578 1 557 . 1 1 49 49 LYS HB2 H 1 1.66 . . 2 . . . . . . . . 4578 1 558 . 1 1 49 49 LYS HB3 H 1 1.45 . . 2 . . . . . . . . 4578 1 559 . 1 1 49 49 LYS HG2 H 1 1.45 . . 2 . . . . . . . . 4578 1 560 . 1 1 49 49 LYS HG3 H 1 1.30 . . 2 . . . . . . . . 4578 1 561 . 1 1 49 49 LYS HD2 H 1 1.56 . . 2 . . . . . . . . 4578 1 562 . 1 1 49 49 LYS HE2 H 1 2.96 . . 2 . . . . . . . . 4578 1 563 . 1 1 49 49 LYS C C 13 177.15 . . 1 . . . . . . . . 4578 1 564 . 1 1 49 49 LYS CA C 13 59.14 . . 1 . . . . . . . . 4578 1 565 . 1 1 49 49 LYS CB C 13 33.39 . . 1 . . . . . . . . 4578 1 566 . 1 1 49 49 LYS CG C 13 24.94 . . 1 . . . . . . . . 4578 1 567 . 1 1 49 49 LYS CD C 13 29.08 . . 1 . . . . . . . . 4578 1 568 . 1 1 49 49 LYS CE C 13 41.57 . . 1 . . . . . . . . 4578 1 569 . 1 1 49 49 LYS N N 15 116.42 . . 1 . . . . . . . . 4578 1 570 . 1 1 50 50 ASN H H 1 7.99 . . 1 . . . . . . . . 4578 1 571 . 1 1 50 50 ASN HA H 1 4.50 . . 1 . . . . . . . . 4578 1 572 . 1 1 50 50 ASN HB2 H 1 3.96 . . 2 . . . . . . . . 4578 1 573 . 1 1 50 50 ASN HB3 H 1 2.63 . . 2 . . . . . . . . 4578 1 574 . 1 1 50 50 ASN HD21 H 1 7.69 . . 2 . . . . . . . . 4578 1 575 . 1 1 50 50 ASN HD22 H 1 6.94 . . 2 . . . . . . . . 4578 1 576 . 1 1 50 50 ASN C C 13 175.97 . . 1 . . . . . . . . 4578 1 577 . 1 1 50 50 ASN CA C 13 53.92 . . 1 . . . . . . . . 4578 1 578 . 1 1 50 50 ASN CB C 13 39.60 . . 1 . . . . . . . . 4578 1 579 . 1 1 50 50 ASN CG C 13 175.69 . . 1 . . . . . . . . 4578 1 580 . 1 1 50 50 ASN N N 15 112.46 . . 1 . . . . . . . . 4578 1 581 . 1 1 50 50 ASN ND2 N 15 112.46 . . 1 . . . . . . . . 4578 1 582 . 1 1 51 51 GLY H H 1 7.49 . . 1 . . . . . . . . 4578 1 583 . 1 1 51 51 GLY HA2 H 1 3.60 . . 2 . . . . . . . . 4578 1 584 . 1 1 51 51 GLY HA3 H 1 1.91 . . 2 . . . . . . . . 4578 1 585 . 1 1 51 51 GLY C C 13 170.55 . . 1 . . . . . . . . 4578 1 586 . 1 1 51 51 GLY CA C 13 42.95 . . 1 . . . . . . . . 4578 1 587 . 1 1 51 51 GLY N N 15 111.13 . . 1 . . . . . . . . 4578 1 588 . 1 1 52 52 SER H H 1 7.07 . . 1 . . . . . . . . 4578 1 589 . 1 1 52 52 SER HA H 1 4.30 . . 1 . . . . . . . . 4578 1 590 . 1 1 52 52 SER HB2 H 1 2.88 . . 2 . . . . . . . . 4578 1 591 . 1 1 52 52 SER C C 13 171.82 . . 1 . . . . . . . . 4578 1 592 . 1 1 52 52 SER CA C 13 56.91 . . 1 . . . . . . . . 4578 1 593 . 1 1 52 52 SER CB C 13 65.02 . . 1 . . . . . . . . 4578 1 594 . 1 1 52 52 SER N N 15 108.75 . . 1 . . . . . . . . 4578 1 595 . 1 1 53 53 GLN H H 1 7.75 . . 1 . . . . . . . . 4578 1 596 . 1 1 53 53 GLN HA H 1 4.43 . . 1 . . . . . . . . 4578 1 597 . 1 1 53 53 GLN HB2 H 1 2.00 . . 2 . . . . . . . . 4578 1 598 . 1 1 53 53 GLN HG2 H 1 2.29 . . 2 . . . . . . . . 4578 1 599 . 1 1 53 53 GLN HG3 H 1 2.20 . . 2 . . . . . . . . 4578 1 600 . 1 1 53 53 GLN HE21 H 1 7.45 . . 2 . . . . . . . . 4578 1 601 . 1 1 53 53 GLN HE22 H 1 6.86 . . 2 . . . . . . . . 4578 1 602 . 1 1 53 53 GLN C C 13 175.42 . . 1 . . . . . . . . 4578 1 603 . 1 1 53 53 GLN CA C 13 56.76 . . 1 . . . . . . . . 4578 1 604 . 1 1 53 53 GLN CB C 13 30.89 . . 1 . . . . . . . . 4578 1 605 . 1 1 53 53 GLN CG C 13 32.95 . . 1 . . . . . . . . 4578 1 606 . 1 1 53 53 GLN CD C 13 179.77 . . 1 . . . . . . . . 4578 1 607 . 1 1 53 53 GLN N N 15 125.86 . . 1 . . . . . . . . 4578 1 608 . 1 1 53 53 GLN NE2 N 15 111.86 . . 1 . . . . . . . . 4578 1 609 . 1 1 54 54 GLY H H 1 8.72 . . 1 . . . . . . . . 4578 1 610 . 1 1 54 54 GLY HA2 H 1 4.21 . . 2 . . . . . . . . 4578 1 611 . 1 1 54 54 GLY HA3 H 1 4.00 . . 2 . . . . . . . . 4578 1 612 . 1 1 54 54 GLY C C 13 174.85 . . 1 . . . . . . . . 4578 1 613 . 1 1 54 54 GLY CA C 13 46.13 . . 1 . . . . . . . . 4578 1 614 . 1 1 54 54 GLY N N 15 111.68 . . 1 . . . . . . . . 4578 1 615 . 1 1 55 55 VAL H H 1 10.50 . . 1 . . . . . . . . 4578 1 616 . 1 1 55 55 VAL HA H 1 3.89 . . 1 . . . . . . . . 4578 1 617 . 1 1 55 55 VAL HB H 1 2.60 . . 1 . . . . . . . . 4578 1 618 . 1 1 55 55 VAL HG11 H 1 0.72 . . 1 . . . . . . . . 4578 1 619 . 1 1 55 55 VAL HG12 H 1 0.72 . . 1 . . . . . . . . 4578 1 620 . 1 1 55 55 VAL HG13 H 1 0.72 . . 1 . . . . . . . . 4578 1 621 . 1 1 55 55 VAL HG21 H 1 1.18 . . 1 . . . . . . . . 4578 1 622 . 1 1 55 55 VAL HG22 H 1 1.18 . . 1 . . . . . . . . 4578 1 623 . 1 1 55 55 VAL HG23 H 1 1.18 . . 1 . . . . . . . . 4578 1 624 . 1 1 55 55 VAL C C 13 177.71 . . 1 . . . . . . . . 4578 1 625 . 1 1 55 55 VAL CA C 13 65.93 . . 1 . . . . . . . . 4578 1 626 . 1 1 55 55 VAL CB C 13 32.75 . . 1 . . . . . . . . 4578 1 627 . 1 1 55 55 VAL CG1 C 13 21.07 . . 1 . . . . . . . . 4578 1 628 . 1 1 55 55 VAL CG2 C 13 23.08 . . 1 . . . . . . . . 4578 1 629 . 1 1 55 55 VAL N N 15 128.56 . . 1 . . . . . . . . 4578 1 630 . 1 1 56 56 TRP H H 1 10.79 . . 1 . . . . . . . . 4578 1 631 . 1 1 56 56 TRP HA H 1 4.83 . . 1 . . . . . . . . 4578 1 632 . 1 1 56 56 TRP HB2 H 1 3.70 . . 1 . . . . . . . . 4578 1 633 . 1 1 56 56 TRP HB3 H 1 3.89 . . 1 . . . . . . . . 4578 1 634 . 1 1 56 56 TRP HD1 H 1 7.82 . . 1 . . . . . . . . 4578 1 635 . 1 1 56 56 TRP HE1 H 1 12.75 . . 1 . . . . . . . . 4578 1 636 . 1 1 56 56 TRP HE3 H 1 8.06 . . 1 . . . . . . . . 4578 1 637 . 1 1 56 56 TRP HZ2 H 1 7.68 . . 1 . . . . . . . . 4578 1 638 . 1 1 56 56 TRP HZ3 H 1 7.29 . . 1 . . . . . . . . 4578 1 639 . 1 1 56 56 TRP HH2 H 1 7.12 . . 1 . . . . . . . . 4578 1 640 . 1 1 56 56 TRP C C 13 176.18 . . 1 . . . . . . . . 4578 1 641 . 1 1 56 56 TRP CA C 13 56.70 . . 1 . . . . . . . . 4578 1 642 . 1 1 56 56 TRP CB C 13 30.22 . . 1 . . . . . . . . 4578 1 643 . 1 1 56 56 TRP CD1 C 13 127.24 . . 1 . . . . . . . . 4578 1 644 . 1 1 56 56 TRP CE3 C 13 121.92 . . 1 . . . . . . . . 4578 1 645 . 1 1 56 56 TRP CZ2 C 13 114.19 . . 1 . . . . . . . . 4578 1 646 . 1 1 56 56 TRP CZ3 C 13 122.04 . . 1 . . . . . . . . 4578 1 647 . 1 1 56 56 TRP CH2 C 13 124.63 . . 1 . . . . . . . . 4578 1 648 . 1 1 56 56 TRP N N 15 122.69 . . 1 . . . . . . . . 4578 1 649 . 1 1 56 56 TRP NE1 N 15 135.09 . . 1 . . . . . . . . 4578 1 650 . 1 1 57 57 GLY H H 1 8.07 . . 1 . . . . . . . . 4578 1 651 . 1 1 57 57 GLY HA2 H 1 4.65 . . 2 . . . . . . . . 4578 1 652 . 1 1 57 57 GLY HA3 H 1 4.23 . . 2 . . . . . . . . 4578 1 653 . 1 1 57 57 GLY C C 13 171.99 . . 1 . . . . . . . . 4578 1 654 . 1 1 57 57 GLY CA C 13 45.77 . . 1 . . . . . . . . 4578 1 655 . 1 1 57 57 GLY N N 15 110.44 . . 1 . . . . . . . . 4578 1 656 . 1 1 58 58 PRO HA H 1 4.85 . . 1 . . . . . . . . 4578 1 657 . 1 1 58 58 PRO HB2 H 1 2.35 . . 2 . . . . . . . . 4578 1 658 . 1 1 58 58 PRO HG2 H 1 2.29 . . 2 . . . . . . . . 4578 1 659 . 1 1 58 58 PRO HG3 H 1 2.11 . . 2 . . . . . . . . 4578 1 660 . 1 1 58 58 PRO HD2 H 1 4.00 . . 2 . . . . . . . . 4578 1 661 . 1 1 58 58 PRO HD3 H 1 3.73 . . 2 . . . . . . . . 4578 1 662 . 1 1 58 58 PRO C C 13 176.85 . . 1 . . . . . . . . 4578 1 663 . 1 1 58 58 PRO CA C 13 63.34 . . 1 . . . . . . . . 4578 1 664 . 1 1 58 58 PRO CB C 13 32.60 . . 1 . . . . . . . . 4578 1 665 . 1 1 58 58 PRO CG C 13 26.33 . . 1 . . . . . . . . 4578 1 666 . 1 1 58 58 PRO CD C 13 49.17 . . 1 . . . . . . . . 4578 1 667 . 1 1 59 59 ILE H H 1 7.55 . . 1 . . . . . . . . 4578 1 668 . 1 1 59 59 ILE HA H 1 4.76 . . 1 . . . . . . . . 4578 1 669 . 1 1 59 59 ILE HB H 1 2.24 . . 1 . . . . . . . . 4578 1 670 . 1 1 59 59 ILE HG12 H 1 1.86 . . 2 . . . . . . . . 4578 1 671 . 1 1 59 59 ILE HG13 H 1 1.56 . . 2 . . . . . . . . 4578 1 672 . 1 1 59 59 ILE HG21 H 1 1.39 . . 1 . . . . . . . . 4578 1 673 . 1 1 59 59 ILE HG22 H 1 1.39 . . 1 . . . . . . . . 4578 1 674 . 1 1 59 59 ILE HG23 H 1 1.39 . . 1 . . . . . . . . 4578 1 675 . 1 1 59 59 ILE HD11 H 1 1.16 . . 1 . . . . . . . . 4578 1 676 . 1 1 59 59 ILE HD12 H 1 1.16 . . 1 . . . . . . . . 4578 1 677 . 1 1 59 59 ILE HD13 H 1 1.16 . . 1 . . . . . . . . 4578 1 678 . 1 1 59 59 ILE C C 13 174.50 . . 1 . . . . . . . . 4578 1 679 . 1 1 59 59 ILE CA C 13 57.79 . . 1 . . . . . . . . 4578 1 680 . 1 1 59 59 ILE CB C 13 39.40 . . 1 . . . . . . . . 4578 1 681 . 1 1 59 59 ILE CG1 C 13 27.54 . . 1 . . . . . . . . 4578 1 682 . 1 1 59 59 ILE CG2 C 13 16.69 . . 1 . . . . . . . . 4578 1 683 . 1 1 59 59 ILE CD1 C 13 12.15 . . 1 . . . . . . . . 4578 1 684 . 1 1 59 59 ILE N N 15 123.46 . . 1 . . . . . . . . 4578 1 685 . 1 1 60 60 PRO HA H 1 4.85 . . 1 . . . . . . . . 4578 1 686 . 1 1 60 60 PRO HB2 H 1 2.07 . . 2 . . . . . . . . 4578 1 687 . 1 1 60 60 PRO HB3 H 1 1.59 . . 2 . . . . . . . . 4578 1 688 . 1 1 60 60 PRO HG2 H 1 2.13 . . 2 . . . . . . . . 4578 1 689 . 1 1 60 60 PRO HG3 H 1 2.07 . . 2 . . . . . . . . 4578 1 690 . 1 1 60 60 PRO HD2 H 1 4.17 . . 2 . . . . . . . . 4578 1 691 . 1 1 60 60 PRO HD3 H 1 4.00 . . 2 . . . . . . . . 4578 1 692 . 1 1 60 60 PRO C C 13 175.94 . . 1 . . . . . . . . 4578 1 693 . 1 1 60 60 PRO CA C 13 62.44 . . 1 . . . . . . . . 4578 1 694 . 1 1 60 60 PRO CB C 13 32.50 . . 1 . . . . . . . . 4578 1 695 . 1 1 60 60 PRO CG C 13 26.74 . . 1 . . . . . . . . 4578 1 696 . 1 1 60 60 PRO CD C 13 50.81 . . 1 . . . . . . . . 4578 1 697 . 1 1 61 61 MET H H 1 8.75 . . 1 . . . . . . . . 4578 1 698 . 1 1 61 61 MET HA H 1 3.65 . . 1 . . . . . . . . 4578 1 699 . 1 1 61 61 MET HB2 H 1 -2.81 . . 1 . . . . . . . . 4578 1 700 . 1 1 61 61 MET HB3 H 1 -0.94 . . 1 . . . . . . . . 4578 1 701 . 1 1 61 61 MET HG2 H 1 -0.54 . . 1 . . . . . . . . 4578 1 702 . 1 1 61 61 MET HG3 H 1 -3.58 . . 1 . . . . . . . . 4578 1 703 . 1 1 61 61 MET HE1 H 1 -3.02 . . 1 . . . . . . . . 4578 1 704 . 1 1 61 61 MET HE2 H 1 -3.02 . . 1 . . . . . . . . 4578 1 705 . 1 1 61 61 MET HE3 H 1 -3.02 . . 1 . . . . . . . . 4578 1 706 . 1 1 61 61 MET C C 13 173.78 . . 1 . . . . . . . . 4578 1 707 . 1 1 61 61 MET CA C 13 52.30 . . 1 . . . . . . . . 4578 1 708 . 1 1 61 61 MET CB C 13 26.10 . . 1 . . . . . . . . 4578 1 709 . 1 1 61 61 MET CG C 13 22.54 . . 1 . . . . . . . . 4578 1 710 . 1 1 61 61 MET CE C 13 8.90 . . 1 . . . . . . . . 4578 1 711 . 1 1 61 61 MET N N 15 120.91 . . 1 . . . . . . . . 4578 1 712 . 1 1 62 62 PRO HA H 1 4.25 . . 1 . . . . . . . . 4578 1 713 . 1 1 62 62 PRO HB2 H 1 2.25 . . 2 . . . . . . . . 4578 1 714 . 1 1 62 62 PRO HB3 H 1 1.50 . . 2 . . . . . . . . 4578 1 715 . 1 1 62 62 PRO HG2 H 1 1.92 . . 2 . . . . . . . . 4578 1 716 . 1 1 62 62 PRO HG3 H 1 1.81 . . 2 . . . . . . . . 4578 1 717 . 1 1 62 62 PRO HD2 H 1 3.03 . . 2 . . . . . . . . 4578 1 718 . 1 1 62 62 PRO HD3 H 1 3.82 . . 2 . . . . . . . . 4578 1 719 . 1 1 62 62 PRO C C 13 171.85 . . 1 . . . . . . . . 4578 1 720 . 1 1 62 62 PRO CA C 13 60.79 . . 1 . . . . . . . . 4578 1 721 . 1 1 62 62 PRO CB C 13 29.99 . . 1 . . . . . . . . 4578 1 722 . 1 1 62 62 PRO CG C 13 26.74 . . 1 . . . . . . . . 4578 1 723 . 1 1 62 62 PRO CD C 13 50.82 . . 1 . . . . . . . . 4578 1 724 . 1 1 63 63 PRO HA H 1 3.15 . . 1 . . . . . . . . 4578 1 725 . 1 1 63 63 PRO HB2 H 1 2.16 . . 2 . . . . . . . . 4578 1 726 . 1 1 63 63 PRO HB3 H 1 1.53 . . 2 . . . . . . . . 4578 1 727 . 1 1 63 63 PRO HG2 H 1 1.80 . . 2 . . . . . . . . 4578 1 728 . 1 1 63 63 PRO HG3 H 1 1.66 . . 2 . . . . . . . . 4578 1 729 . 1 1 63 63 PRO HD2 H 1 3.33 . . 2 . . . . . . . . 4578 1 730 . 1 1 63 63 PRO HD3 H 1 3.28 . . 2 . . . . . . . . 4578 1 731 . 1 1 63 63 PRO C C 13 175.48 . . 1 . . . . . . . . 4578 1 732 . 1 1 63 63 PRO CA C 13 63.00 . . 1 . . . . . . . . 4578 1 733 . 1 1 63 63 PRO CB C 13 31.82 . . 1 . . . . . . . . 4578 1 734 . 1 1 63 63 PRO CG C 13 26.91 . . 1 . . . . . . . . 4578 1 735 . 1 1 63 63 PRO CD C 13 49.52 . . 1 . . . . . . . . 4578 1 736 . 1 1 64 64 ASN H H 1 6.83 . . 1 . . . . . . . . 4578 1 737 . 1 1 64 64 ASN HA H 1 4.82 . . 1 . . . . . . . . 4578 1 738 . 1 1 64 64 ASN HB2 H 1 2.51 . . 1 . . . . . . . . 4578 1 739 . 1 1 64 64 ASN HB3 H 1 2.11 . . 1 . . . . . . . . 4578 1 740 . 1 1 64 64 ASN HD21 H 1 7.43 . . 2 . . . . . . . . 4578 1 741 . 1 1 64 64 ASN HD22 H 1 3.25 . . 2 . . . . . . . . 4578 1 742 . 1 1 64 64 ASN C C 13 174.35 . . 1 . . . . . . . . 4578 1 743 . 1 1 64 64 ASN CA C 13 52.23 . . 1 . . . . . . . . 4578 1 744 . 1 1 64 64 ASN CB C 13 42.45 . . 1 . . . . . . . . 4578 1 745 . 1 1 64 64 ASN N N 15 117.84 . . 1 . . . . . . . . 4578 1 746 . 1 1 64 64 ASN ND2 N 15 118.66 . . 1 . . . . . . . . 4578 1 747 . 1 1 65 65 ALA H H 1 8.87 . . 1 . . . . . . . . 4578 1 748 . 1 1 65 65 ALA HA H 1 4.57 . . 1 . . . . . . . . 4578 1 749 . 1 1 65 65 ALA HB1 H 1 1.39 . . 1 . . . . . . . . 4578 1 750 . 1 1 65 65 ALA HB2 H 1 1.39 . . 1 . . . . . . . . 4578 1 751 . 1 1 65 65 ALA HB3 H 1 1.39 . . 1 . . . . . . . . 4578 1 752 . 1 1 65 65 ALA C C 13 175.72 . . 1 . . . . . . . . 4578 1 753 . 1 1 65 65 ALA CA C 13 51.25 . . 1 . . . . . . . . 4578 1 754 . 1 1 65 65 ALA CB C 13 16.14 . . 1 . . . . . . . . 4578 1 755 . 1 1 65 65 ALA N N 15 128.60 . . 1 . . . . . . . . 4578 1 756 . 1 1 66 66 VAL H H 1 7.63 . . 1 . . . . . . . . 4578 1 757 . 1 1 66 66 VAL HA H 1 4.89 . . 1 . . . . . . . . 4578 1 758 . 1 1 66 66 VAL HB H 1 2.52 . . 1 . . . . . . . . 4578 1 759 . 1 1 66 66 VAL HG11 H 1 0.82 . . 1 . . . . . . . . 4578 1 760 . 1 1 66 66 VAL HG12 H 1 0.82 . . 1 . . . . . . . . 4578 1 761 . 1 1 66 66 VAL HG13 H 1 0.82 . . 1 . . . . . . . . 4578 1 762 . 1 1 66 66 VAL HG21 H 1 0.69 . . 1 . . . . . . . . 4578 1 763 . 1 1 66 66 VAL HG22 H 1 0.69 . . 1 . . . . . . . . 4578 1 764 . 1 1 66 66 VAL HG23 H 1 0.69 . . 1 . . . . . . . . 4578 1 765 . 1 1 66 66 VAL C C 13 174.90 . . 1 . . . . . . . . 4578 1 766 . 1 1 66 66 VAL CA C 13 57.72 . . 1 . . . . . . . . 4578 1 767 . 1 1 66 66 VAL CB C 13 34.30 . . 1 . . . . . . . . 4578 1 768 . 1 1 66 66 VAL CG1 C 13 21.84 . . 1 . . . . . . . . 4578 1 769 . 1 1 66 66 VAL CG2 C 13 18.96 . . 1 . . . . . . . . 4578 1 770 . 1 1 66 66 VAL N N 15 115.10 . . 1 . . . . . . . . 4578 1 771 . 1 1 67 67 SER H H 1 9.22 . . 1 . . . . . . . . 4578 1 772 . 1 1 67 67 SER HA H 1 4.66 . . 1 . . . . . . . . 4578 1 773 . 1 1 67 67 SER HB2 H 1 4.48 . . 1 . . . . . . . . 4578 1 774 . 1 1 67 67 SER HB3 H 1 4.01 . . 1 . . . . . . . . 4578 1 775 . 1 1 67 67 SER C C 13 175.03 . . 1 . . . . . . . . 4578 1 776 . 1 1 67 67 SER CA C 13 56.70 . . 1 . . . . . . . . 4578 1 777 . 1 1 67 67 SER CB C 13 65.60 . . 1 . . . . . . . . 4578 1 778 . 1 1 67 67 SER N N 15 119.56 . . 1 . . . . . . . . 4578 1 779 . 1 1 68 68 ASP H H 1 9.01 . . 1 . . . . . . . . 4578 1 780 . 1 1 68 68 ASP HA H 1 4.36 . . 1 . . . . . . . . 4578 1 781 . 1 1 68 68 ASP HB2 H 1 2.75 . . 2 . . . . . . . . 4578 1 782 . 1 1 68 68 ASP C C 13 178.34 . . 1 . . . . . . . . 4578 1 783 . 1 1 68 68 ASP CA C 13 58.27 . . 1 . . . . . . . . 4578 1 784 . 1 1 68 68 ASP CB C 13 39.69 . . 1 . . . . . . . . 4578 1 785 . 1 1 68 68 ASP N N 15 121.88 . . 1 . . . . . . . . 4578 1 786 . 1 1 69 69 ASP H H 1 8.51 . . 1 . . . . . . . . 4578 1 787 . 1 1 69 69 ASP HA H 1 4.47 . . 1 . . . . . . . . 4578 1 788 . 1 1 69 69 ASP HB2 H 1 2.69 . . 2 . . . . . . . . 4578 1 789 . 1 1 69 69 ASP C C 13 178.86 . . 1 . . . . . . . . 4578 1 790 . 1 1 69 69 ASP CA C 13 57.26 . . 1 . . . . . . . . 4578 1 791 . 1 1 69 69 ASP CB C 13 40.47 . . 1 . . . . . . . . 4578 1 792 . 1 1 69 69 ASP N N 15 119.46 . . 1 . . . . . . . . 4578 1 793 . 1 1 70 70 GLU H H 1 7.92 . . 1 . . . . . . . . 4578 1 794 . 1 1 70 70 GLU HA H 1 3.68 . . 1 . . . . . . . . 4578 1 795 . 1 1 70 70 GLU HB2 H 1 2.58 . . 2 . . . . . . . . 4578 1 796 . 1 1 70 70 GLU HB3 H 1 1.75 . . 2 . . . . . . . . 4578 1 797 . 1 1 70 70 GLU HG2 H 1 2.56 . . 2 . . . . . . . . 4578 1 798 . 1 1 70 70 GLU HG3 H 1 2.44 . . 2 . . . . . . . . 4578 1 799 . 1 1 70 70 GLU C C 13 178.19 . . 1 . . . . . . . . 4578 1 800 . 1 1 70 70 GLU CA C 13 58.87 . . 1 . . . . . . . . 4578 1 801 . 1 1 70 70 GLU CB C 13 29.78 . . 1 . . . . . . . . 4578 1 802 . 1 1 70 70 GLU CG C 13 36.02 . . 1 . . . . . . . . 4578 1 803 . 1 1 70 70 GLU N N 15 121.92 . . 1 . . . . . . . . 4578 1 804 . 1 1 71 71 ALA H H 1 8.84 . . 1 . . . . . . . . 4578 1 805 . 1 1 71 71 ALA HA H 1 4.05 . . 1 . . . . . . . . 4578 1 806 . 1 1 71 71 ALA HB1 H 1 1.66 . . 1 . . . . . . . . 4578 1 807 . 1 1 71 71 ALA HB2 H 1 1.66 . . 1 . . . . . . . . 4578 1 808 . 1 1 71 71 ALA HB3 H 1 1.66 . . 1 . . . . . . . . 4578 1 809 . 1 1 71 71 ALA C C 13 179.07 . . 1 . . . . . . . . 4578 1 810 . 1 1 71 71 ALA CA C 13 55.90 . . 1 . . . . . . . . 4578 1 811 . 1 1 71 71 ALA CB C 13 17.81 . . 1 . . . . . . . . 4578 1 812 . 1 1 71 71 ALA N N 15 121.76 . . 1 . . . . . . . . 4578 1 813 . 1 1 72 72 GLN H H 1 8.08 . . 1 . . . . . . . . 4578 1 814 . 1 1 72 72 GLN HA H 1 4.05 . . 1 . . . . . . . . 4578 1 815 . 1 1 72 72 GLN HB2 H 1 2.30 . . 2 . . . . . . . . 4578 1 816 . 1 1 72 72 GLN HG2 H 1 2.61 . . 2 . . . . . . . . 4578 1 817 . 1 1 72 72 GLN HG3 H 1 2.44 . . 2 . . . . . . . . 4578 1 818 . 1 1 72 72 GLN HE21 H 1 7.63 . . 2 . . . . . . . . 4578 1 819 . 1 1 72 72 GLN HE22 H 1 6.72 . . 2 . . . . . . . . 4578 1 820 . 1 1 72 72 GLN C C 13 177.80 . . 1 . . . . . . . . 4578 1 821 . 1 1 72 72 GLN CA C 13 59.71 . . 1 . . . . . . . . 4578 1 822 . 1 1 72 72 GLN CB C 13 27.94 . . 1 . . . . . . . . 4578 1 823 . 1 1 72 72 GLN CG C 13 33.92 . . 1 . . . . . . . . 4578 1 824 . 1 1 72 72 GLN CD C 13 179.84 . . 1 . . . . . . . . 4578 1 825 . 1 1 72 72 GLN N N 15 117.57 . . 1 . . . . . . . . 4578 1 826 . 1 1 72 72 GLN NE2 N 15 112.10 . . 1 . . . . . . . . 4578 1 827 . 1 1 73 73 THR H H 1 8.33 . . 1 . . . . . . . . 4578 1 828 . 1 1 73 73 THR HA H 1 3.96 . . 1 . . . . . . . . 4578 1 829 . 1 1 73 73 THR HB H 1 4.40 . . 1 . . . . . . . . 4578 1 830 . 1 1 73 73 THR HG21 H 1 1.26 . . 1 . . . . . . . . 4578 1 831 . 1 1 73 73 THR HG22 H 1 1.26 . . 1 . . . . . . . . 4578 1 832 . 1 1 73 73 THR HG23 H 1 1.26 . . 1 . . . . . . . . 4578 1 833 . 1 1 73 73 THR C C 13 177.49 . . 1 . . . . . . . . 4578 1 834 . 1 1 73 73 THR CA C 13 66.90 . . 1 . . . . . . . . 4578 1 835 . 1 1 73 73 THR CB C 13 68.45 . . 1 . . . . . . . . 4578 1 836 . 1 1 73 73 THR CG2 C 13 21.43 . . 1 . . . . . . . . 4578 1 837 . 1 1 73 73 THR N N 15 118.98 . . 1 . . . . . . . . 4578 1 838 . 1 1 74 74 LEU N N 15 122.64 . . 1 . . . . . . . . 4578 1 839 . 1 1 74 74 LEU HA H 1 4.43 . . 1 . . . . . . . . 4578 1 840 . 1 1 74 74 LEU HB2 H 1 2.40 . . 1 . . . . . . . . 4578 1 841 . 1 1 74 74 LEU HB3 H 1 1.77 . . 1 . . . . . . . . 4578 1 842 . 1 1 74 74 LEU HG H 1 2.10 . . 1 . . . . . . . . 4578 1 843 . 1 1 74 74 LEU HD11 H 1 1.27 . . 2 . . . . . . . . 4578 1 844 . 1 1 74 74 LEU HD12 H 1 1.27 . . 2 . . . . . . . . 4578 1 845 . 1 1 74 74 LEU HD13 H 1 1.27 . . 2 . . . . . . . . 4578 1 846 . 1 1 74 74 LEU HD21 H 1 1.09 . . 2 . . . . . . . . 4578 1 847 . 1 1 74 74 LEU HD22 H 1 1.09 . . 2 . . . . . . . . 4578 1 848 . 1 1 74 74 LEU HD23 H 1 1.09 . . 2 . . . . . . . . 4578 1 849 . 1 1 74 74 LEU C C 13 177.90 . . 1 . . . . . . . . 4578 1 850 . 1 1 74 74 LEU CA C 13 58.52 . . 1 . . . . . . . . 4578 1 851 . 1 1 74 74 LEU CB C 13 42.41 . . 1 . . . . . . . . 4578 1 852 . 1 1 74 74 LEU CG C 13 27.35 . . 1 . . . . . . . . 4578 1 853 . 1 1 74 74 LEU CD1 C 13 26.25 . . 2 . . . . . . . . 4578 1 854 . 1 1 74 74 LEU CD2 C 13 23.44 . . 2 . . . . . . . . 4578 1 855 . 1 1 74 74 LEU H H 1 8.70 . . 1 . . . . . . . . 4578 1 856 . 1 1 75 75 ALA H H 1 8.78 . . 1 . . . . . . . . 4578 1 857 . 1 1 75 75 ALA HA H 1 4.11 . . 1 . . . . . . . . 4578 1 858 . 1 1 75 75 ALA HB1 H 1 1.76 . . 1 . . . . . . . . 4578 1 859 . 1 1 75 75 ALA HB2 H 1 1.76 . . 1 . . . . . . . . 4578 1 860 . 1 1 75 75 ALA HB3 H 1 1.76 . . 1 . . . . . . . . 4578 1 861 . 1 1 75 75 ALA C C 13 178.64 . . 1 . . . . . . . . 4578 1 862 . 1 1 75 75 ALA CA C 13 56.23 . . 1 . . . . . . . . 4578 1 863 . 1 1 75 75 ALA CB C 13 20.10 . . 1 . . . . . . . . 4578 1 864 . 1 1 75 75 ALA N N 15 123.14 . . 1 . . . . . . . . 4578 1 865 . 1 1 76 76 LYS H H 1 8.38 . . 1 . . . . . . . . 4578 1 866 . 1 1 76 76 LYS HA H 1 3.99 . . 1 . . . . . . . . 4578 1 867 . 1 1 76 76 LYS HB2 H 1 2.07 . . 2 . . . . . . . . 4578 1 868 . 1 1 76 76 LYS HG2 H 1 1.72 . . 2 . . . . . . . . 4578 1 869 . 1 1 76 76 LYS HG3 H 1 1.55 . . 2 . . . . . . . . 4578 1 870 . 1 1 76 76 LYS HD2 H 1 1.84 . . 2 . . . . . . . . 4578 1 871 . 1 1 76 76 LYS HE2 H 1 3.09 . . 2 . . . . . . . . 4578 1 872 . 1 1 76 76 LYS C C 13 178.99 . . 1 . . . . . . . . 4578 1 873 . 1 1 76 76 LYS CA C 13 60.11 . . 1 . . . . . . . . 4578 1 874 . 1 1 76 76 LYS CB C 13 32.67 . . 1 . . . . . . . . 4578 1 875 . 1 1 76 76 LYS CG C 13 25.19 . . 1 . . . . . . . . 4578 1 876 . 1 1 76 76 LYS CD C 13 29.46 . . 1 . . . . . . . . 4578 1 877 . 1 1 76 76 LYS CE C 13 41.88 . . 1 . . . . . . . . 4578 1 878 . 1 1 76 76 LYS N N 15 117.19 . . 1 . . . . . . . . 4578 1 879 . 1 1 77 77 TRP H H 1 8.01 . . 1 . . . . . . . . 4578 1 880 . 1 1 77 77 TRP HA H 1 4.50 . . 1 . . . . . . . . 4578 1 881 . 1 1 77 77 TRP HB2 H 1 3.31 . . 1 . . . . . . . . 4578 1 882 . 1 1 77 77 TRP HB3 H 1 3.66 . . 1 . . . . . . . . 4578 1 883 . 1 1 77 77 TRP HD1 H 1 7.35 . . 1 . . . . . . . . 4578 1 884 . 1 1 77 77 TRP HE1 H 1 10.32 . . 1 . . . . . . . . 4578 1 885 . 1 1 77 77 TRP HE3 H 1 7.49 . . 1 . . . . . . . . 4578 1 886 . 1 1 77 77 TRP HZ2 H 1 7.29 . . 1 . . . . . . . . 4578 1 887 . 1 1 77 77 TRP HZ3 H 1 6.55 . . 1 . . . . . . . . 4578 1 888 . 1 1 77 77 TRP HH2 H 1 6.88 . . 1 . . . . . . . . 4578 1 889 . 1 1 77 77 TRP CA C 13 60.51 . . 1 . . . . . . . . 4578 1 890 . 1 1 77 77 TRP CB C 13 28.09 . . 1 . . . . . . . . 4578 1 891 . 1 1 77 77 TRP CD1 C 13 126.64 . . 1 . . . . . . . . 4578 1 892 . 1 1 77 77 TRP CE3 C 13 119.92 . . 1 . . . . . . . . 4578 1 893 . 1 1 77 77 TRP CZ2 C 13 113.44 . . 1 . . . . . . . . 4578 1 894 . 1 1 77 77 TRP CZ3 C 13 121.61 . . 1 . . . . . . . . 4578 1 895 . 1 1 77 77 TRP CH2 C 13 123.26 . . 1 . . . . . . . . 4578 1 896 . 1 1 77 77 TRP C C 13 180.13 . . 1 . . . . . . . . 4578 1 897 . 1 1 77 77 TRP N N 15 121.42 . . 1 . . . . . . . . 4578 1 898 . 1 1 77 77 TRP NE1 N 15 131.71 . . 1 . . . . . . . . 4578 1 899 . 1 1 78 78 ILE H H 1 8.94 . . 1 . . . . . . . . 4578 1 900 . 1 1 78 78 ILE HA H 1 2.64 . . 1 . . . . . . . . 4578 1 901 . 1 1 78 78 ILE HB H 1 1.90 . . 1 . . . . . . . . 4578 1 902 . 1 1 78 78 ILE HG12 H 1 1.73 . . 2 . . . . . . . . 4578 1 903 . 1 1 78 78 ILE HG13 H 1 -0.68 . . 2 . . . . . . . . 4578 1 904 . 1 1 78 78 ILE HG21 H 1 0.71 . . 1 . . . . . . . . 4578 1 905 . 1 1 78 78 ILE HG22 H 1 0.71 . . 1 . . . . . . . . 4578 1 906 . 1 1 78 78 ILE HG23 H 1 0.71 . . 1 . . . . . . . . 4578 1 907 . 1 1 78 78 ILE HD11 H 1 1.14 . . 1 . . . . . . . . 4578 1 908 . 1 1 78 78 ILE HD12 H 1 1.14 . . 1 . . . . . . . . 4578 1 909 . 1 1 78 78 ILE HD13 H 1 1.14 . . 1 . . . . . . . . 4578 1 910 . 1 1 78 78 ILE C C 13 177.13 . . 1 . . . . . . . . 4578 1 911 . 1 1 78 78 ILE CA C 13 66.15 . . 1 . . . . . . . . 4578 1 912 . 1 1 78 78 ILE CB C 13 37.74 . . 1 . . . . . . . . 4578 1 913 . 1 1 78 78 ILE CG1 C 13 29.95 . . 1 . . . . . . . . 4578 1 914 . 1 1 78 78 ILE CG2 C 13 16.54 . . 1 . . . . . . . . 4578 1 915 . 1 1 78 78 ILE CD1 C 13 16.71 . . 1 . . . . . . . . 4578 1 916 . 1 1 78 78 ILE N N 15 124.88 . . 1 . . . . . . . . 4578 1 917 . 1 1 79 79 LEU H H 1 8.12 . . 1 . . . . . . . . 4578 1 918 . 1 1 79 79 LEU HA H 1 3.97 . . 1 . . . . . . . . 4578 1 919 . 1 1 79 79 LEU HB2 H 1 2.03 . . 2 . . . . . . . . 4578 1 920 . 1 1 79 79 LEU HB3 H 1 1.71 . . 2 . . . . . . . . 4578 1 921 . 1 1 79 79 LEU HG H 1 1.98 . . 1 . . . . . . . . 4578 1 922 . 1 1 79 79 LEU HD11 H 1 1.08 . . 2 . . . . . . . . 4578 1 923 . 1 1 79 79 LEU HD12 H 1 1.08 . . 2 . . . . . . . . 4578 1 924 . 1 1 79 79 LEU HD13 H 1 1.08 . . 2 . . . . . . . . 4578 1 925 . 1 1 79 79 LEU HD21 H 1 0.98 . . 2 . . . . . . . . 4578 1 926 . 1 1 79 79 LEU HD22 H 1 0.98 . . 2 . . . . . . . . 4578 1 927 . 1 1 79 79 LEU HD23 H 1 0.98 . . 2 . . . . . . . . 4578 1 928 . 1 1 79 79 LEU C C 13 177.35 . . 1 . . . . . . . . 4578 1 929 . 1 1 79 79 LEU CA C 13 57.40 . . 1 . . . . . . . . 4578 1 930 . 1 1 79 79 LEU CB C 13 41.26 . . 1 . . . . . . . . 4578 1 931 . 1 1 79 79 LEU CG C 13 27.22 . . 1 . . . . . . . . 4578 1 932 . 1 1 79 79 LEU CD1 C 13 23.41 . . 2 . . . . . . . . 4578 1 933 . 1 1 79 79 LEU CD2 C 13 25.38 . . 2 . . . . . . . . 4578 1 934 . 1 1 79 79 LEU N N 15 116.60 . . 1 . . . . . . . . 4578 1 935 . 1 1 80 80 SER H H 1 7.55 . . 1 . . . . . . . . 4578 1 936 . 1 1 80 80 SER HA H 1 4.54 . . 1 . . . . . . . . 4578 1 937 . 1 1 80 80 SER HB2 H 1 4.17 . . 2 . . . . . . . . 4578 1 938 . 1 1 80 80 SER HB3 H 1 4.08 . . 2 . . . . . . . . 4578 1 939 . 1 1 80 80 SER C C 13 174.53 . . 1 . . . . . . . . 4578 1 940 . 1 1 80 80 SER CA C 13 59.20 . . 1 . . . . . . . . 4578 1 941 . 1 1 80 80 SER CB C 13 63.80 . . 1 . . . . . . . . 4578 1 942 . 1 1 80 80 SER N N 15 113.95 . . 1 . . . . . . . . 4578 1 943 . 1 1 81 81 GLN H H 1 7.47 . . 1 . . . . . . . . 4578 1 944 . 1 1 81 81 GLN HA H 1 4.03 . . 1 . . . . . . . . 4578 1 945 . 1 1 81 81 GLN HB2 H 1 1.89 . . 2 . . . . . . . . 4578 1 946 . 1 1 81 81 GLN HB3 H 1 1.71 . . 2 . . . . . . . . 4578 1 947 . 1 1 81 81 GLN HG2 H 1 2.31 . . 2 . . . . . . . . 4578 1 948 . 1 1 81 81 GLN HG3 H 1 1.33 . . 2 . . . . . . . . 4578 1 949 . 1 1 81 81 GLN HE21 H 1 6.01 . . 2 . . . . . . . . 4578 1 950 . 1 1 81 81 GLN HE22 H 1 5.36 . . 2 . . . . . . . . 4578 1 951 . 1 1 81 81 GLN C C 13 174.25 . . 1 . . . . . . . . 4578 1 952 . 1 1 81 81 GLN CA C 13 54.70 . . 1 . . . . . . . . 4578 1 953 . 1 1 81 81 GLN CB C 13 26.20 . . 1 . . . . . . . . 4578 1 954 . 1 1 81 81 GLN CG C 13 32.26 . . 1 . . . . . . . . 4578 1 955 . 1 1 81 81 GLN CD C 13 177.49 . . 1 . . . . . . . . 4578 1 956 . 1 1 81 81 GLN N N 15 121.59 . . 1 . . . . . . . . 4578 1 957 . 1 1 81 81 GLN NE2 N 15 111.52 . . 1 . . . . . . . . 4578 1 958 . 1 1 82 82 LYS H H 1 7.55 . . 1 . . . . . . . . 4578 1 959 . 1 1 82 82 LYS HA H 1 4.11 . . 1 . . . . . . . . 4578 1 960 . 1 1 82 82 LYS HB2 H 1 1.80 . . 2 . . . . . . . . 4578 1 961 . 1 1 82 82 LYS HB3 H 1 1.71 . . 2 . . . . . . . . 4578 1 962 . 1 1 82 82 LYS HG2 H 1 1.39 . . 2 . . . . . . . . 4578 1 963 . 1 1 82 82 LYS HD2 H 1 1.76 . . 2 . . . . . . . . 4578 1 964 . 1 1 82 82 LYS HE2 H 1 3.06 . . 2 . . . . . . . . 4578 1 965 . 1 1 82 82 LYS CA C 13 57.38 . . 1 . . . . . . . . 4578 1 966 . 1 1 82 82 LYS CB C 13 33.80 . . 1 . . . . . . . . 4578 1 967 . 1 1 82 82 LYS CG C 13 24.41 . . 1 . . . . . . . . 4578 1 968 . 1 1 82 82 LYS CD C 13 29.07 . . 1 . . . . . . . . 4578 1 969 . 1 1 82 82 LYS CE C 13 42.20 . . 1 . . . . . . . . 4578 1 970 . 1 1 82 82 LYS N N 15 125.69 . . 1 . . . . . . . . 4578 1 stop_ save_