data_25418 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25418 _Entry.Title ; Human Cytochrome c WT ferric form (oxidized) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-01-07 _Entry.Accession_date 2015-01-07 _Entry.Last_release_date 2015-10-07 _Entry.Original_release_date 2015-10-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Backbone 1H, 13C, and 15N Chemical Shift Assignments for ferric Human Cytochrome c' _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 'Andreas Ioannis' Karsisiotis . . . 25418 2 Jonathan Worrall . A.R. . 25418 3 Oliver Deacon . M. . 25418 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25418 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 193 25418 '15N chemical shifts' 99 25418 '1H chemical shifts' 101 25418 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 . . 2015-10-07 . original BMRB . 25418 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25420 'Human Cytochrome c G41S mutant (ferrous)' 25418 BMRB 25422 'Human Cytochrome c G41S mutant (ferric)' 25418 BMRB 5406 'Backbone 1H, 13C, and 15N Chemical Shift Assignments for ferrous Human Cytochrome c' 25418 PDB 3ZCF 'Structure for ferric human Cyt c' 25418 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25418 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26123826 _Citation.Full_citation . _Citation.Title ; Backbone resonance assignments of ferric human cytochrome c and the pro-apoptotic G41S mutant in the ferric and ferrous states ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 2 _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 415 _Citation.Page_last 419 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Andreas Ioannis' Karsisiotis . . . 25418 1 2 Oliver Deacon . M. . 25418 1 3 Badri Rajagopal . S. . 25418 1 4 Colin Macdonald . . . 25418 1 5 Tharin Blumenschein . M.A. . 25418 1 6 Geoffrey Moore . R. . 25418 1 7 Jonathan Worrall . A.R. . 25418 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25418 _Assembly.ID 1 _Assembly.Name 'human Cyt c' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'human Cyt c' 1 $hCyt_c_WT A . yes native yes no . . . 25418 1 2 'human Cyt c' 2 $entity_HEC A . no native no no . . . 25418 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 thioether single . 1 hCyt_c_WT 1 CYS 14 14 SG . 2 'HEME C' 2 HEC 1 1 CBB . 'human Cyt c' 14 CYS SG . 'human Cyt c' na HEC CBB 25418 1 2 thioether single . 1 hCyt_c_WT 1 CYS 14 14 SG . 2 'HEME C' 2 HEC 1 1 CBC . 'human Cyt c' 17 CYS SG . 'human Cyt c' na HEC CBC 25418 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 3ZCF . . X-ray . 'Structure for bmrb entry' . 25418 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hCyt_c_WT _Entity.Sf_category entity _Entity.Sf_framecode hCyt_c_WT _Entity.Entry_ID 25418 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hCyt_c_WT _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-11-25 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 1 no BMRB 25420 . hCyt_c_G41S . . . . . 100.00 104 99.04 99.04 8.02e-68 . . . . 25418 1 2 no BMRB 25422 . hCyt_c_G41S . . . . . 100.00 104 99.04 99.04 8.02e-68 . . . . 25418 1 3 no PDB 1J3S . "Solution Structure Of Reduced Recombinant Human Cytochrome C" . . . . . 100.00 104 100.00 100.00 2.29e-68 . . . . 25418 1 4 no PDB 3NWV . "Human Cytochrome C G41s" . . . . . 100.00 104 99.04 99.04 8.02e-68 . . . . 25418 1 5 no PDB 3ZCF . "Structure Of Recombinant Human Cytochrome C" . . . . . 100.00 104 100.00 100.00 2.29e-68 . . . . 25418 1 6 no PDB 3ZOO . "Structure Of The Y46f Mutant Of Human Cytochrome C" . . . . . 100.00 104 99.04 100.00 6.31e-68 . . . . 25418 1 7 no DBJ BAG34778 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 1.90e-68 . . . . 25418 1 8 no DBJ BAH24118 . "cytochrome c, somatic [synthetic construct]" . . . . . 100.00 105 100.00 100.00 1.90e-68 . . . . 25418 1 9 no EMBL CAD28485 . "hypothetical protein [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 1.90e-68 . . . . 25418 1 10 no EMBL CAG46972 . "CYCS [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 1.90e-68 . . . . 25418 1 11 no EMBL CAH89483 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 105 100.00 100.00 1.90e-68 . . . . 25418 1 12 no EMBL CAL38091 . "hypothetical protein [synthetic construct]" . . . . . 100.00 105 100.00 100.00 1.90e-68 . . . . 25418 1 13 no EMBL CAL38301 . "hypothetical protein, partial [synthetic construct]" . . . . . 100.00 105 100.00 100.00 1.90e-68 . . . . 25418 1 14 no GB AAA35732 . "cytochrome c [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 1.90e-68 . . . . 25418 1 15 no GB AAH05299 . "Cytochrome c, somatic [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 1.90e-68 . . . . 25418 1 16 no GB AAH08475 . "Cytochrome c, somatic [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 1.90e-68 . . . . 25418 1 17 no GB AAH08477 . "Cytochrome c, somatic [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 1.90e-68 . . . . 25418 1 18 no GB AAH09578 . "Cytochrome c, somatic [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 1.90e-68 . . . . 25418 1 19 no PRF 630485A . "cytochrome c" . . . . . 100.00 104 100.00 100.00 2.29e-68 . . . . 25418 1 20 no REF NP_001065289 . "cytochrome c [Pan troglodytes]" . . . . . 100.00 105 100.00 100.00 1.90e-68 . . . . 25418 1 21 no REF NP_001124639 . "cytochrome c [Pongo abelii]" . . . . . 100.00 105 100.00 100.00 1.90e-68 . . . . 25418 1 22 no REF NP_061820 . "cytochrome c [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 1.90e-68 . . . . 25418 1 23 no REF XP_001110791 . "PREDICTED: cytochrome c-like [Macaca mulatta]" . . . . . 100.00 114 97.12 97.12 4.36e-66 . . . . 25418 1 24 no REF XP_001140708 . "PREDICTED: cytochrome c [Pan troglodytes]" . . . . . 100.00 105 100.00 100.00 1.90e-68 . . . . 25418 1 25 no SP P00002 . "RecName: Full=Cytochrome c" . . . . . 100.00 105 99.04 99.04 9.74e-68 . . . . 25418 1 26 no SP P99998 . "RecName: Full=Cytochrome c" . . . . . 100.00 105 100.00 100.00 1.90e-68 . . . . 25418 1 27 no SP P99999 . "RecName: Full=Cytochrome c" . . . . . 100.00 105 100.00 100.00 1.90e-68 . . . . 25418 1 28 no SP Q52V08 . "RecName: Full=Cytochrome c" . . . . . 100.00 105 99.04 99.04 9.74e-68 . . . . 25418 1 29 no SP Q5RFH4 . "RecName: Full=Cytochrome c" . . . . . 100.00 105 100.00 100.00 1.90e-68 . . . . 25418 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 . 25418 1 2 2 ASP . 25418 1 3 3 VAL . 25418 1 4 4 GLU . 25418 1 5 5 LYS . 25418 1 6 6 GLY . 25418 1 7 7 LYS . 25418 1 8 8 LYS . 25418 1 9 9 ILE . 25418 1 10 10 PHE . 25418 1 11 11 ILE . 25418 1 12 12 MET . 25418 1 13 13 LYS . 25418 1 14 14 CYS . 25418 1 15 15 SER . 25418 1 16 16 GLN . 25418 1 17 17 CYS . 25418 1 18 18 HIS . 25418 1 19 19 THR . 25418 1 20 20 VAL . 25418 1 21 21 GLU . 25418 1 22 22 LYS . 25418 1 23 23 GLY . 25418 1 24 24 GLY . 25418 1 25 25 LYS . 25418 1 26 26 HIS . 25418 1 27 27 LYS . 25418 1 28 28 THR . 25418 1 29 29 GLY . 25418 1 30 30 PRO . 25418 1 31 31 ASN . 25418 1 32 32 LEU . 25418 1 33 33 HIS . 25418 1 34 34 GLY . 25418 1 35 35 LEU . 25418 1 36 36 PHE . 25418 1 37 37 GLY . 25418 1 38 38 ARG . 25418 1 39 39 LYS . 25418 1 40 40 THR . 25418 1 41 41 GLY . 25418 1 42 42 GLN . 25418 1 43 43 ALA . 25418 1 44 44 PRO . 25418 1 45 45 GLY . 25418 1 46 46 TYR . 25418 1 47 47 SER . 25418 1 48 48 TYR . 25418 1 49 49 THR . 25418 1 50 50 ALA . 25418 1 51 51 ALA . 25418 1 52 52 ASN . 25418 1 53 53 LYS . 25418 1 54 54 ASN . 25418 1 55 55 LYS . 25418 1 56 56 GLY . 25418 1 57 57 ILE . 25418 1 58 58 ILE . 25418 1 59 59 TRP . 25418 1 60 60 GLY . 25418 1 61 61 GLU . 25418 1 62 62 ASP . 25418 1 63 63 THR . 25418 1 64 64 LEU . 25418 1 65 65 MET . 25418 1 66 66 GLU . 25418 1 67 67 TYR . 25418 1 68 68 LEU . 25418 1 69 69 GLU . 25418 1 70 70 ASN . 25418 1 71 71 PRO . 25418 1 72 72 LYS . 25418 1 73 73 LYS . 25418 1 74 74 TYR . 25418 1 75 75 ILE . 25418 1 76 76 PRO . 25418 1 77 77 GLY . 25418 1 78 78 THR . 25418 1 79 79 LYS . 25418 1 80 80 MET . 25418 1 81 81 ILE . 25418 1 82 82 PHE . 25418 1 83 83 VAL . 25418 1 84 84 GLY . 25418 1 85 85 ILE . 25418 1 86 86 LYS . 25418 1 87 87 LYS . 25418 1 88 88 LYS . 25418 1 89 89 GLU . 25418 1 90 90 GLU . 25418 1 91 91 ARG . 25418 1 92 92 ALA . 25418 1 93 93 ASP . 25418 1 94 94 LEU . 25418 1 95 95 ILE . 25418 1 96 96 ALA . 25418 1 97 97 TYR . 25418 1 98 98 LEU . 25418 1 99 99 LYS . 25418 1 100 100 LYS . 25418 1 101 101 ALA . 25418 1 102 102 THR . 25418 1 103 103 ASN . 25418 1 104 104 GLU . 25418 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 25418 1 . ASP 2 2 25418 1 . VAL 3 3 25418 1 . GLU 4 4 25418 1 . LYS 5 5 25418 1 . GLY 6 6 25418 1 . LYS 7 7 25418 1 . LYS 8 8 25418 1 . ILE 9 9 25418 1 . PHE 10 10 25418 1 . ILE 11 11 25418 1 . MET 12 12 25418 1 . LYS 13 13 25418 1 . CYS 14 14 25418 1 . SER 15 15 25418 1 . GLN 16 16 25418 1 . CYS 17 17 25418 1 . HIS 18 18 25418 1 . THR 19 19 25418 1 . VAL 20 20 25418 1 . GLU 21 21 25418 1 . LYS 22 22 25418 1 . GLY 23 23 25418 1 . GLY 24 24 25418 1 . LYS 25 25 25418 1 . HIS 26 26 25418 1 . LYS 27 27 25418 1 . THR 28 28 25418 1 . GLY 29 29 25418 1 . PRO 30 30 25418 1 . ASN 31 31 25418 1 . LEU 32 32 25418 1 . HIS 33 33 25418 1 . GLY 34 34 25418 1 . LEU 35 35 25418 1 . PHE 36 36 25418 1 . GLY 37 37 25418 1 . ARG 38 38 25418 1 . LYS 39 39 25418 1 . THR 40 40 25418 1 . GLY 41 41 25418 1 . GLN 42 42 25418 1 . ALA 43 43 25418 1 . PRO 44 44 25418 1 . GLY 45 45 25418 1 . TYR 46 46 25418 1 . SER 47 47 25418 1 . TYR 48 48 25418 1 . THR 49 49 25418 1 . ALA 50 50 25418 1 . ALA 51 51 25418 1 . ASN 52 52 25418 1 . LYS 53 53 25418 1 . ASN 54 54 25418 1 . LYS 55 55 25418 1 . GLY 56 56 25418 1 . ILE 57 57 25418 1 . ILE 58 58 25418 1 . TRP 59 59 25418 1 . GLY 60 60 25418 1 . GLU 61 61 25418 1 . ASP 62 62 25418 1 . THR 63 63 25418 1 . LEU 64 64 25418 1 . MET 65 65 25418 1 . GLU 66 66 25418 1 . TYR 67 67 25418 1 . LEU 68 68 25418 1 . GLU 69 69 25418 1 . ASN 70 70 25418 1 . PRO 71 71 25418 1 . LYS 72 72 25418 1 . LYS 73 73 25418 1 . TYR 74 74 25418 1 . ILE 75 75 25418 1 . PRO 76 76 25418 1 . GLY 77 77 25418 1 . THR 78 78 25418 1 . LYS 79 79 25418 1 . MET 80 80 25418 1 . ILE 81 81 25418 1 . PHE 82 82 25418 1 . VAL 83 83 25418 1 . GLY 84 84 25418 1 . ILE 85 85 25418 1 . LYS 86 86 25418 1 . LYS 87 87 25418 1 . LYS 88 88 25418 1 . GLU 89 89 25418 1 . GLU 90 90 25418 1 . ARG 91 91 25418 1 . ALA 92 92 25418 1 . ASP 93 93 25418 1 . LEU 94 94 25418 1 . ILE 95 95 25418 1 . ALA 96 96 25418 1 . TYR 97 97 25418 1 . LEU 98 98 25418 1 . LYS 99 99 25418 1 . LYS 100 100 25418 1 . ALA 101 101 25418 1 . THR 102 102 25418 1 . ASN 103 103 25418 1 . GLU 104 104 25418 1 stop_ save_ save_entity_HEC _Entity.Sf_category entity _Entity.Sf_framecode entity_HEC _Entity.Entry_ID 25418 _Entity.ID 2 _Entity.BMRB_code HEC _Entity.Name 'HEME C' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 618.503 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'HEME C' BMRB 25418 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'HEME C' BMRB 25418 2 HEC 'Three letter code' 25418 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HEC $chem_comp_HEC 25418 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 25418 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $hCyt_c_WT . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25418 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 25418 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $hCyt_c_WT . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli 'BL21(DE3) RIL' . . . . . pUC19Amp . . . 25418 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 25418 _Chem_comp.ID HEC _Chem_comp.Provenance PDB _Chem_comp.Name 'HEME C' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEC _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEC _Chem_comp.Number_atoms_all 77 _Chem_comp.Number_atoms_nh 43 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'not provided' _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1DY7 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 25418 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 25418 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 25418 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 25418 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 25418 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 25418 HEC O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C SMILES ACDLabs 10.04 25418 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 25418 HEC stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID FE FE FE FE . FE . . N 0 . . . 0 no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 25418 HEC CHA CHA CHA CHA . C . . N 0 . . . 1 no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 25418 HEC CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 25418 HEC CHC CHC CHC CHC . C . . N 0 . . . 1 no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 25418 HEC CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 25418 HEC NA NA NA 'N A' . N . . N 0 . . . 1 yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 25418 HEC C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 25418 HEC C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 25418 HEC C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 25418 HEC C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 25418 HEC CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 25418 HEC CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 25418 HEC CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 25418 HEC CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 25418 HEC O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 25418 HEC O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 25418 HEC NB NB NB 'N B' . N . . N 0 . . . 1 yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 25418 HEC C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 25418 HEC C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 25418 HEC C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 25418 HEC C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 25418 HEC CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 25418 HEC CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 25418 HEC CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 25418 HEC NC NC NC 'N C' . N . . N 0 . . . 1 yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 25418 HEC C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 25418 HEC C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 25418 HEC C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 25418 HEC C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 25418 HEC CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 25418 HEC CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 25418 HEC CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 25418 HEC ND ND ND 'N D' . N . . N 0 . . . 1 yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 25418 HEC C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 25418 HEC C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 25418 HEC C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 25418 HEC C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 25418 HEC CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 25418 HEC CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 25418 HEC CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 25418 HEC CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 25418 HEC O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 25418 HEC O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 25418 HEC HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 25418 HEC HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 25418 HEC HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 25418 HEC HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 25418 HEC HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 25418 HEC HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 25418 HEC HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 25418 HEC HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 25418 HEC HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 25418 HEC HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 25418 HEC HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 25418 HEC H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 25418 HEC HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 25418 HEC HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 25418 HEC HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 25418 HEC HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 25418 HEC HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 25418 HEC HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 25418 HEC HBB3 HBB3 HBB3 3HBB . H . . N 0 . . . 0 no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 25418 HEC HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 25418 HEC HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 25418 HEC HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 25418 HEC HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 25418 HEC HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 25418 HEC HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 25418 HEC HBC3 HBC3 HBC3 3HBC . H . . N 0 . . . 0 no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 25418 HEC HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 25418 HEC HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 25418 HEC HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 25418 HEC HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 25418 HEC HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 25418 HEC HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 25418 HEC HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 25418 HEC H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 25418 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 . 25418 HEC 2 . SING FE NB no N 2 . 25418 HEC 3 . SING FE NC no N 3 . 25418 HEC 4 . SING FE ND no N 4 . 25418 HEC 5 . DOUB CHA C1A no N 5 . 25418 HEC 6 . SING CHA C4D no N 6 . 25418 HEC 7 . SING CHA HHA no N 7 . 25418 HEC 8 . DOUB CHB C4A no N 8 . 25418 HEC 9 . SING CHB C1B no N 9 . 25418 HEC 10 . SING CHB HHB no N 10 . 25418 HEC 11 . DOUB CHC C4B no N 11 . 25418 HEC 12 . SING CHC C1C no N 12 . 25418 HEC 13 . SING CHC HHC no N 13 . 25418 HEC 14 . DOUB CHD C4C no N 14 . 25418 HEC 15 . SING CHD C1D no N 15 . 25418 HEC 16 . SING CHD HHD no N 16 . 25418 HEC 17 . SING NA C1A yes N 17 . 25418 HEC 18 . SING NA C4A yes N 18 . 25418 HEC 19 . SING C1A C2A yes N 19 . 25418 HEC 20 . DOUB C2A C3A yes N 20 . 25418 HEC 21 . SING C2A CAA no N 21 . 25418 HEC 22 . SING C3A C4A yes N 22 . 25418 HEC 23 . SING C3A CMA no N 23 . 25418 HEC 24 . SING CMA HMA1 no N 24 . 25418 HEC 25 . SING CMA HMA2 no N 25 . 25418 HEC 26 . SING CMA HMA3 no N 26 . 25418 HEC 27 . SING CAA CBA no N 27 . 25418 HEC 28 . SING CAA HAA1 no N 28 . 25418 HEC 29 . SING CAA HAA2 no N 29 . 25418 HEC 30 . SING CBA CGA no N 30 . 25418 HEC 31 . SING CBA HBA1 no N 31 . 25418 HEC 32 . SING CBA HBA2 no N 32 . 25418 HEC 33 . DOUB CGA O1A no N 33 . 25418 HEC 34 . SING CGA O2A no N 34 . 25418 HEC 35 . SING O2A H2A no N 35 . 25418 HEC 36 . SING NB C1B yes N 36 . 25418 HEC 37 . SING NB C4B yes N 37 . 25418 HEC 38 . DOUB C1B C2B yes N 38 . 25418 HEC 39 . SING C2B C3B yes N 39 . 25418 HEC 40 . SING C2B CMB no N 40 . 25418 HEC 41 . SING C3B C4B yes N 41 . 25418 HEC 42 . DOUB C3B CAB no E 42 . 25418 HEC 43 . SING CMB HMB1 no N 43 . 25418 HEC 44 . SING CMB HMB2 no N 44 . 25418 HEC 45 . SING CMB HMB3 no N 45 . 25418 HEC 46 . SING CAB CBB no N 46 . 25418 HEC 47 . SING CAB HAB no N 47 . 25418 HEC 48 . SING CBB HBB1 no N 48 . 25418 HEC 49 . SING CBB HBB2 no N 49 . 25418 HEC 50 . SING CBB HBB3 no N 50 . 25418 HEC 51 . SING NC C1C yes N 51 . 25418 HEC 52 . SING NC C4C yes N 52 . 25418 HEC 53 . DOUB C1C C2C yes N 53 . 25418 HEC 54 . SING C2C C3C yes N 54 . 25418 HEC 55 . SING C2C CMC no N 55 . 25418 HEC 56 . SING C3C C4C yes N 56 . 25418 HEC 57 . DOUB C3C CAC no E 57 . 25418 HEC 58 . SING CMC HMC1 no N 58 . 25418 HEC 59 . SING CMC HMC2 no N 59 . 25418 HEC 60 . SING CMC HMC3 no N 60 . 25418 HEC 61 . SING CAC CBC no N 61 . 25418 HEC 62 . SING CAC HAC no N 62 . 25418 HEC 63 . SING CBC HBC1 no N 63 . 25418 HEC 64 . SING CBC HBC2 no N 64 . 25418 HEC 65 . SING CBC HBC3 no N 65 . 25418 HEC 66 . SING ND C1D yes N 66 . 25418 HEC 67 . SING ND C4D yes N 67 . 25418 HEC 68 . DOUB C1D C2D yes N 68 . 25418 HEC 69 . SING C2D C3D yes N 69 . 25418 HEC 70 . SING C2D CMD no N 70 . 25418 HEC 71 . DOUB C3D C4D yes N 71 . 25418 HEC 72 . SING C3D CAD no N 72 . 25418 HEC 73 . SING CMD HMD1 no N 73 . 25418 HEC 74 . SING CMD HMD2 no N 74 . 25418 HEC 75 . SING CMD HMD3 no N 75 . 25418 HEC 76 . SING CAD CBD no N 76 . 25418 HEC 77 . SING CAD HAD1 no N 77 . 25418 HEC 78 . SING CAD HAD2 no N 78 . 25418 HEC 79 . SING CBD CGD no N 79 . 25418 HEC 80 . SING CBD HBD1 no N 80 . 25418 HEC 81 . SING CBD HBD2 no N 81 . 25418 HEC 82 . DOUB CGD O1D no N 82 . 25418 HEC 83 . SING CGD O2D no N 83 . 25418 HEC 84 . SING O2D H2D no N 84 . 25418 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_HCC_WT_293K _Sample.Sf_category sample _Sample.Sf_framecode HCC_WT_293K _Sample.Entry_ID 25418 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'sodium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 25418 1 2 'sodium chloride' 'natural abundance' . . . . . salt 50 . . mM . . . . 25418 1 3 'hCyt c WT' '[U-100% 15N]' . . 1 $hCyt_c_WT . protein 1 . . mM . . . . 25418 1 4 'HEME C' 'natural abundance' . . 2 $entity_HEC . . 1 . . mM . . . . 25418 1 5 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 25418 1 6 D2O U-2H . . . . . solvent 10 . . % . . . . 25418 1 stop_ save_ ####################### # Sample conditions # ####################### save_293K _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 293K _Sample_condition_list.Entry_ID 25418 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 70 . mM 25418 1 pH 6.8 . pH 25418 1 pressure 1 . atm 25418 1 temperature 293 . K 25418 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25418 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25418 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25418 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25418 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25418 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25418 2 'data analysis' 25418 2 processing 25418 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 25418 _Software.ID 3 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25418 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25418 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25418 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25418 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25418 4 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 25418 _Software.ID 5 _Software.Name Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25418 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25418 5 'data analysis' 25418 5 'peak picking' 25418 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25418 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'UltraShield Plus' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25418 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker 'UltraShield Plus' . 800 . . . 25418 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 25418 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $HCC_WT_293K isotropic . . 1 $293K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25418 1 2 '3D HNCACB' no . . . . . . . . . . 1 $HCC_WT_293K isotropic . . 1 $293K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25418 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $HCC_WT_293K isotropic . . 1 $293K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25418 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25418 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.692 na indirect 0.251449530 . . . . . . . . . 25418 1 H 1 water protons . . . . ppm 4.692 internal direct 1.000000000 . . . . . . . . . 25418 1 N 15 water protons . . . . ppm 4.692 na indirect 0.101329118 . . . . . . . . . 25418 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25418 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $293K _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $HCC_WT_293K isotropic 25418 1 2 '3D HNCACB' 1 $HCC_WT_293K isotropic 25418 1 3 '3D CBCA(CO)NH' 1 $HCC_WT_293K isotropic 25418 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 CA C 13 40.338 0.021 . 1 . . . . 1 G CA . 25418 1 2 . 1 1 2 2 ASP H H 1 9.333 0.005 . 1 . . . . 2 D H . 25418 1 3 . 1 1 2 2 ASP CA C 13 50.163 0.014 . 1 . . . . 2 D CA . 25418 1 4 . 1 1 2 2 ASP CB C 13 39.765 0.086 . 1 . . . . 2 D CB . 25418 1 5 . 1 1 2 2 ASP N N 15 124.577 0.056 . 1 . . . . 2 D N . 25418 1 6 . 1 1 3 3 VAL H H 1 8.444 0.003 . 1 . . . . 3 V H . 25418 1 7 . 1 1 3 3 VAL CA C 13 63.413 0.007 . 1 . . . . 3 V CA . 25418 1 8 . 1 1 3 3 VAL CB C 13 29.374 0.020 . 1 . . . . 3 V CB . 25418 1 9 . 1 1 3 3 VAL N N 15 123.689 0.061 . 1 . . . . 3 V N . 25418 1 10 . 1 1 4 4 GLU H H 1 7.969 0.003 . 1 . . . . 4 E H . 25418 1 11 . 1 1 4 4 GLU CA C 13 56.502 0.041 . 1 . . . . 4 E CA . 25418 1 12 . 1 1 4 4 GLU CB C 13 25.907 0.026 . 1 . . . . 4 E CB . 25418 1 13 . 1 1 4 4 GLU N N 15 120.426 0.073 . 1 . . . . 4 E N . 25418 1 14 . 1 1 5 5 LYS H H 1 7.951 0.003 . 1 . . . . 5 K H . 25418 1 15 . 1 1 5 5 LYS CA C 13 56.883 0.054 . 1 . . . . 5 K CA . 25418 1 16 . 1 1 5 5 LYS CB C 13 29.817 0.008 . 1 . . . . 5 K CB . 25418 1 17 . 1 1 5 5 LYS N N 15 121.084 0.038 . 1 . . . . 5 K N . 25418 1 18 . 1 1 6 6 GLY H H 1 8.525 0.003 . 1 . . . . 6 G H . 25418 1 19 . 1 1 6 6 GLY CA C 13 43.874 0.011 . 1 . . . . 6 G CA . 25418 1 20 . 1 1 6 6 GLY N N 15 107.056 0.008 . 1 . . . . 6 G N . 25418 1 21 . 1 1 7 7 LYS H H 1 7.892 0.003 . 1 . . . . 7 K H . 25418 1 22 . 1 1 7 7 LYS CA C 13 56.582 0.009 . 1 . . . . 7 K CA . 25418 1 23 . 1 1 7 7 LYS CB C 13 29.557 0.003 . 1 . . . . 7 K CB . 25418 1 24 . 1 1 7 7 LYS N N 15 124.105 0.047 . 1 . . . . 7 K N . 25418 1 25 . 1 1 8 8 LYS H H 1 6.807 0.004 . 1 . . . . 8 K H . 25418 1 26 . 1 1 8 8 LYS CA C 13 56.912 0.055 . 1 . . . . 8 K CA . 25418 1 27 . 1 1 8 8 LYS CB C 13 29.117 0.048 . 1 . . . . 8 K CB . 25418 1 28 . 1 1 8 8 LYS N N 15 117.065 0.050 . 1 . . . . 8 K N . 25418 1 29 . 1 1 9 9 ILE H H 1 7.435 0.004 . 1 . . . . 9 I H . 25418 1 30 . 1 1 9 9 ILE CA C 13 62.101 0.017 . 1 . . . . 9 I CA . 25418 1 31 . 1 1 9 9 ILE CB C 13 34.615 0.022 . 1 . . . . 9 I CB . 25418 1 32 . 1 1 9 9 ILE N N 15 119.050 0.051 . 1 . . . . 9 I N . 25418 1 33 . 1 1 10 10 PHE H H 1 8.329 0.003 . 1 . . . . 10 F H . 25418 1 34 . 1 1 10 10 PHE CA C 13 59.720 0.056 . 1 . . . . 10 F CA . 25418 1 35 . 1 1 10 10 PHE CB C 13 36.764 0.028 . 1 . . . . 10 F CB . 25418 1 36 . 1 1 10 10 PHE N N 15 120.501 0.026 . 1 . . . . 10 F N . 25418 1 37 . 1 1 11 11 ILE H H 1 8.891 0.002 . 1 . . . . 11 I H . 25418 1 38 . 1 1 11 11 ILE CA C 13 63.103 0.030 . 1 . . . . 11 I CA . 25418 1 39 . 1 1 11 11 ILE CB C 13 35.190 0.018 . 1 . . . . 11 I CB . 25418 1 40 . 1 1 11 11 ILE N N 15 121.783 0.061 . 1 . . . . 11 I N . 25418 1 41 . 1 1 12 12 MET H H 1 7.905 0.004 . 1 . . . . 12 M H . 25418 1 42 . 1 1 12 12 MET CA C 13 55.783 0.019 . 1 . . . . 12 M CA . 25418 1 43 . 1 1 12 12 MET CB C 13 30.834 0.000 . 1 . . . . 12 M CB . 25418 1 44 . 1 1 12 12 MET N N 15 117.312 0.041 . 1 . . . . 12 M N . 25418 1 45 . 1 1 13 13 LYS H H 1 8.458 0.004 . 1 . . . . 13 K H . 25418 1 46 . 1 1 13 13 LYS CA C 13 53.999 0.023 . 1 . . . . 13 K CA . 25418 1 47 . 1 1 13 13 LYS CB C 13 31.537 0.068 . 1 . . . . 13 K CB . 25418 1 48 . 1 1 13 13 LYS N N 15 112.476 0.038 . 1 . . . . 13 K N . 25418 1 49 . 1 1 14 14 CYS H H 1 7.812 0.002 . 1 . . . . 14 C H . 25418 1 50 . 1 1 14 14 CYS CA C 13 51.786 0.024 . 1 . . . . 14 C CA . 25418 1 51 . 1 1 14 14 CYS CB C 13 34.751 0.025 . 1 . . . . 14 C CB . 25418 1 52 . 1 1 14 14 CYS N N 15 114.414 0.034 . 1 . . . . 14 C N . 25418 1 53 . 1 1 15 15 SER H H 1 7.989 0.002 . 1 . . . . 15 S H . 25418 1 54 . 1 1 15 15 SER CA C 13 59.701 0.085 . 1 . . . . 15 S CA . 25418 1 55 . 1 1 15 15 SER CB C 13 60.847 0.046 . 1 . . . . 15 S CB . 25418 1 56 . 1 1 15 15 SER N N 15 116.408 0.042 . 1 . . . . 15 S N . 25418 1 57 . 1 1 16 16 GLN H H 1 9.959 0.002 . 1 . . . . 16 Q H . 25418 1 58 . 1 1 16 16 GLN HE21 H 1 7.472 0.000 . 1 . . . . 16 Q HE21 . 25418 1 59 . 1 1 16 16 GLN HE22 H 1 6.739 0.000 . 1 . . . . 16 Q HE22 . 25418 1 60 . 1 1 16 16 GLN CA C 13 56.543 0.039 . 1 . . . . 16 Q CA . 25418 1 61 . 1 1 16 16 GLN CB C 13 25.836 0.015 . 1 . . . . 16 Q CB . 25418 1 62 . 1 1 16 16 GLN N N 15 122.745 0.058 . 1 . . . . 16 Q N . 25418 1 63 . 1 1 16 16 GLN NE2 N 15 111.303 0.004 . 1 . . . . 16 Q NE2 . 25418 1 64 . 1 1 17 17 CYS H H 1 9.438 0.001 . 1 . . . . 17 C H . 25418 1 65 . 1 1 17 17 CYS CA C 13 55.347 0.024 . 1 . . . . 17 C CA . 25418 1 66 . 1 1 17 17 CYS CB C 13 33.055 0.038 . 1 . . . . 17 C CB . 25418 1 67 . 1 1 17 17 CYS N N 15 113.524 0.035 . 1 . . . . 17 C N . 25418 1 68 . 1 1 18 18 HIS H H 1 10.809 0.003 . 1 . . . . 18 H H . 25418 1 69 . 1 1 18 18 HIS CA C 13 74.197 0.035 . 1 . . . . 18 H CA . 25418 1 70 . 1 1 18 18 HIS CB C 13 24.246 0.040 . 1 . . . . 18 H CB . 25418 1 71 . 1 1 18 18 HIS N N 15 118.410 0.037 . 1 . . . . 18 H N . 25418 1 72 . 1 1 19 19 THR H H 1 10.533 0.001 . 1 . . . . 19 T H . 25418 1 73 . 1 1 19 19 THR CA C 13 58.186 0.056 . 1 . . . . 19 T CA . 25418 1 74 . 1 1 19 19 THR CB C 13 70.024 0.031 . 1 . . . . 19 T CB . 25418 1 75 . 1 1 19 19 THR N N 15 113.727 0.034 . 1 . . . . 19 T N . 25418 1 76 . 1 1 20 20 VAL H H 1 8.857 0.001 . 1 . . . . 20 V H . 25418 1 77 . 1 1 20 20 VAL CA C 13 59.463 0.000 . 1 . . . . 20 V CA . 25418 1 78 . 1 1 20 20 VAL CB C 13 31.847 0.000 . 1 . . . . 20 V CB . 25418 1 79 . 1 1 20 20 VAL N N 15 111.918 0.022 . 1 . . . . 20 V N . 25418 1 80 . 1 1 21 21 GLU CA C 13 54.429 0.019 . 1 . . . . 21 E CA . 25418 1 81 . 1 1 21 21 GLU CB C 13 27.642 0.037 . 1 . . . . 21 E CB . 25418 1 82 . 1 1 22 22 LYS H H 1 8.949 0.003 . 1 . . . . 22 K H . 25418 1 83 . 1 1 22 22 LYS CA C 13 55.644 0.026 . 1 . . . . 22 K CA . 25418 1 84 . 1 1 22 22 LYS CB C 13 28.644 0.022 . 1 . . . . 22 K CB . 25418 1 85 . 1 1 22 22 LYS N N 15 126.932 0.050 . 1 . . . . 22 K N . 25418 1 86 . 1 1 23 23 GLY H H 1 9.315 0.002 . 1 . . . . 23 G H . 25418 1 87 . 1 1 23 23 GLY CA C 13 42.668 0.031 . 1 . . . . 23 G CA . 25418 1 88 . 1 1 23 23 GLY N N 15 117.914 0.041 . 1 . . . . 23 G N . 25418 1 89 . 1 1 24 24 GLY H H 1 8.190 0.001 . 1 . . . . 24 G H . 25418 1 90 . 1 1 24 24 GLY CA C 13 42.093 0.024 . 1 . . . . 24 G CA . 25418 1 91 . 1 1 24 24 GLY N N 15 107.910 0.024 . 1 . . . . 24 G N . 25418 1 92 . 1 1 25 25 LYS H H 1 8.710 0.001 . 1 . . . . 25 K H . 25418 1 93 . 1 1 25 25 LYS CA C 13 53.577 0.090 . 1 . . . . 25 K CA . 25418 1 94 . 1 1 25 25 LYS CB C 13 30.737 0.006 . 1 . . . . 25 K CB . 25418 1 95 . 1 1 25 25 LYS N N 15 118.947 0.063 . 1 . . . . 25 K N . 25418 1 96 . 1 1 26 26 HIS H H 1 8.748 0.001 . 1 . . . . 26 H H . 25418 1 97 . 1 1 26 26 HIS CA C 13 53.669 0.031 . 1 . . . . 26 H CA . 25418 1 98 . 1 1 26 26 HIS CB C 13 28.080 0.019 . 1 . . . . 26 H CB . 25418 1 99 . 1 1 26 26 HIS N N 15 122.153 0.049 . 1 . . . . 26 H N . 25418 1 100 . 1 1 27 27 LYS H H 1 8.039 0.002 . 1 . . . . 27 K H . 25418 1 101 . 1 1 27 27 LYS CA C 13 52.532 0.000 . 1 . . . . 27 K CA . 25418 1 102 . 1 1 27 27 LYS CB C 13 29.398 0.000 . 1 . . . . 27 K CB . 25418 1 103 . 1 1 27 27 LYS N N 15 126.116 0.039 . 1 . . . . 27 K N . 25418 1 104 . 1 1 28 28 THR CA C 13 63.453 0.002 . 1 . . . . 28 T CA . 25418 1 105 . 1 1 28 28 THR CB C 13 66.055 0.096 . 1 . . . . 28 T CB . 25418 1 106 . 1 1 29 29 GLY H H 1 7.087 0.004 . 1 . . . . 29 G H . 25418 1 107 . 1 1 29 29 GLY CA C 13 34.504 0.000 . 1 . . . . 29 G CA . 25418 1 108 . 1 1 29 29 GLY N N 15 103.402 0.022 . 1 . . . . 29 G N . 25418 1 109 . 1 1 30 30 PRO CA C 13 57.617 0.063 . 1 . . . . 30 P CA . 25418 1 110 . 1 1 30 30 PRO CB C 13 26.863 0.031 . 1 . . . . 30 P CB . 25418 1 111 . 1 1 31 31 ASN H H 1 11.597 0.003 . 1 . . . . 31 N H . 25418 1 112 . 1 1 31 31 ASN CA C 13 53.501 0.062 . 1 . . . . 31 N CA . 25418 1 113 . 1 1 31 31 ASN CB C 13 38.452 0.008 . 1 . . . . 31 N CB . 25418 1 114 . 1 1 31 31 ASN N N 15 127.491 0.044 . 1 . . . . 31 N N . 25418 1 115 . 1 1 32 32 LEU H H 1 9.489 0.002 . 1 . . . . 32 L H . 25418 1 116 . 1 1 32 32 LEU CA C 13 51.677 0.016 . 1 . . . . 32 L CA . 25418 1 117 . 1 1 32 32 LEU CB C 13 41.681 0.009 . 1 . . . . 32 L CB . 25418 1 118 . 1 1 32 32 LEU N N 15 122.119 0.052 . 1 . . . . 32 L N . 25418 1 119 . 1 1 33 33 HIS H H 1 8.013 0.008 . 1 . . . . 33 H H . 25418 1 120 . 1 1 33 33 HIS CA C 13 58.035 0.000 . 1 . . . . 33 H CA . 25418 1 121 . 1 1 33 33 HIS CB C 13 25.986 0.000 . 1 . . . . 33 H CB . 25418 1 122 . 1 1 33 33 HIS N N 15 120.296 0.057 . 1 . . . . 33 H N . 25418 1 123 . 1 1 34 34 GLY H H 1 8.866 0.004 . 1 . . . . 34 G H . 25418 1 124 . 1 1 34 34 GLY CA C 13 43.184 0.036 . 1 . . . . 34 G CA . 25418 1 125 . 1 1 34 34 GLY N N 15 115.227 0.000 . 1 . . . . 34 G N . 25418 1 126 . 1 1 35 35 LEU H H 1 6.989 0.002 . 1 . . . . 35 L H . 25418 1 127 . 1 1 35 35 LEU CA C 13 55.355 0.023 . 1 . . . . 35 L CA . 25418 1 128 . 1 1 35 35 LEU CB C 13 41.578 0.003 . 1 . . . . 35 L CB . 25418 1 129 . 1 1 35 35 LEU N N 15 117.130 0.056 . 1 . . . . 35 L N . 25418 1 130 . 1 1 36 36 PHE H H 1 8.581 0.002 . 1 . . . . 36 F H . 25418 1 131 . 1 1 36 36 PHE CA C 13 57.552 0.053 . 1 . . . . 36 F CA . 25418 1 132 . 1 1 36 36 PHE CB C 13 34.231 0.014 . 1 . . . . 36 F CB . 25418 1 133 . 1 1 36 36 PHE N N 15 112.523 0.032 . 1 . . . . 36 F N . 25418 1 134 . 1 1 37 37 GLY H H 1 8.809 0.002 . 1 . . . . 37 G H . 25418 1 135 . 1 1 37 37 GLY CA C 13 42.224 0.012 . 1 . . . . 37 G CA . 25418 1 136 . 1 1 37 37 GLY N N 15 111.035 0.011 . 1 . . . . 37 G N . 25418 1 137 . 1 1 38 38 ARG H H 1 8.003 0.003 . 1 . . . . 38 R H . 25418 1 138 . 1 1 38 38 ARG CA C 13 52.345 0.038 . 1 . . . . 38 R CA . 25418 1 139 . 1 1 38 38 ARG CB C 13 30.639 0.011 . 1 . . . . 38 R CB . 25418 1 140 . 1 1 38 38 ARG N N 15 123.654 0.081 . 1 . . . . 38 R N . 25418 1 141 . 1 1 39 39 LYS H H 1 8.007 0.001 . 1 . . . . 39 K H . 25418 1 142 . 1 1 39 39 LYS CA C 13 53.064 0.006 . 1 . . . . 39 K CA . 25418 1 143 . 1 1 39 39 LYS CB C 13 30.924 0.054 . 1 . . . . 39 K CB . 25418 1 144 . 1 1 39 39 LYS N N 15 122.352 0.041 . 1 . . . . 39 K N . 25418 1 145 . 1 1 40 40 THR H H 1 7.454 0.003 . 1 . . . . 40 T H . 25418 1 146 . 1 1 40 40 THR CA C 13 58.689 0.015 . 1 . . . . 40 T CA . 25418 1 147 . 1 1 40 40 THR CB C 13 66.006 0.044 . 1 . . . . 40 T CB . 25418 1 148 . 1 1 40 40 THR N N 15 109.725 0.043 . 1 . . . . 40 T N . 25418 1 149 . 1 1 41 41 GLY H H 1 8.972 0.003 . 1 . . . . 41 G H . 25418 1 150 . 1 1 41 41 GLY CA C 13 43.072 0.022 . 1 . . . . 41 G CA . 25418 1 151 . 1 1 41 41 GLY N N 15 109.342 0.010 . 1 . . . . 41 G N . 25418 1 152 . 1 1 42 42 GLN H H 1 7.625 0.002 . 1 . . . . 42 Q H . 25418 1 153 . 1 1 42 42 GLN HE21 H 1 7.317 0.000 . 1 . . . . 42 Q HE21 . 25418 1 154 . 1 1 42 42 GLN HE22 H 1 6.813 0.000 . 1 . . . . 42 Q HE22 . 25418 1 155 . 1 1 42 42 GLN CA C 13 51.715 0.057 . 1 . . . . 42 Q CA . 25418 1 156 . 1 1 42 42 GLN CB C 13 27.264 0.019 . 1 . . . . 42 Q CB . 25418 1 157 . 1 1 42 42 GLN N N 15 113.001 0.015 . 1 . . . . 42 Q N . 25418 1 158 . 1 1 42 42 GLN NE2 N 15 113.845 0.001 . 1 . . . . 42 Q NE2 . 25418 1 159 . 1 1 43 43 ALA H H 1 8.048 0.002 . 1 . . . . 43 A H . 25418 1 160 . 1 1 43 43 ALA CA C 13 49.038 0.000 . 1 . . . . 43 A CA . 25418 1 161 . 1 1 43 43 ALA CB C 13 15.678 0.000 . 1 . . . . 43 A CB . 25418 1 162 . 1 1 43 43 ALA N N 15 125.768 0.070 . 1 . . . . 43 A N . 25418 1 163 . 1 1 45 45 GLY H H 1 8.870 0.002 . 1 . . . . 45 G H . 25418 1 164 . 1 1 45 45 GLY CA C 13 43.075 0.058 . 1 . . . . 45 G CA . 25418 1 165 . 1 1 45 45 GLY N N 15 115.007 0.016 . 1 . . . . 45 G N . 25418 1 166 . 1 1 46 46 TYR H H 1 6.704 0.004 . 1 . . . . 46 Y H . 25418 1 167 . 1 1 46 46 TYR CA C 13 54.265 0.025 . 1 . . . . 46 Y CA . 25418 1 168 . 1 1 46 46 TYR CB C 13 36.043 0.010 . 1 . . . . 46 Y CB . 25418 1 169 . 1 1 46 46 TYR N N 15 119.373 0.040 . 1 . . . . 46 Y N . 25418 1 170 . 1 1 47 47 SER H H 1 6.495 0.002 . 1 . . . . 47 S H . 25418 1 171 . 1 1 47 47 SER CA C 13 53.081 0.023 . 1 . . . . 47 S CA . 25418 1 172 . 1 1 47 47 SER CB C 13 58.528 0.010 . 1 . . . . 47 S CB . 25418 1 173 . 1 1 47 47 SER N N 15 122.625 0.059 . 1 . . . . 47 S N . 25418 1 174 . 1 1 48 48 TYR H H 1 7.501 0.003 . 1 . . . . 48 Y H . 25418 1 175 . 1 1 48 48 TYR CA C 13 55.382 0.020 . 1 . . . . 48 Y CA . 25418 1 176 . 1 1 48 48 TYR CB C 13 38.780 0.069 . 1 . . . . 48 Y CB . 25418 1 177 . 1 1 48 48 TYR N N 15 124.576 0.058 . 1 . . . . 48 Y N . 25418 1 178 . 1 1 49 49 THR H H 1 9.536 0.004 . 1 . . . . 49 T H . 25418 1 179 . 1 1 49 49 THR CA C 13 59.569 0.056 . 1 . . . . 49 T CA . 25418 1 180 . 1 1 49 49 THR CB C 13 68.629 0.036 . 1 . . . . 49 T CB . 25418 1 181 . 1 1 49 49 THR N N 15 112.889 0.027 . 1 . . . . 49 T N . 25418 1 182 . 1 1 50 50 ALA H H 1 8.701 0.004 . 1 . . . . 50 A H . 25418 1 183 . 1 1 50 50 ALA CA C 13 52.442 0.018 . 1 . . . . 50 A CA . 25418 1 184 . 1 1 50 50 ALA CB C 13 14.419 0.044 . 1 . . . . 50 A CB . 25418 1 185 . 1 1 50 50 ALA N N 15 124.926 0.076 . 1 . . . . 50 A N . 25418 1 186 . 1 1 51 51 ALA H H 1 7.868 0.002 . 1 . . . . 51 A H . 25418 1 187 . 1 1 51 51 ALA CA C 13 52.492 0.032 . 1 . . . . 51 A CA . 25418 1 188 . 1 1 51 51 ALA CB C 13 16.196 0.038 . 1 . . . . 51 A CB . 25418 1 189 . 1 1 51 51 ALA N N 15 117.653 0.040 . 1 . . . . 51 A N . 25418 1 190 . 1 1 52 52 ASN H H 1 8.455 0.003 . 1 . . . . 52 N H . 25418 1 191 . 1 1 52 52 ASN CA C 13 52.442 0.012 . 1 . . . . 52 N CA . 25418 1 192 . 1 1 52 52 ASN CB C 13 37.389 0.015 . 1 . . . . 52 N CB . 25418 1 193 . 1 1 52 52 ASN N N 15 117.274 0.046 . 1 . . . . 52 N N . 25418 1 194 . 1 1 53 53 LYS H H 1 8.477 0.003 . 1 . . . . 53 K H . 25418 1 195 . 1 1 53 53 LYS CA C 13 56.708 0.012 . 1 . . . . 53 K CA . 25418 1 196 . 1 1 53 53 LYS CB C 13 29.602 0.009 . 1 . . . . 53 K CB . 25418 1 197 . 1 1 53 53 LYS N N 15 121.264 0.037 . 1 . . . . 53 K N . 25418 1 198 . 1 1 54 54 ASN H H 1 8.119 0.002 . 1 . . . . 54 N H . 25418 1 199 . 1 1 54 54 ASN CA C 13 50.379 0.017 . 1 . . . . 54 N CA . 25418 1 200 . 1 1 54 54 ASN CB C 13 36.102 0.005 . 1 . . . . 54 N CB . 25418 1 201 . 1 1 54 54 ASN N N 15 112.788 0.028 . 1 . . . . 54 N N . 25418 1 202 . 1 1 55 55 LYS H H 1 6.894 0.003 . 1 . . . . 55 K H . 25418 1 203 . 1 1 55 55 LYS CA C 13 55.625 0.036 . 1 . . . . 55 K CA . 25418 1 204 . 1 1 55 55 LYS CB C 13 27.539 0.005 . 1 . . . . 55 K CB . 25418 1 205 . 1 1 55 55 LYS N N 15 121.502 0.034 . 1 . . . . 55 K N . 25418 1 206 . 1 1 56 56 GLY H H 1 7.708 0.001 . 1 . . . . 56 G H . 25418 1 207 . 1 1 56 56 GLY CA C 13 44.240 0.022 . 1 . . . . 56 G CA . 25418 1 208 . 1 1 56 56 GLY N N 15 103.216 0.016 . 1 . . . . 56 G N . 25418 1 209 . 1 1 57 57 ILE H H 1 6.393 0.003 . 1 . . . . 57 I H . 25418 1 210 . 1 1 57 57 ILE CA C 13 54.765 0.046 . 1 . . . . 57 I CA . 25418 1 211 . 1 1 57 57 ILE CB C 13 38.234 0.030 . 1 . . . . 57 I CB . 25418 1 212 . 1 1 57 57 ILE N N 15 110.470 0.029 . 1 . . . . 57 I N . 25418 1 213 . 1 1 58 58 ILE H H 1 8.101 0.001 . 1 . . . . 58 I H . 25418 1 214 . 1 1 58 58 ILE CA C 13 55.990 0.014 . 1 . . . . 58 I CA . 25418 1 215 . 1 1 58 58 ILE CB C 13 35.439 0.011 . 1 . . . . 58 I CB . 25418 1 216 . 1 1 58 58 ILE N N 15 119.189 0.058 . 1 . . . . 58 I N . 25418 1 217 . 1 1 59 59 TRP H H 1 8.558 0.003 . 1 . . . . 59 W H . 25418 1 218 . 1 1 59 59 TRP HE1 H 1 9.396 0.000 . 1 . . . . 59 W HE1 . 25418 1 219 . 1 1 59 59 TRP CA C 13 54.349 0.017 . 1 . . . . 59 W CA . 25418 1 220 . 1 1 59 59 TRP CB C 13 27.227 0.009 . 1 . . . . 59 W CB . 25418 1 221 . 1 1 59 59 TRP N N 15 130.598 0.036 . 1 . . . . 59 W N . 25418 1 222 . 1 1 59 59 TRP NE1 N 15 125.313 0.000 . 1 . . . . 59 W NE1 . 25418 1 223 . 1 1 60 60 GLY H H 1 7.590 0.003 . 1 . . . . 60 G H . 25418 1 224 . 1 1 60 60 GLY CA C 13 41.625 0.025 . 1 . . . . 60 G CA . 25418 1 225 . 1 1 60 60 GLY N N 15 111.232 0.015 . 1 . . . . 60 G N . 25418 1 226 . 1 1 61 61 GLU H H 1 9.447 0.003 . 1 . . . . 61 E H . 25418 1 227 . 1 1 61 61 GLU CA C 13 59.150 0.038 . 1 . . . . 61 E CA . 25418 1 228 . 1 1 61 61 GLU CB C 13 26.685 0.007 . 1 . . . . 61 E CB . 25418 1 229 . 1 1 61 61 GLU N N 15 120.503 0.041 . 1 . . . . 61 E N . 25418 1 230 . 1 1 62 62 ASP H H 1 8.229 0.003 . 1 . . . . 62 D H . 25418 1 231 . 1 1 62 62 ASP CA C 13 54.470 0.011 . 1 . . . . 62 D CA . 25418 1 232 . 1 1 62 62 ASP CB C 13 36.895 0.007 . 1 . . . . 62 D CB . 25418 1 233 . 1 1 62 62 ASP N N 15 115.320 0.031 . 1 . . . . 62 D N . 25418 1 234 . 1 1 63 63 THR H H 1 8.168 0.001 . 1 . . . . 63 T H . 25418 1 235 . 1 1 63 63 THR CA C 13 60.997 0.040 . 1 . . . . 63 T CA . 25418 1 236 . 1 1 63 63 THR CB C 13 66.269 0.027 . 1 . . . . 63 T CB . 25418 1 237 . 1 1 63 63 THR N N 15 113.140 0.027 . 1 . . . . 63 T N . 25418 1 238 . 1 1 64 64 LEU H H 1 8.424 0.003 . 1 . . . . 64 L H . 25418 1 239 . 1 1 64 64 LEU CA C 13 55.468 0.111 . 1 . . . . 64 L CA . 25418 1 240 . 1 1 64 64 LEU CB C 13 39.341 0.043 . 1 . . . . 64 L CB . 25418 1 241 . 1 1 64 64 LEU N N 15 120.468 0.033 . 1 . . . . 64 L N . 25418 1 242 . 1 1 65 65 MET H H 1 7.607 0.003 . 1 . . . . 65 M H . 25418 1 243 . 1 1 65 65 MET CA C 13 55.330 0.008 . 1 . . . . 65 M CA . 25418 1 244 . 1 1 65 65 MET CB C 13 28.157 0.042 . 1 . . . . 65 M CB . 25418 1 245 . 1 1 65 65 MET N N 15 118.968 0.068 . 1 . . . . 65 M N . 25418 1 246 . 1 1 66 66 GLU H H 1 6.706 0.003 . 1 . . . . 66 E H . 25418 1 247 . 1 1 66 66 GLU CA C 13 55.677 0.033 . 1 . . . . 66 E CA . 25418 1 248 . 1 1 66 66 GLU CB C 13 27.138 0.031 . 1 . . . . 66 E CB . 25418 1 249 . 1 1 66 66 GLU N N 15 117.760 0.067 . 1 . . . . 66 E N . 25418 1 250 . 1 1 67 67 TYR H H 1 8.032 0.002 . 1 . . . . 67 Y H . 25418 1 251 . 1 1 67 67 TYR CA C 13 57.911 0.032 . 1 . . . . 67 Y CA . 25418 1 252 . 1 1 67 67 TYR CB C 13 37.757 0.015 . 1 . . . . 67 Y CB . 25418 1 253 . 1 1 67 67 TYR N N 15 121.267 0.051 . 1 . . . . 67 Y N . 25418 1 254 . 1 1 68 68 LEU H H 1 7.941 0.003 . 1 . . . . 68 L H . 25418 1 255 . 1 1 68 68 LEU CA C 13 52.782 0.039 . 1 . . . . 68 L CA . 25418 1 256 . 1 1 68 68 LEU CB C 13 38.371 0.031 . 1 . . . . 68 L CB . 25418 1 257 . 1 1 68 68 LEU N N 15 110.859 0.040 . 1 . . . . 68 L N . 25418 1 258 . 1 1 69 69 GLU H H 1 6.659 0.003 . 1 . . . . 69 E H . 25418 1 259 . 1 1 69 69 GLU CA C 13 56.005 0.021 . 1 . . . . 69 E CA . 25418 1 260 . 1 1 69 69 GLU CB C 13 27.262 0.016 . 1 . . . . 69 E CB . 25418 1 261 . 1 1 69 69 GLU N N 15 118.813 0.053 . 1 . . . . 69 E N . 25418 1 262 . 1 1 70 70 ASN H H 1 6.573 0.002 . 1 . . . . 70 N H . 25418 1 263 . 1 1 70 70 ASN CA C 13 49.606 0.000 . 1 . . . . 70 N CA . 25418 1 264 . 1 1 70 70 ASN CB C 13 34.854 0.000 . 1 . . . . 70 N CB . 25418 1 265 . 1 1 70 70 ASN N N 15 105.189 0.014 . 1 . . . . 70 N N . 25418 1 266 . 1 1 71 71 PRO CA C 13 65.064 0.042 . 1 . . . . 71 P CA . 25418 1 267 . 1 1 71 71 PRO CB C 13 31.093 0.001 . 1 . . . . 71 P CB . 25418 1 268 . 1 1 72 72 LYS H H 1 9.351 0.002 . 1 . . . . 72 K H . 25418 1 269 . 1 1 72 72 LYS CA C 13 56.612 0.010 . 1 . . . . 72 K CA . 25418 1 270 . 1 1 72 72 LYS CB C 13 30.017 0.012 . 1 . . . . 72 K CB . 25418 1 271 . 1 1 72 72 LYS N N 15 115.713 0.023 . 1 . . . . 72 K N . 25418 1 272 . 1 1 73 73 LYS H H 1 7.719 0.002 . 1 . . . . 73 K H . 25418 1 273 . 1 1 73 73 LYS CA C 13 55.442 0.037 . 1 . . . . 73 K CA . 25418 1 274 . 1 1 73 73 LYS CB C 13 30.964 0.001 . 1 . . . . 73 K CB . 25418 1 275 . 1 1 73 73 LYS N N 15 119.490 0.027 . 1 . . . . 73 K N . 25418 1 276 . 1 1 74 74 TYR H H 1 8.021 0.005 . 1 . . . . 74 Y H . 25418 1 277 . 1 1 74 74 TYR CA C 13 59.025 0.056 . 1 . . . . 74 Y CA . 25418 1 278 . 1 1 74 74 TYR CB C 13 37.934 0.041 . 1 . . . . 74 Y CB . 25418 1 279 . 1 1 74 74 TYR N N 15 120.409 0.078 . 1 . . . . 74 Y N . 25418 1 280 . 1 1 75 75 ILE H H 1 9.354 0.001 . 1 . . . . 75 I H . 25418 1 281 . 1 1 75 75 ILE CA C 13 56.890 0.000 . 1 . . . . 75 I CA . 25418 1 282 . 1 1 75 75 ILE CB C 13 35.524 0.000 . 1 . . . . 75 I CB . 25418 1 283 . 1 1 75 75 ILE N N 15 114.820 0.027 . 1 . . . . 75 I N . 25418 1 284 . 1 1 76 76 PRO CA C 13 61.904 0.023 . 1 . . . . 76 P CA . 25418 1 285 . 1 1 76 76 PRO CB C 13 28.806 0.008 . 1 . . . . 76 P CB . 25418 1 286 . 1 1 77 77 GLY H H 1 9.291 0.003 . 1 . . . . 77 G H . 25418 1 287 . 1 1 77 77 GLY CA C 13 42.077 0.018 . 1 . . . . 77 G CA . 25418 1 288 . 1 1 77 77 GLY N N 15 111.740 0.023 . 1 . . . . 77 G N . 25418 1 289 . 1 1 78 78 THR H H 1 8.977 0.001 . 1 . . . . 78 T H . 25418 1 290 . 1 1 78 78 THR CA C 13 59.137 0.058 . 1 . . . . 78 T CA . 25418 1 291 . 1 1 78 78 THR CB C 13 67.997 0.028 . 1 . . . . 78 T CB . 25418 1 292 . 1 1 78 78 THR N N 15 115.375 0.039 . 1 . . . . 78 T N . 25418 1 293 . 1 1 79 79 LYS H H 1 8.184 0.002 . 1 . . . . 79 K H . 25418 1 294 . 1 1 79 79 LYS CA C 13 52.589 0.020 . 1 . . . . 79 K CA . 25418 1 295 . 1 1 79 79 LYS CB C 13 29.052 0.009 . 1 . . . . 79 K CB . 25418 1 296 . 1 1 79 79 LYS N N 15 122.988 0.073 . 1 . . . . 79 K N . 25418 1 297 . 1 1 80 80 MET H H 1 9.180 0.001 . 1 . . . . 80 M H . 25418 1 298 . 1 1 80 80 MET CA C 13 62.193 0.019 . 1 . . . . 80 M CA . 25418 1 299 . 1 1 80 80 MET CB C 13 4.092 0.007 . 1 . . . . 80 M CB . 25418 1 300 . 1 1 80 80 MET N N 15 123.247 0.025 . 1 . . . . 80 M N . 25418 1 301 . 1 1 81 81 ILE H H 1 8.438 0.002 . 1 . . . . 81 I H . 25418 1 302 . 1 1 81 81 ILE CA C 13 58.196 0.070 . 1 . . . . 81 I CA . 25418 1 303 . 1 1 81 81 ILE CB C 13 33.013 0.010 . 1 . . . . 81 I CB . 25418 1 304 . 1 1 81 81 ILE N N 15 135.662 0.042 . 1 . . . . 81 I N . 25418 1 305 . 1 1 82 82 PHE H H 1 9.044 0.002 . 1 . . . . 82 F H . 25418 1 306 . 1 1 82 82 PHE CA C 13 56.418 0.076 . 1 . . . . 82 F CA . 25418 1 307 . 1 1 82 82 PHE CB C 13 38.732 0.009 . 1 . . . . 82 F CB . 25418 1 308 . 1 1 82 82 PHE N N 15 126.338 0.022 . 1 . . . . 82 F N . 25418 1 309 . 1 1 83 83 VAL H H 1 8.064 0.005 . 1 . . . . 83 V H . 25418 1 310 . 1 1 83 83 VAL CA C 13 62.430 0.000 . 1 . . . . 83 V CA . 25418 1 311 . 1 1 83 83 VAL CB C 13 29.175 0.000 . 1 . . . . 83 V CB . 25418 1 312 . 1 1 83 83 VAL N N 15 126.867 0.061 . 1 . . . . 83 V N . 25418 1 313 . 1 1 84 84 GLY CA C 13 40.477 0.023 . 1 . . . . 84 G CA . 25418 1 314 . 1 1 85 85 ILE H H 1 7.801 0.004 . 1 . . . . 85 I H . 25418 1 315 . 1 1 85 85 ILE CA C 13 56.668 0.027 . 1 . . . . 85 I CA . 25418 1 316 . 1 1 85 85 ILE CB C 13 36.530 0.033 . 1 . . . . 85 I CB . 25418 1 317 . 1 1 85 85 ILE N N 15 120.246 0.037 . 1 . . . . 85 I N . 25418 1 318 . 1 1 86 86 LYS H H 1 8.281 0.004 . 1 . . . . 86 K H . 25418 1 319 . 1 1 86 86 LYS CA C 13 55.973 0.070 . 1 . . . . 86 K CA . 25418 1 320 . 1 1 86 86 LYS CB C 13 29.922 0.020 . 1 . . . . 86 K CB . 25418 1 321 . 1 1 86 86 LYS N N 15 127.467 0.042 . 1 . . . . 86 K N . 25418 1 322 . 1 1 87 87 LYS H H 1 8.158 0.002 . 1 . . . . 87 K H . 25418 1 323 . 1 1 87 87 LYS CA C 13 54.216 0.032 . 1 . . . . 87 K CA . 25418 1 324 . 1 1 87 87 LYS CB C 13 29.950 0.047 . 1 . . . . 87 K CB . 25418 1 325 . 1 1 87 87 LYS N N 15 120.263 0.037 . 1 . . . . 87 K N . 25418 1 326 . 1 1 88 88 LYS H H 1 8.990 0.008 . 1 . . . . 88 K H . 25418 1 327 . 1 1 88 88 LYS CA C 13 57.716 0.036 . 1 . . . . 88 K CA . 25418 1 328 . 1 1 88 88 LYS CB C 13 29.416 0.026 . 1 . . . . 88 K CB . 25418 1 329 . 1 1 88 88 LYS N N 15 129.604 0.055 . 1 . . . . 88 K N . 25418 1 330 . 1 1 89 89 GLU H H 1 9.198 0.001 . 1 . . . . 89 E H . 25418 1 331 . 1 1 89 89 GLU CA C 13 57.115 0.036 . 1 . . . . 89 E CA . 25418 1 332 . 1 1 89 89 GLU CB C 13 26.150 0.027 . 1 . . . . 89 E CB . 25418 1 333 . 1 1 89 89 GLU N N 15 117.995 0.039 . 1 . . . . 89 E N . 25418 1 334 . 1 1 90 90 GLU H H 1 6.029 0.003 . 1 . . . . 90 E H . 25418 1 335 . 1 1 90 90 GLU CA C 13 55.486 0.045 . 1 . . . . 90 E CA . 25418 1 336 . 1 1 90 90 GLU CB C 13 27.237 0.017 . 1 . . . . 90 E CB . 25418 1 337 . 1 1 90 90 GLU N N 15 116.232 0.031 . 1 . . . . 90 E N . 25418 1 338 . 1 1 91 91 ARG H H 1 7.029 0.003 . 1 . . . . 91 R H . 25418 1 339 . 1 1 91 91 ARG CA C 13 58.288 0.033 . 1 . . . . 91 R CA . 25418 1 340 . 1 1 91 91 ARG CB C 13 28.569 0.005 . 1 . . . . 91 R CB . 25418 1 341 . 1 1 91 91 ARG N N 15 116.915 0.033 . 1 . . . . 91 R N . 25418 1 342 . 1 1 92 92 ALA H H 1 8.288 0.002 . 1 . . . . 92 A H . 25418 1 343 . 1 1 92 92 ALA CA C 13 52.587 0.011 . 1 . . . . 92 A CA . 25418 1 344 . 1 1 92 92 ALA CB C 13 15.021 0.034 . 1 . . . . 92 A CB . 25418 1 345 . 1 1 92 92 ALA N N 15 119.876 0.060 . 1 . . . . 92 A N . 25418 1 346 . 1 1 93 93 ASP H H 1 7.903 0.003 . 1 . . . . 93 D H . 25418 1 347 . 1 1 93 93 ASP CA C 13 55.405 0.035 . 1 . . . . 93 D CA . 25418 1 348 . 1 1 93 93 ASP CB C 13 36.793 0.018 . 1 . . . . 93 D CB . 25418 1 349 . 1 1 93 93 ASP N N 15 121.980 0.066 . 1 . . . . 93 D N . 25418 1 350 . 1 1 94 94 LEU H H 1 7.674 0.002 . 1 . . . . 94 L H . 25418 1 351 . 1 1 94 94 LEU CA C 13 55.270 0.013 . 1 . . . . 94 L CA . 25418 1 352 . 1 1 94 94 LEU CB C 13 38.060 0.001 . 1 . . . . 94 L CB . 25418 1 353 . 1 1 94 94 LEU N N 15 120.737 0.067 . 1 . . . . 94 L N . 25418 1 354 . 1 1 95 95 ILE H H 1 8.365 0.004 . 1 . . . . 95 I H . 25418 1 355 . 1 1 95 95 ILE CA C 13 63.545 0.031 . 1 . . . . 95 I CA . 25418 1 356 . 1 1 95 95 ILE CB C 13 34.837 0.014 . 1 . . . . 95 I CB . 25418 1 357 . 1 1 95 95 ILE N N 15 119.565 0.041 . 1 . . . . 95 I N . 25418 1 358 . 1 1 96 96 ALA H H 1 7.622 0.002 . 1 . . . . 96 A H . 25418 1 359 . 1 1 96 96 ALA CA C 13 52.287 0.034 . 1 . . . . 96 A CA . 25418 1 360 . 1 1 96 96 ALA CB C 13 14.456 0.054 . 1 . . . . 96 A CB . 25418 1 361 . 1 1 96 96 ALA N N 15 122.473 0.032 . 1 . . . . 96 A N . 25418 1 362 . 1 1 97 97 TYR H H 1 7.780 0.003 . 1 . . . . 97 Y H . 25418 1 363 . 1 1 97 97 TYR CA C 13 58.900 0.028 . 1 . . . . 97 Y CA . 25418 1 364 . 1 1 97 97 TYR CB C 13 34.402 0.004 . 1 . . . . 97 Y CB . 25418 1 365 . 1 1 97 97 TYR N N 15 117.924 0.039 . 1 . . . . 97 Y N . 25418 1 366 . 1 1 98 98 LEU H H 1 8.605 0.003 . 1 . . . . 98 L H . 25418 1 367 . 1 1 98 98 LEU CA C 13 54.961 0.078 . 1 . . . . 98 L CA . 25418 1 368 . 1 1 98 98 LEU CB C 13 38.757 0.028 . 1 . . . . 98 L CB . 25418 1 369 . 1 1 98 98 LEU N N 15 118.765 0.043 . 1 . . . . 98 L N . 25418 1 370 . 1 1 99 99 LYS H H 1 8.707 0.002 . 1 . . . . 99 K H . 25418 1 371 . 1 1 99 99 LYS CA C 13 56.545 0.016 . 1 . . . . 99 K CA . 25418 1 372 . 1 1 99 99 LYS CB C 13 29.281 0.022 . 1 . . . . 99 K CB . 25418 1 373 . 1 1 99 99 LYS N N 15 123.824 0.110 . 1 . . . . 99 K N . 25418 1 374 . 1 1 100 100 LYS H H 1 6.603 0.002 . 1 . . . . 100 K H . 25418 1 375 . 1 1 100 100 LYS CA C 13 55.323 0.025 . 1 . . . . 100 K CA . 25418 1 376 . 1 1 100 100 LYS CB C 13 30.613 0.009 . 1 . . . . 100 K CB . 25418 1 377 . 1 1 100 100 LYS N N 15 116.846 0.033 . 1 . . . . 100 K N . 25418 1 378 . 1 1 101 101 ALA H H 1 8.516 0.003 . 1 . . . . 101 A H . 25418 1 379 . 1 1 101 101 ALA CA C 13 52.166 0.045 . 1 . . . . 101 A CA . 25418 1 380 . 1 1 101 101 ALA CB C 13 16.144 0.032 . 1 . . . . 101 A CB . 25418 1 381 . 1 1 101 101 ALA N N 15 119.558 0.032 . 1 . . . . 101 A N . 25418 1 382 . 1 1 102 102 THR H H 1 7.780 0.003 . 1 . . . . 102 T H . 25418 1 383 . 1 1 102 102 THR CA C 13 59.537 0.025 . 1 . . . . 102 T CA . 25418 1 384 . 1 1 102 102 THR CB C 13 67.047 0.063 . 1 . . . . 102 T CB . 25418 1 385 . 1 1 102 102 THR N N 15 102.039 0.038 . 1 . . . . 102 T N . 25418 1 386 . 1 1 103 103 ASN H H 1 6.992 0.003 . 1 . . . . 103 N H . 25418 1 387 . 1 1 103 103 ASN CA C 13 49.946 0.046 . 1 . . . . 103 N CA . 25418 1 388 . 1 1 103 103 ASN CB C 13 38.880 0.013 . 1 . . . . 103 N CB . 25418 1 389 . 1 1 103 103 ASN N N 15 118.270 0.028 . 1 . . . . 103 N N . 25418 1 390 . 1 1 104 104 GLU H H 1 7.322 0.003 . 1 . . . . 104 E H . 25418 1 391 . 1 1 104 104 GLU CA C 13 55.378 0.000 . 1 . . . . 104 E CA . 25418 1 392 . 1 1 104 104 GLU CB C 13 28.488 0.000 . 1 . . . . 104 E CB . 25418 1 393 . 1 1 104 104 GLU N N 15 125.063 0.051 . 1 . . . . 104 E N . 25418 1 stop_ save_