data_5406 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5406 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Human Cytochrome c ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-06-27 _Entry.Accession_date 2002-07-01 _Entry.Last_release_date 2003-07-30 _Entry.Original_release_date 2003-07-30 _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 Wen-Yih Jeng . . . 5406 2 Woei-Jer Chuang . . . 5406 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5406 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 756 5406 '13C chemical shifts' 219 5406 '15N chemical shifts' 103 5406 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 . . 2003-07-30 2002-06-27 original author . 5406 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5406 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22564832 _Citation.DOI . _Citation.PubMed_ID 12678434 _Citation.Full_citation . _Citation.Title ; Expression and Characterization of Recombinant Human Cytochrome c in E. coli ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Bioenerg. Biomembr.' _Citation.Journal_name_full . _Citation.Journal_volume 34 _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 423 _Citation.Page_last 431 _Citation.Year 2002 _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 Wen-Yih Jeng . . . 5406 1 2 Chiu-Yueh Chen . . . 5406 1 3 Hsien-Chang Chang . . . 5406 1 4 Woei-Jer Chuang . . . 5406 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'cytochrome c' 5406 1 'ferrocytochrome c' 5406 1 hemeprotein 5406 1 'electron transfer' 5406 1 'resonance assignment' 5406 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Cyt_c _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Cyt_c _Assembly.Entry_ID 5406 _Assembly.ID 1 _Assembly.Name 'cytochrome c' _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 yes _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 5406 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 'cytochrome c peptide' 1 $Cyt_c . . . native . . . . . 5406 1 2 'heme c' 2 $HEC . . . native . . . . . 5406 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 'metal coordination' single . 1 . 1 CYS 14 14 SG . 2 . 2 HEC 1 1 FE . . . . . . . . . . 5406 1 2 'metal coordination' single . 1 . 1 CYS 17 17 SG . 2 . 2 HEC 1 1 FE . . . . . . . . . . 5406 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cytochrome c' system 5406 1 'Cyt c' abbreviation 5406 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron transfer' 5406 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Cyt_c _Entity.Sf_category entity _Entity.Sf_framecode Cyt_c _Entity.Entry_ID 5406 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cytochrome c' _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 ; GDVEKGKKIFIMKCSQCHTV EKGGKHKTGPNLHGLFGRKT GQAPGYSYTAANKNKGIIWG EDTLMEYLENPKKYIPGTKM IFVGIKKKEERADLIAYLKK ATNE ; _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 104 _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 12234 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _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 . . SWISS-PROT Q5RFH4 . 'Cytochrome c' . . . . . 100.00 105 100.00 100.00 6.14e-54 . . . . 5406 1 . . SWISS-PROT Q52V08 . 'Cytochrome c' . . . . . 100.00 105 99.04 99.04 2.15e-53 . . . . 5406 1 . . SWISS-PROT P99999 . 'Cytochrome c' . . . . . 100.00 105 100.00 100.00 6.14e-54 . . . . 5406 1 . . SWISS-PROT P99998 . 'Cytochrome c' . . . . . 100.00 105 100.00 100.00 6.14e-54 . . . . 5406 1 . . SWISS-PROT P00002 . 'Cytochrome c' . . . . . 100.00 105 99.04 99.04 2.15e-53 . . . . 5406 1 . . REF XP_001140708 . 'PREDICTED: similar to cytochrome c [Pan troglodytes]' . . . . . 100.00 105 100.00 100.00 6.14e-54 . . . . 5406 1 . . REF XP_001095458 . 'PREDICTED: similar to cytochrome c isoform 2 [Macaca mulatta]' . . . . . 100.00 105 99.04 99.04 2.15e-53 . . . . 5406 1 . . REF XP_001095344 . 'PREDICTED: similar to cytochrome c isoform 1 [Macaca mulatta]' . . . . . 100.00 105 99.04 99.04 2.15e-53 . . . . 5406 1 . . REF NP_061820 . 'cytochrome c [Homo sapiens]' . . . . . 100.00 105 100.00 100.00 6.14e-54 . . . . 5406 1 . . REF NP_001065289 . 'cytochrome c, somatic [Pan troglodytes]' . . . . . 100.00 105 100.00 100.00 6.14e-54 . . . . 5406 1 . . PRF 630485A . 'cytochrome c' . . . . . 100.00 104 100.00 100.00 7.25e-54 . . . . 5406 1 . . GenBank AAH09578 . 'Cytochrome c, somatic [Homo sapiens]' . . . . . 100.00 105 100.00 100.00 6.14e-54 . . . . 5406 1 . . GenBank AAH08477 . 'Cytochrome c, somatic [Homo sapiens]' . . . . . 100.00 105 100.00 100.00 6.14e-54 . . . . 5406 1 . . GenBank AAH08475 . 'Cytochrome c, somatic [Homo sapiens]' . . . . . 100.00 105 100.00 100.00 6.14e-54 . . . . 5406 1 . . GenBank AAH05299 . 'Cytochrome c, somatic [Homo sapiens]' . . . . . 100.00 105 100.00 100.00 6.14e-54 . . . . 5406 1 . . GenBank AAA35732 . 'cytochrome c' . . . . . 100.00 105 100.00 100.00 6.14e-54 . . . . 5406 1 . . EMBL CAL38301 . 'hypothetical protein [synthetic construct]' . . . . . 100.00 105 100.00 100.00 6.14e-54 . . . . 5406 1 . . EMBL CAL38091 . 'hypothetical protein [synthetic construct]' . . . . . 100.00 105 100.00 100.00 6.14e-54 . . . . 5406 1 . . EMBL CAH89483 . 'hypothetical protein [Pongo abelii]' . . . . . 100.00 105 100.00 100.00 6.14e-54 . . . . 5406 1 . . EMBL CAG46972 . 'CYCS [Homo sapiens]' . . . . . 100.00 105 100.00 100.00 6.14e-54 . . . . 5406 1 . . EMBL CAD28485 . 'hypothetical protein [Homo sapiens]' . . . . . 100.00 105 100.00 100.00 6.14e-54 . . . . 5406 1 . . DBJ BAG34778 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 105 100.00 100.00 6.14e-54 . . . . 5406 1 . . PDB 1J3S . 'Solution Structure Of Reduced Recombinant Human Cytochrome C' . . . . . 100.00 104 100.00 100.00 7.25e-54 . . . . 5406 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'cytochrome c' common 5406 1 'Cyt c' abbreviation 5406 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 1 GLY . 5406 1 2 2 ASP . 5406 1 3 3 VAL . 5406 1 4 4 GLU . 5406 1 5 5 LYS . 5406 1 6 6 GLY . 5406 1 7 7 LYS . 5406 1 8 8 LYS . 5406 1 9 9 ILE . 5406 1 10 10 PHE . 5406 1 11 11 ILE . 5406 1 12 12 MET . 5406 1 13 13 LYS . 5406 1 14 14 CYS . 5406 1 15 15 SER . 5406 1 16 16 GLN . 5406 1 17 17 CYS . 5406 1 18 18 HIS . 5406 1 19 19 THR . 5406 1 20 20 VAL . 5406 1 21 21 GLU . 5406 1 22 22 LYS . 5406 1 23 23 GLY . 5406 1 24 24 GLY . 5406 1 25 25 LYS . 5406 1 26 26 HIS . 5406 1 27 27 LYS . 5406 1 28 28 THR . 5406 1 29 29 GLY . 5406 1 30 30 PRO . 5406 1 31 31 ASN . 5406 1 32 32 LEU . 5406 1 33 33 HIS . 5406 1 34 34 GLY . 5406 1 35 35 LEU . 5406 1 36 36 PHE . 5406 1 37 37 GLY . 5406 1 38 38 ARG . 5406 1 39 39 LYS . 5406 1 40 40 THR . 5406 1 41 41 GLY . 5406 1 42 42 GLN . 5406 1 43 43 ALA . 5406 1 44 44 PRO . 5406 1 45 45 GLY . 5406 1 46 46 TYR . 5406 1 47 47 SER . 5406 1 48 48 TYR . 5406 1 49 49 THR . 5406 1 50 50 ALA . 5406 1 51 51 ALA . 5406 1 52 52 ASN . 5406 1 53 53 LYS . 5406 1 54 54 ASN . 5406 1 55 55 LYS . 5406 1 56 56 GLY . 5406 1 57 57 ILE . 5406 1 58 58 ILE . 5406 1 59 59 TRP . 5406 1 60 60 GLY . 5406 1 61 61 GLU . 5406 1 62 62 ASP . 5406 1 63 63 THR . 5406 1 64 64 LEU . 5406 1 65 65 MET . 5406 1 66 66 GLU . 5406 1 67 67 TYR . 5406 1 68 68 LEU . 5406 1 69 69 GLU . 5406 1 70 70 ASN . 5406 1 71 71 PRO . 5406 1 72 72 LYS . 5406 1 73 73 LYS . 5406 1 74 74 TYR . 5406 1 75 75 ILE . 5406 1 76 76 PRO . 5406 1 77 77 GLY . 5406 1 78 78 THR . 5406 1 79 79 LYS . 5406 1 80 80 MET . 5406 1 81 81 ILE . 5406 1 82 82 PHE . 5406 1 83 83 VAL . 5406 1 84 84 GLY . 5406 1 85 85 ILE . 5406 1 86 86 LYS . 5406 1 87 87 LYS . 5406 1 88 88 LYS . 5406 1 89 89 GLU . 5406 1 90 90 GLU . 5406 1 91 91 ARG . 5406 1 92 92 ALA . 5406 1 93 93 ASP . 5406 1 94 94 LEU . 5406 1 95 95 ILE . 5406 1 96 96 ALA . 5406 1 97 97 TYR . 5406 1 98 98 LEU . 5406 1 99 99 LYS . 5406 1 100 100 LYS . 5406 1 101 101 ALA . 5406 1 102 102 THR . 5406 1 103 103 ASN . 5406 1 104 104 GLU . 5406 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 5406 1 . ASP 2 2 5406 1 . VAL 3 3 5406 1 . GLU 4 4 5406 1 . LYS 5 5 5406 1 . GLY 6 6 5406 1 . LYS 7 7 5406 1 . LYS 8 8 5406 1 . ILE 9 9 5406 1 . PHE 10 10 5406 1 . ILE 11 11 5406 1 . MET 12 12 5406 1 . LYS 13 13 5406 1 . CYS 14 14 5406 1 . SER 15 15 5406 1 . GLN 16 16 5406 1 . CYS 17 17 5406 1 . HIS 18 18 5406 1 . THR 19 19 5406 1 . VAL 20 20 5406 1 . GLU 21 21 5406 1 . LYS 22 22 5406 1 . GLY 23 23 5406 1 . GLY 24 24 5406 1 . LYS 25 25 5406 1 . HIS 26 26 5406 1 . LYS 27 27 5406 1 . THR 28 28 5406 1 . GLY 29 29 5406 1 . PRO 30 30 5406 1 . ASN 31 31 5406 1 . LEU 32 32 5406 1 . HIS 33 33 5406 1 . GLY 34 34 5406 1 . LEU 35 35 5406 1 . PHE 36 36 5406 1 . GLY 37 37 5406 1 . ARG 38 38 5406 1 . LYS 39 39 5406 1 . THR 40 40 5406 1 . GLY 41 41 5406 1 . GLN 42 42 5406 1 . ALA 43 43 5406 1 . PRO 44 44 5406 1 . GLY 45 45 5406 1 . TYR 46 46 5406 1 . SER 47 47 5406 1 . TYR 48 48 5406 1 . THR 49 49 5406 1 . ALA 50 50 5406 1 . ALA 51 51 5406 1 . ASN 52 52 5406 1 . LYS 53 53 5406 1 . ASN 54 54 5406 1 . LYS 55 55 5406 1 . GLY 56 56 5406 1 . ILE 57 57 5406 1 . ILE 58 58 5406 1 . TRP 59 59 5406 1 . GLY 60 60 5406 1 . GLU 61 61 5406 1 . ASP 62 62 5406 1 . THR 63 63 5406 1 . LEU 64 64 5406 1 . MET 65 65 5406 1 . GLU 66 66 5406 1 . TYR 67 67 5406 1 . LEU 68 68 5406 1 . GLU 69 69 5406 1 . ASN 70 70 5406 1 . PRO 71 71 5406 1 . LYS 72 72 5406 1 . LYS 73 73 5406 1 . TYR 74 74 5406 1 . ILE 75 75 5406 1 . PRO 76 76 5406 1 . GLY 77 77 5406 1 . THR 78 78 5406 1 . LYS 79 79 5406 1 . MET 80 80 5406 1 . ILE 81 81 5406 1 . PHE 82 82 5406 1 . VAL 83 83 5406 1 . GLY 84 84 5406 1 . ILE 85 85 5406 1 . LYS 86 86 5406 1 . LYS 87 87 5406 1 . LYS 88 88 5406 1 . GLU 89 89 5406 1 . GLU 90 90 5406 1 . ARG 91 91 5406 1 . ALA 92 92 5406 1 . ASP 93 93 5406 1 . LEU 94 94 5406 1 . ILE 95 95 5406 1 . ALA 96 96 5406 1 . TYR 97 97 5406 1 . LEU 98 98 5406 1 . LYS 99 99 5406 1 . LYS 100 100 5406 1 . ALA 101 101 5406 1 . THR 102 102 5406 1 . ASN 103 103 5406 1 . GLU 104 104 5406 1 stop_ save_ save_HEC _Entity.Sf_category entity _Entity.Sf_framecode HEC _Entity.Entry_ID 5406 _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 . 5406 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 5406 _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_c . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . mitochondria . . . . . . HCS . . . . 5406 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 5406 _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_c . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL-21 DE3 . . . . . . . . . . . plasmid . . pPET-21b . . . . . . 5406 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 5406 _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 14:10:11 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 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 5406 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 5406 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 5406 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 5406 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 'OpenEye OEToolkits' 1.5.0 5406 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 5406 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 5406 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 5406 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 . 5406 HEC CHA . CHA . . C . . N 0 . . . . no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 5406 HEC CHB . CHB . . C . . N 0 . . . . no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 5406 HEC CHC . CHC . . C . . N 0 . . . . no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 5406 HEC CHD . CHD . . C . . N 0 . . . . no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 5406 HEC NA . NA . . N . . N 0 . . . . yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 5406 HEC C1A . C1A . . C . . N 0 . . . . yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 5406 HEC C2A . C2A . . C . . N 0 . . . . yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 5406 HEC C3A . C3A . . C . . N 0 . . . . yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 5406 HEC C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 5406 HEC CMA . CMA . . C . . N 0 . . . . no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 5406 HEC CAA . CAA . . C . . N 0 . . . . no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 5406 HEC CBA . CBA . . C . . N 0 . . . . no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 5406 HEC CGA . CGA . . C . . N 0 . . . . no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 5406 HEC O1A . O1A . . O . . N 0 . . . . no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 5406 HEC O2A . O2A . . O . . N 0 . . . . no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 5406 HEC NB . NB . . N . . N 0 . . . . yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 5406 HEC C1B . C1B . . C . . N 0 . . . . yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 5406 HEC C2B . C2B . . C . . N 0 . . . . yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 5406 HEC C3B . C3B . . C . . N 0 . . . . yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 5406 HEC C4B . C4B . . C . . N 0 . . . . yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 5406 HEC CMB . CMB . . C . . N 0 . . . . no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 5406 HEC CAB . CAB . . C . . N 0 . . . . no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 5406 HEC CBB . CBB . . C . . N 0 . . . . no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 5406 HEC NC . NC . . N . . N 0 . . . . yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 5406 HEC C1C . C1C . . C . . N 0 . . . . yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 5406 HEC C2C . C2C . . C . . N 0 . . . . yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 5406 HEC C3C . C3C . . C . . N 0 . . . . yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 5406 HEC C4C . C4C . . C . . N 0 . . . . yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 5406 HEC CMC . CMC . . C . . N 0 . . . . no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 5406 HEC CAC . CAC . . C . . N 0 . . . . no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 5406 HEC CBC . CBC . . C . . N 0 . . . . no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 5406 HEC ND . ND . . N . . N 0 . . . . yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 5406 HEC C1D . C1D . . C . . N 0 . . . . yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 5406 HEC C2D . C2D . . C . . N 0 . . . . yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 5406 HEC C3D . C3D . . C . . N 0 . . . . yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 5406 HEC C4D . C4D . . C . . N 0 . . . . yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 5406 HEC CMD . CMD . . C . . N 0 . . . . no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 5406 HEC CAD . CAD . . C . . N 0 . . . . no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 5406 HEC CBD . CBD . . C . . N 0 . . . . no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 5406 HEC CGD . CGD . . C . . N 0 . . . . no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 5406 HEC O1D . O1D . . O . . N 0 . . . . no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 5406 HEC O2D . O2D . . O . . N 0 . . . . no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 5406 HEC HHA . HHA . . H . . N 0 . . . . no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 5406 HEC HHB . HHB . . H . . N 0 . . . . no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 5406 HEC HHC . HHC . . H . . N 0 . . . . no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 5406 HEC HHD . HHD . . H . . N 0 . . . . no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 5406 HEC HMA1 . HMA1 . . H . . N 0 . . . . no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 5406 HEC HMA2 . HMA2 . . H . . N 0 . . . . no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 5406 HEC HMA3 . HMA3 . . H . . N 0 . . . . no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 5406 HEC HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 5406 HEC HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 5406 HEC HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 5406 HEC HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 5406 HEC H2A . H2A . . H . . N 0 . . . . no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 5406 HEC HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 5406 HEC HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 5406 HEC HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 5406 HEC HAB . HAB . . H . . N 0 . . . . no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 5406 HEC HBB1 . HBB1 . . H . . N 0 . . . . no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 5406 HEC HBB2 . HBB2 . . H . . N 0 . . . . no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 5406 HEC HBB3 . HBB3 . . H . . N 0 . . . . no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 5406 HEC HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 5406 HEC HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 5406 HEC HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 5406 HEC HAC . HAC . . H . . N 0 . . . . no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 5406 HEC HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 5406 HEC HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 5406 HEC HBC3 . HBC3 . . H . . N 0 . . . . no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 5406 HEC HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 5406 HEC HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 5406 HEC HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 5406 HEC HAD1 . HAD1 . . H . . N 0 . . . . no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 5406 HEC HAD2 . HAD2 . . H . . N 0 . . . . no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 5406 HEC HBD1 . HBD1 . . H . . N 0 . . . . no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 5406 HEC HBD2 . HBD2 . . H . . N 0 . . . . no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 5406 HEC H2D . H2D . . H . . N 0 . . . . no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 5406 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 . 5406 HEC 2 . SING FE NB no N 2 . 5406 HEC 3 . SING FE NC no N 3 . 5406 HEC 4 . SING FE ND no N 4 . 5406 HEC 5 . DOUB CHA C1A no N 5 . 5406 HEC 6 . SING CHA C4D no N 6 . 5406 HEC 7 . SING CHA HHA no N 7 . 5406 HEC 8 . DOUB CHB C4A no N 8 . 5406 HEC 9 . SING CHB C1B no N 9 . 5406 HEC 10 . SING CHB HHB no N 10 . 5406 HEC 11 . DOUB CHC C4B no N 11 . 5406 HEC 12 . SING CHC C1C no N 12 . 5406 HEC 13 . SING CHC HHC no N 13 . 5406 HEC 14 . DOUB CHD C4C no N 14 . 5406 HEC 15 . SING CHD C1D no N 15 . 5406 HEC 16 . SING CHD HHD no N 16 . 5406 HEC 17 . SING NA C1A yes N 17 . 5406 HEC 18 . SING NA C4A yes N 18 . 5406 HEC 19 . SING C1A C2A yes N 19 . 5406 HEC 20 . DOUB C2A C3A yes N 20 . 5406 HEC 21 . SING C2A CAA no N 21 . 5406 HEC 22 . SING C3A C4A yes N 22 . 5406 HEC 23 . SING C3A CMA no N 23 . 5406 HEC 24 . SING CMA HMA1 no N 24 . 5406 HEC 25 . SING CMA HMA2 no N 25 . 5406 HEC 26 . SING CMA HMA3 no N 26 . 5406 HEC 27 . SING CAA CBA no N 27 . 5406 HEC 28 . SING CAA HAA1 no N 28 . 5406 HEC 29 . SING CAA HAA2 no N 29 . 5406 HEC 30 . SING CBA CGA no N 30 . 5406 HEC 31 . SING CBA HBA1 no N 31 . 5406 HEC 32 . SING CBA HBA2 no N 32 . 5406 HEC 33 . DOUB CGA O1A no N 33 . 5406 HEC 34 . SING CGA O2A no N 34 . 5406 HEC 35 . SING O2A H2A no N 35 . 5406 HEC 36 . SING NB C1B yes N 36 . 5406 HEC 37 . SING NB C4B yes N 37 . 5406 HEC 38 . DOUB C1B C2B yes N 38 . 5406 HEC 39 . SING C2B C3B yes N 39 . 5406 HEC 40 . SING C2B CMB no N 40 . 5406 HEC 41 . SING C3B C4B yes N 41 . 5406 HEC 42 . DOUB C3B CAB no E 42 . 5406 HEC 43 . SING CMB HMB1 no N 43 . 5406 HEC 44 . SING CMB HMB2 no N 44 . 5406 HEC 45 . SING CMB HMB3 no N 45 . 5406 HEC 46 . SING CAB CBB no N 46 . 5406 HEC 47 . SING CAB HAB no N 47 . 5406 HEC 48 . SING CBB HBB1 no N 48 . 5406 HEC 49 . SING CBB HBB2 no N 49 . 5406 HEC 50 . SING CBB HBB3 no N 50 . 5406 HEC 51 . SING NC C1C yes N 51 . 5406 HEC 52 . SING NC C4C yes N 52 . 5406 HEC 53 . DOUB C1C C2C yes N 53 . 5406 HEC 54 . SING C2C C3C yes N 54 . 5406 HEC 55 . SING C2C CMC no N 55 . 5406 HEC 56 . SING C3C C4C yes N 56 . 5406 HEC 57 . DOUB C3C CAC no E 57 . 5406 HEC 58 . SING CMC HMC1 no N 58 . 5406 HEC 59 . SING CMC HMC2 no N 59 . 5406 HEC 60 . SING CMC HMC3 no N 60 . 5406 HEC 61 . SING CAC CBC no N 61 . 5406 HEC 62 . SING CAC HAC no N 62 . 5406 HEC 63 . SING CBC HBC1 no N 63 . 5406 HEC 64 . SING CBC HBC2 no N 64 . 5406 HEC 65 . SING CBC HBC3 no N 65 . 5406 HEC 66 . SING ND C1D yes N 66 . 5406 HEC 67 . SING ND C4D yes N 67 . 5406 HEC 68 . DOUB C1D C2D yes N 68 . 5406 HEC 69 . SING C2D C3D yes N 69 . 5406 HEC 70 . SING C2D CMD no N 70 . 5406 HEC 71 . DOUB C3D C4D yes N 71 . 5406 HEC 72 . SING C3D CAD no N 72 . 5406 HEC 73 . SING CMD HMD1 no N 73 . 5406 HEC 74 . SING CMD HMD2 no N 74 . 5406 HEC 75 . SING CMD HMD3 no N 75 . 5406 HEC 76 . SING CAD CBD no N 76 . 5406 HEC 77 . SING CAD HAD1 no N 77 . 5406 HEC 78 . SING CAD HAD2 no N 78 . 5406 HEC 79 . SING CBD CGD no N 79 . 5406 HEC 80 . SING CBD HBD1 no N 80 . 5406 HEC 81 . SING CBD HBD2 no N 81 . 5406 HEC 82 . DOUB CGD O1D no N 82 . 5406 HEC 83 . SING CGD O2D no N 83 . 5406 HEC 84 . SING O2D H2D no N 84 . 5406 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5406 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'cytochrome c' . . . 1 $Cyt_c . . 2 . . mM . . . . 5406 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5406 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'cytochrome c' [U-15N] . . 1 $Cyt_c . . 2 . . mM . . . . 5406 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5406 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'cytochrome c' '[U-13C; U-15N]' . . 1 $Cyt_c . . 2 . . mM . . . . 5406 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 5406 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'cytochrome c' 'selective 15N-G' . . 1 $Cyt_c . . 0.5 . . mM . . . . 5406 4 stop_ save_ ####################### # Sample conditions # ####################### save_cond._set_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond._set_1 _Sample_condition_list.Entry_ID 5406 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.05 n/a 5406 1 temperature 300 0.1 K 5406 1 'ionic strength' 0.1 0.02 M 5406 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 5406 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _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 5406 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5406 _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 Bruker Avance . 600 . . . 5406 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 5406 _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 '1H-1H NOESY' . . . . . . . . . . . . . . . . 1 $cond._set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5406 1 2 '1H-1H TOCSY' . . . . . . . . . . . . . . . . 1 $cond._set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5406 1 3 '1H-15N HSQC' . . . . . . . . . . . . . . . . 1 $cond._set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5406 1 4 '1H-1H-15N NOESY' . . . . . . . . . . . . . . . . 1 $cond._set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5406 1 5 '1H-1H-15N TOCSY' . . . . . . . . . . . . . . . . 1 $cond._set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5406 1 6 '13C-1H-1H NOESY' . . . . . . . . . . . . . . . . 1 $cond._set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5406 1 7 '1H-13C-1H HCCH-TOCSY' . . . . . . . . . . . . . . . . 1 $cond._set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5406 1 8 '1H-13C-1H HCCH-COSY' . . . . . . . . . . . . . . . . 1 $cond._set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5406 1 9 '1H-13C-1H HCCH-NOESY' . . . . . . . . . . . . . . . . 1 $cond._set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5406 1 10 HNCACB . . . . . . . . . . . . . . . . 1 $cond._set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5406 1 11 CBCA(CO)NH . . . . . . . . . . . . . . . . 1 $cond._set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5406 1 12 HBHA(CBCA)NH . . . . . . . . . . . . . . . . 1 $cond._set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5406 1 13 HBHA(CBCACO)NH . . . . . . . . . . . . . . . . 1 $cond._set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5406 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 5406 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-1H 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 $xwinnmr _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 5406 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-1H 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 $xwinnmr _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 5406 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '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 $xwinnmr _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 5406 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1H-1H-15N 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 $xwinnmr _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 5406 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1H-1H-15N 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 $xwinnmr _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 5406 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '13C-1H-1H 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 $xwinnmr _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 5406 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '1H-13C-1H 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 $xwinnmr _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 5406 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '1H-13C-1H HCCH-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 $xwinnmr _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 5406 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '1H-13C-1H HCCH-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 $xwinnmr _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 5406 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name 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 $xwinnmr _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 5406 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name CBCA(CO)NH _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 $xwinnmr _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 5406 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name HBHA(CBCA)NH _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 $xwinnmr _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 5406 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name HBHA(CBCACO)NH _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 $xwinnmr _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 5406 _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 H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5406 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5406 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5406 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5406 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond._set_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 . 5406 1 . . 2 $sample_2 . 5406 1 . . 3 $sample_3 . 5406 1 . . 4 $sample_4 . 5406 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.48 0.01 . 2 . . . . . . . . 5406 1 2 . 1 1 1 1 GLY HA3 H 1 3.898 0.01 . 2 . . . . . . . . 5406 1 3 . 1 1 1 1 GLY CA C 13 43.429 0.1 . 1 . . . . . . . . 5406 1 4 . 1 1 2 2 ASP H H 1 9.636 0.01 . 1 . . . . . . . . 5406 1 5 . 1 1 2 2 ASP HA H 1 4.878 0.01 . 1 . . . . . . . . 5406 1 6 . 1 1 2 2 ASP HB2 H 1 2.493 0.01 . 2 . . . . . . . . 5406 1 7 . 1 1 2 2 ASP HB3 H 1 2.853 0.01 . 2 . . . . . . . . 5406 1 8 . 1 1 2 2 ASP CA C 13 53.458 0.1 . 1 . . . . . . . . 5406 1 9 . 1 1 2 2 ASP CB C 13 43.063 0.1 . 1 . . . . . . . . 5406 1 10 . 1 1 2 2 ASP N N 15 124.654 0.1 . 1 . . . . . . . . 5406 1 11 . 1 1 3 3 VAL H H 1 8.633 0.01 . 1 . . . . . . . . 5406 1 12 . 1 1 3 3 VAL HA H 1 3.676 0.01 . 1 . . . . . . . . 5406 1 13 . 1 1 3 3 VAL HB H 1 2.215 0.01 . 1 . . . . . . . . 5406 1 14 . 1 1 3 3 VAL HG11 H 1 1.078 0.01 . 1 . . . . . . . . 5406 1 15 . 1 1 3 3 VAL HG12 H 1 1.078 0.01 . 1 . . . . . . . . 5406 1 16 . 1 1 3 3 VAL HG13 H 1 1.078 0.01 . 1 . . . . . . . . 5406 1 17 . 1 1 3 3 VAL HG21 H 1 1.078 0.01 . 1 . . . . . . . . 5406 1 18 . 1 1 3 3 VAL HG22 H 1 1.078 0.01 . 1 . . . . . . . . 5406 1 19 . 1 1 3 3 VAL HG23 H 1 1.078 0.01 . 1 . . . . . . . . 5406 1 20 . 1 1 3 3 VAL CA C 13 66.487 0.1 . 1 . . . . . . . . 5406 1 21 . 1 1 3 3 VAL CB C 13 32.523 0.1 . 1 . . . . . . . . 5406 1 22 . 1 1 3 3 VAL N N 15 123.504 0.1 . 1 . . . . . . . . 5406 1 23 . 1 1 4 4 GLU H H 1 8.18 0.01 . 1 . . . . . . . . 5406 1 24 . 1 1 4 4 GLU HA H 1 4.129 0.01 . 1 . . . . . . . . 5406 1 25 . 1 1 4 4 GLU HB2 H 1 2.126 0.01 . 2 . . . . . . . . 5406 1 26 . 1 1 4 4 GLU HB3 H 1 2.156 0.01 . 2 . . . . . . . . 5406 1 27 . 1 1 4 4 GLU HG2 H 1 2.327 0.01 . 1 . . . . . . . . 5406 1 28 . 1 1 4 4 GLU HG3 H 1 2.327 0.01 . 1 . . . . . . . . 5406 1 29 . 1 1 4 4 GLU CA C 13 59.533 0.1 . 1 . . . . . . . . 5406 1 30 . 1 1 4 4 GLU CB C 13 29.083 0.1 . 1 . . . . . . . . 5406 1 31 . 1 1 4 4 GLU N N 15 120.349 0.1 . 1 . . . . . . . . 5406 1 32 . 1 1 5 5 LYS H H 1 8.165 0.01 . 1 . . . . . . . . 5406 1 33 . 1 1 5 5 LYS HA H 1 4.027 0.01 . 1 . . . . . . . . 5406 1 34 . 1 1 5 5 LYS HB2 H 1 1.827 0.01 . 1 . . . . . . . . 5406 1 35 . 1 1 5 5 LYS HB3 H 1 1.827 0.01 . 1 . . . . . . . . 5406 1 36 . 1 1 5 5 LYS HG2 H 1 1.43 0.01 . 2 . . . . . . . . 5406 1 37 . 1 1 5 5 LYS HG3 H 1 1.568 0.01 . 2 . . . . . . . . 5406 1 38 . 1 1 5 5 LYS HD2 H 1 1.781 0.01 . 1 . . . . . . . . 5406 1 39 . 1 1 5 5 LYS HD3 H 1 1.781 0.01 . 1 . . . . . . . . 5406 1 40 . 1 1 5 5 LYS HE2 H 1 3.01 0.01 . 1 . . . . . . . . 5406 1 41 . 1 1 5 5 LYS HE3 H 1 3.01 0.01 . 1 . . . . . . . . 5406 1 42 . 1 1 5 5 LYS CA C 13 60.045 0.1 . 1 . . . . . . . . 5406 1 43 . 1 1 5 5 LYS CB C 13 33.035 0.1 . 1 . . . . . . . . 5406 1 44 . 1 1 5 5 LYS N N 15 120.939 0.1 . 1 . . . . . . . . 5406 1 45 . 1 1 6 6 GLY H H 1 8.809 0.01 . 1 . . . . . . . . 5406 1 46 . 1 1 6 6 GLY HA2 H 1 3.593 0.01 . 2 . . . . . . . . 5406 1 47 . 1 1 6 6 GLY HA3 H 1 4.212 0.01 . 2 . . . . . . . . 5406 1 48 . 1 1 6 6 GLY CA C 13 47.163 0.1 . 1 . . . . . . . . 5406 1 49 . 1 1 6 6 GLY N N 15 106.968 0.1 . 1 . . . . . . . . 5406 1 50 . 1 1 7 7 LYS H H 1 8.114 0.01 . 1 . . . . . . . . 5406 1 51 . 1 1 7 7 LYS HA H 1 2.299 0.01 . 1 . . . . . . . . 5406 1 52 . 1 1 7 7 LYS HB2 H 1 1.439 0.01 . 2 . . . . . . . . 5406 1 53 . 1 1 7 7 LYS HB3 H 1 1.799 0.01 . 2 . . . . . . . . 5406 1 54 . 1 1 7 7 LYS HG2 H 1 1.615 0.01 . 1 . . . . . . . . 5406 1 55 . 1 1 7 7 LYS HG3 H 1 1.615 0.01 . 1 . . . . . . . . 5406 1 56 . 1 1 7 7 LYS HD2 H 1 0.875 0.01 . 1 . . . . . . . . 5406 1 57 . 1 1 7 7 LYS HD3 H 1 0.875 0.01 . 1 . . . . . . . . 5406 1 58 . 1 1 7 7 LYS HE2 H 1 2.899 0.01 . 1 . . . . . . . . 5406 1 59 . 1 1 7 7 LYS HE3 H 1 2.899 0.01 . 1 . . . . . . . . 5406 1 60 . 1 1 7 7 LYS CA C 13 59.606 0.1 . 1 . . . . . . . . 5406 1 61 . 1 1 7 7 LYS CB C 13 32.596 0.1 . 1 . . . . . . . . 5406 1 62 . 1 1 7 7 LYS N N 15 123.908 0.1 . 1 . . . . . . . . 5406 1 63 . 1 1 8 8 LYS H H 1 7.046 0.01 . 1 . . . . . . . . 5406 1 64 . 1 1 8 8 LYS HA H 1 3.926 0.01 . 1 . . . . . . . . 5406 1 65 . 1 1 8 8 LYS HB2 H 1 1.984 0.01 . 1 . . . . . . . . 5406 1 66 . 1 1 8 8 LYS HB3 H 1 1.984 0.01 . 1 . . . . . . . . 5406 1 67 . 1 1 8 8 LYS HG2 H 1 1.466 0.01 . 2 . . . . . . . . 5406 1 68 . 1 1 8 8 LYS HG3 H 1 1.642 0.01 . 2 . . . . . . . . 5406 1 69 . 1 1 8 8 LYS HD2 H 1 1.725 0.01 . 1 . . . . . . . . 5406 1 70 . 1 1 8 8 LYS HD3 H 1 1.725 0.01 . 1 . . . . . . . . 5406 1 71 . 1 1 8 8 LYS HE2 H 1 2.999 0.01 . 1 . . . . . . . . 5406 1 72 . 1 1 8 8 LYS HE3 H 1 2.999 0.01 . 1 . . . . . . . . 5406 1 73 . 1 1 8 8 LYS CA C 13 59.972 0.1 . 1 . . . . . . . . 5406 1 74 . 1 1 8 8 LYS CB C 13 32.303 0.1 . 1 . . . . . . . . 5406 1 75 . 1 1 8 8 LYS N N 15 116.883 0.1 . 1 . . . . . . . . 5406 1 76 . 1 1 9 9 ILE H H 1 7.814 0.01 . 1 . . . . . . . . 5406 1 77 . 1 1 9 9 ILE HA H 1 3.833 0.01 . 1 . . . . . . . . 5406 1 78 . 1 1 9 9 ILE HB H 1 2.123 0.01 . 1 . . . . . . . . 5406 1 79 . 1 1 9 9 ILE HG12 H 1 1.291 0.01 . 1 . . . . . . . . 5406 1 80 . 1 1 9 9 ILE HG13 H 1 1.291 0.01 . 1 . . . . . . . . 5406 1 81 . 1 1 9 9 ILE HG21 H 1 1.171 0.01 . 1 . . . . . . . . 5406 1 82 . 1 1 9 9 ILE HG22 H 1 1.171 0.01 . 1 . . . . . . . . 5406 1 83 . 1 1 9 9 ILE HG23 H 1 1.171 0.01 . 1 . . . . . . . . 5406 1 84 . 1 1 9 9 ILE HD11 H 1 0.429 0.01 . 1 . . . . . . . . 5406 1 85 . 1 1 9 9 ILE HD12 H 1 0.429 0.01 . 1 . . . . . . . . 5406 1 86 . 1 1 9 9 ILE HD13 H 1 0.429 0.01 . 1 . . . . . . . . 5406 1 87 . 1 1 9 9 ILE CA C 13 65.682 0.1 . 1 . . . . . . . . 5406 1 88 . 1 1 9 9 ILE CB C 13 38.159 0.1 . 1 . . . . . . . . 5406 1 89 . 1 1 9 9 ILE N N 15 119.137 0.1 . 1 . . . . . . . . 5406 1 90 . 1 1 10 10 PHE H H 1 8.758 0.01 . 1 . . . . . . . . 5406 1 91 . 1 1 10 10 PHE HA H 1 4.074 0.01 . 1 . . . . . . . . 5406 1 92 . 1 1 10 10 PHE HB2 H 1 3.01 0.01 . 2 . . . . . . . . 5406 1 93 . 1 1 10 10 PHE HB3 H 1 3.131 0.01 . 2 . . . . . . . . 5406 1 94 . 1 1 10 10 PHE HD1 H 1 7.171 0.01 . 1 . . . . . . . . 5406 1 95 . 1 1 10 10 PHE HD2 H 1 7.171 0.01 . 1 . . . . . . . . 5406 1 96 . 1 1 10 10 PHE HE1 H 1 6.144 0.01 . 3 . . . . . . . . 5406 1 97 . 1 1 10 10 PHE HE2 H 1 7.069 0.01 . 3 . . . . . . . . 5406 1 98 . 1 1 10 10 PHE HZ H 1 6.246 0.01 . 1 . . . . . . . . 5406 1 99 . 1 1 10 10 PHE CA C 13 62.681 0.1 . 1 . . . . . . . . 5406 1 100 . 1 1 10 10 PHE CB C 13 39.989 0.1 . 1 . . . . . . . . 5406 1 101 . 1 1 10 10 PHE N N 15 120.908 0.1 . 1 . . . . . . . . 5406 1 102 . 1 1 11 11 ILE H H 1 8.941 0.01 . 1 . . . . . . . . 5406 1 103 . 1 1 11 11 ILE HA H 1 3.436 0.01 . 1 . . . . . . . . 5406 1 104 . 1 1 11 11 ILE HB H 1 1.994 0.01 . 1 . . . . . . . . 5406 1 105 . 1 1 11 11 ILE HG12 H 1 1.319 0.01 . 2 . . . . . . . . 5406 1 106 . 1 1 11 11 ILE HG13 H 1 1.853 0.01 . 2 . . . . . . . . 5406 1 107 . 1 1 11 11 ILE HG21 H 1 0.893 0.01 . 1 . . . . . . . . 5406 1 108 . 1 1 11 11 ILE HG22 H 1 0.893 0.01 . 1 . . . . . . . . 5406 1 109 . 1 1 11 11 ILE HG23 H 1 0.893 0.01 . 1 . . . . . . . . 5406 1 110 . 1 1 11 11 ILE HD11 H 1 1.039 0.01 . 1 . . . . . . . . 5406 1 111 . 1 1 11 11 ILE HD12 H 1 1.039 0.01 . 1 . . . . . . . . 5406 1 112 . 1 1 11 11 ILE HD13 H 1 1.039 0.01 . 1 . . . . . . . . 5406 1 113 . 1 1 11 11 ILE CA C 13 66.048 0.1 . 1 . . . . . . . . 5406 1 114 . 1 1 11 11 ILE CB C 13 38.159 0.1 . 1 . . . . . . . . 5406 1 115 . 1 1 11 11 ILE N N 15 121.048 0.1 . 1 . . . . . . . . 5406 1 116 . 1 1 12 12 MET H H 1 8.187 0.01 . 1 . . . . . . . . 5406 1 117 . 1 1 12 12 MET HA H 1 4.323 0.01 . 1 . . . . . . . . 5406 1 118 . 1 1 12 12 MET HB2 H 1 2.287 0.01 . 2 . . . . . . . . 5406 1 119 . 1 1 12 12 MET HB3 H 1 2.363 0.01 . 2 . . . . . . . . 5406 1 120 . 1 1 12 12 MET HG2 H 1 2.696 0.01 . 2 . . . . . . . . 5406 1 121 . 1 1 12 12 MET HG3 H 1 2.853 0.01 . 2 . . . . . . . . 5406 1 122 . 1 1 12 12 MET HE1 H 1 2.123 0.01 . 1 . . . . . . . . 5406 1 123 . 1 1 12 12 MET HE2 H 1 2.123 0.01 . 1 . . . . . . . . 5406 1 124 . 1 1 12 12 MET HE3 H 1 2.123 0.01 . 1 . . . . . . . . 5406 1 125 . 1 1 12 12 MET CA C 13 59.021 0.1 . 1 . . . . . . . . 5406 1 126 . 1 1 12 12 MET CB C 13 34.28 0.1 . 1 . . . . . . . . 5406 1 127 . 1 1 12 12 MET N N 15 117.334 0.1 . 1 . . . . . . . . 5406 1 128 . 1 1 13 13 LYS H H 1 9.109 0.01 . 1 . . . . . . . . 5406 1 129 . 1 1 13 13 LYS HA H 1 5.063 0.01 . 1 . . . . . . . . 5406 1 130 . 1 1 13 13 LYS HB2 H 1 2.326 0.01 . 2 . . . . . . . . 5406 1 131 . 1 1 13 13 LYS HB3 H 1 2.511 0.01 . 2 . . . . . . . . 5406 1 132 . 1 1 13 13 LYS HG2 H 1 1.799 0.01 . 2 . . . . . . . . 5406 1 133 . 1 1 13 13 LYS HG3 H 1 1.91 0.01 . 2 . . . . . . . . 5406 1 134 . 1 1 13 13 LYS HD2 H 1 2.04 0.01 . 1 . . . . . . . . 5406 1 135 . 1 1 13 13 LYS HD3 H 1 2.04 0.01 . 1 . . . . . . . . 5406 1 136 . 1 1 13 13 LYS HE2 H 1 3.196 0.01 . 1 . . . . . . . . 5406 1 137 . 1 1 13 13 LYS HE3 H 1 3.196 0.01 . 1 . . . . . . . . 5406 1 138 . 1 1 13 13 LYS CA C 13 57.923 0.1 . 1 . . . . . . . . 5406 1 139 . 1 1 13 13 LYS CB C 13 35.744 0.1 . 1 . . . . . . . . 5406 1 140 . 1 1 13 13 LYS N N 15 113.433 0.1 . 1 . . . . . . . . 5406 1 141 . 1 1 14 14 CYS H H 1 8.253 0.01 . 1 . . . . . . . . 5406 1 142 . 1 1 14 14 CYS HA H 1 5.433 0.01 . 1 . . . . . . . . 5406 1 143 . 1 1 14 14 CYS HB2 H 1 1.226 0.01 . 2 . . . . . . . . 5406 1 144 . 1 1 14 14 CYS HB3 H 1 1.901 0.01 . 2 . . . . . . . . 5406 1 145 . 1 1 14 14 CYS CA C 13 54.775 0.1 . 1 . . . . . . . . 5406 1 146 . 1 1 14 14 CYS CB C 13 37.5 0.1 . 1 . . . . . . . . 5406 1 147 . 1 1 14 14 CYS N N 15 115.111 0.1 . 1 . . . . . . . . 5406 1 148 . 1 1 15 15 SER H H 1 7.441 0.01 . 1 . . . . . . . . 5406 1 149 . 1 1 15 15 SER HA H 1 3.889 0.01 . 1 . . . . . . . . 5406 1 150 . 1 1 15 15 SER HB2 H 1 3.722 0.01 . 2 . . . . . . . . 5406 1 151 . 1 1 15 15 SER HB3 H 1 3.975 0.01 . 2 . . . . . . . . 5406 1 152 . 1 1 15 15 SER CA C 13 61.217 0.1 . 1 . . . . . . . . 5406 1 153 . 1 1 15 15 SER CB C 13 63.047 0.1 . 1 . . . . . . . . 5406 1 154 . 1 1 15 15 SER N N 15 114.443 0.1 . 1 . . . . . . . . 5406 1 155 . 1 1 16 16 GLN H H 1 9.014 0.01 . 1 . . . . . . . . 5406 1 156 . 1 1 16 16 GLN HA H 1 4.046 0.01 . 1 . . . . . . . . 5406 1 157 . 1 1 16 16 GLN HB2 H 1 2.068 0.01 . 2 . . . . . . . . 5406 1 158 . 1 1 16 16 GLN HB3 H 1 2.317 0.01 . 2 . . . . . . . . 5406 1 159 . 1 1 16 16 GLN HG2 H 1 2.576 0.01 . 2 . . . . . . . . 5406 1 160 . 1 1 16 16 GLN HG3 H 1 2.724 0.01 . 2 . . . . . . . . 5406 1 161 . 1 1 16 16 GLN HE21 H 1 7.041 0.01 . 2 . . . . . . . . 5406 1 162 . 1 1 16 16 GLN HE22 H 1 7.642 0.01 . 2 . . . . . . . . 5406 1 163 . 1 1 16 16 GLN CA C 13 58.508 0.1 . 1 . . . . . . . . 5406 1 164 . 1 1 16 16 GLN CB C 13 28.424 0.1 . 1 . . . . . . . . 5406 1 165 . 1 1 16 16 GLN N N 15 120.582 0.1 . 1 . . . . . . . . 5406 1 166 . 1 1 16 16 GLN NE2 N 15 111.304 0.1 . 1 . . . . . . . . 5406 1 167 . 1 1 17 17 CYS H H 1 6.936 0.01 . 1 . . . . . . . . 5406 1 168 . 1 1 17 17 CYS HA H 1 4.212 0.01 . 1 . . . . . . . . 5406 1 169 . 1 1 17 17 CYS HB2 H 1 0.579 0.01 . 2 . . . . . . . . 5406 1 170 . 1 1 17 17 CYS HB3 H 1 1.559 0.01 . 2 . . . . . . . . 5406 1 171 . 1 1 17 17 CYS CA C 13 54.629 0.1 . 1 . . . . . . . . 5406 1 172 . 1 1 17 17 CYS CB C 13 38.818 0.1 . 1 . . . . . . . . 5406 1 173 . 1 1 17 17 CYS N N 15 112.671 0.1 . 1 . . . . . . . . 5406 1 174 . 1 1 18 18 HIS H H 1 6.358 0.01 . 1 . . . . . . . . 5406 1 175 . 1 1 18 18 HIS HA H 1 3.695 0.01 . 1 . . . . . . . . 5406 1 176 . 1 1 18 18 HIS HB2 H 1 0.782 0.01 . 2 . . . . . . . . 5406 1 177 . 1 1 18 18 HIS HB3 H 1 1.106 0.01 . 2 . . . . . . . . 5406 1 178 . 1 1 18 18 HIS HD1 H 1 9.676 0.01 . 1 . . . . . . . . 5406 1 179 . 1 1 18 18 HIS HD2 H 1 0.135 0.01 . 1 . . . . . . . . 5406 1 180 . 1 1 18 18 HIS HE1 H 1 0.514 0.01 . 1 . . . . . . . . 5406 1 181 . 1 1 18 18 HIS CA C 13 54.19 0.1 . 1 . . . . . . . . 5406 1 182 . 1 1 18 18 HIS CB C 13 32.45 0.1 . 1 . . . . . . . . 5406 1 183 . 1 1 18 18 HIS N N 15 113.697 0.1 . 1 . . . . . . . . 5406 1 184 . 1 1 19 19 THR H H 1 7.69 0.01 . 1 . . . . . . . . 5406 1 185 . 1 1 19 19 THR HA H 1 4.536 0.01 . 1 . . . . . . . . 5406 1 186 . 1 1 19 19 THR HB H 1 4.471 0.01 . 1 . . . . . . . . 5406 1 187 . 1 1 19 19 THR HG21 H 1 1.097 0.01 . 1 . . . . . . . . 5406 1 188 . 1 1 19 19 THR HG22 H 1 1.097 0.01 . 1 . . . . . . . . 5406 1 189 . 1 1 19 19 THR HG23 H 1 1.097 0.01 . 1 . . . . . . . . 5406 1 190 . 1 1 19 19 THR CA C 13 59.094 0.1 . 1 . . . . . . . . 5406 1 191 . 1 1 19 19 THR CB C 13 71.757 0.1 . 1 . . . . . . . . 5406 1 192 . 1 1 19 19 THR N N 15 109.206 0.1 . 1 . . . . . . . . 5406 1 193 . 1 1 20 20 VAL H H 1 7.77 0.01 . 1 . . . . . . . . 5406 1 194 . 1 1 20 20 VAL HA H 1 3.907 0.01 . 1 . . . . . . . . 5406 1 195 . 1 1 20 20 VAL HB H 1 1.531 0.01 . 1 . . . . . . . . 5406 1 196 . 1 1 20 20 VAL HG11 H 1 -0.003 0.01 . 2 . . . . . . . . 5406 1 197 . 1 1 20 20 VAL HG12 H 1 -0.003 0.01 . 2 . . . . . . . . 5406 1 198 . 1 1 20 20 VAL HG13 H 1 -0.003 0.01 . 2 . . . . . . . . 5406 1 199 . 1 1 20 20 VAL HG21 H 1 0.403 0.01 . 2 . . . . . . . . 5406 1 200 . 1 1 20 20 VAL HG22 H 1 0.403 0.01 . 2 . . . . . . . . 5406 1 201 . 1 1 20 20 VAL HG23 H 1 0.403 0.01 . 2 . . . . . . . . 5406 1 202 . 1 1 20 20 VAL CA C 13 61.29 0.1 . 1 . . . . . . . . 5406 1 203 . 1 1 20 20 VAL CB C 13 34.06 0.1 . 1 . . . . . . . . 5406 1 204 . 1 1 20 20 VAL N N 15 110.138 0.1 . 1 . . . . . . . . 5406 1 205 . 1 1 21 21 GLU HA H 1 4.234 0.01 . 1 . . . . . . . . 5406 1 206 . 1 1 21 21 GLU HB2 H 1 1.855 0.01 . 1 . . . . . . . . 5406 1 207 . 1 1 21 21 GLU HB3 H 1 1.855 0.01 . 1 . . . . . . . . 5406 1 208 . 1 1 21 21 GLU HG2 H 1 2.16 0.01 . 1 . . . . . . . . 5406 1 209 . 1 1 21 21 GLU HG3 H 1 2.16 0.01 . 1 . . . . . . . . 5406 1 210 . 1 1 21 21 GLU CA C 13 56.752 0.1 . 1 . . . . . . . . 5406 1 211 . 1 1 21 21 GLU CB C 13 29.815 0.1 . 1 . . . . . . . . 5406 1 212 . 1 1 22 22 LYS H H 1 8.78 0.01 . 1 . . . . . . . . 5406 1 213 . 1 1 22 22 LYS HA H 1 3.148 0.01 . 1 . . . . . . . . 5406 1 214 . 1 1 22 22 LYS HB2 H 1 0.533 0.01 . 2 . . . . . . . . 5406 1 215 . 1 1 22 22 LYS HB3 H 1 1.328 0.01 . 2 . . . . . . . . 5406 1 216 . 1 1 22 22 LYS HG2 H 1 0.855 0.01 . 1 . . . . . . . . 5406 1 217 . 1 1 22 22 LYS HG3 H 1 0.855 0.01 . 1 . . . . . . . . 5406 1 218 . 1 1 22 22 LYS HD2 H 1 1.014 0.01 . 1 . . . . . . . . 5406 1 219 . 1 1 22 22 LYS HD3 H 1 1.014 0.01 . 1 . . . . . . . . 5406 1 220 . 1 1 22 22 LYS HE2 H 1 2.853 0.01 . 1 . . . . . . . . 5406 1 221 . 1 1 22 22 LYS HE3 H 1 2.853 0.01 . 1 . . . . . . . . 5406 1 222 . 1 1 22 22 LYS CA C 13 58.289 0.1 . 1 . . . . . . . . 5406 1 223 . 1 1 22 22 LYS CB C 13 31.571 0.1 . 1 . . . . . . . . 5406 1 224 . 1 1 22 22 LYS N N 15 126.052 0.1 . 1 . . . . . . . . 5406 1 225 . 1 1 23 23 GLY H H 1 9.16 0.01 . 1 . . . . . . . . 5406 1 226 . 1 1 23 23 GLY HA2 H 1 3.547 0.01 . 2 . . . . . . . . 5406 1 227 . 1 1 23 23 GLY HA3 H 1 3.861 0.01 . 2 . . . . . . . . 5406 1 228 . 1 1 23 23 GLY CA C 13 45.406 0.1 . 1 . . . . . . . . 5406 1 229 . 1 1 23 23 GLY N N 15 117.256 0.1 . 1 . . . . . . . . 5406 1 230 . 1 1 24 24 GLY H H 1 7.848 0.01 . 1 . . . . . . . . 5406 1 231 . 1 1 24 24 GLY HA2 H 1 3.131 0.01 . 2 . . . . . . . . 5406 1 232 . 1 1 24 24 GLY HA3 H 1 3.815 0.01 . 2 . . . . . . . . 5406 1 233 . 1 1 24 24 GLY CA C 13 44.82 0.1 . 1 . . . . . . . . 5406 1 234 . 1 1 24 24 GLY N N 15 107.185 0.1 . 1 . . . . . . . . 5406 1 235 . 1 1 25 25 LYS H H 1 8.26 0.01 . 1 . . . . . . . . 5406 1 236 . 1 1 25 25 LYS HA H 1 3.907 0.01 . 1 . . . . . . . . 5406 1 237 . 1 1 25 25 LYS HB2 H 1 1.513 0.01 . 2 . . . . . . . . 5406 1 238 . 1 1 25 25 LYS HB3 H 1 1.725 0.01 . 2 . . . . . . . . 5406 1 239 . 1 1 25 25 LYS HG2 H 1 1.254 0.01 . 1 . . . . . . . . 5406 1 240 . 1 1 25 25 LYS HG3 H 1 1.254 0.01 . 1 . . . . . . . . 5406 1 241 . 1 1 25 25 LYS HD2 H 1 1.328 0.01 . 1 . . . . . . . . 5406 1 242 . 1 1 25 25 LYS HD3 H 1 1.328 0.01 . 1 . . . . . . . . 5406 1 243 . 1 1 25 25 LYS HE2 H 1 2.89 0.01 . 1 . . . . . . . . 5406 1 244 . 1 1 25 25 LYS HE3 H 1 2.89 0.01 . 1 . . . . . . . . 5406 1 245 . 1 1 25 25 LYS CA C 13 56.02 0.1 . 1 . . . . . . . . 5406 1 246 . 1 1 25 25 LYS CB C 13 33.474 0.1 . 1 . . . . . . . . 5406 1 247 . 1 1 25 25 LYS N N 15 118.36 0.1 . 1 . . . . . . . . 5406 1 248 . 1 1 26 26 HIS H H 1 8.458 0.01 . 1 . . . . . . . . 5406 1 249 . 1 1 26 26 HIS HA H 1 4.462 0.01 . 1 . . . . . . . . 5406 1 250 . 1 1 26 26 HIS HB2 H 1 2.851 0.01 . 2 . . . . . . . . 5406 1 251 . 1 1 26 26 HIS HB3 H 1 3.092 0.01 . 2 . . . . . . . . 5406 1 252 . 1 1 26 26 HIS HD1 H 1 7.03 0.01 . 1 . . . . . . . . 5406 1 253 . 1 1 26 26 HIS HD2 H 1 7.501 0.01 . 1 . . . . . . . . 5406 1 254 . 1 1 26 26 HIS HE1 H 1 6.993 0.01 . 1 . . . . . . . . 5406 1 255 . 1 1 26 26 HIS CA C 13 56.166 0.1 . 1 . . . . . . . . 5406 1 256 . 1 1 26 26 HIS CB C 13 31.059 0.1 . 1 . . . . . . . . 5406 1 257 . 1 1 26 26 HIS N N 15 121.421 0.1 . 1 . . . . . . . . 5406 1 258 . 1 1 27 27 LYS H H 1 7.66 0.01 . 1 . . . . . . . . 5406 1 259 . 1 1 27 27 LYS HA H 1 4.481 0.01 . 1 . . . . . . . . 5406 1 260 . 1 1 27 27 LYS HB2 H 1 1.069 0.01 . 2 . . . . . . . . 5406 1 261 . 1 1 27 27 LYS HB3 H 1 1.836 0.01 . 2 . . . . . . . . 5406 1 262 . 1 1 27 27 LYS HG2 H 1 2.511 0.01 . 1 . . . . . . . . 5406 1 263 . 1 1 27 27 LYS HG3 H 1 2.511 0.01 . 1 . . . . . . . . 5406 1 264 . 1 1 27 27 LYS HD2 H 1 1.383 0.01 . 1 . . . . . . . . 5406 1 265 . 1 1 27 27 LYS HD3 H 1 1.383 0.01 . 1 . . . . . . . . 5406 1 266 . 1 1 27 27 LYS CA C 13 55.434 0.1 . 1 . . . . . . . . 5406 1 267 . 1 1 27 27 LYS CB C 13 31.352 0.1 . 1 . . . . . . . . 5406 1 268 . 1 1 27 27 LYS N N 15 125.742 0.1 . 1 . . . . . . . . 5406 1 269 . 1 1 28 28 THR HA H 1 4.141 0.01 . 1 . . . . . . . . 5406 1 270 . 1 1 28 28 THR HB H 1 4.269 0.01 . 1 . . . . . . . . 5406 1 271 . 1 1 28 28 THR HG21 H 1 2.068 0.01 . 1 . . . . . . . . 5406 1 272 . 1 1 28 28 THR HG22 H 1 2.068 0.01 . 1 . . . . . . . . 5406 1 273 . 1 1 28 28 THR HG23 H 1 2.068 0.01 . 1 . . . . . . . . 5406 1 274 . 1 1 28 28 THR CA C 13 68.024 0.1 . 1 . . . . . . . . 5406 1 275 . 1 1 28 28 THR CB C 13 70.147 0.1 . 1 . . . . . . . . 5406 1 276 . 1 1 29 29 GLY H H 1 7.785 0.01 . 1 . . . . . . . . 5406 1 277 . 1 1 29 29 GLY HA2 H 1 -0.003 0.01 . 2 . . . . . . . . 5406 1 278 . 1 1 29 29 GLY HA3 H 1 3.658 0.01 . 2 . . . . . . . . 5406 1 279 . 1 1 29 29 GLY CA C 13 41.453 0.1 . 1 . . . . . . . . 5406 1 280 . 1 1 29 29 GLY N N 15 106.719 0.1 . 1 . . . . . . . . 5406 1 281 . 1 1 30 30 PRO HA H 1 3.593 0.01 . 1 . . . . . . . . 5406 1 282 . 1 1 30 30 PRO HB2 H 1 0.431 0.01 . 2 . . . . . . . . 5406 1 283 . 1 1 30 30 PRO HB3 H 1 1.3 0.01 . 2 . . . . . . . . 5406 1 284 . 1 1 30 30 PRO HG2 H 1 0.525 0.01 . 1 . . . . . . . . 5406 1 285 . 1 1 30 30 PRO HG3 H 1 0.525 0.01 . 1 . . . . . . . . 5406 1 286 . 1 1 30 30 PRO HD2 H 1 1.225 0.01 . 2 . . . . . . . . 5406 1 287 . 1 1 30 30 PRO HD3 H 1 1.849 0.01 . 2 . . . . . . . . 5406 1 288 . 1 1 30 30 PRO CA C 13 60.265 0.1 . 1 . . . . . . . . 5406 1 289 . 1 1 30 30 PRO CB C 13 30.62 0.1 . 1 . . . . . . . . 5406 1 290 . 1 1 30 30 PRO CG C 13 27.372 0.1 . 1 . . . . . . . . 5406 1 291 . 1 1 30 30 PRO CD C 13 47.68 0.1 . 1 . . . . . . . . 5406 1 292 . 1 1 31 31 ASN H H 1 10.711 0.01 . 1 . . . . . . . . 5406 1 293 . 1 1 31 31 ASN HA H 1 4.092 0.01 . 1 . . . . . . . . 5406 1 294 . 1 1 31 31 ASN HB2 H 1 1.975 0.01 . 2 . . . . . . . . 5406 1 295 . 1 1 31 31 ASN HB3 H 1 2.114 0.01 . 2 . . . . . . . . 5406 1 296 . 1 1 31 31 ASN HD21 H 1 7.355 0.01 . 2 . . . . . . . . 5406 1 297 . 1 1 31 31 ASN HD22 H 1 7.993 0.01 . 2 . . . . . . . . 5406 1 298 . 1 1 31 31 ASN CA C 13 55.068 0.1 . 1 . . . . . . . . 5406 1 299 . 1 1 31 31 ASN CB C 13 40.721 0.1 . 1 . . . . . . . . 5406 1 300 . 1 1 31 31 ASN N N 15 124.141 0.1 . 1 . . . . . . . . 5406 1 301 . 1 1 31 31 ASN ND2 N 15 114.381 0.1 . 1 . . . . . . . . 5406 1 302 . 1 1 32 32 LEU H H 1 7.814 0.01 . 1 . . . . . . . . 5406 1 303 . 1 1 32 32 LEU HA H 1 4.074 0.01 . 1 . . . . . . . . 5406 1 304 . 1 1 32 32 LEU HB2 H 1 1.097 0.01 . 2 . . . . . . . . 5406 1 305 . 1 1 32 32 LEU HB3 H 1 1.467 0.01 . 2 . . . . . . . . 5406 1 306 . 1 1 32 32 LEU HG H 1 0.533 0.01 . 1 . . . . . . . . 5406 1 307 . 1 1 32 32 LEU HD11 H 1 -0.595 0.01 . 2 . . . . . . . . 5406 1 308 . 1 1 32 32 LEU HD12 H 1 -0.595 0.01 . 2 . . . . . . . . 5406 1 309 . 1 1 32 32 LEU HD13 H 1 -0.595 0.01 . 2 . . . . . . . . 5406 1 310 . 1 1 32 32 LEU HD21 H 1 -0.771 0.01 . 2 . . . . . . . . 5406 1 311 . 1 1 32 32 LEU HD22 H 1 -0.771 0.01 . 2 . . . . . . . . 5406 1 312 . 1 1 32 32 LEU HD23 H 1 -0.771 0.01 . 2 . . . . . . . . 5406 1 313 . 1 1 32 32 LEU CA C 13 53.677 0.1 . 1 . . . . . . . . 5406 1 314 . 1 1 32 32 LEU CB C 13 43.649 0.1 . 1 . . . . . . . . 5406 1 315 . 1 1 32 32 LEU N N 15 120.8 0.1 . 1 . . . . . . . . 5406 1 316 . 1 1 33 33 HIS H H 1 7.47 0.01 . 1 . . . . . . . . 5406 1 317 . 1 1 33 33 HIS HA H 1 3.775 0.01 . 1 . . . . . . . . 5406 1 318 . 1 1 33 33 HIS HB2 H 1 2.927 0.01 . 1 . . . . . . . . 5406 1 319 . 1 1 33 33 HIS HB3 H 1 2.927 0.01 . 1 . . . . . . . . 5406 1 320 . 1 1 33 33 HIS CA C 13 60.924 0.1 . 1 . . . . . . . . 5406 1 321 . 1 1 33 33 HIS CB C 13 28.863 0.1 . 1 . . . . . . . . 5406 1 322 . 1 1 33 33 HIS N N 15 119.168 0.1 . 1 . . . . . . . . 5406 1 323 . 1 1 34 34 GLY H H 1 8.86 0.01 . 1 . . . . . . . . 5406 1 324 . 1 1 34 34 GLY HA2 H 1 3.75 0.01 . 2 . . . . . . . . 5406 1 325 . 1 1 34 34 GLY HA3 H 1 3.953 0.01 . 2 . . . . . . . . 5406 1 326 . 1 1 34 34 GLY CA C 13 46.357 0.1 . 1 . . . . . . . . 5406 1 327 . 1 1 34 34 GLY N N 15 114.474 0.1 . 1 . . . . . . . . 5406 1 328 . 1 1 35 35 LEU H H 1 7.068 0.01 . 1 . . . . . . . . 5406 1 329 . 1 1 35 35 LEU HA H 1 3.639 0.01 . 1 . . . . . . . . 5406 1 330 . 1 1 35 35 LEU HB2 H 1 1.55 0.01 . 2 . . . . . . . . 5406 1 331 . 1 1 35 35 LEU HB3 H 1 2.178 0.01 . 2 . . . . . . . . 5406 1 332 . 1 1 35 35 LEU HG H 1 1.319 0.01 . 1 . . . . . . . . 5406 1 333 . 1 1 35 35 LEU HD11 H 1 0.709 0.01 . 1 . . . . . . . . 5406 1 334 . 1 1 35 35 LEU HD12 H 1 0.709 0.01 . 1 . . . . . . . . 5406 1 335 . 1 1 35 35 LEU HD13 H 1 0.709 0.01 . 1 . . . . . . . . 5406 1 336 . 1 1 35 35 LEU HD21 H 1 0.709 0.01 . 1 . . . . . . . . 5406 1 337 . 1 1 35 35 LEU HD22 H 1 0.709 0.01 . 1 . . . . . . . . 5406 1 338 . 1 1 35 35 LEU HD23 H 1 0.709 0.01 . 1 . . . . . . . . 5406 1 339 . 1 1 35 35 LEU CA C 13 58.289 0.1 . 1 . . . . . . . . 5406 1 340 . 1 1 35 35 LEU CB C 13 44.893 0.1 . 1 . . . . . . . . 5406 1 341 . 1 1 35 35 LEU N N 15 117.318 0.1 . 1 . . . . . . . . 5406 1 342 . 1 1 36 36 PHE H H 1 8.714 0.01 . 1 . . . . . . . . 5406 1 343 . 1 1 36 36 PHE HA H 1 3.879 0.01 . 1 . . . . . . . . 5406 1 344 . 1 1 36 36 PHE HB2 H 1 2.853 0.01 . 2 . . . . . . . . 5406 1 345 . 1 1 36 36 PHE HB3 H 1 3.306 0.01 . 2 . . . . . . . . 5406 1 346 . 1 1 36 36 PHE HD1 H 1 7.42 0.01 . 1 . . . . . . . . 5406 1 347 . 1 1 36 36 PHE HD2 H 1 7.42 0.01 . 1 . . . . . . . . 5406 1 348 . 1 1 36 36 PHE HE1 H 1 6.893 0.01 . 1 . . . . . . . . 5406 1 349 . 1 1 36 36 PHE HE2 H 1 6.893 0.01 . 1 . . . . . . . . 5406 1 350 . 1 1 36 36 PHE HZ H 1 7.134 0.01 . 1 . . . . . . . . 5406 1 351 . 1 1 36 36 PHE CA C 13 60.558 0.1 . 1 . . . . . . . . 5406 1 352 . 1 1 36 36 PHE CB C 13 37.354 0.1 . 1 . . . . . . . . 5406 1 353 . 1 1 36 36 PHE N N 15 112.532 0.1 . 1 . . . . . . . . 5406 1 354 . 1 1 37 37 GLY H H 1 9.094 0.01 . 1 . . . . . . . . 5406 1 355 . 1 1 37 37 GLY HA2 H 1 3.547 0.01 . 2 . . . . . . . . 5406 1 356 . 1 1 37 37 GLY HA3 H 1 4.48 0.01 . 2 . . . . . . . . 5406 1 357 . 1 1 37 37 GLY CA C 13 45.259 0.1 . 1 . . . . . . . . 5406 1 358 . 1 1 37 37 GLY N N 15 111.646 0.1 . 1 . . . . . . . . 5406 1 359 . 1 1 38 38 ARG H H 1 8.29 0.01 . 1 . . . . . . . . 5406 1 360 . 1 1 38 38 ARG HA H 1 4.721 0.01 . 1 . . . . . . . . 5406 1 361 . 1 1 38 38 ARG HB2 H 1 2.023 0.01 . 2 . . . . . . . . 5406 1 362 . 1 1 38 38 ARG HB3 H 1 2.16 0.01 . 2 . . . . . . . . 5406 1 363 . 1 1 38 38 ARG HG2 H 1 1.985 0.01 . 2 . . . . . . . . 5406 1 364 . 1 1 38 38 ARG HG3 H 1 2.326 0.01 . 2 . . . . . . . . 5406 1 365 . 1 1 38 38 ARG HD2 H 1 3.223 0.01 . 1 . . . . . . . . 5406 1 366 . 1 1 38 38 ARG HD3 H 1 3.223 0.01 . 1 . . . . . . . . 5406 1 367 . 1 1 38 38 ARG HE H 1 7.882 0.01 . 1 . . . . . . . . 5406 1 368 . 1 1 38 38 ARG CA C 13 55.288 0.1 . 1 . . . . . . . . 5406 1 369 . 1 1 38 38 ARG CB C 13 33.767 0.1 . 1 . . . . . . . . 5406 1 370 . 1 1 38 38 ARG N N 15 123.628 0.1 . 1 . . . . . . . . 5406 1 371 . 1 1 39 39 LYS H H 1 8.107 0.01 . 1 . . . . . . . . 5406 1 372 . 1 1 39 39 LYS HA H 1 4.961 0.01 . 1 . . . . . . . . 5406 1 373 . 1 1 39 39 LYS HB2 H 1 1.573 0.01 . 2 . . . . . . . . 5406 1 374 . 1 1 39 39 LYS HB3 H 1 1.733 0.01 . 2 . . . . . . . . 5406 1 375 . 1 1 39 39 LYS HE2 H 1 2.899 0.01 . 1 . . . . . . . . 5406 1 376 . 1 1 39 39 LYS HE3 H 1 2.899 0.01 . 1 . . . . . . . . 5406 1 377 . 1 1 39 39 LYS CA C 13 56.093 0.1 . 1 . . . . . . . . 5406 1 378 . 1 1 39 39 LYS CB C 13 34.206 0.1 . 1 . . . . . . . . 5406 1 379 . 1 1 39 39 LYS N N 15 122.074 0.1 . 1 . . . . . . . . 5406 1 380 . 1 1 40 40 THR H H 1 7.441 0.01 . 1 . . . . . . . . 5406 1 381 . 1 1 40 40 THR HA H 1 4.536 0.01 . 1 . . . . . . . . 5406 1 382 . 1 1 40 40 THR HB H 1 4.471 0.01 . 1 . . . . . . . . 5406 1 383 . 1 1 40 40 THR HG21 H 1 0.893 0.01 . 1 . . . . . . . . 5406 1 384 . 1 1 40 40 THR HG22 H 1 0.893 0.01 . 1 . . . . . . . . 5406 1 385 . 1 1 40 40 THR HG23 H 1 0.893 0.01 . 1 . . . . . . . . 5406 1 386 . 1 1 40 40 THR CA C 13 62.534 0.1 . 1 . . . . . . . . 5406 1 387 . 1 1 40 40 THR CB C 13 67.731 0.1 . 1 . . . . . . . . 5406 1 388 . 1 1 40 40 THR N N 15 109.625 0.1 . 1 . . . . . . . . 5406 1 389 . 1 1 41 41 GLY H H 1 8.59 0.01 . 1 . . . . . . . . 5406 1 390 . 1 1 41 41 GLY HA2 H 1 1.513 0.01 . 2 . . . . . . . . 5406 1 391 . 1 1 41 41 GLY HA3 H 1 3.279 0.01 . 2 . . . . . . . . 5406 1 392 . 1 1 41 41 GLY CA C 13 48.187 0.1 . 1 . . . . . . . . 5406 1 393 . 1 1 41 41 GLY N N 15 113.091 0.1 . 1 . . . . . . . . 5406 1 394 . 1 1 42 42 GLN H H 1 8.487 0.01 . 1 . . . . . . . . 5406 1 395 . 1 1 42 42 GLN HA H 1 4.564 0.01 . 1 . . . . . . . . 5406 1 396 . 1 1 42 42 GLN HB2 H 1 1.855 0.01 . 2 . . . . . . . . 5406 1 397 . 1 1 42 42 GLN HB3 H 1 2.493 0.01 . 2 . . . . . . . . 5406 1 398 . 1 1 42 42 GLN HG2 H 1 2.308 0.01 . 1 . . . . . . . . 5406 1 399 . 1 1 42 42 GLN HG3 H 1 2.308 0.01 . 1 . . . . . . . . 5406 1 400 . 1 1 42 42 GLN HE21 H 1 6.976 0.01 . 2 . . . . . . . . 5406 1 401 . 1 1 42 42 GLN HE22 H 1 7.466 0.01 . 2 . . . . . . . . 5406 1 402 . 1 1 42 42 GLN CA C 13 55.361 0.1 . 1 . . . . . . . . 5406 1 403 . 1 1 42 42 GLN CB C 13 31.132 0.1 . 1 . . . . . . . . 5406 1 404 . 1 1 42 42 GLN N N 15 113.961 0.1 . 1 . . . . . . . . 5406 1 405 . 1 1 42 42 GLN NE2 N 15 114.101 0.1 . 1 . . . . . . . . 5406 1 406 . 1 1 43 43 ALA H H 1 8.714 0.01 . 1 . . . . . . . . 5406 1 407 . 1 1 43 43 ALA HA H 1 4.638 0.01 . 1 . . . . . . . . 5406 1 408 . 1 1 43 43 ALA HB1 H 1 1.568 0.01 . 1 . . . . . . . . 5406 1 409 . 1 1 43 43 ALA HB2 H 1 1.568 0.01 . 1 . . . . . . . . 5406 1 410 . 1 1 43 43 ALA HB3 H 1 1.568 0.01 . 1 . . . . . . . . 5406 1 411 . 1 1 43 43 ALA CA C 13 52.506 0.1 . 1 . . . . . . . . 5406 1 412 . 1 1 43 43 ALA CB C 13 18.615 0.1 . 1 . . . . . . . . 5406 1 413 . 1 1 43 43 ALA N N 15 126.457 0.1 . 1 . . . . . . . . 5406 1 414 . 1 1 44 44 PRO HA H 1 4.541 0.01 . 1 . . . . . . . . 5406 1 415 . 1 1 44 44 PRO HB2 H 1 2.087 0.01 . 2 . . . . . . . . 5406 1 416 . 1 1 44 44 PRO HB3 H 1 2.409 0.01 . 2 . . . . . . . . 5406 1 417 . 1 1 44 44 PRO HG2 H 1 2.129 0.01 . 2 . . . . . . . . 5406 1 418 . 1 1 44 44 PRO HG3 H 1 2.261 0.01 . 2 . . . . . . . . 5406 1 419 . 1 1 44 44 PRO HD2 H 1 3.868 0.01 . 2 . . . . . . . . 5406 1 420 . 1 1 44 44 PRO HD3 H 1 4.191 0.01 . 2 . . . . . . . . 5406 1 421 . 1 1 44 44 PRO CA C 13 63.486 0.1 . 1 . . . . . . . . 5406 1 422 . 1 1 44 44 PRO CB C 13 31.864 0.1 . 1 . . . . . . . . 5406 1 423 . 1 1 44 44 PRO CG C 13 27.784 0.1 . 1 . . . . . . . . 5406 1 424 . 1 1 44 44 PRO CD C 13 51.032 0.1 . 1 . . . . . . . . 5406 1 425 . 1 1 45 45 GLY HA2 H 1 3.836 0.01 . 2 . . . . . . . . 5406 1 426 . 1 1 45 45 GLY HA3 H 1 4.363 0.01 . 2 . . . . . . . . 5406 1 427 . 1 1 45 45 GLY CA C 13 46.357 0.1 . 1 . . . . . . . . 5406 1 428 . 1 1 46 46 TYR H H 1 7.156 0.01 . 1 . . . . . . . . 5406 1 429 . 1 1 46 46 TYR HA H 1 4.074 0.01 . 1 . . . . . . . . 5406 1 430 . 1 1 46 46 TYR HB2 H 1 0.995 0.01 . 2 . . . . . . . . 5406 1 431 . 1 1 46 46 TYR HB3 H 1 2.262 0.01 . 2 . . . . . . . . 5406 1 432 . 1 1 46 46 TYR HD1 H 1 6.2 0.01 . 3 . . . . . . . . 5406 1 433 . 1 1 46 46 TYR HD2 H 1 4.832 0.01 . 3 . . . . . . . . 5406 1 434 . 1 1 46 46 TYR HE1 H 1 6.884 0.01 . 3 . . . . . . . . 5406 1 435 . 1 1 46 46 TYR HE2 H 1 6.2 0.01 . 3 . . . . . . . . 5406 1 436 . 1 1 46 46 TYR CA C 13 57.923 0.1 . 1 . . . . . . . . 5406 1 437 . 1 1 46 46 TYR CB C 13 39.623 0.1 . 1 . . . . . . . . 5406 1 438 . 1 1 46 46 TYR N N 15 119.774 0.1 . 1 . . . . . . . . 5406 1 439 . 1 1 47 47 SER H H 1 7.156 0.01 . 1 . . . . . . . . 5406 1 440 . 1 1 47 47 SER HA H 1 4.527 0.01 . 1 . . . . . . . . 5406 1 441 . 1 1 47 47 SER HB2 H 1 3.5 0.01 . 2 . . . . . . . . 5406 1 442 . 1 1 47 47 SER HB3 H 1 3.695 0.01 . 2 . . . . . . . . 5406 1 443 . 1 1 47 47 SER CA C 13 56.751 0.1 . 1 . . . . . . . . 5406 1 444 . 1 1 47 47 SER CB C 13 62.241 0.1 . 1 . . . . . . . . 5406 1 445 . 1 1 47 47 SER N N 15 122.96 0.1 . 1 . . . . . . . . 5406 1 446 . 1 1 48 48 TYR H H 1 8.151 0.01 . 1 . . . . . . . . 5406 1 447 . 1 1 48 48 TYR HA H 1 5.22 0.01 . 1 . . . . . . . . 5406 1 448 . 1 1 48 48 TYR HB2 H 1 2.816 0.01 . 2 . . . . . . . . 5406 1 449 . 1 1 48 48 TYR HB3 H 1 3.713 0.01 . 2 . . . . . . . . 5406 1 450 . 1 1 48 48 TYR HD1 H 1 7.457 0.01 . 3 . . . . . . . . 5406 1 451 . 1 1 48 48 TYR HD2 H 1 7.993 0.01 . 3 . . . . . . . . 5406 1 452 . 1 1 48 48 TYR HE1 H 1 7.281 0.01 . 3 . . . . . . . . 5406 1 453 . 1 1 48 48 TYR HE2 H 1 7.078 0.01 . 3 . . . . . . . . 5406 1 454 . 1 1 48 48 TYR CA C 13 59.313 0.1 . 1 . . . . . . . . 5406 1 455 . 1 1 48 48 TYR CB C 13 42.478 0.1 . 1 . . . . . . . . 5406 1 456 . 1 1 48 48 TYR N N 15 125.633 0.1 . 1 . . . . . . . . 5406 1 457 . 1 1 49 49 THR H H 1 10.353 0.01 . 1 . . . . . . . . 5406 1 458 . 1 1 49 49 THR HA H 1 4.471 0.01 . 1 . . . . . . . . 5406 1 459 . 1 1 49 49 THR HB H 1 4.767 0.01 . 1 . . . . . . . . 5406 1 460 . 1 1 49 49 THR HG21 H 1 1.79 0.01 . 1 . . . . . . . . 5406 1 461 . 1 1 49 49 THR HG22 H 1 1.79 0.01 . 1 . . . . . . . . 5406 1 462 . 1 1 49 49 THR HG23 H 1 1.79 0.01 . 1 . . . . . . . . 5406 1 463 . 1 1 49 49 THR CA C 13 62.827 0.1 . 1 . . . . . . . . 5406 1 464 . 1 1 49 49 THR CB C 13 71.684 0.1 . 1 . . . . . . . . 5406 1 465 . 1 1 49 49 THR N N 15 113.215 0.1 . 1 . . . . . . . . 5406 1 466 . 1 1 50 50 ALA H H 1 8.772 0.01 . 1 . . . . . . . . 5406 1 467 . 1 1 50 50 ALA HA H 1 4.107 0.01 . 1 . . . . . . . . 5406 1 468 . 1 1 50 50 ALA HB1 H 1 1.448 0.01 . 1 . . . . . . . . 5406 1 469 . 1 1 50 50 ALA HB2 H 1 1.448 0.01 . 1 . . . . . . . . 5406 1 470 . 1 1 50 50 ALA HB3 H 1 1.448 0.01 . 1 . . . . . . . . 5406 1 471 . 1 1 50 50 ALA CA C 13 55.068 0.1 . 1 . . . . . . . . 5406 1 472 . 1 1 50 50 ALA CB C 13 17.664 0.1 . 1 . . . . . . . . 5406 1 473 . 1 1 50 50 ALA N N 15 123.83 0.1 . 1 . . . . . . . . 5406 1 474 . 1 1 51 51 ALA H H 1 7.734 0.01 . 1 . . . . . . . . 5406 1 475 . 1 1 51 51 ALA HA H 1 3.953 0.01 . 1 . . . . . . . . 5406 1 476 . 1 1 51 51 ALA HB1 H 1 1.337 0.01 . 1 . . . . . . . . 5406 1 477 . 1 1 51 51 ALA HB2 H 1 1.337 0.01 . 1 . . . . . . . . 5406 1 478 . 1 1 51 51 ALA HB3 H 1 1.337 0.01 . 1 . . . . . . . . 5406 1 479 . 1 1 51 51 ALA CA C 13 55.288 0.1 . 1 . . . . . . . . 5406 1 480 . 1 1 51 51 ALA CB C 13 18.249 0.1 . 1 . . . . . . . . 5406 1 481 . 1 1 51 51 ALA N N 15 117.94 0.1 . 1 . . . . . . . . 5406 1 482 . 1 1 52 52 ASN H H 1 8.436 0.01 . 1 . . . . . . . . 5406 1 483 . 1 1 52 52 ASN HA H 1 4.231 0.01 . 1 . . . . . . . . 5406 1 484 . 1 1 52 52 ASN HB2 H 1 2.973 0.01 . 2 . . . . . . . . 5406 1 485 . 1 1 52 52 ASN HB3 H 1 3.112 0.01 . 2 . . . . . . . . 5406 1 486 . 1 1 52 52 ASN HD21 H 1 7.457 0.01 . 2 . . . . . . . . 5406 1 487 . 1 1 52 52 ASN HD22 H 1 8.751 0.01 . 2 . . . . . . . . 5406 1 488 . 1 1 52 52 ASN CA C 13 58.655 0.1 . 1 . . . . . . . . 5406 1 489 . 1 1 52 52 ASN CB C 13 40.062 0.1 . 1 . . . . . . . . 5406 1 490 . 1 1 52 52 ASN N N 15 117.287 0.1 . 1 . . . . . . . . 5406 1 491 . 1 1 52 52 ASN ND2 N 15 107.077 0.1 . 1 . . . . . . . . 5406 1 492 . 1 1 53 53 LYS H H 1 8.019 0.01 . 1 . . . . . . . . 5406 1 493 . 1 1 53 53 LYS HA H 1 3.556 0.01 . 1 . . . . . . . . 5406 1 494 . 1 1 53 53 LYS HB2 H 1 1.855 0.01 . 1 . . . . . . . . 5406 1 495 . 1 1 53 53 LYS HB3 H 1 1.855 0.01 . 1 . . . . . . . . 5406 1 496 . 1 1 53 53 LYS HG2 H 1 1.541 0.01 . 1 . . . . . . . . 5406 1 497 . 1 1 53 53 LYS HG3 H 1 1.541 0.01 . 1 . . . . . . . . 5406 1 498 . 1 1 53 53 LYS HD2 H 1 1.762 0.01 . 1 . . . . . . . . 5406 1 499 . 1 1 53 53 LYS HD3 H 1 1.762 0.01 . 1 . . . . . . . . 5406 1 500 . 1 1 53 53 LYS HE2 H 1 3.013 0.01 . 1 . . . . . . . . 5406 1 501 . 1 1 53 53 LYS HE3 H 1 3.013 0.01 . 1 . . . . . . . . 5406 1 502 . 1 1 53 53 LYS CA C 13 60.558 0.1 . 1 . . . . . . . . 5406 1 503 . 1 1 53 53 LYS CB C 13 32.523 0.1 . 1 . . . . . . . . 5406 1 504 . 1 1 53 53 LYS N N 15 118.95 0.1 . 1 . . . . . . . . 5406 1 505 . 1 1 54 54 ASN H H 1 8.758 0.01 . 1 . . . . . . . . 5406 1 506 . 1 1 54 54 ASN HA H 1 4.508 0.01 . 1 . . . . . . . . 5406 1 507 . 1 1 54 54 ASN HB2 H 1 2.798 0.01 . 1 . . . . . . . . 5406 1 508 . 1 1 54 54 ASN HB3 H 1 2.798 0.01 . 1 . . . . . . . . 5406 1 509 . 1 1 54 54 ASN HD21 H 1 6.939 0.01 . 2 . . . . . . . . 5406 1 510 . 1 1 54 54 ASN HD22 H 1 7.457 0.01 . 2 . . . . . . . . 5406 1 511 . 1 1 54 54 ASN CA C 13 53.75 0.1 . 1 . . . . . . . . 5406 1 512 . 1 1 54 54 ASN CB C 13 38.672 0.1 . 1 . . . . . . . . 5406 1 513 . 1 1 54 54 ASN N N 15 114.521 0.1 . 1 . . . . . . . . 5406 1 514 . 1 1 54 54 ASN ND2 N 15 111.335 0.1 . 1 . . . . . . . . 5406 1 515 . 1 1 55 55 LYS H H 1 7.477 0.01 . 1 . . . . . . . . 5406 1 516 . 1 1 55 55 LYS HA H 1 4.064 0.01 . 1 . . . . . . . . 5406 1 517 . 1 1 55 55 LYS HB2 H 1 1.855 0.01 . 2 . . . . . . . . 5406 1 518 . 1 1 55 55 LYS HB3 H 1 2.104 0.01 . 2 . . . . . . . . 5406 1 519 . 1 1 55 55 LYS HG2 H 1 1.568 0.01 . 1 . . . . . . . . 5406 1 520 . 1 1 55 55 LYS HG3 H 1 1.568 0.01 . 1 . . . . . . . . 5406 1 521 . 1 1 55 55 LYS CA C 13 58.142 0.1 . 1 . . . . . . . . 5406 1 522 . 1 1 55 55 LYS CB C 13 31.059 0.1 . 1 . . . . . . . . 5406 1 523 . 1 1 55 55 LYS N N 15 122.136 0.1 . 1 . . . . . . . . 5406 1 524 . 1 1 56 56 GLY H H 1 7.148 0.01 . 1 . . . . . . . . 5406 1 525 . 1 1 56 56 GLY HA2 H 1 3.75 0.01 . 2 . . . . . . . . 5406 1 526 . 1 1 56 56 GLY HA3 H 1 3.824 0.01 . 2 . . . . . . . . 5406 1 527 . 1 1 56 56 GLY CA C 13 47.529 0.1 . 1 . . . . . . . . 5406 1 528 . 1 1 56 56 GLY N N 15 102.321 0.1 . 1 . . . . . . . . 5406 1 529 . 1 1 57 57 ILE H H 1 6.351 0.01 . 1 . . . . . . . . 5406 1 530 . 1 1 57 57 ILE HA H 1 4.342 0.01 . 1 . . . . . . . . 5406 1 531 . 1 1 57 57 ILE HB H 1 1.818 0.01 . 1 . . . . . . . . 5406 1 532 . 1 1 57 57 ILE HG12 H 1 0.44 0.01 . 2 . . . . . . . . 5406 1 533 . 1 1 57 57 ILE HG13 H 1 0.912 0.01 . 2 . . . . . . . . 5406 1 534 . 1 1 57 57 ILE HG21 H 1 0.746 0.01 . 1 . . . . . . . . 5406 1 535 . 1 1 57 57 ILE HG22 H 1 0.746 0.01 . 1 . . . . . . . . 5406 1 536 . 1 1 57 57 ILE HG23 H 1 0.746 0.01 . 1 . . . . . . . . 5406 1 537 . 1 1 57 57 ILE HD11 H 1 -0.66 0.01 . 1 . . . . . . . . 5406 1 538 . 1 1 57 57 ILE HD12 H 1 -0.66 0.01 . 1 . . . . . . . . 5406 1 539 . 1 1 57 57 ILE HD13 H 1 -0.66 0.01 . 1 . . . . . . . . 5406 1 540 . 1 1 57 57 ILE CA C 13 58.069 0.1 . 1 . . . . . . . . 5406 1 541 . 1 1 57 57 ILE CB C 13 41.453 0.1 . 1 . . . . . . . . 5406 1 542 . 1 1 57 57 ILE N N 15 109.688 0.1 . 1 . . . . . . . . 5406 1 543 . 1 1 58 58 ILE H H 1 8.099 0.01 . 1 . . . . . . . . 5406 1 544 . 1 1 58 58 ILE HA H 1 4.055 0.01 . 1 . . . . . . . . 5406 1 545 . 1 1 58 58 ILE HB H 1 1.633 0.01 . 1 . . . . . . . . 5406 1 546 . 1 1 58 58 ILE HG12 H 1 1.023 0.01 . 1 . . . . . . . . 5406 1 547 . 1 1 58 58 ILE HG13 H 1 1.023 0.01 . 1 . . . . . . . . 5406 1 548 . 1 1 58 58 ILE HG21 H 1 0.718 0.01 . 1 . . . . . . . . 5406 1 549 . 1 1 58 58 ILE HG22 H 1 0.718 0.01 . 1 . . . . . . . . 5406 1 550 . 1 1 58 58 ILE HG23 H 1 0.718 0.01 . 1 . . . . . . . . 5406 1 551 . 1 1 58 58 ILE HD11 H 1 0.699 0.01 . 1 . . . . . . . . 5406 1 552 . 1 1 58 58 ILE HD12 H 1 0.699 0.01 . 1 . . . . . . . . 5406 1 553 . 1 1 58 58 ILE HD13 H 1 0.699 0.01 . 1 . . . . . . . . 5406 1 554 . 1 1 58 58 ILE CA C 13 58.728 0.1 . 1 . . . . . . . . 5406 1 555 . 1 1 58 58 ILE CB C 13 38.818 0.1 . 1 . . . . . . . . 5406 1 556 . 1 1 58 58 ILE N N 15 118.313 0.1 . 1 . . . . . . . . 5406 1 557 . 1 1 59 59 TRP H H 1 8.985 0.01 . 1 . . . . . . . . 5406 1 558 . 1 1 59 59 TRP HA H 1 4.906 0.01 . 1 . . . . . . . . 5406 1 559 . 1 1 59 59 TRP HB2 H 1 2.511 0.01 . 2 . . . . . . . . 5406 1 560 . 1 1 59 59 TRP HB3 H 1 3.852 0.01 . 2 . . . . . . . . 5406 1 561 . 1 1 59 59 TRP HD1 H 1 7.013 0.01 . 1 . . . . . . . . 5406 1 562 . 1 1 59 59 TRP HE1 H 1 10.036 0.01 . 1 . . . . . . . . 5406 1 563 . 1 1 59 59 TRP HE3 H 1 7.614 0.01 . 1 . . . . . . . . 5406 1 564 . 1 1 59 59 TRP HZ2 H 1 7.087 0.01 . 1 . . . . . . . . 5406 1 565 . 1 1 59 59 TRP HZ3 H 1 6.69 0.01 . 1 . . . . . . . . 5406 1 566 . 1 1 59 59 TRP HH2 H 1 5.701 0.01 . 1 . . . . . . . . 5406 1 567 . 1 1 59 59 TRP CA C 13 57.703 0.1 . 1 . . . . . . . . 5406 1 568 . 1 1 59 59 TRP CB C 13 30.473 0.1 . 1 . . . . . . . . 5406 1 569 . 1 1 59 59 TRP N N 15 131.01 0.1 . 1 . . . . . . . . 5406 1 570 . 1 1 59 59 TRP NE1 N 15 126.767 0.1 . 1 . . . . . . . . 5406 1 571 . 1 1 60 60 GLY H H 1 7.96 0.01 . 1 . . . . . . . . 5406 1 572 . 1 1 60 60 GLY HA2 H 1 3.944 0.01 . 2 . . . . . . . . 5406 1 573 . 1 1 60 60 GLY HA3 H 1 4.24 0.01 . 2 . . . . . . . . 5406 1 574 . 1 1 60 60 GLY CA C 13 44.967 0.1 . 1 . . . . . . . . 5406 1 575 . 1 1 60 60 GLY N N 15 111.133 0.1 . 1 . . . . . . . . 5406 1 576 . 1 1 61 61 GLU H H 1 9.746 0.01 . 1 . . . . . . . . 5406 1 577 . 1 1 61 61 GLU HA H 1 3.963 0.01 . 1 . . . . . . . . 5406 1 578 . 1 1 61 61 GLU HB2 H 1 2.234 0.01 . 1 . . . . . . . . 5406 1 579 . 1 1 61 61 GLU HB3 H 1 2.234 0.01 . 1 . . . . . . . . 5406 1 580 . 1 1 61 61 GLU HG2 H 1 2.493 0.01 . 1 . . . . . . . . 5406 1 581 . 1 1 61 61 GLU HG3 H 1 2.493 0.01 . 1 . . . . . . . . 5406 1 582 . 1 1 61 61 GLU CA C 13 62.461 0.1 . 1 . . . . . . . . 5406 1 583 . 1 1 61 61 GLU CB C 13 29.961 0.1 . 1 . . . . . . . . 5406 1 584 . 1 1 61 61 GLU N N 15 120.66 0.1 . 1 . . . . . . . . 5406 1 585 . 1 1 62 62 ASP H H 1 8.509 0.01 . 1 . . . . . . . . 5406 1 586 . 1 1 62 62 ASP HA H 1 4.443 0.01 . 1 . . . . . . . . 5406 1 587 . 1 1 62 62 ASP HB2 H 1 2.779 0.01 . 1 . . . . . . . . 5406 1 588 . 1 1 62 62 ASP HB3 H 1 2.779 0.01 . 1 . . . . . . . . 5406 1 589 . 1 1 62 62 ASP CA C 13 57.63 0.1 . 1 . . . . . . . . 5406 1 590 . 1 1 62 62 ASP CB C 13 40.135 0.1 . 1 . . . . . . . . 5406 1 591 . 1 1 62 62 ASP N N 15 114.925 0.1 . 1 . . . . . . . . 5406 1 592 . 1 1 63 63 THR H H 1 8.37 0.01 . 1 . . . . . . . . 5406 1 593 . 1 1 63 63 THR HA H 1 4.222 0.01 . 1 . . . . . . . . 5406 1 594 . 1 1 63 63 THR HB H 1 4.457 0.01 . 1 . . . . . . . . 5406 1 595 . 1 1 63 63 THR HG21 H 1 1.374 0.01 . 1 . . . . . . . . 5406 1 596 . 1 1 63 63 THR HG22 H 1 1.374 0.01 . 1 . . . . . . . . 5406 1 597 . 1 1 63 63 THR HG23 H 1 1.374 0.01 . 1 . . . . . . . . 5406 1 598 . 1 1 63 63 THR CA C 13 64.218 0.1 . 1 . . . . . . . . 5406 1 599 . 1 1 63 63 THR CB C 13 69.415 0.1 . 1 . . . . . . . . 5406 1 600 . 1 1 63 63 THR N N 15 112.889 0.1 . 1 . . . . . . . . 5406 1 601 . 1 1 64 64 LEU H H 1 8.955 0.01 . 1 . . . . . . . . 5406 1 602 . 1 1 64 64 LEU HA H 1 4.406 0.01 . 1 . . . . . . . . 5406 1 603 . 1 1 64 64 LEU HB2 H 1 1.28 0.01 . 2 . . . . . . . . 5406 1 604 . 1 1 64 64 LEU HB3 H 1 2.123 0.01 . 2 . . . . . . . . 5406 1 605 . 1 1 64 64 LEU HG H 1 1.974 0.01 . 1 . . . . . . . . 5406 1 606 . 1 1 64 64 LEU HD11 H 1 0.514 0.01 . 2 . . . . . . . . 5406 1 607 . 1 1 64 64 LEU HD12 H 1 0.514 0.01 . 2 . . . . . . . . 5406 1 608 . 1 1 64 64 LEU HD13 H 1 0.514 0.01 . 2 . . . . . . . . 5406 1 609 . 1 1 64 64 LEU HD21 H 1 0.755 0.01 . 2 . . . . . . . . 5406 1 610 . 1 1 64 64 LEU HD22 H 1 0.755 0.01 . 2 . . . . . . . . 5406 1 611 . 1 1 64 64 LEU HD23 H 1 0.755 0.01 . 2 . . . . . . . . 5406 1 612 . 1 1 64 64 LEU CA C 13 58.874 0.1 . 1 . . . . . . . . 5406 1 613 . 1 1 64 64 LEU CB C 13 43.21 0.1 . 1 . . . . . . . . 5406 1 614 . 1 1 64 64 LEU N N 15 121.421 0.1 . 1 . . . . . . . . 5406 1 615 . 1 1 65 65 MET H H 1 8.077 0.01 . 1 . . . . . . . . 5406 1 616 . 1 1 65 65 MET HA H 1 4.018 0.01 . 1 . . . . . . . . 5406 1 617 . 1 1 65 65 MET HB2 H 1 2.141 0.01 . 2 . . . . . . . . 5406 1 618 . 1 1 65 65 MET HB3 H 1 2.474 0.01 . 2 . . . . . . . . 5406 1 619 . 1 1 65 65 MET HG2 H 1 2.668 0.01 . 2 . . . . . . . . 5406 1 620 . 1 1 65 65 MET HG3 H 1 2.89 0.01 . 2 . . . . . . . . 5406 1 621 . 1 1 65 65 MET CA C 13 58.508 0.1 . 1 . . . . . . . . 5406 1 622 . 1 1 65 65 MET CB C 13 31.718 0.1 . 1 . . . . . . . . 5406 1 623 . 1 1 65 65 MET N N 15 118.748 0.1 . 1 . . . . . . . . 5406 1 624 . 1 1 66 66 GLU H H 1 6.951 0.01 . 1 . . . . . . . . 5406 1 625 . 1 1 66 66 GLU HA H 1 4.064 0.01 . 1 . . . . . . . . 5406 1 626 . 1 1 66 66 GLU HB2 H 1 1.559 0.01 . 2 . . . . . . . . 5406 1 627 . 1 1 66 66 GLU HB3 H 1 1.79 0.01 . 2 . . . . . . . . 5406 1 628 . 1 1 66 66 GLU HG2 H 1 1.947 0.01 . 2 . . . . . . . . 5406 1 629 . 1 1 66 66 GLU HG3 H 1 2.252 0.01 . 2 . . . . . . . . 5406 1 630 . 1 1 66 66 GLU CA C 13 58.655 0.1 . 1 . . . . . . . . 5406 1 631 . 1 1 66 66 GLU CB C 13 30.107 0.1 . 1 . . . . . . . . 5406 1 632 . 1 1 66 66 GLU N N 15 117.241 0.1 . 1 . . . . . . . . 5406 1 633 . 1 1 67 67 TYR H H 1 8.326 0.01 . 1 . . . . . . . . 5406 1 634 . 1 1 67 67 TYR HA H 1 3.611 0.01 . 1 . . . . . . . . 5406 1 635 . 1 1 67 67 TYR HB2 H 1 2.733 0.01 . 2 . . . . . . . . 5406 1 636 . 1 1 67 67 TYR HB3 H 1 3.343 0.01 . 2 . . . . . . . . 5406 1 637 . 1 1 67 67 TYR HD1 H 1 7.235 0.01 . 1 . . . . . . . . 5406 1 638 . 1 1 67 67 TYR HD2 H 1 7.235 0.01 . 1 . . . . . . . . 5406 1 639 . 1 1 67 67 TYR HE1 H 1 6.579 0.01 . 1 . . . . . . . . 5406 1 640 . 1 1 67 67 TYR HE2 H 1 6.579 0.01 . 1 . . . . . . . . 5406 1 641 . 1 1 67 67 TYR CA C 13 60.411 0.1 . 1 . . . . . . . . 5406 1 642 . 1 1 67 67 TYR CB C 13 40.867 0.1 . 1 . . . . . . . . 5406 1 643 . 1 1 67 67 TYR N N 15 120.256 0.1 . 1 . . . . . . . . 5406 1 644 . 1 1 68 68 LEU H H 1 8.282 0.01 . 1 . . . . . . . . 5406 1 645 . 1 1 68 68 LEU HA H 1 3.112 0.01 . 1 . . . . . . . . 5406 1 646 . 1 1 68 68 LEU HB2 H 1 1.106 0.01 . 2 . . . . . . . . 5406 1 647 . 1 1 68 68 LEU HB3 H 1 1.725 0.01 . 2 . . . . . . . . 5406 1 648 . 1 1 68 68 LEU HG H 1 1.945 0.01 . 1 . . . . . . . . 5406 1 649 . 1 1 68 68 LEU HD11 H 1 0.357 0.01 . 2 . . . . . . . . 5406 1 650 . 1 1 68 68 LEU HD12 H 1 0.357 0.01 . 2 . . . . . . . . 5406 1 651 . 1 1 68 68 LEU HD13 H 1 0.357 0.01 . 2 . . . . . . . . 5406 1 652 . 1 1 68 68 LEU HD21 H 1 1.095 0.01 . 2 . . . . . . . . 5406 1 653 . 1 1 68 68 LEU HD22 H 1 1.095 0.01 . 2 . . . . . . . . 5406 1 654 . 1 1 68 68 LEU HD23 H 1 1.095 0.01 . 2 . . . . . . . . 5406 1 655 . 1 1 68 68 LEU CA C 13 55.946 0.1 . 1 . . . . . . . . 5406 1 656 . 1 1 68 68 LEU CB C 13 41.892 0.1 . 1 . . . . . . . . 5406 1 657 . 1 1 68 68 LEU N N 15 109.361 0.1 . 1 . . . . . . . . 5406 1 658 . 1 1 69 69 GLU H H 1 6.899 0.01 . 1 . . . . . . . . 5406 1 659 . 1 1 69 69 GLU HA H 1 3.963 0.01 . 1 . . . . . . . . 5406 1 660 . 1 1 69 69 GLU HB2 H 1 1.762 0.01 . 2 . . . . . . . . 5406 1 661 . 1 1 69 69 GLU HB3 H 1 2.021 0.01 . 2 . . . . . . . . 5406 1 662 . 1 1 69 69 GLU HG2 H 1 2.123 0.01 . 2 . . . . . . . . 5406 1 663 . 1 1 69 69 GLU HG3 H 1 2.206 0.01 . 2 . . . . . . . . 5406 1 664 . 1 1 69 69 GLU CA C 13 59.094 0.1 . 1 . . . . . . . . 5406 1 665 . 1 1 69 69 GLU CB C 13 30.181 0.1 . 1 . . . . . . . . 5406 1 666 . 1 1 69 69 GLU N N 15 118.966 0.1 . 1 . . . . . . . . 5406 1 667 . 1 1 70 70 ASN H H 1 6.212 0.01 . 1 . . . . . . . . 5406 1 668 . 1 1 70 70 ASN HA H 1 4.268 0.01 . 1 . . . . . . . . 5406 1 669 . 1 1 70 70 ASN HB2 H 1 2.826 0.01 . 1 . . . . . . . . 5406 1 670 . 1 1 70 70 ASN HB3 H 1 2.826 0.01 . 1 . . . . . . . . 5406 1 671 . 1 1 70 70 ASN HD21 H 1 6.69 0.01 . 2 . . . . . . . . 5406 1 672 . 1 1 70 70 ASN HD22 H 1 7.716 0.01 . 2 . . . . . . . . 5406 1 673 . 1 1 70 70 ASN CA C 13 52.14 0.1 . 1 . . . . . . . . 5406 1 674 . 1 1 70 70 ASN CB C 13 37.574 0.1 . 1 . . . . . . . . 5406 1 675 . 1 1 70 70 ASN N N 15 105.196 0.1 . 1 . . . . . . . . 5406 1 676 . 1 1 70 70 ASN ND2 N 15 111.506 0.1 . 1 . . . . . . . . 5406 1 677 . 1 1 71 71 PRO HA H 1 3.636 0.01 . 1 . . . . . . . . 5406 1 678 . 1 1 71 71 PRO HB2 H 1 0.413 0.01 . 2 . . . . . . . . 5406 1 679 . 1 1 71 71 PRO HB3 H 1 0.905 0.01 . 2 . . . . . . . . 5406 1 680 . 1 1 71 71 PRO HG2 H 1 0.109 0.01 . 2 . . . . . . . . 5406 1 681 . 1 1 71 71 PRO HG3 H 1 0.762 0.01 . 2 . . . . . . . . 5406 1 682 . 1 1 71 71 PRO HD2 H 1 2.806 0.01 . 2 . . . . . . . . 5406 1 683 . 1 1 71 71 PRO HD3 H 1 3.103 0.01 . 2 . . . . . . . . 5406 1 684 . 1 1 71 71 PRO CA C 13 66.194 0.1 . 1 . . . . . . . . 5406 1 685 . 1 1 71 71 PRO CB C 13 30.126 0.1 . 1 . . . . . . . . 5406 1 686 . 1 1 71 71 PRO CG C 13 26.659 0.1 . 1 . . . . . . . . 5406 1 687 . 1 1 71 71 PRO CD C 13 49.069 0.1 . 1 . . . . . . . . 5406 1 688 . 1 1 72 72 LYS H H 1 7.602 0.01 . 1 . . . . . . . . 5406 1 689 . 1 1 72 72 LYS HA H 1 3.796 0.01 . 1 . . . . . . . . 5406 1 690 . 1 1 72 72 LYS HB2 H 1 1.531 0.01 . 2 . . . . . . . . 5406 1 691 . 1 1 72 72 LYS HB3 H 1 1.698 0.01 . 2 . . . . . . . . 5406 1 692 . 1 1 72 72 LYS HG2 H 1 1.272 0.01 . 1 . . . . . . . . 5406 1 693 . 1 1 72 72 LYS HG3 H 1 1.272 0.01 . 1 . . . . . . . . 5406 1 694 . 1 1 72 72 LYS HD2 H 1 1.143 0.01 . 1 . . . . . . . . 5406 1 695 . 1 1 72 72 LYS HD3 H 1 1.143 0.01 . 1 . . . . . . . . 5406 1 696 . 1 1 72 72 LYS HE2 H 1 2.816 0.01 . 1 . . . . . . . . 5406 1 697 . 1 1 72 72 LYS HE3 H 1 2.816 0.01 . 1 . . . . . . . . 5406 1 698 . 1 1 72 72 LYS CA C 13 58.069 0.1 . 1 . . . . . . . . 5406 1 699 . 1 1 72 72 LYS CB C 13 31.937 0.1 . 1 . . . . . . . . 5406 1 700 . 1 1 72 72 LYS N N 15 113.433 0.1 . 1 . . . . . . . . 5406 1 701 . 1 1 73 73 LYS H H 1 6.973 0.01 . 1 . . . . . . . . 5406 1 702 . 1 1 73 73 LYS HA H 1 3.953 0.01 . 1 . . . . . . . . 5406 1 703 . 1 1 73 73 LYS HB2 H 1 1.596 0.01 . 1 . . . . . . . . 5406 1 704 . 1 1 73 73 LYS HB3 H 1 1.596 0.01 . 1 . . . . . . . . 5406 1 705 . 1 1 73 73 LYS HG2 H 1 1.309 0.01 . 1 . . . . . . . . 5406 1 706 . 1 1 73 73 LYS HG3 H 1 1.309 0.01 . 1 . . . . . . . . 5406 1 707 . 1 1 73 73 LYS HD2 H 1 1.134 0.01 . 1 . . . . . . . . 5406 1 708 . 1 1 73 73 LYS HD3 H 1 1.134 0.01 . 1 . . . . . . . . 5406 1 709 . 1 1 73 73 LYS HE2 H 1 2.937 0.01 . 1 . . . . . . . . 5406 1 710 . 1 1 73 73 LYS HE3 H 1 2.937 0.01 . 1 . . . . . . . . 5406 1 711 . 1 1 73 73 LYS CA C 13 57.923 0.1 . 1 . . . . . . . . 5406 1 712 . 1 1 73 73 LYS CB C 13 33.548 0.1 . 1 . . . . . . . . 5406 1 713 . 1 1 73 73 LYS N N 15 118.499 0.1 . 1 . . . . . . . . 5406 1 714 . 1 1 74 74 TYR H H 1 7.317 0.01 . 1 . . . . . . . . 5406 1 715 . 1 1 74 74 TYR HA H 1 4.388 0.01 . 1 . . . . . . . . 5406 1 716 . 1 1 74 74 TYR HB2 H 1 3.131 0.01 . 2 . . . . . . . . 5406 1 717 . 1 1 74 74 TYR HB3 H 1 3.269 0.01 . 2 . . . . . . . . 5406 1 718 . 1 1 74 74 TYR HD1 H 1 7.235 0.01 . 1 . . . . . . . . 5406 1 719 . 1 1 74 74 TYR HD2 H 1 7.235 0.01 . 1 . . . . . . . . 5406 1 720 . 1 1 74 74 TYR HE1 H 1 6.579 0.01 . 1 . . . . . . . . 5406 1 721 . 1 1 74 74 TYR HE2 H 1 6.579 0.01 . 1 . . . . . . . . 5406 1 722 . 1 1 74 74 TYR CA C 13 61.07 0.1 . 1 . . . . . . . . 5406 1 723 . 1 1 74 74 TYR CB C 13 40.062 0.1 . 1 . . . . . . . . 5406 1 724 . 1 1 74 74 TYR N N 15 118.826 0.1 . 1 . . . . . . . . 5406 1 725 . 1 1 75 75 ILE H H 1 8.253 0.01 . 1 . . . . . . . . 5406 1 726 . 1 1 75 75 ILE HA H 1 4.129 0.01 . 1 . . . . . . . . 5406 1 727 . 1 1 75 75 ILE HB H 1 1.901 0.01 . 1 . . . . . . . . 5406 1 728 . 1 1 75 75 ILE HG12 H 1 1.291 0.01 . 1 . . . . . . . . 5406 1 729 . 1 1 75 75 ILE HG13 H 1 1.291 0.01 . 1 . . . . . . . . 5406 1 730 . 1 1 75 75 ILE HG21 H 1 0.625 0.01 . 1 . . . . . . . . 5406 1 731 . 1 1 75 75 ILE HG22 H 1 0.625 0.01 . 1 . . . . . . . . 5406 1 732 . 1 1 75 75 ILE HG23 H 1 0.625 0.01 . 1 . . . . . . . . 5406 1 733 . 1 1 75 75 ILE HD11 H 1 0.957 0.01 . 1 . . . . . . . . 5406 1 734 . 1 1 75 75 ILE HD12 H 1 0.957 0.01 . 1 . . . . . . . . 5406 1 735 . 1 1 75 75 ILE HD13 H 1 0.957 0.01 . 1 . . . . . . . . 5406 1 736 . 1 1 75 75 ILE CA C 13 59.094 0.1 . 1 . . . . . . . . 5406 1 737 . 1 1 75 75 ILE CB C 13 37.793 0.1 . 1 . . . . . . . . 5406 1 738 . 1 1 75 75 ILE N N 15 113.759 0.1 . 1 . . . . . . . . 5406 1 739 . 1 1 76 76 PRO HA H 1 4.517 0.01 . 1 . . . . . . . . 5406 1 740 . 1 1 76 76 PRO HB2 H 1 1.753 0.01 . 2 . . . . . . . . 5406 1 741 . 1 1 76 76 PRO HB3 H 1 2.206 0.01 . 2 . . . . . . . . 5406 1 742 . 1 1 76 76 PRO HG2 H 1 1.896 0.01 . 2 . . . . . . . . 5406 1 743 . 1 1 76 76 PRO HG3 H 1 1.948 0.01 . 2 . . . . . . . . 5406 1 744 . 1 1 76 76 PRO HD2 H 1 3.168 0.01 . 2 . . . . . . . . 5406 1 745 . 1 1 76 76 PRO HD3 H 1 3.358 0.01 . 2 . . . . . . . . 5406 1 746 . 1 1 76 76 PRO CA C 13 64.364 0.1 . 1 . . . . . . . . 5406 1 747 . 1 1 76 76 PRO CB C 13 31.425 0.1 . 1 . . . . . . . . 5406 1 748 . 1 1 76 76 PRO CG C 13 27.41 0.1 . 1 . . . . . . . . 5406 1 749 . 1 1 76 76 PRO CD C 13 49.43 0.1 . 1 . . . . . . . . 5406 1 750 . 1 1 77 77 GLY H H 1 8.663 0.01 . 1 . . . . . . . . 5406 1 751 . 1 1 77 77 GLY HA2 H 1 3.639 0.01 . 2 . . . . . . . . 5406 1 752 . 1 1 77 77 GLY HA3 H 1 4.212 0.01 . 2 . . . . . . . . 5406 1 753 . 1 1 77 77 GLY CA C 13 44.893 0.1 . 1 . . . . . . . . 5406 1 754 . 1 1 77 77 GLY N N 15 111.133 0.1 . 1 . . . . . . . . 5406 1 755 . 1 1 78 78 THR H H 1 8.151 0.01 . 1 . . . . . . . . 5406 1 756 . 1 1 78 78 THR HA H 1 4.526 0.01 . 1 . . . . . . . . 5406 1 757 . 1 1 78 78 THR HB H 1 4.258 0.01 . 1 . . . . . . . . 5406 1 758 . 1 1 78 78 THR HG21 H 1 0.819 0.01 . 1 . . . . . . . . 5406 1 759 . 1 1 78 78 THR HG22 H 1 0.819 0.01 . 1 . . . . . . . . 5406 1 760 . 1 1 78 78 THR HG23 H 1 0.819 0.01 . 1 . . . . . . . . 5406 1 761 . 1 1 78 78 THR CA C 13 61.729 0.1 . 1 . . . . . . . . 5406 1 762 . 1 1 78 78 THR CB C 13 68.683 0.1 . 1 . . . . . . . . 5406 1 763 . 1 1 78 78 THR N N 15 114.925 0.1 . 1 . . . . . . . . 5406 1 764 . 1 1 79 79 LYS H H 1 7.99 0.01 . 1 . . . . . . . . 5406 1 765 . 1 1 79 79 LYS HA H 1 4.692 0.01 . 1 . . . . . . . . 5406 1 766 . 1 1 79 79 LYS HB2 H 1 1.91 0.01 . 2 . . . . . . . . 5406 1 767 . 1 1 79 79 LYS HB3 H 1 2.419 0.01 . 2 . . . . . . . . 5406 1 768 . 1 1 79 79 LYS HG2 H 1 1.781 0.01 . 1 . . . . . . . . 5406 1 769 . 1 1 79 79 LYS HG3 H 1 1.781 0.01 . 1 . . . . . . . . 5406 1 770 . 1 1 79 79 LYS HD2 H 1 2.048 0.01 . 1 . . . . . . . . 5406 1 771 . 1 1 79 79 LYS HD3 H 1 2.048 0.01 . 1 . . . . . . . . 5406 1 772 . 1 1 79 79 LYS HE2 H 1 3.416 0.01 . 1 . . . . . . . . 5406 1 773 . 1 1 79 79 LYS HE3 H 1 3.416 0.01 . 1 . . . . . . . . 5406 1 774 . 1 1 79 79 LYS CA C 13 55.727 0.1 . 1 . . . . . . . . 5406 1 775 . 1 1 79 79 LYS CB C 13 32.889 0.1 . 1 . . . . . . . . 5406 1 776 . 1 1 79 79 LYS N N 15 122.431 0.1 . 1 . . . . . . . . 5406 1 777 . 1 1 80 80 MET H H 1 7.141 0.01 . 1 . . . . . . . . 5406 1 778 . 1 1 80 80 MET HA H 1 3.14 0.01 . 1 . . . . . . . . 5406 1 779 . 1 1 80 80 MET HB2 H 1 -0.225 0.01 . 2 . . . . . . . . 5406 1 780 . 1 1 80 80 MET HB3 H 1 -1.88 0.01 . 2 . . . . . . . . 5406 1 781 . 1 1 80 80 MET HG2 H 1 -2.564 0.01 . 2 . . . . . . . . 5406 1 782 . 1 1 80 80 MET HG3 H 1 -3.729 0.01 . 2 . . . . . . . . 5406 1 783 . 1 1 80 80 MET HE1 H 1 -3.276 0.01 . 1 . . . . . . . . 5406 1 784 . 1 1 80 80 MET HE2 H 1 -3.276 0.01 . 1 . . . . . . . . 5406 1 785 . 1 1 80 80 MET HE3 H 1 -3.276 0.01 . 1 . . . . . . . . 5406 1 786 . 1 1 80 80 MET CA C 13 56.312 0.1 . 1 . . . . . . . . 5406 1 787 . 1 1 80 80 MET CB C 13 27.399 0.1 . 1 . . . . . . . . 5406 1 788 . 1 1 80 80 MET N N 15 123.442 0.1 . 1 . . . . . . . . 5406 1 789 . 1 1 81 81 ILE H H 1 7.887 0.01 . 1 . . . . . . . . 5406 1 790 . 1 1 81 81 ILE HA H 1 3.611 0.01 . 1 . . . . . . . . 5406 1 791 . 1 1 81 81 ILE HB H 1 2.086 0.01 . 1 . . . . . . . . 5406 1 792 . 1 1 81 81 ILE HG12 H 1 1.272 0.01 . 2 . . . . . . . . 5406 1 793 . 1 1 81 81 ILE HG13 H 1 1.448 0.01 . 2 . . . . . . . . 5406 1 794 . 1 1 81 81 ILE HG21 H 1 0.783 0.01 . 1 . . . . . . . . 5406 1 795 . 1 1 81 81 ILE HG22 H 1 0.783 0.01 . 1 . . . . . . . . 5406 1 796 . 1 1 81 81 ILE HG23 H 1 0.783 0.01 . 1 . . . . . . . . 5406 1 797 . 1 1 81 81 ILE HD11 H 1 0.718 0.01 . 1 . . . . . . . . 5406 1 798 . 1 1 81 81 ILE HD12 H 1 0.718 0.01 . 1 . . . . . . . . 5406 1 799 . 1 1 81 81 ILE HD13 H 1 0.718 0.01 . 1 . . . . . . . . 5406 1 800 . 1 1 81 81 ILE CA C 13 59.826 0.1 . 1 . . . . . . . . 5406 1 801 . 1 1 81 81 ILE CB C 13 35.231 0.1 . 1 . . . . . . . . 5406 1 802 . 1 1 81 81 ILE N N 15 129.845 0.1 . 1 . . . . . . . . 5406 1 803 . 1 1 82 82 PHE H H 1 6.585 0.01 . 1 . . . . . . . . 5406 1 804 . 1 1 82 82 PHE HA H 1 4.462 0.01 . 1 . . . . . . . . 5406 1 805 . 1 1 82 82 PHE HB2 H 1 0.579 0.01 . 2 . . . . . . . . 5406 1 806 . 1 1 82 82 PHE HB3 H 1 2.169 0.01 . 2 . . . . . . . . 5406 1 807 . 1 1 82 82 PHE HD1 H 1 6.727 0.01 . 1 . . . . . . . . 5406 1 808 . 1 1 82 82 PHE HD2 H 1 6.727 0.01 . 1 . . . . . . . . 5406 1 809 . 1 1 82 82 PHE HE1 H 1 7.403 0.01 . 1 . . . . . . . . 5406 1 810 . 1 1 82 82 PHE HE2 H 1 7.403 0.01 . 1 . . . . . . . . 5406 1 811 . 1 1 82 82 PHE HZ H 1 7.226 0.01 . 1 . . . . . . . . 5406 1 812 . 1 1 82 82 PHE CA C 13 57.117 0.1 . 1 . . . . . . . . 5406 1 813 . 1 1 82 82 PHE CB C 13 41.233 0.1 . 1 . . . . . . . . 5406 1 814 . 1 1 82 82 PHE N N 15 123.193 0.1 . 1 . . . . . . . . 5406 1 815 . 1 1 83 83 VAL H H 1 7.851 0.01 . 1 . . . . . . . . 5406 1 816 . 1 1 83 83 VAL HA H 1 3.417 0.01 . 1 . . . . . . . . 5406 1 817 . 1 1 83 83 VAL HB H 1 1.809 0.01 . 1 . . . . . . . . 5406 1 818 . 1 1 83 83 VAL HG11 H 1 0.746 0.01 . 1 . . . . . . . . 5406 1 819 . 1 1 83 83 VAL HG12 H 1 0.746 0.01 . 1 . . . . . . . . 5406 1 820 . 1 1 83 83 VAL HG13 H 1 0.746 0.01 . 1 . . . . . . . . 5406 1 821 . 1 1 83 83 VAL HG21 H 1 0.746 0.01 . 1 . . . . . . . . 5406 1 822 . 1 1 83 83 VAL HG22 H 1 0.746 0.01 . 1 . . . . . . . . 5406 1 823 . 1 1 83 83 VAL HG23 H 1 0.746 0.01 . 1 . . . . . . . . 5406 1 824 . 1 1 83 83 VAL CA C 13 64.803 0.1 . 1 . . . . . . . . 5406 1 825 . 1 1 83 83 VAL CB C 13 31.937 0.1 . 1 . . . . . . . . 5406 1 826 . 1 1 83 83 VAL N N 15 125.229 0.1 . 1 . . . . . . . . 5406 1 827 . 1 1 84 84 GLY HA2 H 1 2.98 0.01 . 2 . . . . . . . . 5406 1 828 . 1 1 84 84 GLY HA3 H 1 4.314 0.01 . 2 . . . . . . . . 5406 1 829 . 1 1 84 84 GLY CA C 13 43.356 0.1 . 1 . . . . . . . . 5406 1 830 . 1 1 85 85 ILE H H 1 8.399 0.01 . 1 . . . . . . . . 5406 1 831 . 1 1 85 85 ILE HA H 1 4.258 0.01 . 1 . . . . . . . . 5406 1 832 . 1 1 85 85 ILE HB H 1 1.476 0.01 . 1 . . . . . . . . 5406 1 833 . 1 1 85 85 ILE HG12 H 1 1.291 0.01 . 2 . . . . . . . . 5406 1 834 . 1 1 85 85 ILE HG13 H 1 1.762 0.01 . 2 . . . . . . . . 5406 1 835 . 1 1 85 85 ILE HG21 H 1 1.051 0.01 . 1 . . . . . . . . 5406 1 836 . 1 1 85 85 ILE HG22 H 1 1.051 0.01 . 1 . . . . . . . . 5406 1 837 . 1 1 85 85 ILE HG23 H 1 1.051 0.01 . 1 . . . . . . . . 5406 1 838 . 1 1 85 85 ILE HD11 H 1 1.004 0.01 . 1 . . . . . . . . 5406 1 839 . 1 1 85 85 ILE HD12 H 1 1.004 0.01 . 1 . . . . . . . . 5406 1 840 . 1 1 85 85 ILE HD13 H 1 1.004 0.01 . 1 . . . . . . . . 5406 1 841 . 1 1 85 85 ILE CA C 13 60.119 0.1 . 1 . . . . . . . . 5406 1 842 . 1 1 85 85 ILE CB C 13 40.282 0.1 . 1 . . . . . . . . 5406 1 843 . 1 1 85 85 ILE N N 15 120.551 0.1 . 1 . . . . . . . . 5406 1 844 . 1 1 86 86 LYS H H 1 8.59 0.01 . 1 . . . . . . . . 5406 1 845 . 1 1 86 86 LYS HA H 1 4.083 0.01 . 1 . . . . . . . . 5406 1 846 . 1 1 86 86 LYS HB2 H 1 1.827 0.01 . 1 . . . . . . . . 5406 1 847 . 1 1 86 86 LYS HB3 H 1 1.827 0.01 . 1 . . . . . . . . 5406 1 848 . 1 1 86 86 LYS CA C 13 58.947 0.1 . 1 . . . . . . . . 5406 1 849 . 1 1 86 86 LYS CB C 13 32.962 0.1 . 1 . . . . . . . . 5406 1 850 . 1 1 86 86 LYS N N 15 127.482 0.1 . 1 . . . . . . . . 5406 1 851 . 1 1 87 87 LYS H H 1 8.443 0.01 . 1 . . . . . . . . 5406 1 852 . 1 1 87 87 LYS HA H 1 4.379 0.01 . 1 . . . . . . . . 5406 1 853 . 1 1 87 87 LYS HB2 H 1 1.809 0.01 . 2 . . . . . . . . 5406 1 854 . 1 1 87 87 LYS HB3 H 1 1.929 0.01 . 2 . . . . . . . . 5406 1 855 . 1 1 87 87 LYS HG2 H 1 1.513 0.01 . 2 . . . . . . . . 5406 1 856 . 1 1 87 87 LYS HG3 H 1 1.661 0.01 . 2 . . . . . . . . 5406 1 857 . 1 1 87 87 LYS HD2 H 1 1.781 0.01 . 1 . . . . . . . . 5406 1 858 . 1 1 87 87 LYS HD3 H 1 1.781 0.01 . 1 . . . . . . . . 5406 1 859 . 1 1 87 87 LYS HE2 H 1 3.056 0.01 . 1 . . . . . . . . 5406 1 860 . 1 1 87 87 LYS HE3 H 1 3.056 0.01 . 1 . . . . . . . . 5406 1 861 . 1 1 87 87 LYS CA C 13 57.337 0.1 . 1 . . . . . . . . 5406 1 862 . 1 1 87 87 LYS CB C 13 33.182 0.1 . 1 . . . . . . . . 5406 1 863 . 1 1 87 87 LYS N N 15 120.162 0.1 . 1 . . . . . . . . 5406 1 864 . 1 1 88 88 LYS H H 1 9.204 0.01 . 1 . . . . . . . . 5406 1 865 . 1 1 88 88 LYS HA H 1 3.695 0.01 . 1 . . . . . . . . 5406 1 866 . 1 1 88 88 LYS HB2 H 1 1.827 0.01 . 2 . . . . . . . . 5406 1 867 . 1 1 88 88 LYS HB3 H 1 1.901 0.01 . 2 . . . . . . . . 5406 1 868 . 1 1 88 88 LYS HG2 H 1 1.485 0.01 . 2 . . . . . . . . 5406 1 869 . 1 1 88 88 LYS HG3 H 1 1.679 0.01 . 2 . . . . . . . . 5406 1 870 . 1 1 88 88 LYS HD2 H 1 1.707 0.01 . 1 . . . . . . . . 5406 1 871 . 1 1 88 88 LYS HD3 H 1 1.707 0.01 . 1 . . . . . . . . 5406 1 872 . 1 1 88 88 LYS HE2 H 1 2.973 0.01 . 1 . . . . . . . . 5406 1 873 . 1 1 88 88 LYS HE3 H 1 2.973 0.01 . 1 . . . . . . . . 5406 1 874 . 1 1 88 88 LYS CA C 13 60.851 0.1 . 1 . . . . . . . . 5406 1 875 . 1 1 88 88 LYS CB C 13 32.596 0.1 . 1 . . . . . . . . 5406 1 876 . 1 1 88 88 LYS N N 15 129.611 0.1 . 1 . . . . . . . . 5406 1 877 . 1 1 89 89 GLU H H 1 9.526 0.01 . 1 . . . . . . . . 5406 1 878 . 1 1 89 89 GLU HA H 1 4.018 0.01 . 1 . . . . . . . . 5406 1 879 . 1 1 89 89 GLU HB2 H 1 2.04 0.01 . 1 . . . . . . . . 5406 1 880 . 1 1 89 89 GLU HB3 H 1 2.04 0.01 . 1 . . . . . . . . 5406 1 881 . 1 1 89 89 GLU HG2 H 1 2.373 0.01 . 1 . . . . . . . . 5406 1 882 . 1 1 89 89 GLU HG3 H 1 2.373 0.01 . 1 . . . . . . . . 5406 1 883 . 1 1 89 89 GLU CA C 13 60.485 0.1 . 1 . . . . . . . . 5406 1 884 . 1 1 89 89 GLU CB C 13 29.375 0.1 . 1 . . . . . . . . 5406 1 885 . 1 1 89 89 GLU N N 15 118.018 0.1 . 1 . . . . . . . . 5406 1 886 . 1 1 90 90 GLU H H 1 6.475 0.01 . 1 . . . . . . . . 5406 1 887 . 1 1 90 90 GLU HA H 1 4.305 0.01 . 1 . . . . . . . . 5406 1 888 . 1 1 90 90 GLU HB2 H 1 2.012 0.01 . 2 . . . . . . . . 5406 1 889 . 1 1 90 90 GLU HB3 H 1 2.114 0.01 . 2 . . . . . . . . 5406 1 890 . 1 1 90 90 GLU HG2 H 1 2.384 0.01 . 1 . . . . . . . . 5406 1 891 . 1 1 90 90 GLU HG3 H 1 2.384 0.01 . 1 . . . . . . . . 5406 1 892 . 1 1 90 90 GLU CA C 13 58.874 0.1 . 1 . . . . . . . . 5406 1 893 . 1 1 90 90 GLU CB C 13 30.547 0.1 . 1 . . . . . . . . 5406 1 894 . 1 1 90 90 GLU N N 15 116.448 0.1 . 1 . . . . . . . . 5406 1 895 . 1 1 91 91 ARG H H 1 7.536 0.01 . 1 . . . . . . . . 5406 1 896 . 1 1 91 91 ARG HA H 1 3.861 0.01 . 1 . . . . . . . . 5406 1 897 . 1 1 91 91 ARG HB2 H 1 1.938 0.01 . 2 . . . . . . . . 5406 1 898 . 1 1 91 91 ARG HB3 H 1 2.206 0.01 . 2 . . . . . . . . 5406 1 899 . 1 1 91 91 ARG HG2 H 1 1.337 0.01 . 2 . . . . . . . . 5406 1 900 . 1 1 91 91 ARG HG3 H 1 1.818 0.01 . 2 . . . . . . . . 5406 1 901 . 1 1 91 91 ARG HD2 H 1 3.306 0.01 . 2 . . . . . . . . 5406 1 902 . 1 1 91 91 ARG HD3 H 1 3.38 0.01 . 2 . . . . . . . . 5406 1 903 . 1 1 91 91 ARG HE H 1 6.323 0.01 . 1 . . . . . . . . 5406 1 904 . 1 1 91 91 ARG CA C 13 61.802 0.1 . 1 . . . . . . . . 5406 1 905 . 1 1 91 91 ARG CB C 13 31.864 0.1 . 1 . . . . . . . . 5406 1 906 . 1 1 91 91 ARG N N 15 117.334 0.1 . 1 . . . . . . . . 5406 1 907 . 1 1 92 92 ALA H H 1 8.751 0.01 . 1 . . . . . . . . 5406 1 908 . 1 1 92 92 ALA HA H 1 4.074 0.01 . 1 . . . . . . . . 5406 1 909 . 1 1 92 92 ALA HB1 H 1 1.55 0.01 . 1 . . . . . . . . 5406 1 910 . 1 1 92 92 ALA HB2 H 1 1.55 0.01 . 1 . . . . . . . . 5406 1 911 . 1 1 92 92 ALA HB3 H 1 1.55 0.01 . 1 . . . . . . . . 5406 1 912 . 1 1 92 92 ALA CA C 13 56.02 0.1 . 1 . . . . . . . . 5406 1 913 . 1 1 92 92 ALA CB C 13 18.322 0.1 . 1 . . . . . . . . 5406 1 914 . 1 1 92 92 ALA N N 15 120.038 0.1 . 1 . . . . . . . . 5406 1 915 . 1 1 93 93 ASP H H 1 8.282 0.01 . 1 . . . . . . . . 5406 1 916 . 1 1 93 93 ASP HA H 1 4.314 0.01 . 1 . . . . . . . . 5406 1 917 . 1 1 93 93 ASP HB2 H 1 2.724 0.01 . 1 . . . . . . . . 5406 1 918 . 1 1 93 93 ASP HB3 H 1 2.724 0.01 . 1 . . . . . . . . 5406 1 919 . 1 1 93 93 ASP CA C 13 58.508 0.1 . 1 . . . . . . . . 5406 1 920 . 1 1 93 93 ASP CB C 13 40.282 0.1 . 1 . . . . . . . . 5406 1 921 . 1 1 93 93 ASP N N 15 121.981 0.1 . 1 . . . . . . . . 5406 1 922 . 1 1 94 94 LEU H H 1 8.275 0.01 . 1 . . . . . . . . 5406 1 923 . 1 1 94 94 LEU HA H 1 4.314 0.01 . 1 . . . . . . . . 5406 1 924 . 1 1 94 94 LEU HB2 H 1 1.864 0.01 . 2 . . . . . . . . 5406 1 925 . 1 1 94 94 LEU HB3 H 1 2.391 0.01 . 2 . . . . . . . . 5406 1 926 . 1 1 94 94 LEU HG H 1 1.541 0.01 . 1 . . . . . . . . 5406 1 927 . 1 1 94 94 LEU HD11 H 1 1.178 0.01 . 1 . . . . . . . . 5406 1 928 . 1 1 94 94 LEU HD12 H 1 1.178 0.01 . 1 . . . . . . . . 5406 1 929 . 1 1 94 94 LEU HD13 H 1 1.178 0.01 . 1 . . . . . . . . 5406 1 930 . 1 1 94 94 LEU HD21 H 1 1.178 0.01 . 1 . . . . . . . . 5406 1 931 . 1 1 94 94 LEU HD22 H 1 1.178 0.01 . 1 . . . . . . . . 5406 1 932 . 1 1 94 94 LEU HD23 H 1 1.178 0.01 . 1 . . . . . . . . 5406 1 933 . 1 1 94 94 LEU CA C 13 58.655 0.1 . 1 . . . . . . . . 5406 1 934 . 1 1 94 94 LEU CB C 13 42.185 0.1 . 1 . . . . . . . . 5406 1 935 . 1 1 94 94 LEU N N 15 121.11 0.1 . 1 . . . . . . . . 5406 1 936 . 1 1 95 95 ILE H H 1 9.065 0.01 . 1 . . . . . . . . 5406 1 937 . 1 1 95 95 ILE HA H 1 3.713 0.01 . 1 . . . . . . . . 5406 1 938 . 1 1 95 95 ILE HB H 1 2.058 0.01 . 1 . . . . . . . . 5406 1 939 . 1 1 95 95 ILE HG12 H 1 1.873 0.01 . 1 . . . . . . . . 5406 1 940 . 1 1 95 95 ILE HG13 H 1 1.873 0.01 . 1 . . . . . . . . 5406 1 941 . 1 1 95 95 ILE HG21 H 1 1.245 0.01 . 1 . . . . . . . . 5406 1 942 . 1 1 95 95 ILE HG22 H 1 1.245 0.01 . 1 . . . . . . . . 5406 1 943 . 1 1 95 95 ILE HG23 H 1 1.245 0.01 . 1 . . . . . . . . 5406 1 944 . 1 1 95 95 ILE HD11 H 1 1.014 0.01 . 1 . . . . . . . . 5406 1 945 . 1 1 95 95 ILE HD12 H 1 1.014 0.01 . 1 . . . . . . . . 5406 1 946 . 1 1 95 95 ILE HD13 H 1 1.014 0.01 . 1 . . . . . . . . 5406 1 947 . 1 1 95 95 ILE CA C 13 66.926 0.1 . 1 . . . . . . . . 5406 1 948 . 1 1 95 95 ILE CB C 13 38.379 0.1 . 1 . . . . . . . . 5406 1 949 . 1 1 95 95 ILE N N 15 120.854 0.1 . 1 . . . . . . . . 5406 1 950 . 1 1 96 96 ALA H H 1 8.085 0.01 . 1 . . . . . . . . 5406 1 951 . 1 1 96 96 ALA HA H 1 4.129 0.01 . 1 . . . . . . . . 5406 1 952 . 1 1 96 96 ALA HB1 H 1 1.43 0.01 . 1 . . . . . . . . 5406 1 953 . 1 1 96 96 ALA HB2 H 1 1.43 0.01 . 1 . . . . . . . . 5406 1 954 . 1 1 96 96 ALA HB3 H 1 1.43 0.01 . 1 . . . . . . . . 5406 1 955 . 1 1 96 96 ALA CA C 13 55.507 0.1 . 1 . . . . . . . . 5406 1 956 . 1 1 96 96 ALA CB C 13 17.664 0.1 . 1 . . . . . . . . 5406 1 957 . 1 1 96 96 ALA N N 15 122.898 0.1 . 1 . . . . . . . . 5406 1 958 . 1 1 97 97 TYR H H 1 8.173 0.01 . 1 . . . . . . . . 5406 1 959 . 1 1 97 97 TYR HA H 1 4.268 0.01 . 1 . . . . . . . . 5406 1 960 . 1 1 97 97 TYR HB2 H 1 3.14 0.01 . 2 . . . . . . . . 5406 1 961 . 1 1 97 97 TYR HB3 H 1 3.685 0.01 . 2 . . . . . . . . 5406 1 962 . 1 1 97 97 TYR HD1 H 1 7.152 0.01 . 3 . . . . . . . . 5406 1 963 . 1 1 97 97 TYR HD2 H 1 6.597 0.01 . 3 . . . . . . . . 5406 1 964 . 1 1 97 97 TYR HE1 H 1 6.727 0.01 . 3 . . . . . . . . 5406 1 965 . 1 1 97 97 TYR HE2 H 1 5.571 0.01 . 3 . . . . . . . . 5406 1 966 . 1 1 97 97 TYR CA C 13 62.022 0.1 . 1 . . . . . . . . 5406 1 967 . 1 1 97 97 TYR CB C 13 37.574 0.1 . 1 . . . . . . . . 5406 1 968 . 1 1 97 97 TYR N N 15 118.064 0.1 . 1 . . . . . . . . 5406 1 969 . 1 1 98 98 LEU H H 1 9.102 0.01 . 1 . . . . . . . . 5406 1 970 . 1 1 98 98 LEU HA H 1 3.436 0.01 . 1 . . . . . . . . 5406 1 971 . 1 1 98 98 LEU HB2 H 1 2.336 0.01 . 1 . . . . . . . . 5406 1 972 . 1 1 98 98 LEU HB3 H 1 2.336 0.01 . 1 . . . . . . . . 5406 1 973 . 1 1 98 98 LEU HG H 1 2.206 0.01 . 1 . . . . . . . . 5406 1 974 . 1 1 98 98 LEU HD11 H 1 0.681 0.01 . 2 . . . . . . . . 5406 1 975 . 1 1 98 98 LEU HD12 H 1 0.681 0.01 . 2 . . . . . . . . 5406 1 976 . 1 1 98 98 LEU HD13 H 1 0.681 0.01 . 2 . . . . . . . . 5406 1 977 . 1 1 98 98 LEU HD21 H 1 1.115 0.01 . 2 . . . . . . . . 5406 1 978 . 1 1 98 98 LEU HD22 H 1 1.115 0.01 . 2 . . . . . . . . 5406 1 979 . 1 1 98 98 LEU HD23 H 1 1.115 0.01 . 2 . . . . . . . . 5406 1 980 . 1 1 98 98 LEU CA C 13 58.215 0.1 . 1 . . . . . . . . 5406 1 981 . 1 1 98 98 LEU CB C 13 42.478 0.1 . 1 . . . . . . . . 5406 1 982 . 1 1 98 98 LEU N N 15 119.168 0.1 . 1 . . . . . . . . 5406 1 983 . 1 1 99 99 LYS H H 1 8.999 0.01 . 1 . . . . . . . . 5406 1 984 . 1 1 99 99 LYS HA H 1 2.548 0.01 . 1 . . . . . . . . 5406 1 985 . 1 1 99 99 LYS HB2 H 1 1.319 0.01 . 2 . . . . . . . . 5406 1 986 . 1 1 99 99 LYS HB3 H 1 1.587 0.01 . 2 . . . . . . . . 5406 1 987 . 1 1 99 99 LYS HG2 H 1 0.357 0.01 . 2 . . . . . . . . 5406 1 988 . 1 1 99 99 LYS HG3 H 1 0.829 0.01 . 2 . . . . . . . . 5406 1 989 . 1 1 99 99 LYS HE2 H 1 2.759 0.01 . 1 . . . . . . . . 5406 1 990 . 1 1 99 99 LYS HE3 H 1 2.759 0.01 . 1 . . . . . . . . 5406 1 991 . 1 1 99 99 LYS CA C 13 59.753 0.1 . 1 . . . . . . . . 5406 1 992 . 1 1 99 99 LYS CB C 13 32.376 0.1 . 1 . . . . . . . . 5406 1 993 . 1 1 99 99 LYS N N 15 123.69 0.1 . 1 . . . . . . . . 5406 1 994 . 1 1 100 100 LYS H H 1 6.819 0.01 . 1 . . . . . . . . 5406 1 995 . 1 1 100 100 LYS HA H 1 4.074 0.01 . 1 . . . . . . . . 5406 1 996 . 1 1 100 100 LYS HB2 H 1 1.762 0.01 . 1 . . . . . . . . 5406 1 997 . 1 1 100 100 LYS HB3 H 1 1.762 0.01 . 1 . . . . . . . . 5406 1 998 . 1 1 100 100 LYS HG2 H 1 1.245 0.01 . 2 . . . . . . . . 5406 1 999 . 1 1 100 100 LYS HG3 H 1 1.411 0.01 . 2 . . . . . . . . 5406 1 1000 . 1 1 100 100 LYS HD2 H 1 1.623 0.01 . 2 . . . . . . . . 5406 1 1001 . 1 1 100 100 LYS HD3 H 1 1.704 0.01 . 2 . . . . . . . . 5406 1 1002 . 1 1 100 100 LYS HE2 H 1 3.02 0.01 . 1 . . . . . . . . 5406 1 1003 . 1 1 100 100 LYS HE3 H 1 3.02 0.01 . 1 . . . . . . . . 5406 1 1004 . 1 1 100 100 LYS CA C 13 58.289 0.1 . 1 . . . . . . . . 5406 1 1005 . 1 1 100 100 LYS CB C 13 33.694 0.1 . 1 . . . . . . . . 5406 1 1006 . 1 1 100 100 LYS N N 15 116.743 0.1 . 1 . . . . . . . . 5406 1 1007 . 1 1 101 101 ALA H H 1 8.633 0.01 . 1 . . . . . . . . 5406 1 1008 . 1 1 101 101 ALA HA H 1 3.898 0.01 . 1 . . . . . . . . 5406 1 1009 . 1 1 101 101 ALA HB1 H 1 0.57 0.01 . 1 . . . . . . . . 5406 1 1010 . 1 1 101 101 ALA HB2 H 1 0.57 0.01 . 1 . . . . . . . . 5406 1 1011 . 1 1 101 101 ALA HB3 H 1 0.57 0.01 . 1 . . . . . . . . 5406 1 1012 . 1 1 101 101 ALA CA C 13 54.995 0.1 . 1 . . . . . . . . 5406 1 1013 . 1 1 101 101 ALA CB C 13 18.981 0.1 . 1 . . . . . . . . 5406 1 1014 . 1 1 101 101 ALA N N 15 119.525 0.1 . 1 . . . . . . . . 5406 1 1015 . 1 1 102 102 THR H H 1 7.895 0.01 . 1 . . . . . . . . 5406 1 1016 . 1 1 102 102 THR HA H 1 4.236 0.01 . 1 . . . . . . . . 5406 1 1017 . 1 1 102 102 THR HB H 1 4.712 0.01 . 1 . . . . . . . . 5406 1 1018 . 1 1 102 102 THR HG21 H 1 1.014 0.01 . 1 . . . . . . . . 5406 1 1019 . 1 1 102 102 THR HG22 H 1 1.014 0.01 . 1 . . . . . . . . 5406 1 1020 . 1 1 102 102 THR HG23 H 1 1.014 0.01 . 1 . . . . . . . . 5406 1 1021 . 1 1 102 102 THR CA C 13 62.461 0.1 . 1 . . . . . . . . 5406 1 1022 . 1 1 102 102 THR CB C 13 69.927 0.1 . 1 . . . . . . . . 5406 1 1023 . 1 1 102 102 THR N N 15 101.917 0.1 . 1 . . . . . . . . 5406 1 1024 . 1 1 103 103 ASN H H 1 7.068 0.01 . 1 . . . . . . . . 5406 1 1025 . 1 1 103 103 ASN HA H 1 4.869 0.01 . 1 . . . . . . . . 5406 1 1026 . 1 1 103 103 ASN HB2 H 1 2.53 0.01 . 2 . . . . . . . . 5406 1 1027 . 1 1 103 103 ASN HB3 H 1 2.816 0.01 . 2 . . . . . . . . 5406 1 1028 . 1 1 103 103 ASN HD21 H 1 6.468 0.01 . 2 . . . . . . . . 5406 1 1029 . 1 1 103 103 ASN HD22 H 1 7.901 0.01 . 2 . . . . . . . . 5406 1 1030 . 1 1 103 103 ASN CA C 13 53.018 0.1 . 1 . . . . . . . . 5406 1 1031 . 1 1 103 103 ASN CB C 13 41.965 0.1 . 1 . . . . . . . . 5406 1 1032 . 1 1 103 103 ASN N N 15 118.328 0.1 . 1 . . . . . . . . 5406 1 1033 . 1 1 103 103 ASN ND2 N 15 114.008 0.1 . 1 . . . . . . . . 5406 1 1034 . 1 1 104 104 GLU H H 1 7.295 0.01 . 1 . . . . . . . . 5406 1 1035 . 1 1 104 104 GLU HA H 1 4.231 0.01 . 1 . . . . . . . . 5406 1 1036 . 1 1 104 104 GLU HB2 H 1 1.966 0.01 . 1 . . . . . . . . 5406 1 1037 . 1 1 104 104 GLU HB3 H 1 1.966 0.01 . 1 . . . . . . . . 5406 1 1038 . 1 1 104 104 GLU HG2 H 1 2.28 0.01 . 1 . . . . . . . . 5406 1 1039 . 1 1 104 104 GLU HG3 H 1 2.28 0.01 . 1 . . . . . . . . 5406 1 1040 . 1 1 104 104 GLU CA C 13 58.289 0.1 . 1 . . . . . . . . 5406 1 1041 . 1 1 104 104 GLU CB C 13 31.498 0.1 . 1 . . . . . . . . 5406 1 1042 . 1 1 104 104 GLU N N 15 124.7 0.1 . 1 . . . . . . . . 5406 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 5406 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond._set_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 . 5406 2 . . 2 $sample_2 . 5406 2 . . 3 $sample_3 . 5406 2 . . 4 $sample_4 . 5406 2 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 . 2 2 1 1 HEC HHA H 1 9.63 0.01 . 1 . . . . . . . . 5406 2 2 . 2 2 1 1 HEC HAA1 H 1 4.185 0.01 . 2 . . . . . . . . 5406 2 3 . 2 2 1 1 HEC HAA2 H 1 3.695 0.01 . 2 . . . . . . . . 5406 2 4 . 2 2 1 1 HEC HBA1 H 1 3.242 0.01 . 2 . . . . . . . . 5406 2 5 . 2 2 1 1 HEC HBA2 H 1 2.696 0.01 . 2 . . . . . . . . 5406 2 6 . 2 2 1 1 HEC HMA H 1 2.178 0.01 . 1 . . . . . . . . 5406 2 7 . 2 2 1 1 HEC CHA C 13 98.044 0.1 . 1 . . . . . . . . 5406 2 8 . 2 2 1 1 HEC CAA C 13 24.628 0.1 . 1 . . . . . . . . 5406 2 9 . 2 2 1 1 HEC CBA C 13 44.845 0.1 . 1 . . . . . . . . 5406 2 10 . 2 2 1 1 HEC CMA C 13 13.043 0.1 . 1 . . . . . . . . 5406 2 11 . 2 2 1 1 HEC HHB H 1 9.047 0.01 . 1 . . . . . . . . 5406 2 12 . 2 2 1 1 HEC HAB H 1 5.248 0.01 . 1 . . . . . . . . 5406 2 13 . 2 2 1 1 HEC HBB H 1 1.513 0.01 . 1 . . . . . . . . 5406 2 14 . 2 2 1 1 HEC HMB H 1 3.51 0.01 . 1 . . . . . . . . 5406 2 15 . 2 2 1 1 HEC CHB C 13 98.033 0.1 . 1 . . . . . . . . 5406 2 16 . 2 2 1 1 HEC CAB C 13 35.982 0.1 . 1 . . . . . . . . 5406 2 17 . 2 2 1 1 HEC CBB C 13 26.263 0.1 . 1 . . . . . . . . 5406 2 18 . 2 2 1 1 HEC CMB C 13 15.285 0.1 . 1 . . . . . . . . 5406 2 19 . 2 2 1 1 HEC HHC H 1 9.334 0.01 . 1 . . . . . . . . 5406 2 20 . 2 2 1 1 HEC HAC H 1 6.394 0.01 . 1 . . . . . . . . 5406 2 21 . 2 2 1 1 HEC HBC H 1 2.594 0.01 . 1 . . . . . . . . 5406 2 22 . 2 2 1 1 HEC HMC H 1 3.861 0.01 . 1 . . . . . . . . 5406 2 23 . 2 2 1 1 HEC CHC C 13 99.366 0.1 . 1 . . . . . . . . 5406 2 24 . 2 2 1 1 HEC CAC C 13 39.69 0.1 . 1 . . . . . . . . 5406 2 25 . 2 2 1 1 HEC CBC C 13 22.395 0.1 . 1 . . . . . . . . 5406 2 26 . 2 2 1 1 HEC CMC C 13 15.108 0.1 . 1 . . . . . . . . 5406 2 27 . 2 2 1 1 HEC HHD H 1 9.639 0.01 . 1 . . . . . . . . 5406 2 28 . 2 2 1 1 HEC HAD1 H 1 4.444 0.01 . 2 . . . . . . . . 5406 2 29 . 2 2 1 1 HEC HAD2 H 1 4.213 0.01 . 2 . . . . . . . . 5406 2 30 . 2 2 1 1 HEC HBD1 H 1 4.239 0.01 . 2 . . . . . . . . 5406 2 31 . 2 2 1 1 HEC HBD2 H 1 3.947 0.01 . 2 . . . . . . . . 5406 2 32 . 2 2 1 1 HEC HMD H 1 3.51 0.01 . 1 . . . . . . . . 5406 2 33 . 2 2 1 1 HEC CHD C 13 99.285 0.1 . 1 . . . . . . . . 5406 2 34 . 2 2 1 1 HEC CAD C 13 24.576 0.1 . 1 . . . . . . . . 5406 2 35 . 2 2 1 1 HEC CBD C 13 44.055 0.1 . 1 . . . . . . . . 5406 2 36 . 2 2 1 1 HEC CMD C 13 15.055 0.1 . 1 . . . . . . . . 5406 2 stop_ save_