data_5745 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5745 _Entry.Title ; NMR Structure of bovine cytochrome b5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-03-18 _Entry.Accession_date 2003-03-18 _Entry.Last_release_date . _Entry.Original_release_date . _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 Frederick Muskett . W. . 5745 2 David Whitford . . . 5745 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5745 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 508 5745 '13C chemical shifts' 307 5745 '15N chemical shifts' 83 5745 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 . . 2007-11-05 . update BMRB 'complete the entry citation' 5745 2 . . 2003-12-19 . original author 'original release' 5745 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5745 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8613986 _Citation.Full_citation . _Citation.Title 'The solution structure of bovine ferricytochrome b5 determined using heteronuclear NMR methods' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 258 _Citation.Journal_issue 1 _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 172 _Citation.Page_last 189 _Citation.Year 1996 _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 Frederick Muskett . W. . 5745 1 2 David Whitford . . . 5745 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID cytochrome 5745 1 'tertiary structure' 5745 1 'triple resonance NMR' 5745 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cytochrome_b5 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cytochrome_b5 _Assembly.Entry_ID 5745 _Assembly.ID 1 _Assembly.Name 'bovine microsomal cytochrome b5' _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 'not present' _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 5745 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 b5 monomer' 1 $Cyt-b5 . . . native . . . . . 5745 1 2 HEM_ox 2 $HEM . . . native . . . . . 5745 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 covalent single . 1 . 1 HIS 67 67 HE2 . 2 . 2 HEM 1 1 FE . . . . . . . . . . 5745 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 1HKO . . . . . . 5745 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'bovine microsomal cytochrome b5' system 5745 1 'cytochrome b5' abbreviation 5745 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron transfer protein' 5745 1 'component of the microsomal fatty acyl desaturase system' 5745 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Cyt-b5 _Entity.Sf_category entity _Entity.Sf_framecode Cyt-b5 _Entity.Entry_ID 5745 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Cytochrome b5' _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 ; AEESSKAVKYYTLEEIQKHN NSKSTWLILHYKVYDLTKFL EEHPGGEEVLREQAGGDATE NFEDVGHSTDARELSKTFII GELHPDDRSKITKPSESIIT TIDS ; _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 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11795 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Mass of protein component without heme' _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 P00171 . 'Cytochrome b5' . . . . . 100.00 134 100.00 100.00 1.30e-53 . . . . 5745 1 . . REF NP_776458 . 'CYB5 protein [Bos taurus]' . . . . . 100.00 134 100.00 100.00 1.30e-53 . . . . 5745 1 . . PRF 1803548B . 'cytochrome b5' . . . . . 100.00 134 100.00 100.00 1.30e-53 . . . . 5745 1 . . PRF 1106188A . 'cytochrome b5' . . . . . 93.27 97 98.97 100.00 1.13e-49 . . . . 5745 1 . . GenBank ABQ12619 . 'cytochrome b5 [Capra hircus]' . . . . . 100.00 134 98.08 99.04 1.82e-52 . . . . 5745 1 . . GenBank AAI08114 . 'CYB5 protein [Bos taurus]' . . . . . 100.00 134 100.00 100.00 1.30e-53 . . . . 5745 1 . . GenBank AAC14455 . 'cytochrome b-5 [Bos taurus]' . . . . . 93.27 98 100.00 100.00 8.23e-50 . . . . 5745 1 . . EMBL CAA31949 . 'unnamed protein product [Bos taurus]' . . . . . 100.00 134 100.00 100.00 1.30e-53 . . . . 5745 1 . . PDB 1U9U . 'Crystal Structure Of F58y Mutant Of Cytochrome B5' . . . . . 78.85 82 98.78 100.00 3.24e-41 . . . . 5745 1 . . PDB 1U9M . 'Crystal Structure Of F58w Mutant Of Cytochrome B5' . . . . . 78.85 82 98.78 100.00 5.86e-41 . . . . 5745 1 . . PDB 1SH4 . 'Solution Structure Of Oxidized Bovine Microsomal Cytochrome B5 Mutant V45h' . . . . . 77.88 82 98.77 98.77 6.93e-40 . . . . 5745 1 . . PDB 1NX7 . 'Solution Structure Of Oxidized Bovine Microsomal Cytochrome B5' . . . . . 77.88 82 100.00 100.00 7.10e-41 . . . . 5745 1 . . PDB 1M59 . 'Crystal Structure Of P40v Mutant Of Trypsin-Solubilized Fragment Of Cytochrome B5' . . . . . 78.85 82 98.78 98.78 1.20e-40 . . . . 5745 1 . . PDB 1M20 . 'Crystal Structure Of F35y Mutant Of Trypsin-Solubilized Fragment Of Cytochrome B5' . . . . . 78.85 82 98.78 100.00 3.24e-41 . . . . 5745 1 . . PDB 1LR6 . 'Crystal Structure Of V45y Mutant Of Cytochrome B5' . . . . . 78.85 82 98.78 98.78 6.27e-41 . . . . 5745 1 . . PDB 1LQX . 'Crystal Structure Of V45e Mutant Of Cytochrome B5' . . . . . 78.85 82 98.78 98.78 9.92e-41 . . . . 5745 1 . . PDB 1J0Q . 'Solution Structure Of Oxidized Bovine Microsomal Cytochrome B5 Mutant V61h' . . . . . 76.92 82 98.75 98.75 2.57e-39 . . . . 5745 1 . . PDB 1HKO . 'Nmr Structure Of Bovine Cytochrome B5' . . . . . 99.04 104 100.00 100.00 5.70e-53 . . . . 5745 1 . . PDB 1ES1 . 'Crystal Structure Of Val61his Mutant Of Trypsin-Solubilized Fragment Of Cytochrome B5' . . . . . 78.85 82 98.78 98.78 1.21e-40 . . . . 5745 1 . . PDB 1EHB . 'Crystal Structure Of Recombinant Trypsin-Solubilized Fragment Of Cytochrome B5' . . . . . 78.85 82 100.00 100.00 1.35e-41 . . . . 5745 1 . . PDB 1CYO . 'Bovine Cytochrome B(5)' . . . . . 89.42 93 100.00 100.00 1.03e-47 . . . . 5745 1 . . BMRB 6131 . 'Cytochrome b5 Mutant V45H' . . . . . 78.85 82 98.78 98.78 1.21e-40 . . . . 5745 1 . . BMRB 4810 . 'ferric cytochrome b5' . . . . . 78.85 82 100.00 100.00 1.35e-41 . . . . 5745 1 . . BMRB 4809 . 'ferrous cytochrome b5' . . . . . 78.85 82 98.78 100.00 5.17e-41 . . . . 5745 1 . . BMRB 4808 . 'ferrous cytochrome b5' . . . . . 78.85 82 98.78 100.00 5.17e-41 . . . . 5745 1 . . BMRB 4807 . 'ferric cytochrome b5' . . . . . 78.85 82 98.78 100.00 5.17e-41 . . . . 5745 1 . . BMRB 4806 . 'ferric cytochrome b5' . . . . . 78.85 82 100.00 100.00 1.35e-41 . . . . 5745 1 . . BMRB 4805 . 'ferric cytochrome b5' . . . . . 78.85 82 98.78 100.00 5.17e-41 . . . . 5745 1 . . BMRB 4804 . 'ferrous cytochrome b5' . . . . . 78.85 82 98.78 100.00 5.17e-41 . . . . 5745 1 . . BMRB 4803 . 'ferrous cytochrome b5' . . . . . 78.85 82 100.00 100.00 1.35e-41 . . . . 5745 1 . . BMRB 294 . 'cytochrome b5' . . . . . 78.85 82 100.00 100.00 1.35e-41 . . . . 5745 1 . . BMRB 1324 . 'cytochrome b5' . . . . . 78.85 82 100.00 100.00 1.35e-41 . . . . 5745 1 . . BMRB 1323 . 'cytochrome b5' . . . . . 78.85 82 100.00 100.00 1.35e-41 . . . . 5745 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Cytochrome b5' common 5745 1 'Ala1-Ser104 variant' variant 5745 1 Cyt-b5 abbreviation 5745 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 . ALA . 5745 1 2 . GLU . 5745 1 3 . GLU . 5745 1 4 . SER . 5745 1 5 . SER . 5745 1 6 . LYS . 5745 1 7 . ALA . 5745 1 8 . VAL . 5745 1 9 . LYS . 5745 1 10 . TYR . 5745 1 11 . TYR . 5745 1 12 . THR . 5745 1 13 . LEU . 5745 1 14 . GLU . 5745 1 15 . GLU . 5745 1 16 . ILE . 5745 1 17 . GLN . 5745 1 18 . LYS . 5745 1 19 . HIS . 5745 1 20 . ASN . 5745 1 21 . ASN . 5745 1 22 . SER . 5745 1 23 . LYS . 5745 1 24 . SER . 5745 1 25 . THR . 5745 1 26 . TRP . 5745 1 27 . LEU . 5745 1 28 . ILE . 5745 1 29 . LEU . 5745 1 30 . HIS . 5745 1 31 . TYR . 5745 1 32 . LYS . 5745 1 33 . VAL . 5745 1 34 . TYR . 5745 1 35 . ASP . 5745 1 36 . LEU . 5745 1 37 . THR . 5745 1 38 . LYS . 5745 1 39 . PHE . 5745 1 40 . LEU . 5745 1 41 . GLU . 5745 1 42 . GLU . 5745 1 43 . HIS . 5745 1 44 . PRO . 5745 1 45 . GLY . 5745 1 46 . GLY . 5745 1 47 . GLU . 5745 1 48 . GLU . 5745 1 49 . VAL . 5745 1 50 . LEU . 5745 1 51 . ARG . 5745 1 52 . GLU . 5745 1 53 . GLN . 5745 1 54 . ALA . 5745 1 55 . GLY . 5745 1 56 . GLY . 5745 1 57 . ASP . 5745 1 58 . ALA . 5745 1 59 . THR . 5745 1 60 . GLU . 5745 1 61 . ASN . 5745 1 62 . PHE . 5745 1 63 . GLU . 5745 1 64 . ASP . 5745 1 65 . VAL . 5745 1 66 . GLY . 5745 1 67 . HIS . 5745 1 68 . SER . 5745 1 69 . THR . 5745 1 70 . ASP . 5745 1 71 . ALA . 5745 1 72 . ARG . 5745 1 73 . GLU . 5745 1 74 . LEU . 5745 1 75 . SER . 5745 1 76 . LYS . 5745 1 77 . THR . 5745 1 78 . PHE . 5745 1 79 . ILE . 5745 1 80 . ILE . 5745 1 81 . GLY . 5745 1 82 . GLU . 5745 1 83 . LEU . 5745 1 84 . HIS . 5745 1 85 . PRO . 5745 1 86 . ASP . 5745 1 87 . ASP . 5745 1 88 . ARG . 5745 1 89 . SER . 5745 1 90 . LYS . 5745 1 91 . ILE . 5745 1 92 . THR . 5745 1 93 . LYS . 5745 1 94 . PRO . 5745 1 95 . SER . 5745 1 96 . GLU . 5745 1 97 . SER . 5745 1 98 . ILE . 5745 1 99 . ILE . 5745 1 100 . THR . 5745 1 101 . THR . 5745 1 102 . ILE . 5745 1 103 . ASP . 5745 1 104 . SER . 5745 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 . ALA 1 1 5745 1 . GLU 2 2 5745 1 . GLU 3 3 5745 1 . SER 4 4 5745 1 . SER 5 5 5745 1 . LYS 6 6 5745 1 . ALA 7 7 5745 1 . VAL 8 8 5745 1 . LYS 9 9 5745 1 . TYR 10 10 5745 1 . TYR 11 11 5745 1 . THR 12 12 5745 1 . LEU 13 13 5745 1 . GLU 14 14 5745 1 . GLU 15 15 5745 1 . ILE 16 16 5745 1 . GLN 17 17 5745 1 . LYS 18 18 5745 1 . HIS 19 19 5745 1 . ASN 20 20 5745 1 . ASN 21 21 5745 1 . SER 22 22 5745 1 . LYS 23 23 5745 1 . SER 24 24 5745 1 . THR 25 25 5745 1 . TRP 26 26 5745 1 . LEU 27 27 5745 1 . ILE 28 28 5745 1 . LEU 29 29 5745 1 . HIS 30 30 5745 1 . TYR 31 31 5745 1 . LYS 32 32 5745 1 . VAL 33 33 5745 1 . TYR 34 34 5745 1 . ASP 35 35 5745 1 . LEU 36 36 5745 1 . THR 37 37 5745 1 . LYS 38 38 5745 1 . PHE 39 39 5745 1 . LEU 40 40 5745 1 . GLU 41 41 5745 1 . GLU 42 42 5745 1 . HIS 43 43 5745 1 . PRO 44 44 5745 1 . GLY 45 45 5745 1 . GLY 46 46 5745 1 . GLU 47 47 5745 1 . GLU 48 48 5745 1 . VAL 49 49 5745 1 . LEU 50 50 5745 1 . ARG 51 51 5745 1 . GLU 52 52 5745 1 . GLN 53 53 5745 1 . ALA 54 54 5745 1 . GLY 55 55 5745 1 . GLY 56 56 5745 1 . ASP 57 57 5745 1 . ALA 58 58 5745 1 . THR 59 59 5745 1 . GLU 60 60 5745 1 . ASN 61 61 5745 1 . PHE 62 62 5745 1 . GLU 63 63 5745 1 . ASP 64 64 5745 1 . VAL 65 65 5745 1 . GLY 66 66 5745 1 . HIS 67 67 5745 1 . SER 68 68 5745 1 . THR 69 69 5745 1 . ASP 70 70 5745 1 . ALA 71 71 5745 1 . ARG 72 72 5745 1 . GLU 73 73 5745 1 . LEU 74 74 5745 1 . SER 75 75 5745 1 . LYS 76 76 5745 1 . THR 77 77 5745 1 . PHE 78 78 5745 1 . ILE 79 79 5745 1 . ILE 80 80 5745 1 . GLY 81 81 5745 1 . GLU 82 82 5745 1 . LEU 83 83 5745 1 . HIS 84 84 5745 1 . PRO 85 85 5745 1 . ASP 86 86 5745 1 . ASP 87 87 5745 1 . ARG 88 88 5745 1 . SER 89 89 5745 1 . LYS 90 90 5745 1 . ILE 91 91 5745 1 . THR 92 92 5745 1 . LYS 93 93 5745 1 . PRO 94 94 5745 1 . SER 95 95 5745 1 . GLU 96 96 5745 1 . SER 97 97 5745 1 . ILE 98 98 5745 1 . ILE 99 99 5745 1 . THR 100 100 5745 1 . THR 101 101 5745 1 . ILE 102 102 5745 1 . ASP 103 103 5745 1 . SER 104 104 5745 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 5745 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEM _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 HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _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 . HEM . 5745 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 5745 _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-b5 . 9913 organism . 'Bos taurus' cow . . Eukaryota Metazoa Bos taurus . . . liver . . . . . . . . . . . . . . . . . 5745 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 5745 _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-b5 . 'recombinant technology' 'Escherichia coli' E.coli . . Escherichia coli 'BL21 (DE3)' . . . . . . . . . . . . plasmid . . pET21d . . . ; The expression system generally yielded large amounts of puriied protein in a range 10-20mg/L ; . . 5745 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 5745 _Chem_comp.ID HEM _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-08-11 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _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 HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _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 . _Chem_comp.Model_coordinates_db_code 3IA3 _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 14:10:54 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)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 5745 HEM InChI=1S/C34H34N4O4/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/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- InChI InChI 1.02 5745 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 5745 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.352 5745 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.352 5745 HEM Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 5745 HEM Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.0 5745 HEM 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'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid' 'SYSTEMATIC NAME' ACDLabs 11.02 5745 HEM '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 5745 HEM 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 CHA . CHA . . C . . N 0 . . . . yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 5745 HEM CHB . CHB . . C . . N 0 . . . . yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 5745 HEM CHC . CHC . . C . . N 0 . . . . yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 5745 HEM CHD . CHD . . C . . N 0 . . . . yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 5745 HEM C1A . C1A . . C . . N 0 . . . . yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 5745 HEM C2A . C2A . . C . . N 0 . . . . yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 5745 HEM C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 5745 HEM C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 5745 HEM CMA . CMA . . C . . N 0 . . . . no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 5745 HEM CAA . CAA . . C . . N 0 . . . . no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 5745 HEM CBA . CBA . . C . . N 0 . . . . no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 5745 HEM CGA . CGA . . C . . N 0 . . . . no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 5745 HEM O1A . O1A . . O . . N 0 . . . . no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 5745 HEM O2A . O2A . . O . . N 0 . . . . no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 5745 HEM C1B . C1B . . C . . N 0 . . . . yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 5745 HEM C2B . C2B . . C . . N 0 . . . . yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 5745 HEM C3B . C3B . . C . . N 0 . . . . yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 5745 HEM C4B . C4B . . C . . N 0 . . . . yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 5745 HEM CMB . CMB . . C . . N 0 . . . . no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 5745 HEM CAB . CAB . . C . . N 0 . . . . no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 5745 HEM CBB . CBB . . C . . N 0 . . . . no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 5745 HEM C1C . C1C . . C . . N 0 . . . . yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 5745 HEM C2C . C2C . . C . . N 0 . . . . yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 5745 HEM C3C . C3C . . C . . N 0 . . . . yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 5745 HEM C4C . C4C . . C . . N 0 . . . . yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 5745 HEM CMC . CMC . . C . . N 0 . . . . no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 5745 HEM CAC . CAC . . C . . N 0 . . . . no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 5745 HEM CBC . CBC . . C . . N 0 . . . . no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 5745 HEM C1D . C1D . . C . . N 0 . . . . yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 5745 HEM C2D . C2D . . C . . N 0 . . . . yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 5745 HEM C3D . C3D . . C . . N 0 . . . . yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 5745 HEM C4D . C4D . . C . . N 0 . . . . yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 5745 HEM CMD . CMD . . C . . N 0 . . . . no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 5745 HEM CAD . CAD . . C . . N 0 . . . . no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 5745 HEM CBD . CBD . . C . . N 0 . . . . no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 5745 HEM CGD . CGD . . C . . N 0 . . . . no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 5745 HEM O1D . O1D . . O . . N 0 . . . . no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 5745 HEM O2D . O2D . . O . . N 0 . . . . no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 5745 HEM NA . NA . . N . . N 0 . . . . yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 5745 HEM NB . NB . . N . . N 0 . . . . yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 5745 HEM NC . NC . . N . . N 0 . . . . yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 5745 HEM ND . ND . . N . . N 0 . . . . yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 5745 HEM FE . FE . . FE . . S 0 . . . . no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 5745 HEM HHB . HHB . . H . . N 0 . . . . no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 5745 HEM HHC . HHC . . H . . N 0 . . . . no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 5745 HEM HHD . HHD . . H . . N 0 . . . . no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 5745 HEM HMA . HMA . . H . . N 0 . . . . no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 5745 HEM HMAA . HMAA . . H . . N 0 . . . . no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 5745 HEM HMAB . HMAB . . H . . N 0 . . . . no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 5745 HEM HAA . HAA . . H . . N 0 . . . . no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 5745 HEM HAAA . HAAA . . H . . N 0 . . . . no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 5745 HEM HBA . HBA . . H . . N 0 . . . . no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 5745 HEM HBAA . HBAA . . H . . N 0 . . . . no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 5745 HEM HMB . HMB . . H . . N 0 . . . . no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 5745 HEM HMBA . HMBA . . H . . N 0 . . . . no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 5745 HEM HMBB . HMBB . . H . . N 0 . . . . no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 5745 HEM HAB . HAB . . H . . N 0 . . . . no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 5745 HEM HBB . HBB . . H . . N 0 . . . . no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 5745 HEM HBBA . HBBA . . H . . N 0 . . . . no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 5745 HEM HMC . HMC . . H . . N 0 . . . . no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 5745 HEM HMCA . HMCA . . H . . N 0 . . . . no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 5745 HEM HMCB . HMCB . . H . . N 0 . . . . no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 5745 HEM HAC . HAC . . H . . N 0 . . . . no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 5745 HEM HBC . HBC . . H . . N 0 . . . . no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 5745 HEM HBCA . HBCA . . H . . N 0 . . . . no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 5745 HEM HMD . HMD . . H . . N 0 . . . . no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 5745 HEM HMDA . HMDA . . H . . N 0 . . . . no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 5745 HEM HMDB . HMDB . . H . . N 0 . . . . no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 5745 HEM HAD . HAD . . H . . N 0 . . . . no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 5745 HEM HADA . HADA . . H . . N 0 . . . . no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 5745 HEM HBD . HBD . . H . . N 0 . . . . no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 5745 HEM HBDA . HBDA . . H . . N 0 . . . . no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 5745 HEM H2A . H2A . . H . . N 0 . . . . no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 5745 HEM H2D . H2D . . H . . N 0 . . . . no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 5745 HEM HHA . HHA . . H . . N 0 . . . . no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 5745 HEM 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 CHA C1A yes N 1 . 5745 HEM 2 . DOUB CHA C4D yes N 2 . 5745 HEM 3 . SING CHA HHA no N 3 . 5745 HEM 4 . SING CHB C4A yes N 4 . 5745 HEM 5 . DOUB CHB C1B yes N 5 . 5745 HEM 6 . SING CHB HHB no N 6 . 5745 HEM 7 . SING CHC C4B yes N 7 . 5745 HEM 8 . DOUB CHC C1C yes N 8 . 5745 HEM 9 . SING CHC HHC no N 9 . 5745 HEM 10 . DOUB CHD C4C yes N 10 . 5745 HEM 11 . SING CHD C1D yes N 11 . 5745 HEM 12 . SING CHD HHD no N 12 . 5745 HEM 13 . DOUB C1A C2A yes N 13 . 5745 HEM 14 . SING C1A NA yes N 14 . 5745 HEM 15 . SING C2A C3A yes N 15 . 5745 HEM 16 . SING C2A CAA no N 16 . 5745 HEM 17 . DOUB C3A C4A yes N 17 . 5745 HEM 18 . SING C3A CMA no N 18 . 5745 HEM 19 . SING C4A NA yes N 19 . 5745 HEM 20 . SING CMA HMA no N 20 . 5745 HEM 21 . SING CMA HMAA no N 21 . 5745 HEM 22 . SING CMA HMAB no N 22 . 5745 HEM 23 . SING CAA CBA no N 23 . 5745 HEM 24 . SING CAA HAA no N 24 . 5745 HEM 25 . SING CAA HAAA no N 25 . 5745 HEM 26 . SING CBA CGA no N 26 . 5745 HEM 27 . SING CBA HBA no N 27 . 5745 HEM 28 . SING CBA HBAA no N 28 . 5745 HEM 29 . DOUB CGA O1A no N 29 . 5745 HEM 30 . SING CGA O2A no N 30 . 5745 HEM 31 . SING C1B C2B no N 31 . 5745 HEM 32 . SING C1B NB yes N 32 . 5745 HEM 33 . DOUB C2B C3B yes N 33 . 5745 HEM 34 . SING C2B CMB yes N 34 . 5745 HEM 35 . SING C3B C4B no N 35 . 5745 HEM 36 . SING C3B CAB yes N 36 . 5745 HEM 37 . DOUB C4B NB no N 37 . 5745 HEM 38 . SING CMB HMB yes N 38 . 5745 HEM 39 . SING CMB HMBA no N 39 . 5745 HEM 40 . SING CMB HMBB no N 40 . 5745 HEM 41 . DOUB CAB CBB no N 41 . 5745 HEM 42 . SING CAB HAB no N 42 . 5745 HEM 43 . SING CBB HBB no N 43 . 5745 HEM 44 . SING CBB HBBA no N 44 . 5745 HEM 45 . SING C1C C2C no N 45 . 5745 HEM 46 . SING C1C NC yes N 46 . 5745 HEM 47 . DOUB C2C C3C yes N 47 . 5745 HEM 48 . SING C2C CMC yes N 48 . 5745 HEM 49 . SING C3C C4C no N 49 . 5745 HEM 50 . SING C3C CAC yes N 50 . 5745 HEM 51 . SING C4C NC no N 51 . 5745 HEM 52 . SING CMC HMC yes N 52 . 5745 HEM 53 . SING CMC HMCA no N 53 . 5745 HEM 54 . SING CMC HMCB no N 54 . 5745 HEM 55 . DOUB CAC CBC no N 55 . 5745 HEM 56 . SING CAC HAC no N 56 . 5745 HEM 57 . SING CBC HBC no N 57 . 5745 HEM 58 . SING CBC HBCA no N 58 . 5745 HEM 59 . SING C1D C2D no N 59 . 5745 HEM 60 . DOUB C1D ND yes N 60 . 5745 HEM 61 . DOUB C2D C3D yes N 61 . 5745 HEM 62 . SING C2D CMD yes N 62 . 5745 HEM 63 . SING C3D C4D no N 63 . 5745 HEM 64 . SING C3D CAD yes N 64 . 5745 HEM 65 . SING C4D ND no N 65 . 5745 HEM 66 . SING CMD HMD yes N 66 . 5745 HEM 67 . SING CMD HMDA no N 67 . 5745 HEM 68 . SING CMD HMDB no N 68 . 5745 HEM 69 . SING CAD CBD no N 69 . 5745 HEM 70 . SING CAD HAD no N 70 . 5745 HEM 71 . SING CAD HADA no N 71 . 5745 HEM 72 . SING CBD CGD no N 72 . 5745 HEM 73 . SING CBD HBD no N 73 . 5745 HEM 74 . SING CBD HBDA no N 74 . 5745 HEM 75 . DOUB CGD O1D no N 75 . 5745 HEM 76 . SING CGD O2D no N 76 . 5745 HEM 77 . SING O2A H2A no N 77 . 5745 HEM 78 . SING O2D H2D no N 78 . 5745 HEM 79 . SING FE NA no N 79 . 5745 HEM 80 . SING FE NB no N 80 . 5745 HEM 81 . SING FE NC no N 81 . 5745 HEM 82 . SING FE ND no N 82 . 5745 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5745 _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 b5' '[U-13C; U-15N]' . . 1 $Cyt-b5 . . . 1.0 2.0 mM . . . . 5745 1 2 Phosphate . . . . . . . 20 . . mM . . . . 5745 1 stop_ save_ ####################### # Sample conditions # ####################### save_Experimental_Conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Experimental_Conditions _Sample_condition_list.Entry_ID 5745 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 0.2 n/a 5745 1 temperature 300 0.1 K 5745 1 'ionic strength' 0.08 0.005 M 5745 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5745 _Software.ID 1 _Software.Name XEASY _Software.Version 1.5 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Resonance assignment' 5745 1 'NOE peak volume measurement' 5745 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5745 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5745 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5745 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5745 _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_1 Varian Unity . 600 . . . 5745 1 2 NMR_spectrometer_2 Varian UnityPlus . 500 . . . 5745 1 3 NMR_spectrometer_3 Varian Inova . 600 . . . 5745 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 5745 _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 '15H-1H HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5745 1 2 '15H-1H TOCSY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5745 1 3 '15H-1H NOESY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5745 1 4 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5745 1 5 CBCANH . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5745 1 6 CBCA(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5745 1 7 HCCH-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5745 1 8 (HB)CB(CGCD)HD/HE . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5745 1 9 '13C-edited NOESY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5745 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 5745 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '15H-1H 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 $XEASY _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 5745 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '15H-1H TOCSY-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 . _NMR_spec_expt.NMR_spectrometer_label . _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 $XEASY _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 5745 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '15H-1H NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _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 $XEASY _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 5745 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _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 $XEASY _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 5745 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name CBCANH _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 $XEASY _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 5745 _NMR_spec_expt.ID 6 _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 $XEASY _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 5745 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 $XEASY _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 5745 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name (HB)CB(CGCD)HD/HE _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 $XEASY _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 5745 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '13C-edited NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _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 $XEASY _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 5745 _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 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5745 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5745 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5745 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode set_1 _Assigned_chem_shift_list.Entry_ID 5745 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Experimental_Conditions _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 . 5745 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 8 8 VAL N N 15 127.6 0.02 . 1 . . . . . . . . 5745 1 2 . 1 1 8 8 VAL H H 1 7.98 0.005 . 1 . . . . . . . . 5745 1 3 . 1 1 8 8 VAL CA C 13 61.4 0.02 . 1 . . . . . . . . 5745 1 4 . 1 1 8 8 VAL HA H 1 3.70 0.005 . 1 . . . . . . . . 5745 1 5 . 1 1 8 8 VAL CB C 13 32.9 0.02 . 1 . . . . . . . . 5745 1 6 . 1 1 8 8 VAL HB H 1 1.53 0.005 . 1 . . . . . . . . 5745 1 7 . 1 1 8 8 VAL HG11 H 1 0.59 0.005 . 2 . . . . . . . . 5745 1 8 . 1 1 8 8 VAL HG12 H 1 0.59 0.005 . 2 . . . . . . . . 5745 1 9 . 1 1 8 8 VAL HG13 H 1 0.59 0.005 . 2 . . . . . . . . 5745 1 10 . 1 1 8 8 VAL HG21 H 1 0.26 0.005 . 2 . . . . . . . . 5745 1 11 . 1 1 8 8 VAL HG22 H 1 0.26 0.005 . 2 . . . . . . . . 5745 1 12 . 1 1 8 8 VAL HG23 H 1 0.26 0.005 . 2 . . . . . . . . 5745 1 13 . 1 1 8 8 VAL CG1 C 13 20.8 0.02 . 1 . . . . . . . . 5745 1 14 . 1 1 8 8 VAL CG2 C 13 20.4 0.02 . 1 . . . . . . . . 5745 1 15 . 1 1 9 9 LYS N N 15 127.2 0.02 . 1 . . . . . . . . 5745 1 16 . 1 1 9 9 LYS H H 1 8.03 0.005 . 1 . . . . . . . . 5745 1 17 . 1 1 9 9 LYS CA C 13 54.1 0.02 . 1 . . . . . . . . 5745 1 18 . 1 1 9 9 LYS HA H 1 4.61 0.005 . 1 . . . . . . . . 5745 1 19 . 1 1 9 9 LYS CB C 13 32.6 0.02 . 1 . . . . . . . . 5745 1 20 . 1 1 9 9 LYS HB2 H 1 1.80 0.005 . 1 . . . . . . . . 5745 1 21 . 1 1 9 9 LYS HB3 H 1 1.80 0.005 . 1 . . . . . . . . 5745 1 22 . 1 1 9 9 LYS CG C 13 28.9 0.02 . 1 . . . . . . . . 5745 1 23 . 1 1 9 9 LYS HG2 H 1 1.47 0.005 . 1 . . . . . . . . 5745 1 24 . 1 1 9 9 LYS HG3 H 1 1.47 0.005 . 1 . . . . . . . . 5745 1 25 . 1 1 9 9 LYS HD2 H 1 1.68 0.005 . 1 . . . . . . . . 5745 1 26 . 1 1 9 9 LYS HD3 H 1 1.68 0.005 . 1 . . . . . . . . 5745 1 27 . 1 1 9 9 LYS HE2 H 1 2.98 0.005 . 1 . . . . . . . . 5745 1 28 . 1 1 9 9 LYS HE3 H 1 2.98 0.005 . 1 . . . . . . . . 5745 1 29 . 1 1 9 9 LYS C C 13 174.1 0.02 . 1 . . . . . . . . 5745 1 30 . 1 1 10 10 TYR N N 15 122.7 0.02 . 1 . . . . . . . . 5745 1 31 . 1 1 10 10 TYR H H 1 8.07 0.005 . 1 . . . . . . . . 5745 1 32 . 1 1 10 10 TYR CA C 13 54.8 0.02 . 1 . . . . . . . . 5745 1 33 . 1 1 10 10 TYR HA H 1 5.63 0.005 . 1 . . . . . . . . 5745 1 34 . 1 1 10 10 TYR CB C 13 34.7 0.02 . 1 . . . . . . . . 5745 1 35 . 1 1 10 10 TYR HB2 H 1 2.78 0.005 . 2 . . . . . . . . 5745 1 36 . 1 1 10 10 TYR HB3 H 1 2.56 0.005 . 2 . . . . . . . . 5745 1 37 . 1 1 10 10 TYR HD1 H 1 6.86 0.005 . 1 . . . . . . . . 5745 1 38 . 1 1 10 10 TYR HD2 H 1 6.86 0.005 . 1 . . . . . . . . 5745 1 39 . 1 1 10 10 TYR C C 13 176.1 0.02 . 1 . . . . . . . . 5745 1 40 . 1 1 11 11 TYR N N 15 118.8 0.02 . 1 . . . . . . . . 5745 1 41 . 1 1 11 11 TYR H H 1 8.58 0.005 . 1 . . . . . . . . 5745 1 42 . 1 1 11 11 TYR CA C 13 56.3 0.02 . 1 . . . . . . . . 5745 1 43 . 1 1 11 11 TYR HA H 1 5.07 0.005 . 1 . . . . . . . . 5745 1 44 . 1 1 11 11 TYR CB C 13 42.5 0.02 . 1 . . . . . . . . 5745 1 45 . 1 1 11 11 TYR HB2 H 1 3.09 0.005 . 2 . . . . . . . . 5745 1 46 . 1 1 11 11 TYR HB3 H 1 2.34 0.005 . 2 . . . . . . . . 5745 1 47 . 1 1 11 11 TYR HD1 H 1 6.87 0.005 . 1 . . . . . . . . 5745 1 48 . 1 1 11 11 TYR HD2 H 1 6.87 0.005 . 1 . . . . . . . . 5745 1 49 . 1 1 11 11 TYR C C 13 176.0 0.02 . 1 . . . . . . . . 5745 1 50 . 1 1 12 12 THR N N 15 116.0 0.02 . 1 . . . . . . . . 5745 1 51 . 1 1 12 12 THR H H 1 9.16 0.005 . 1 . . . . . . . . 5745 1 52 . 1 1 12 12 THR CA C 13 60.2 0.02 . 1 . . . . . . . . 5745 1 53 . 1 1 12 12 THR HA H 1 4.48 0.005 . 1 . . . . . . . . 5745 1 54 . 1 1 12 12 THR CB C 13 70.0 0.02 . 1 . . . . . . . . 5745 1 55 . 1 1 12 12 THR HB H 1 4.77 0.005 . 1 . . . . . . . . 5745 1 56 . 1 1 12 12 THR HG21 H 1 1.14 0.005 . 1 . . . . . . . . 5745 1 57 . 1 1 12 12 THR HG22 H 1 1.14 0.005 . 1 . . . . . . . . 5745 1 58 . 1 1 12 12 THR HG23 H 1 1.14 0.005 . 1 . . . . . . . . 5745 1 59 . 1 1 12 12 THR CG2 C 13 21.8 0.02 . 1 . . . . . . . . 5745 1 60 . 1 1 12 12 THR C C 13 175.4 0.02 . 1 . . . . . . . . 5745 1 61 . 1 1 13 13 LEU N N 15 124.6 0.02 . 1 . . . . . . . . 5745 1 62 . 1 1 13 13 LEU H H 1 9.69 0.005 . 1 . . . . . . . . 5745 1 63 . 1 1 13 13 LEU CA C 13 58.2 0.02 . 1 . . . . . . . . 5745 1 64 . 1 1 13 13 LEU HA H 1 3.90 0.005 . 1 . . . . . . . . 5745 1 65 . 1 1 13 13 LEU CB C 13 41.7 0.02 . 1 . . . . . . . . 5745 1 66 . 1 1 13 13 LEU HB2 H 1 1.65 0.005 . 2 . . . . . . . . 5745 1 67 . 1 1 13 13 LEU HB3 H 1 1.38 0.005 . 2 . . . . . . . . 5745 1 68 . 1 1 13 13 LEU CG C 13 26.7 0.02 . 1 . . . . . . . . 5745 1 69 . 1 1 13 13 LEU HG H 1 1.59 0.005 . 1 . . . . . . . . 5745 1 70 . 1 1 13 13 LEU HD11 H 1 0.85 0.005 . 2 . . . . . . . . 5745 1 71 . 1 1 13 13 LEU HD12 H 1 0.85 0.005 . 2 . . . . . . . . 5745 1 72 . 1 1 13 13 LEU HD13 H 1 0.85 0.005 . 2 . . . . . . . . 5745 1 73 . 1 1 13 13 LEU HD21 H 1 0.81 0.005 . 2 . . . . . . . . 5745 1 74 . 1 1 13 13 LEU HD22 H 1 0.81 0.005 . 2 . . . . . . . . 5745 1 75 . 1 1 13 13 LEU HD23 H 1 0.81 0.005 . 2 . . . . . . . . 5745 1 76 . 1 1 13 13 LEU CD1 C 13 23.8 0.02 . 1 . . . . . . . . 5745 1 77 . 1 1 13 13 LEU CD2 C 13 25.2 0.02 . 1 . . . . . . . . 5745 1 78 . 1 1 13 13 LEU C C 13 178.4 0.02 . 1 . . . . . . . . 5745 1 79 . 1 1 14 14 GLU N N 15 117.4 0.02 . 1 . . . . . . . . 5745 1 80 . 1 1 14 14 GLU H H 1 8.35 0.005 . 1 . . . . . . . . 5745 1 81 . 1 1 14 14 GLU CA C 13 57.9 0.02 . 1 . . . . . . . . 5745 1 82 . 1 1 14 14 GLU HA H 1 3.85 0.005 . 1 . . . . . . . . 5745 1 83 . 1 1 14 14 GLU CB C 13 29.9 0.02 . 1 . . . . . . . . 5745 1 84 . 1 1 14 14 GLU HB2 H 1 2.52 0.005 . 2 . . . . . . . . 5745 1 85 . 1 1 14 14 GLU HB3 H 1 2.37 0.005 . 2 . . . . . . . . 5745 1 86 . 1 1 14 14 GLU CG C 13 36.7 0.02 . 1 . . . . . . . . 5745 1 87 . 1 1 14 14 GLU HG2 H 1 2.65 0.005 . 1 . . . . . . . . 5745 1 88 . 1 1 14 14 GLU HG3 H 1 2.65 0.005 . 1 . . . . . . . . 5745 1 89 . 1 1 14 14 GLU C C 13 178.2 0.02 . 1 . . . . . . . . 5745 1 90 . 1 1 15 15 GLU N N 15 119.0 0.02 . 1 . . . . . . . . 5745 1 91 . 1 1 15 15 GLU H H 1 7.57 0.005 . 1 . . . . . . . . 5745 1 92 . 1 1 15 15 GLU CA C 13 58.7 0.02 . 1 . . . . . . . . 5745 1 93 . 1 1 15 15 GLU HA H 1 4.04 0.005 . 1 . . . . . . . . 5745 1 94 . 1 1 15 15 GLU CB C 13 29.7 0.02 . 1 . . . . . . . . 5745 1 95 . 1 1 15 15 GLU HB2 H 1 2.38 0.005 . 2 . . . . . . . . 5745 1 96 . 1 1 15 15 GLU HB3 H 1 2.24 0.005 . 2 . . . . . . . . 5745 1 97 . 1 1 15 15 GLU HG2 H 1 2.65 0.005 . 2 . . . . . . . . 5745 1 98 . 1 1 15 15 GLU HG3 H 1 2.49 0.005 . 2 . . . . . . . . 5745 1 99 . 1 1 16 16 ILE N N 15 121.8 0.02 . 1 . . . . . . . . 5745 1 100 . 1 1 16 16 ILE H H 1 8.34 0.005 . 1 . . . . . . . . 5745 1 101 . 1 1 16 16 ILE CA C 13 65.3 0.02 . 1 . . . . . . . . 5745 1 102 . 1 1 16 16 ILE HA H 1 3.53 0.005 . 1 . . . . . . . . 5745 1 103 . 1 1 16 16 ILE CB C 13 39.1 0.02 . 1 . . . . . . . . 5745 1 104 . 1 1 16 16 ILE HB H 1 1.77 0.005 . 1 . . . . . . . . 5745 1 105 . 1 1 16 16 ILE CG1 C 13 29.0 0.02 . 1 . . . . . . . . 5745 1 106 . 1 1 16 16 ILE HG12 H 1 1.99 0.005 . 2 . . . . . . . . 5745 1 107 . 1 1 16 16 ILE HG13 H 1 0.87 0.005 . 2 . . . . . . . . 5745 1 108 . 1 1 16 16 ILE HD11 H 1 0.66 0.005 . 1 . . . . . . . . 5745 1 109 . 1 1 16 16 ILE HD12 H 1 0.66 0.005 . 1 . . . . . . . . 5745 1 110 . 1 1 16 16 ILE HD13 H 1 0.66 0.005 . 1 . . . . . . . . 5745 1 111 . 1 1 16 16 ILE CD1 C 13 15.6 0.02 . 1 . . . . . . . . 5745 1 112 . 1 1 16 16 ILE C C 13 177.7 0.02 . 1 . . . . . . . . 5745 1 113 . 1 1 17 17 GLN N N 15 116.0 0.02 . 1 . . . . . . . . 5745 1 114 . 1 1 17 17 GLN H H 1 8.10 0.005 . 1 . . . . . . . . 5745 1 115 . 1 1 17 17 GLN CA C 13 57.5 0.02 . 1 . . . . . . . . 5745 1 116 . 1 1 17 17 GLN HA H 1 4.25 0.005 . 1 . . . . . . . . 5745 1 117 . 1 1 17 17 GLN CB C 13 28.5 0.02 . 1 . . . . . . . . 5745 1 118 . 1 1 17 17 GLN HB2 H 1 2.05 0.005 . 2 . . . . . . . . 5745 1 119 . 1 1 17 17 GLN HB3 H 1 1.87 0.005 . 2 . . . . . . . . 5745 1 120 . 1 1 17 17 GLN CG C 13 34.2 0.02 . 1 . . . . . . . . 5745 1 121 . 1 1 17 17 GLN HG2 H 1 2.48 0.005 . 1 . . . . . . . . 5745 1 122 . 1 1 17 17 GLN HG3 H 1 2.48 0.005 . 1 . . . . . . . . 5745 1 123 . 1 1 17 17 GLN C C 13 177.0 0.02 . 1 . . . . . . . . 5745 1 124 . 1 1 18 18 LYS N N 15 115.3 0.02 . 1 . . . . . . . . 5745 1 125 . 1 1 18 18 LYS H H 1 7.08 0.005 . 1 . . . . . . . . 5745 1 126 . 1 1 18 18 LYS CA C 13 56.6 0.02 . 1 . . . . . . . . 5745 1 127 . 1 1 18 18 LYS HA H 1 3.91 0.005 . 1 . . . . . . . . 5745 1 128 . 1 1 18 18 LYS CB C 13 32.0 0.02 . 1 . . . . . . . . 5745 1 129 . 1 1 18 18 LYS HB2 H 1 1.50 0.005 . 2 . . . . . . . . 5745 1 130 . 1 1 18 18 LYS HB3 H 1 1.35 0.005 . 2 . . . . . . . . 5745 1 131 . 1 1 18 18 LYS CG C 13 24.7 0.02 . 1 . . . . . . . . 5745 1 132 . 1 1 18 18 LYS HG2 H 1 1.50 0.005 . 2 . . . . . . . . 5745 1 133 . 1 1 18 18 LYS HG3 H 1 1.26 0.005 . 2 . . . . . . . . 5745 1 134 . 1 1 18 18 LYS CD C 13 28.9 0.02 . 1 . . . . . . . . 5745 1 135 . 1 1 18 18 LYS HD2 H 1 1.51 0.005 . 1 . . . . . . . . 5745 1 136 . 1 1 18 18 LYS HD3 H 1 1.51 0.005 . 1 . . . . . . . . 5745 1 137 . 1 1 18 18 LYS CE C 13 41.9 0.02 . 1 . . . . . . . . 5745 1 138 . 1 1 18 18 LYS HE2 H 1 2.82 0.005 . 1 . . . . . . . . 5745 1 139 . 1 1 18 18 LYS HE3 H 1 2.82 0.005 . 1 . . . . . . . . 5745 1 140 . 1 1 18 18 LYS C C 13 177.7 0.02 . 1 . . . . . . . . 5745 1 141 . 1 1 19 19 HIS N N 15 122.3 0.02 . 1 . . . . . . . . 5745 1 142 . 1 1 19 19 HIS H H 1 7.68 0.005 . 1 . . . . . . . . 5745 1 143 . 1 1 19 19 HIS CA C 13 53.2 0.02 . 1 . . . . . . . . 5745 1 144 . 1 1 19 19 HIS HA H 1 4.24 0.005 . 1 . . . . . . . . 5745 1 145 . 1 1 19 19 HIS CB C 13 25.2 0.02 . 1 . . . . . . . . 5745 1 146 . 1 1 19 19 HIS HB2 H 1 2.29 0.005 . 2 . . . . . . . . 5745 1 147 . 1 1 19 19 HIS HB3 H 1 1.90 0.005 . 2 . . . . . . . . 5745 1 148 . 1 1 19 19 HIS HD1 H 1 6.89 0.005 . 1 . . . . . . . . 5745 1 149 . 1 1 19 19 HIS C C 13 175.1 0.02 . 1 . . . . . . . . 5745 1 150 . 1 1 20 20 ASN N N 15 118.3 0.02 . 1 . . . . . . . . 5745 1 151 . 1 1 20 20 ASN H H 1 7.24 0.005 . 1 . . . . . . . . 5745 1 152 . 1 1 20 20 ASN CA C 13 51.0 0.02 . 1 . . . . . . . . 5745 1 153 . 1 1 20 20 ASN HA H 1 4.69 0.005 . 1 . . . . . . . . 5745 1 154 . 1 1 20 20 ASN CB C 13 38.3 0.02 . 1 . . . . . . . . 5745 1 155 . 1 1 20 20 ASN HB2 H 1 2.85 0.005 . 2 . . . . . . . . 5745 1 156 . 1 1 20 20 ASN HB3 H 1 2.20 0.005 . 2 . . . . . . . . 5745 1 157 . 1 1 20 20 ASN C C 13 172.9 0.02 . 1 . . . . . . . . 5745 1 158 . 1 1 21 21 ASN N N 15 117.2 0.02 . 1 . . . . . . . . 5745 1 159 . 1 1 21 21 ASN H H 1 8.01 0.005 . 1 . . . . . . . . 5745 1 160 . 1 1 21 21 ASN CA C 13 51.9 0.02 . 1 . . . . . . . . 5745 1 161 . 1 1 21 21 ASN HA H 1 4.98 0.005 . 1 . . . . . . . . 5745 1 162 . 1 1 21 21 ASN CB C 13 40.5 0.02 . 1 . . . . . . . . 5745 1 163 . 1 1 21 21 ASN HB2 H 1 3.12 0.005 . 2 . . . . . . . . 5745 1 164 . 1 1 21 21 ASN HB3 H 1 2.71 0.005 . 2 . . . . . . . . 5745 1 165 . 1 1 23 23 LYS N N 15 125.6 0.02 . 1 . . . . . . . . 5745 1 166 . 1 1 23 23 LYS H H 1 8.89 0.005 . 1 . . . . . . . . 5745 1 167 . 1 1 23 23 LYS CA C 13 56.5 0.02 . 1 . . . . . . . . 5745 1 168 . 1 1 23 23 LYS CB C 13 32.0 0.02 . 1 . . . . . . . . 5745 1 169 . 1 1 23 23 LYS C C 13 177.3 0.02 . 1 . . . . . . . . 5745 1 170 . 1 1 24 24 SER N N 15 113.9 0.02 . 1 . . . . . . . . 5745 1 171 . 1 1 24 24 SER H H 1 7.23 0.005 . 1 . . . . . . . . 5745 1 172 . 1 1 24 24 SER CA C 13 57.6 0.02 . 1 . . . . . . . . 5745 1 173 . 1 1 24 24 SER HA H 1 4.87 0.005 . 1 . . . . . . . . 5745 1 174 . 1 1 24 24 SER CB C 13 62.1 0.02 . 1 . . . . . . . . 5745 1 175 . 1 1 24 24 SER HB2 H 1 3.82 0.005 . 2 . . . . . . . . 5745 1 176 . 1 1 24 24 SER HB3 H 1 3.52 0.005 . 2 . . . . . . . . 5745 1 177 . 1 1 24 24 SER C C 13 173.0 0.02 . 1 . . . . . . . . 5745 1 178 . 1 1 25 25 THR N N 15 119.7 0.02 . 1 . . . . . . . . 5745 1 179 . 1 1 25 25 THR H H 1 7.88 0.005 . 1 . . . . . . . . 5745 1 180 . 1 1 25 25 THR CA C 13 62.9 0.02 . 1 . . . . . . . . 5745 1 181 . 1 1 25 25 THR CB C 13 71.3 0.02 . 1 . . . . . . . . 5745 1 182 . 1 1 25 25 THR HB H 1 4.25 0.005 . 1 . . . . . . . . 5745 1 183 . 1 1 25 25 THR HG21 H 1 1.17 0.005 . 1 . . . . . . . . 5745 1 184 . 1 1 25 25 THR HG22 H 1 1.17 0.005 . 1 . . . . . . . . 5745 1 185 . 1 1 25 25 THR HG23 H 1 1.17 0.005 . 1 . . . . . . . . 5745 1 186 . 1 1 25 25 THR C C 13 172.6 0.02 . 1 . . . . . . . . 5745 1 187 . 1 1 26 26 TRP N N 15 126.9 0.02 . 1 . . . . . . . . 5745 1 188 . 1 1 26 26 TRP H H 1 8.76 0.005 . 1 . . . . . . . . 5745 1 189 . 1 1 26 26 TRP CA C 13 52.0 0.02 . 1 . . . . . . . . 5745 1 190 . 1 1 26 26 TRP HA H 1 6.12 0.005 . 1 . . . . . . . . 5745 1 191 . 1 1 26 26 TRP CB C 13 33.0 0.02 . 1 . . . . . . . . 5745 1 192 . 1 1 26 26 TRP HB2 H 1 2.93 0.005 . 2 . . . . . . . . 5745 1 193 . 1 1 26 26 TRP HB3 H 1 2.65 0.005 . 2 . . . . . . . . 5745 1 194 . 1 1 26 26 TRP C C 13 175.6 0.02 . 1 . . . . . . . . 5745 1 195 . 1 1 27 27 LEU N N 15 116.7 0.02 . 1 . . . . . . . . 5745 1 196 . 1 1 27 27 LEU H H 1 8.39 0.005 . 1 . . . . . . . . 5745 1 197 . 1 1 27 27 LEU CA C 13 54.1 0.02 . 1 . . . . . . . . 5745 1 198 . 1 1 27 27 LEU HA H 1 4.38 0.005 . 1 . . . . . . . . 5745 1 199 . 1 1 27 27 LEU CB C 13 44.7 0.02 . 1 . . . . . . . . 5745 1 200 . 1 1 27 27 LEU HB2 H 1 1.13 0.005 . 2 . . . . . . . . 5745 1 201 . 1 1 27 27 LEU HB3 H 1 0.69 0.005 . 2 . . . . . . . . 5745 1 202 . 1 1 27 27 LEU CG C 13 22.8 0.02 . 1 . . . . . . . . 5745 1 203 . 1 1 27 27 LEU HG H 1 -0.62 0.005 . 1 . . . . . . . . 5745 1 204 . 1 1 27 27 LEU HD11 H 1 -0.78 0.005 . 2 . . . . . . . . 5745 1 205 . 1 1 27 27 LEU HD12 H 1 -0.78 0.005 . 2 . . . . . . . . 5745 1 206 . 1 1 27 27 LEU HD13 H 1 -0.78 0.005 . 2 . . . . . . . . 5745 1 207 . 1 1 27 27 LEU HD21 H 1 0.66 0.005 . 2 . . . . . . . . 5745 1 208 . 1 1 27 27 LEU HD22 H 1 0.66 0.005 . 2 . . . . . . . . 5745 1 209 . 1 1 27 27 LEU HD23 H 1 0.66 0.005 . 2 . . . . . . . . 5745 1 210 . 1 1 27 27 LEU CD1 C 13 26.2 0.02 . 1 . . . . . . . . 5745 1 211 . 1 1 27 27 LEU CD2 C 13 26.2 0.02 . 1 . . . . . . . . 5745 1 212 . 1 1 27 27 LEU C C 13 174.0 0.02 . 1 . . . . . . . . 5745 1 213 . 1 1 28 28 ILE N N 15 120.9 0.02 . 1 . . . . . . . . 5745 1 214 . 1 1 28 28 ILE H H 1 7.84 0.005 . 1 . . . . . . . . 5745 1 215 . 1 1 28 28 ILE CA C 13 59.0 0.02 . 1 . . . . . . . . 5745 1 216 . 1 1 28 28 ILE HA H 1 4.95 0.005 . 1 . . . . . . . . 5745 1 217 . 1 1 28 28 ILE CB C 13 40.1 0.02 . 1 . . . . . . . . 5745 1 218 . 1 1 28 28 ILE HB H 1 1.28 0.005 . 1 . . . . . . . . 5745 1 219 . 1 1 28 28 ILE HG21 H 1 0.56 0.005 . 1 . . . . . . . . 5745 1 220 . 1 1 28 28 ILE HG22 H 1 0.56 0.005 . 1 . . . . . . . . 5745 1 221 . 1 1 28 28 ILE HG23 H 1 0.56 0.005 . 1 . . . . . . . . 5745 1 222 . 1 1 28 28 ILE CG2 C 13 17.7 0.02 . 1 . . . . . . . . 5745 1 223 . 1 1 28 28 ILE CG1 C 13 27.4 0.02 . 1 . . . . . . . . 5745 1 224 . 1 1 28 28 ILE HG12 H 1 1.16 0.005 . 2 . . . . . . . . 5745 1 225 . 1 1 28 28 ILE HG13 H 1 0.44 0.005 . 2 . . . . . . . . 5745 1 226 . 1 1 28 28 ILE HD11 H 1 0.66 0.005 . 1 . . . . . . . . 5745 1 227 . 1 1 28 28 ILE HD12 H 1 0.66 0.005 . 1 . . . . . . . . 5745 1 228 . 1 1 28 28 ILE HD13 H 1 0.66 0.005 . 1 . . . . . . . . 5745 1 229 . 1 1 28 28 ILE CD1 C 13 15.2 0.02 . 1 . . . . . . . . 5745 1 230 . 1 1 28 28 ILE C C 13 174.6 0.02 . 1 . . . . . . . . 5745 1 231 . 1 1 29 29 LEU N N 15 123.2 0.02 . 1 . . . . . . . . 5745 1 232 . 1 1 29 29 LEU H H 1 8.30 0.005 . 1 . . . . . . . . 5745 1 233 . 1 1 29 29 LEU CA C 13 52.9 0.02 . 1 . . . . . . . . 5745 1 234 . 1 1 29 29 LEU HA H 1 4.23 0.005 . 1 . . . . . . . . 5745 1 235 . 1 1 29 29 LEU CB C 13 42.9 0.02 . 1 . . . . . . . . 5745 1 236 . 1 1 29 29 LEU HB2 H 1 1.00 0.005 . 2 . . . . . . . . 5745 1 237 . 1 1 29 29 LEU HB3 H 1 0.16 0.005 . 2 . . . . . . . . 5745 1 238 . 1 1 29 29 LEU CG C 13 22.5 0.02 . 1 . . . . . . . . 5745 1 239 . 1 1 29 29 LEU HG H 1 -2.08 0.005 . 1 . . . . . . . . 5745 1 240 . 1 1 29 29 LEU HD11 H 1 -0.13 0.005 . 2 . . . . . . . . 5745 1 241 . 1 1 29 29 LEU HD12 H 1 -0.13 0.005 . 2 . . . . . . . . 5745 1 242 . 1 1 29 29 LEU HD13 H 1 -0.13 0.005 . 2 . . . . . . . . 5745 1 243 . 1 1 29 29 LEU HD21 H 1 -0.84 0.005 . 2 . . . . . . . . 5745 1 244 . 1 1 29 29 LEU HD22 H 1 -0.84 0.005 . 2 . . . . . . . . 5745 1 245 . 1 1 29 29 LEU HD23 H 1 -0.84 0.005 . 2 . . . . . . . . 5745 1 246 . 1 1 29 29 LEU CD1 C 13 24.6 0.02 . 1 . . . . . . . . 5745 1 247 . 1 1 29 29 LEU CD2 C 13 24.7 0.02 . 1 . . . . . . . . 5745 1 248 . 1 1 30 30 HIS N N 15 125.9 0.02 . 1 . . . . . . . . 5745 1 249 . 1 1 30 30 HIS H H 1 9.09 0.005 . 1 . . . . . . . . 5745 1 250 . 1 1 30 30 HIS CA C 13 57.0 0.02 . 1 . . . . . . . . 5745 1 251 . 1 1 30 30 HIS HA H 1 3.67 0.005 . 1 . . . . . . . . 5745 1 252 . 1 1 30 30 HIS CB C 13 27.9 0.02 . 1 . . . . . . . . 5745 1 253 . 1 1 30 30 HIS HB2 H 1 3.06 0.005 . 1 . . . . . . . . 5745 1 254 . 1 1 30 30 HIS HB3 H 1 3.06 0.005 . 1 . . . . . . . . 5745 1 255 . 1 1 30 30 HIS HD1 H 1 7.00 0.005 . 1 . . . . . . . . 5745 1 256 . 1 1 30 30 HIS C C 13 174.9 0.02 . 1 . . . . . . . . 5745 1 257 . 1 1 31 31 TYR N N 15 107.7 0.02 . 1 . . . . . . . . 5745 1 258 . 1 1 31 31 TYR H H 1 8.43 0.005 . 1 . . . . . . . . 5745 1 259 . 1 1 31 31 TYR CA C 13 59.8 0.02 . 1 . . . . . . . . 5745 1 260 . 1 1 31 31 TYR HA H 1 3.64 0.005 . 1 . . . . . . . . 5745 1 261 . 1 1 31 31 TYR CB C 13 36.0 0.02 . 1 . . . . . . . . 5745 1 262 . 1 1 31 31 TYR HB2 H 1 3.47 0.005 . 2 . . . . . . . . 5745 1 263 . 1 1 31 31 TYR HB3 H 1 3.17 0.005 . 2 . . . . . . . . 5745 1 264 . 1 1 31 31 TYR HD1 H 1 7.03 0.005 . 1 . . . . . . . . 5745 1 265 . 1 1 31 31 TYR HD2 H 1 7.03 0.005 . 1 . . . . . . . . 5745 1 266 . 1 1 31 31 TYR C C 13 173.4 0.02 . 1 . . . . . . . . 5745 1 267 . 1 1 32 32 LYS N N 15 122.5 0.02 . 1 . . . . . . . . 5745 1 268 . 1 1 32 32 LYS H H 1 8.23 0.005 . 1 . . . . . . . . 5745 1 269 . 1 1 32 32 LYS CA C 13 55.5 0.02 . 1 . . . . . . . . 5745 1 270 . 1 1 32 32 LYS HA H 1 3.63 0.005 . 1 . . . . . . . . 5745 1 271 . 1 1 32 32 LYS CB C 13 33.8 0.02 . 1 . . . . . . . . 5745 1 272 . 1 1 32 32 LYS HB2 H 1 1.60 0.005 . 1 . . . . . . . . 5745 1 273 . 1 1 32 32 LYS HB3 H 1 1.60 0.005 . 1 . . . . . . . . 5745 1 274 . 1 1 32 32 LYS CG C 13 23.9 0.02 . 1 . . . . . . . . 5745 1 275 . 1 1 32 32 LYS HG2 H 1 1.36 0.005 . 1 . . . . . . . . 5745 1 276 . 1 1 32 32 LYS HG3 H 1 1.36 0.005 . 1 . . . . . . . . 5745 1 277 . 1 1 32 32 LYS CD C 13 28.6 0.02 . 1 . . . . . . . . 5745 1 278 . 1 1 32 32 LYS HD2 H 1 1.54 0.005 . 1 . . . . . . . . 5745 1 279 . 1 1 32 32 LYS HD3 H 1 1.54 0.005 . 1 . . . . . . . . 5745 1 280 . 1 1 32 32 LYS HE2 H 1 3.04 0.005 . 1 . . . . . . . . 5745 1 281 . 1 1 32 32 LYS HE3 H 1 3.04 0.005 . 1 . . . . . . . . 5745 1 282 . 1 1 32 32 LYS C C 13 173.4 0.02 . 1 . . . . . . . . 5745 1 283 . 1 1 33 33 VAL N N 15 121.6 0.02 . 1 . . . . . . . . 5745 1 284 . 1 1 33 33 VAL H H 1 8.26 0.005 . 1 . . . . . . . . 5745 1 285 . 1 1 33 33 VAL CA C 13 61.4 0.02 . 1 . . . . . . . . 5745 1 286 . 1 1 33 33 VAL HA H 1 4.00 0.005 . 1 . . . . . . . . 5745 1 287 . 1 1 33 33 VAL CB C 13 32.2 0.02 . 1 . . . . . . . . 5745 1 288 . 1 1 33 33 VAL HB H 1 0.97 0.005 . 1 . . . . . . . . 5745 1 289 . 1 1 33 33 VAL HG11 H 1 0.50 0.005 . 2 . . . . . . . . 5745 1 290 . 1 1 33 33 VAL HG12 H 1 0.50 0.005 . 2 . . . . . . . . 5745 1 291 . 1 1 33 33 VAL HG13 H 1 0.50 0.005 . 2 . . . . . . . . 5745 1 292 . 1 1 33 33 VAL HG21 H 1 -0.04 0.005 . 2 . . . . . . . . 5745 1 293 . 1 1 33 33 VAL HG22 H 1 -0.04 0.005 . 2 . . . . . . . . 5745 1 294 . 1 1 33 33 VAL HG23 H 1 -0.04 0.005 . 2 . . . . . . . . 5745 1 295 . 1 1 33 33 VAL CG1 C 13 21.9 0.02 . 1 . . . . . . . . 5745 1 296 . 1 1 33 33 VAL CG2 C 13 22.1 0.02 . 1 . . . . . . . . 5745 1 297 . 1 1 33 33 VAL C C 13 173.4 0.02 . 1 . . . . . . . . 5745 1 298 . 1 1 34 34 TYR N N 15 120.6 0.02 . 1 . . . . . . . . 5745 1 299 . 1 1 34 34 TYR H H 1 8.88 0.005 . 1 . . . . . . . . 5745 1 300 . 1 1 34 34 TYR CA C 13 54.4 0.02 . 1 . . . . . . . . 5745 1 301 . 1 1 34 34 TYR HA H 1 4.81 0.005 . 1 . . . . . . . . 5745 1 302 . 1 1 34 34 TYR CB C 13 41.2 0.02 . 1 . . . . . . . . 5745 1 303 . 1 1 34 34 TYR HB2 H 1 2.34 0.005 . 2 . . . . . . . . 5745 1 304 . 1 1 34 34 TYR HB3 H 1 2.44 0.005 . 2 . . . . . . . . 5745 1 305 . 1 1 34 34 TYR HD1 H 1 7.27 0.005 . 1 . . . . . . . . 5745 1 306 . 1 1 34 34 TYR HD2 H 1 7.27 0.005 . 1 . . . . . . . . 5745 1 307 . 1 1 34 34 TYR C C 13 176.7 0.02 . 1 . . . . . . . . 5745 1 308 . 1 1 35 35 ASP N N 15 120.6 0.02 . 1 . . . . . . . . 5745 1 309 . 1 1 35 35 ASP H H 1 8.08 0.005 . 1 . . . . . . . . 5745 1 310 . 1 1 35 35 ASP CA C 13 46.9 0.02 . 1 . . . . . . . . 5745 1 311 . 1 1 35 35 ASP HA H 1 5.13 0.005 . 1 . . . . . . . . 5745 1 312 . 1 1 35 35 ASP CB C 13 41.3 0.02 . 1 . . . . . . . . 5745 1 313 . 1 1 35 35 ASP HB2 H 1 2.86 0.005 . 2 . . . . . . . . 5745 1 314 . 1 1 35 35 ASP HB3 H 1 2.54 0.005 . 2 . . . . . . . . 5745 1 315 . 1 1 35 35 ASP C C 13 176.4 0.02 . 1 . . . . . . . . 5745 1 316 . 1 1 36 36 LEU N N 15 119.9 0.02 . 1 . . . . . . . . 5745 1 317 . 1 1 36 36 LEU H H 1 7.79 0.005 . 1 . . . . . . . . 5745 1 318 . 1 1 36 36 LEU CA C 13 60.1 0.02 . 1 . . . . . . . . 5745 1 319 . 1 1 36 36 LEU HA H 1 4.81 0.005 . 1 . . . . . . . . 5745 1 320 . 1 1 36 36 LEU CB C 13 42.7 0.02 . 1 . . . . . . . . 5745 1 321 . 1 1 36 36 LEU HB2 H 1 2.34 0.005 . 2 . . . . . . . . 5745 1 322 . 1 1 36 36 LEU HB3 H 1 2.06 0.005 . 2 . . . . . . . . 5745 1 323 . 1 1 36 36 LEU CG C 13 26.8 0.02 . 1 . . . . . . . . 5745 1 324 . 1 1 36 36 LEU HG H 1 2.46 0.005 . 1 . . . . . . . . 5745 1 325 . 1 1 36 36 LEU HD11 H 1 1.23 0.005 . 2 . . . . . . . . 5745 1 326 . 1 1 36 36 LEU HD12 H 1 1.23 0.005 . 2 . . . . . . . . 5745 1 327 . 1 1 36 36 LEU HD13 H 1 1.23 0.005 . 2 . . . . . . . . 5745 1 328 . 1 1 36 36 LEU HD21 H 1 1.18 0.005 . 2 . . . . . . . . 5745 1 329 . 1 1 36 36 LEU HD22 H 1 1.18 0.005 . 2 . . . . . . . . 5745 1 330 . 1 1 36 36 LEU HD23 H 1 1.18 0.005 . 2 . . . . . . . . 5745 1 331 . 1 1 36 36 LEU CD1 C 13 25.6 0.02 . 1 . . . . . . . . 5745 1 332 . 1 1 36 36 LEU CD2 C 13 24.6 0.02 . 1 . . . . . . . . 5745 1 333 . 1 1 36 36 LEU C C 13 178.5 0.02 . 1 . . . . . . . . 5745 1 334 . 1 1 37 37 THR N N 15 113.0 0.02 . 1 . . . . . . . . 5745 1 335 . 1 1 37 37 THR H H 1 8.53 0.005 . 1 . . . . . . . . 5745 1 336 . 1 1 37 37 THR CA C 13 57.7 0.02 . 1 . . . . . . . . 5745 1 337 . 1 1 37 37 THR CB C 13 29.8 0.02 . 1 . . . . . . . . 5745 1 338 . 1 1 37 37 THR C C 13 177.2 0.02 . 1 . . . . . . . . 5745 1 339 . 1 1 38 38 LYS N N 15 118.6 0.02 . 1 . . . . . . . . 5745 1 340 . 1 1 38 38 LYS H H 1 8.24 0.005 . 1 . . . . . . . . 5745 1 341 . 1 1 38 38 LYS CA C 13 55.6 0.02 . 1 . . . . . . . . 5745 1 342 . 1 1 38 38 LYS HA H 1 4.32 0.005 . 1 . . . . . . . . 5745 1 343 . 1 1 38 38 LYS CB C 13 32.5 0.02 . 1 . . . . . . . . 5745 1 344 . 1 1 38 38 LYS HB2 H 1 1.81 0.005 . 1 . . . . . . . . 5745 1 345 . 1 1 38 38 LYS HB3 H 1 1.81 0.005 . 1 . . . . . . . . 5745 1 346 . 1 1 38 38 LYS CG C 13 24.7 0.02 . 1 . . . . . . . . 5745 1 347 . 1 1 38 38 LYS HG2 H 1 1.39 0.005 . 1 . . . . . . . . 5745 1 348 . 1 1 38 38 LYS HG3 H 1 1.39 0.005 . 1 . . . . . . . . 5745 1 349 . 1 1 38 38 LYS CD C 13 28.6 0.02 . 1 . . . . . . . . 5745 1 350 . 1 1 38 38 LYS HD2 H 1 1.65 0.005 . 1 . . . . . . . . 5745 1 351 . 1 1 38 38 LYS HD3 H 1 1.65 0.005 . 1 . . . . . . . . 5745 1 352 . 1 1 38 38 LYS CE C 13 41.8 0.02 . 1 . . . . . . . . 5745 1 353 . 1 1 38 38 LYS HE2 H 1 2.96 0.005 . 1 . . . . . . . . 5745 1 354 . 1 1 38 38 LYS HE3 H 1 2.96 0.005 . 1 . . . . . . . . 5745 1 355 . 1 1 38 38 LYS C C 13 177.9 0.02 . 1 . . . . . . . . 5745 1 356 . 1 1 39 39 PHE N N 15 119.8 0.02 . 1 . . . . . . . . 5745 1 357 . 1 1 39 39 PHE H H 1 8.89 0.005 . 1 . . . . . . . . 5745 1 358 . 1 1 39 39 PHE CA C 13 64.3 0.02 . 1 . . . . . . . . 5745 1 359 . 1 1 39 39 PHE HA H 1 6.90 0.005 . 1 . . . . . . . . 5745 1 360 . 1 1 39 39 PHE CB C 13 21.4 0.02 . 1 . . . . . . . . 5745 1 361 . 1 1 39 39 PHE HB2 H 1 6.96 0.005 . 2 . . . . . . . . 5745 1 362 . 1 1 39 39 PHE HB3 H 1 1.04 0.005 . 2 . . . . . . . . 5745 1 363 . 1 1 39 39 PHE HD1 H 1 6.91 0.005 . 1 . . . . . . . . 5745 1 364 . 1 1 39 39 PHE HD2 H 1 6.91 0.005 . 1 . . . . . . . . 5745 1 365 . 1 1 40 40 LEU N N 15 119.7 0.02 . 1 . . . . . . . . 5745 1 366 . 1 1 40 40 LEU H H 1 8.65 0.005 . 1 . . . . . . . . 5745 1 367 . 1 1 40 40 LEU CA C 13 52.4 0.02 . 1 . . . . . . . . 5745 1 368 . 1 1 40 40 LEU HA H 1 4.23 0.005 . 1 . . . . . . . . 5745 1 369 . 1 1 40 40 LEU CB C 13 41.9 0.02 . 1 . . . . . . . . 5745 1 370 . 1 1 40 40 LEU HB2 H 1 1.63 0.005 . 2 . . . . . . . . 5745 1 371 . 1 1 40 40 LEU HB3 H 1 1.00 0.005 . 2 . . . . . . . . 5745 1 372 . 1 1 40 40 LEU CG C 13 26.9 0.02 . 1 . . . . . . . . 5745 1 373 . 1 1 40 40 LEU HG H 1 0.88 0.005 . 1 . . . . . . . . 5745 1 374 . 1 1 40 40 LEU HD11 H 1 -0.13 0.005 . 2 . . . . . . . . 5745 1 375 . 1 1 40 40 LEU HD12 H 1 -0.13 0.005 . 2 . . . . . . . . 5745 1 376 . 1 1 40 40 LEU HD13 H 1 -0.13 0.005 . 2 . . . . . . . . 5745 1 377 . 1 1 40 40 LEU HD21 H 1 -0.60 0.005 . 2 . . . . . . . . 5745 1 378 . 1 1 40 40 LEU HD22 H 1 -0.60 0.005 . 2 . . . . . . . . 5745 1 379 . 1 1 40 40 LEU HD23 H 1 -0.60 0.005 . 2 . . . . . . . . 5745 1 380 . 1 1 40 40 LEU CD1 C 13 26.4 0.02 . 1 . . . . . . . . 5745 1 381 . 1 1 40 40 LEU CD2 C 13 23.9 0.02 . 1 . . . . . . . . 5745 1 382 . 1 1 44 44 PRO N N 15 120.0 0.02 . 1 . . . . . . . . 5745 1 383 . 1 1 44 44 PRO CD C 13 50.0 0.02 . 1 . . . . . . . . 5745 1 384 . 1 1 44 44 PRO CA C 13 64.2 0.02 . 1 . . . . . . . . 5745 1 385 . 1 1 44 44 PRO HA H 1 4.04 0.005 . 1 . . . . . . . . 5745 1 386 . 1 1 44 44 PRO CB C 13 31.1 0.02 . 1 . . . . . . . . 5745 1 387 . 1 1 44 44 PRO HB2 H 1 0.64 0.005 . 2 . . . . . . . . 5745 1 388 . 1 1 44 44 PRO HB3 H 1 -3.48 0.005 . 2 . . . . . . . . 5745 1 389 . 1 1 44 44 PRO CG C 13 27.7 0.02 . 1 . . . . . . . . 5745 1 390 . 1 1 44 44 PRO HG2 H 1 1.23 0.005 . 2 . . . . . . . . 5745 1 391 . 1 1 44 44 PRO HG3 H 1 -0.58 0.005 . 2 . . . . . . . . 5745 1 392 . 1 1 44 44 PRO HD2 H 1 4.28 0.005 . 2 . . . . . . . . 5745 1 393 . 1 1 44 44 PRO HD3 H 1 0.28 0.005 . 2 . . . . . . . . 5745 1 394 . 1 1 46 46 GLY N N 15 113.0 0.02 . 1 . . . . . . . . 5745 1 395 . 1 1 46 46 GLY H H 1 10.47 0.005 . 1 . . . . . . . . 5745 1 396 . 1 1 46 46 GLY CA C 13 46.3 0.02 . 1 . . . . . . . . 5745 1 397 . 1 1 46 46 GLY HA2 H 1 6.06 0.005 . 2 . . . . . . . . 5745 1 398 . 1 1 46 46 GLY HA3 H 1 5.74 0.005 . 2 . . . . . . . . 5745 1 399 . 1 1 46 46 GLY C C 13 177.2 0.02 . 1 . . . . . . . . 5745 1 400 . 1 1 47 47 GLU N N 15 121.6 0.02 . 1 . . . . . . . . 5745 1 401 . 1 1 47 47 GLU H H 1 9.98 0.005 . 1 . . . . . . . . 5745 1 402 . 1 1 47 47 GLU CA C 13 59.1 0.02 . 1 . . . . . . . . 5745 1 403 . 1 1 47 47 GLU HA H 1 5.84 0.005 . 1 . . . . . . . . 5745 1 404 . 1 1 47 47 GLU CB C 13 31.6 0.02 . 1 . . . . . . . . 5745 1 405 . 1 1 47 47 GLU HB2 H 1 2.77 0.005 . 2 . . . . . . . . 5745 1 406 . 1 1 47 47 GLU HB3 H 1 2.87 0.005 . 2 . . . . . . . . 5745 1 407 . 1 1 47 47 GLU CG C 13 36.5 0.02 . 1 . . . . . . . . 5745 1 408 . 1 1 47 47 GLU HG2 H 1 2.86 0.005 . 1 . . . . . . . . 5745 1 409 . 1 1 47 47 GLU HG3 H 1 2.86 0.005 . 1 . . . . . . . . 5745 1 410 . 1 1 47 47 GLU C C 13 179.3 0.02 . 1 . . . . . . . . 5745 1 411 . 1 1 48 48 GLU N N 15 124.6 0.02 . 1 . . . . . . . . 5745 1 412 . 1 1 48 48 GLU H H 1 9.58 0.005 . 1 . . . . . . . . 5745 1 413 . 1 1 48 48 GLU CA C 13 61.7 0.02 . 1 . . . . . . . . 5745 1 414 . 1 1 48 48 GLU HA H 1 4.21 0.005 . 1 . . . . . . . . 5745 1 415 . 1 1 48 48 GLU CB C 13 28.9 0.02 . 1 . . . . . . . . 5745 1 416 . 1 1 48 48 GLU HB2 H 1 2.48 0.005 . 2 . . . . . . . . 5745 1 417 . 1 1 48 48 GLU HB3 H 1 2.32 0.005 . 2 . . . . . . . . 5745 1 418 . 1 1 48 48 GLU CG C 13 36.7 0.02 . 1 . . . . . . . . 5745 1 419 . 1 1 48 48 GLU HG2 H 1 2.59 0.005 . 1 . . . . . . . . 5745 1 420 . 1 1 48 48 GLU HG3 H 1 2.59 0.005 . 1 . . . . . . . . 5745 1 421 . 1 1 48 48 GLU C C 13 179.4 0.02 . 1 . . . . . . . . 5745 1 422 . 1 1 49 49 VAL N N 15 113.0 0.02 . 1 . . . . . . . . 5745 1 423 . 1 1 49 49 VAL H H 1 9.30 0.005 . 1 . . . . . . . . 5745 1 424 . 1 1 49 49 VAL CA C 13 63.9 0.02 . 1 . . . . . . . . 5745 1 425 . 1 1 49 49 VAL HA H 1 4.03 0.005 . 1 . . . . . . . . 5745 1 426 . 1 1 49 49 VAL CB C 13 31.1 0.02 . 1 . . . . . . . . 5745 1 427 . 1 1 49 49 VAL HB H 1 2.17 0.005 . 1 . . . . . . . . 5745 1 428 . 1 1 49 49 VAL HG11 H 1 1.56 0.005 . 2 . . . . . . . . 5745 1 429 . 1 1 49 49 VAL HG12 H 1 1.56 0.005 . 2 . . . . . . . . 5745 1 430 . 1 1 49 49 VAL HG13 H 1 1.56 0.005 . 2 . . . . . . . . 5745 1 431 . 1 1 49 49 VAL HG21 H 1 1.47 0.005 . 2 . . . . . . . . 5745 1 432 . 1 1 49 49 VAL HG22 H 1 1.47 0.005 . 2 . . . . . . . . 5745 1 433 . 1 1 49 49 VAL HG23 H 1 1.47 0.005 . 2 . . . . . . . . 5745 1 434 . 1 1 49 49 VAL CG1 C 13 22.1 0.02 . 1 . . . . . . . . 5745 1 435 . 1 1 49 49 VAL CG2 C 13 21.3 0.02 . 1 . . . . . . . . 5745 1 436 . 1 1 49 49 VAL C C 13 176.8 0.02 . 1 . . . . . . . . 5745 1 437 . 1 1 50 50 LEU N N 15 116.9 0.02 . 1 . . . . . . . . 5745 1 438 . 1 1 50 50 LEU H H 1 7.29 0.005 . 1 . . . . . . . . 5745 1 439 . 1 1 50 50 LEU CA C 13 55.9 0.02 . 1 . . . . . . . . 5745 1 440 . 1 1 50 50 LEU HA H 1 3.04 0.005 . 1 . . . . . . . . 5745 1 441 . 1 1 50 50 LEU CB C 13 41.6 0.02 . 1 . . . . . . . . 5745 1 442 . 1 1 50 50 LEU HB2 H 1 2.68 0.005 . 2 . . . . . . . . 5745 1 443 . 1 1 50 50 LEU HB3 H 1 0.73 0.005 . 2 . . . . . . . . 5745 1 444 . 1 1 50 50 LEU CG C 13 29.4 0.02 . 1 . . . . . . . . 5745 1 445 . 1 1 50 50 LEU HG H 1 2.66 0.005 . 1 . . . . . . . . 5745 1 446 . 1 1 50 50 LEU HD11 H 1 3.62 0.005 . 2 . . . . . . . . 5745 1 447 . 1 1 50 50 LEU HD12 H 1 3.62 0.005 . 2 . . . . . . . . 5745 1 448 . 1 1 50 50 LEU HD13 H 1 3.62 0.005 . 2 . . . . . . . . 5745 1 449 . 1 1 50 50 LEU HD21 H 1 -2.58 0.005 . 2 . . . . . . . . 5745 1 450 . 1 1 50 50 LEU HD22 H 1 -2.58 0.005 . 2 . . . . . . . . 5745 1 451 . 1 1 50 50 LEU HD23 H 1 -2.58 0.005 . 2 . . . . . . . . 5745 1 452 . 1 1 50 50 LEU CD1 C 13 26.7 0.02 . 1 . . . . . . . . 5745 1 453 . 1 1 50 50 LEU CD2 C 13 19.6 0.02 . 1 . . . . . . . . 5745 1 454 . 1 1 50 50 LEU C C 13 175.1 0.02 . 1 . . . . . . . . 5745 1 455 . 1 1 51 51 ARG N N 15 119.3 0.02 . 1 . . . . . . . . 5745 1 456 . 1 1 51 51 ARG H H 1 8.38 0.005 . 1 . . . . . . . . 5745 1 457 . 1 1 51 51 ARG CA C 13 54.6 0.02 . 1 . . . . . . . . 5745 1 458 . 1 1 51 51 ARG HA H 1 3.78 0.005 . 1 . . . . . . . . 5745 1 459 . 1 1 51 51 ARG CB C 13 28.4 0.02 . 1 . . . . . . . . 5745 1 460 . 1 1 51 51 ARG HB2 H 1 1.98 0.005 . 1 . . . . . . . . 5745 1 461 . 1 1 51 51 ARG HB3 H 1 1.98 0.005 . 1 . . . . . . . . 5745 1 462 . 1 1 51 51 ARG CG C 13 24.4 0.02 . 1 . . . . . . . . 5745 1 463 . 1 1 51 51 ARG HG2 H 1 1.99 0.005 . 2 . . . . . . . . 5745 1 464 . 1 1 51 51 ARG HG3 H 1 1.70 0.005 . 2 . . . . . . . . 5745 1 465 . 1 1 51 51 ARG CD C 13 41.7 0.02 . 1 . . . . . . . . 5745 1 466 . 1 1 51 51 ARG HD2 H 1 3.29 0.005 . 1 . . . . . . . . 5745 1 467 . 1 1 51 51 ARG HD3 H 1 3.29 0.005 . 1 . . . . . . . . 5745 1 468 . 1 1 52 52 GLU N N 15 117.2 0.02 . 1 . . . . . . . . 5745 1 469 . 1 1 52 52 GLU H H 1 8.10 0.005 . 1 . . . . . . . . 5745 1 470 . 1 1 52 52 GLU CA C 13 58.5 0.02 . 1 . . . . . . . . 5745 1 471 . 1 1 52 52 GLU HA H 1 3.91 0.005 . 1 . . . . . . . . 5745 1 472 . 1 1 52 52 GLU CB C 13 29.5 0.02 . 1 . . . . . . . . 5745 1 473 . 1 1 52 52 GLU HB2 H 1 1.82 0.005 . 2 . . . . . . . . 5745 1 474 . 1 1 52 52 GLU HB3 H 1 1.55 0.005 . 2 . . . . . . . . 5745 1 475 . 1 1 52 52 GLU HG2 H 1 3.04 0.005 . 2 . . . . . . . . 5745 1 476 . 1 1 52 52 GLU HG3 H 1 2.95 0.005 . 2 . . . . . . . . 5745 1 477 . 1 1 52 52 GLU C C 13 177.0 0.02 . 1 . . . . . . . . 5745 1 478 . 1 1 53 53 GLN N N 15 113.5 0.02 . 1 . . . . . . . . 5745 1 479 . 1 1 53 53 GLN H H 1 6.54 0.005 . 1 . . . . . . . . 5745 1 480 . 1 1 53 53 GLN CA C 13 52.8 0.02 . 1 . . . . . . . . 5745 1 481 . 1 1 53 53 GLN HA H 1 4.08 0.005 . 1 . . . . . . . . 5745 1 482 . 1 1 53 53 GLN CB C 13 28.7 0.02 . 1 . . . . . . . . 5745 1 483 . 1 1 53 53 GLN HB2 H 1 0.76 0.005 . 2 . . . . . . . . 5745 1 484 . 1 1 53 53 GLN HB3 H 1 1.70 0.005 . 2 . . . . . . . . 5745 1 485 . 1 1 53 53 GLN CG C 13 32.5 0.02 . 1 . . . . . . . . 5745 1 486 . 1 1 53 53 GLN HG2 H 1 1.93 0.005 . 2 . . . . . . . . 5745 1 487 . 1 1 53 53 GLN HG3 H 1 1.27 0.005 . 2 . . . . . . . . 5745 1 488 . 1 1 53 53 GLN C C 13 174.4 0.02 . 1 . . . . . . . . 5745 1 489 . 1 1 54 54 ALA N N 15 121.6 0.02 . 1 . . . . . . . . 5745 1 490 . 1 1 54 54 ALA H H 1 6.83 0.005 . 1 . . . . . . . . 5745 1 491 . 1 1 54 54 ALA CA C 13 52.9 0.02 . 1 . . . . . . . . 5745 1 492 . 1 1 54 54 ALA HA H 1 3.71 0.005 . 1 . . . . . . . . 5745 1 493 . 1 1 54 54 ALA HB1 H 1 1.38 0.005 . 1 . . . . . . . . 5745 1 494 . 1 1 54 54 ALA HB2 H 1 1.38 0.005 . 1 . . . . . . . . 5745 1 495 . 1 1 54 54 ALA HB3 H 1 1.38 0.005 . 1 . . . . . . . . 5745 1 496 . 1 1 54 54 ALA CB C 13 20.0 0.02 . 1 . . . . . . . . 5745 1 497 . 1 1 54 54 ALA C C 13 177.6 0.02 . 1 . . . . . . . . 5745 1 498 . 1 1 55 55 GLY N N 15 111.1 0.02 . 1 . . . . . . . . 5745 1 499 . 1 1 55 55 GLY H H 1 9.30 0.005 . 1 . . . . . . . . 5745 1 500 . 1 1 55 55 GLY CA C 13 44.9 0.02 . 1 . . . . . . . . 5745 1 501 . 1 1 55 55 GLY HA2 H 1 3.85 0.005 . 2 . . . . . . . . 5745 1 502 . 1 1 55 55 GLY HA3 H 1 3.50 0.005 . 2 . . . . . . . . 5745 1 503 . 1 1 55 55 GLY C C 13 172.7 0.02 . 1 . . . . . . . . 5745 1 504 . 1 1 56 56 GLY N N 15 104.9 0.02 . 1 . . . . . . . . 5745 1 505 . 1 1 56 56 GLY H H 1 7.24 0.005 . 1 . . . . . . . . 5745 1 506 . 1 1 56 56 GLY CA C 13 43.9 0.02 . 1 . . . . . . . . 5745 1 507 . 1 1 56 56 GLY HA2 H 1 4.09 0.005 . 2 . . . . . . . . 5745 1 508 . 1 1 56 56 GLY HA3 H 1 3.52 0.005 . 2 . . . . . . . . 5745 1 509 . 1 1 56 56 GLY C C 13 171.5 0.02 . 1 . . . . . . . . 5745 1 510 . 1 1 57 57 ASP N N 15 117.9 0.02 . 1 . . . . . . . . 5745 1 511 . 1 1 57 57 ASP H H 1 8.33 0.005 . 1 . . . . . . . . 5745 1 512 . 1 1 57 57 ASP CA C 13 53.7 0.02 . 1 . . . . . . . . 5745 1 513 . 1 1 57 57 ASP HA H 1 4.70 0.005 . 1 . . . . . . . . 5745 1 514 . 1 1 57 57 ASP CB C 13 42.4 0.02 . 1 . . . . . . . . 5745 1 515 . 1 1 57 57 ASP HB2 H 1 2.55 0.005 . 2 . . . . . . . . 5745 1 516 . 1 1 57 57 ASP HB3 H 1 2.14 0.005 . 2 . . . . . . . . 5745 1 517 . 1 1 57 57 ASP C C 13 175.5 0.02 . 1 . . . . . . . . 5745 1 518 . 1 1 58 58 ALA N N 15 129.2 0.02 . 1 . . . . . . . . 5745 1 519 . 1 1 58 58 ALA H H 1 8.29 0.005 . 1 . . . . . . . . 5745 1 520 . 1 1 58 58 ALA CA C 13 49.5 0.02 . 1 . . . . . . . . 5745 1 521 . 1 1 58 58 ALA HA H 1 4.33 0.005 . 1 . . . . . . . . 5745 1 522 . 1 1 58 58 ALA HB1 H 1 0.05 0.005 . 1 . . . . . . . . 5745 1 523 . 1 1 58 58 ALA HB2 H 1 0.05 0.005 . 1 . . . . . . . . 5745 1 524 . 1 1 58 58 ALA HB3 H 1 0.05 0.005 . 1 . . . . . . . . 5745 1 525 . 1 1 58 58 ALA CB C 13 19.7 0.02 . 1 . . . . . . . . 5745 1 526 . 1 1 58 58 ALA C C 13 175.6 0.02 . 1 . . . . . . . . 5745 1 527 . 1 1 59 59 THR N N 15 117.6 0.02 . 1 . . . . . . . . 5745 1 528 . 1 1 59 59 THR H H 1 7.55 0.005 . 1 . . . . . . . . 5745 1 529 . 1 1 59 59 THR CA C 13 68.8 0.02 . 1 . . . . . . . . 5745 1 530 . 1 1 59 59 THR HA H 1 2.82 0.005 . 1 . . . . . . . . 5745 1 531 . 1 1 59 59 THR CB C 13 68.2 0.02 . 1 . . . . . . . . 5745 1 532 . 1 1 59 59 THR HB H 1 3.79 0.005 . 1 . . . . . . . . 5745 1 533 . 1 1 59 59 THR HG21 H 1 0.34 0.005 . 1 . . . . . . . . 5745 1 534 . 1 1 59 59 THR HG22 H 1 0.34 0.005 . 1 . . . . . . . . 5745 1 535 . 1 1 59 59 THR HG23 H 1 0.34 0.005 . 1 . . . . . . . . 5745 1 536 . 1 1 60 60 GLU N N 15 114.8 0.02 . 1 . . . . . . . . 5745 1 537 . 1 1 60 60 GLU H H 1 7.99 0.005 . 1 . . . . . . . . 5745 1 538 . 1 1 60 60 GLU CA C 13 59.6 0.02 . 1 . . . . . . . . 5745 1 539 . 1 1 60 60 GLU HA H 1 4.27 0.005 . 1 . . . . . . . . 5745 1 540 . 1 1 60 60 GLU CB C 13 29.0 0.02 . 1 . . . . . . . . 5745 1 541 . 1 1 60 60 GLU HB2 H 1 2.29 0.005 . 2 . . . . . . . . 5745 1 542 . 1 1 60 60 GLU HB3 H 1 2.19 0.005 . 2 . . . . . . . . 5745 1 543 . 1 1 60 60 GLU CG C 13 35.5 0.02 . 1 . . . . . . . . 5745 1 544 . 1 1 60 60 GLU HG2 H 1 2.56 0.005 . 2 . . . . . . . . 5745 1 545 . 1 1 60 60 GLU HG3 H 1 2.44 0.005 . 2 . . . . . . . . 5745 1 546 . 1 1 61 61 ASN N N 15 116.7 0.02 . 1 . . . . . . . . 5745 1 547 . 1 1 61 61 ASN H H 1 7.58 0.005 . 1 . . . . . . . . 5745 1 548 . 1 1 61 61 ASN CA C 13 55.4 0.02 . 1 . . . . . . . . 5745 1 549 . 1 1 61 61 ASN HA H 1 4.18 0.005 . 1 . . . . . . . . 5745 1 550 . 1 1 61 61 ASN CB C 13 37.7 0.02 . 1 . . . . . . . . 5745 1 551 . 1 1 61 61 ASN HB2 H 1 2.04 0.005 . 2 . . . . . . . . 5745 1 552 . 1 1 61 61 ASN HB3 H 1 1.60 0.005 . 2 . . . . . . . . 5745 1 553 . 1 1 61 61 ASN C C 13 177.0 0.02 . 1 . . . . . . . . 5745 1 554 . 1 1 62 62 PHE N N 15 118.6 0.02 . 1 . . . . . . . . 5745 1 555 . 1 1 62 62 PHE H H 1 7.81 0.005 . 1 . . . . . . . . 5745 1 556 . 1 1 62 62 PHE CA C 13 61.8 0.02 . 1 . . . . . . . . 5745 1 557 . 1 1 62 62 PHE HA H 1 3.06 0.005 . 1 . . . . . . . . 5745 1 558 . 1 1 62 62 PHE CB C 13 40.2 0.02 . 1 . . . . . . . . 5745 1 559 . 1 1 62 62 PHE HB2 H 1 2.73 0.005 . 2 . . . . . . . . 5745 1 560 . 1 1 62 62 PHE HB3 H 1 0.77 0.005 . 2 . . . . . . . . 5745 1 561 . 1 1 62 62 PHE C C 13 179.7 0.02 . 1 . . . . . . . . 5745 1 562 . 1 1 63 63 GLU N N 15 120.6 0.02 . 1 . . . . . . . . 5745 1 563 . 1 1 63 63 GLU H H 1 8.76 0.005 . 1 . . . . . . . . 5745 1 564 . 1 1 63 63 GLU CA C 13 58.9 0.02 . 1 . . . . . . . . 5745 1 565 . 1 1 63 63 GLU HA H 1 5.36 0.005 . 1 . . . . . . . . 5745 1 566 . 1 1 63 63 GLU CB C 13 29.4 0.02 . 1 . . . . . . . . 5745 1 567 . 1 1 63 63 GLU HB2 H 1 2.72 0.005 . 2 . . . . . . . . 5745 1 568 . 1 1 63 63 GLU HB3 H 1 2.34 0.005 . 2 . . . . . . . . 5745 1 569 . 1 1 63 63 GLU CG C 13 35.5 0.02 . 1 . . . . . . . . 5745 1 570 . 1 1 63 63 GLU HG2 H 1 3.05 0.005 . 2 . . . . . . . . 5745 1 571 . 1 1 63 63 GLU HG3 H 1 2.97 0.005 . 2 . . . . . . . . 5745 1 572 . 1 1 63 63 GLU C C 13 180.2 0.02 . 1 . . . . . . . . 5745 1 573 . 1 1 64 64 ASP N N 15 122.0 0.02 . 1 . . . . . . . . 5745 1 574 . 1 1 64 64 ASP H H 1 8.80 0.005 . 1 . . . . . . . . 5745 1 575 . 1 1 64 64 ASP CA C 13 57.2 0.02 . 1 . . . . . . . . 5745 1 576 . 1 1 64 64 ASP HA H 1 4.79 0.005 . 1 . . . . . . . . 5745 1 577 . 1 1 64 64 ASP CB C 13 41.7 0.02 . 1 . . . . . . . . 5745 1 578 . 1 1 64 64 ASP HB2 H 1 2.94 0.005 . 2 . . . . . . . . 5745 1 579 . 1 1 64 64 ASP HB3 H 1 2.77 0.005 . 2 . . . . . . . . 5745 1 580 . 1 1 64 64 ASP C C 13 178.5 0.02 . 1 . . . . . . . . 5745 1 581 . 1 1 65 65 VAL N N 15 116.5 0.02 . 1 . . . . . . . . 5745 1 582 . 1 1 65 65 VAL H H 1 8.03 0.005 . 1 . . . . . . . . 5745 1 583 . 1 1 65 65 VAL CA C 13 65.1 0.02 . 1 . . . . . . . . 5745 1 584 . 1 1 65 65 VAL HA H 1 4.35 0.005 . 1 . . . . . . . . 5745 1 585 . 1 1 65 65 VAL CB C 13 33.8 0.02 . 1 . . . . . . . . 5745 1 586 . 1 1 65 65 VAL HB H 1 4.56 0.005 . 1 . . . . . . . . 5745 1 587 . 1 1 65 65 VAL HG11 H 1 2.78 0.005 . 2 . . . . . . . . 5745 1 588 . 1 1 65 65 VAL HG12 H 1 2.78 0.005 . 2 . . . . . . . . 5745 1 589 . 1 1 65 65 VAL HG13 H 1 2.78 0.005 . 2 . . . . . . . . 5745 1 590 . 1 1 65 65 VAL HG21 H 1 1.52 0.005 . 2 . . . . . . . . 5745 1 591 . 1 1 65 65 VAL HG22 H 1 1.52 0.005 . 2 . . . . . . . . 5745 1 592 . 1 1 65 65 VAL HG23 H 1 1.52 0.005 . 2 . . . . . . . . 5745 1 593 . 1 1 65 65 VAL CG1 C 13 23.2 0.02 . 1 . . . . . . . . 5745 1 594 . 1 1 65 65 VAL CG2 C 13 23.0 0.02 . 1 . . . . . . . . 5745 1 595 . 1 1 65 65 VAL C C 13 177.8 0.02 . 1 . . . . . . . . 5745 1 596 . 1 1 66 66 GLY N N 15 109.5 0.02 . 1 . . . . . . . . 5745 1 597 . 1 1 66 66 GLY H H 1 8.94 0.005 . 1 . . . . . . . . 5745 1 598 . 1 1 66 66 GLY CA C 13 47.6 0.02 . 1 . . . . . . . . 5745 1 599 . 1 1 66 66 GLY HA2 H 1 5.13 0.005 . 2 . . . . . . . . 5745 1 600 . 1 1 66 66 GLY HA3 H 1 4.85 0.005 . 2 . . . . . . . . 5745 1 601 . 1 1 66 66 GLY C C 13 176.9 0.02 . 1 . . . . . . . . 5745 1 602 . 1 1 67 67 HIS N N 15 120.4 0.02 . 1 . . . . . . . . 5745 1 603 . 1 1 67 67 HIS H H 1 11.36 0.005 . 1 . . . . . . . . 5745 1 604 . 1 1 67 67 HIS CA C 13 80.2 0.02 . 1 . . . . . . . . 5745 1 605 . 1 1 67 67 HIS HA H 1 7.37 0.005 . 1 . . . . . . . . 5745 1 606 . 1 1 67 67 HIS CB C 13 18.8 0.02 . 1 . . . . . . . . 5745 1 607 . 1 1 67 67 HIS HB2 H 1 10.22 0.005 . 2 . . . . . . . . 5745 1 608 . 1 1 67 67 HIS HB3 H 1 9.93 0.005 . 2 . . . . . . . . 5745 1 609 . 1 1 67 67 HIS C C 13 178.3 0.02 . 1 . . . . . . . . 5745 1 610 . 1 1 68 68 SER N N 15 126.3 0.02 . 1 . . . . . . . . 5745 1 611 . 1 1 68 68 SER H H 1 11.70 0.005 . 1 . . . . . . . . 5745 1 612 . 1 1 68 68 SER CA C 13 59.0 0.02 . 1 . . . . . . . . 5745 1 613 . 1 1 68 68 SER HA H 1 4.93 0.005 . 1 . . . . . . . . 5745 1 614 . 1 1 68 68 SER CB C 13 65.2 0.02 . 1 . . . . . . . . 5745 1 615 . 1 1 68 68 SER HB2 H 1 4.49 0.005 . 2 . . . . . . . . 5745 1 616 . 1 1 68 68 SER HB3 H 1 4.19 0.005 . 2 . . . . . . . . 5745 1 617 . 1 1 68 68 SER C C 13 176.4 0.02 . 1 . . . . . . . . 5745 1 618 . 1 1 69 69 THR N N 15 117.4 0.02 . 1 . . . . . . . . 5745 1 619 . 1 1 69 69 THR H H 1 9.28 0.005 . 1 . . . . . . . . 5745 1 620 . 1 1 69 69 THR CA C 13 66.6 0.02 . 1 . . . . . . . . 5745 1 621 . 1 1 69 69 THR HA H 1 4.46 0.005 . 1 . . . . . . . . 5745 1 622 . 1 1 69 69 THR CB C 13 68.3 0.02 . 1 . . . . . . . . 5745 1 623 . 1 1 69 69 THR HB H 1 4.45 0.005 . 1 . . . . . . . . 5745 1 624 . 1 1 69 69 THR HG21 H 1 1.54 0.005 . 1 . . . . . . . . 5745 1 625 . 1 1 69 69 THR HG22 H 1 1.54 0.005 . 1 . . . . . . . . 5745 1 626 . 1 1 69 69 THR HG23 H 1 1.54 0.005 . 1 . . . . . . . . 5745 1 627 . 1 1 69 69 THR CG2 C 13 22.3 0.02 . 1 . . . . . . . . 5745 1 628 . 1 1 69 69 THR C C 13 177.2 0.02 . 1 . . . . . . . . 5745 1 629 . 1 1 70 70 ASP N N 15 122.3 0.02 . 1 . . . . . . . . 5745 1 630 . 1 1 70 70 ASP H H 1 8.28 0.005 . 1 . . . . . . . . 5745 1 631 . 1 1 70 70 ASP CA C 13 57.7 0.02 . 1 . . . . . . . . 5745 1 632 . 1 1 70 70 ASP HA H 1 4.44 0.005 . 1 . . . . . . . . 5745 1 633 . 1 1 70 70 ASP CB C 13 39.9 0.02 . 1 . . . . . . . . 5745 1 634 . 1 1 70 70 ASP HB2 H 1 2.54 0.005 . 2 . . . . . . . . 5745 1 635 . 1 1 70 70 ASP HB3 H 1 2.45 0.005 . 2 . . . . . . . . 5745 1 636 . 1 1 70 70 ASP C C 13 179.1 0.02 . 1 . . . . . . . . 5745 1 637 . 1 1 71 71 ALA N N 15 125.0 0.02 . 1 . . . . . . . . 5745 1 638 . 1 1 71 71 ALA H H 1 8.81 0.005 . 1 . . . . . . . . 5745 1 639 . 1 1 71 71 ALA CA C 13 55.8 0.02 . 1 . . . . . . . . 5745 1 640 . 1 1 71 71 ALA HA H 1 4.07 0.005 . 1 . . . . . . . . 5745 1 641 . 1 1 71 71 ALA HB1 H 1 2.45 0.005 . 1 . . . . . . . . 5745 1 642 . 1 1 71 71 ALA HB2 H 1 2.45 0.005 . 1 . . . . . . . . 5745 1 643 . 1 1 71 71 ALA HB3 H 1 2.45 0.005 . 1 . . . . . . . . 5745 1 644 . 1 1 71 71 ALA CB C 13 20.2 0.02 . 1 . . . . . . . . 5745 1 645 . 1 1 71 71 ALA C C 13 180.9 0.02 . 1 . . . . . . . . 5745 1 646 . 1 1 72 72 ARG N N 15 119.9 0.02 . 1 . . . . . . . . 5745 1 647 . 1 1 72 72 ARG H H 1 9.29 0.005 . 1 . . . . . . . . 5745 1 648 . 1 1 72 72 ARG CA C 13 60.4 0.02 . 1 . . . . . . . . 5745 1 649 . 1 1 72 72 ARG HA H 1 4.67 0.005 . 1 . . . . . . . . 5745 1 650 . 1 1 72 72 ARG CB C 13 30.7 0.02 . 1 . . . . . . . . 5745 1 651 . 1 1 72 72 ARG HB2 H 1 3.12 0.005 . 2 . . . . . . . . 5745 1 652 . 1 1 72 72 ARG HB3 H 1 2.82 0.005 . 2 . . . . . . . . 5745 1 653 . 1 1 72 72 ARG CG C 13 30.0 0.02 . 1 . . . . . . . . 5745 1 654 . 1 1 72 72 ARG HG2 H 1 2.63 0.005 . 2 . . . . . . . . 5745 1 655 . 1 1 72 72 ARG HG3 H 1 2.60 0.005 . 2 . . . . . . . . 5745 1 656 . 1 1 72 72 ARG CD C 13 43.9 0.02 . 1 . . . . . . . . 5745 1 657 . 1 1 72 72 ARG HD2 H 1 4.09 0.005 . 2 . . . . . . . . 5745 1 658 . 1 1 72 72 ARG HD3 H 1 3.86 0.005 . 2 . . . . . . . . 5745 1 659 . 1 1 72 72 ARG C C 13 181.1 0.02 . 1 . . . . . . . . 5745 1 660 . 1 1 73 73 GLU N N 15 123.9 0.02 . 1 . . . . . . . . 5745 1 661 . 1 1 73 73 GLU H H 1 9.02 0.005 . 1 . . . . . . . . 5745 1 662 . 1 1 73 73 GLU CA C 13 59.1 0.02 . 1 . . . . . . . . 5745 1 663 . 1 1 73 73 GLU CB C 13 28.7 0.02 . 1 . . . . . . . . 5745 1 664 . 1 1 73 73 GLU C C 13 179.7 0.02 . 1 . . . . . . . . 5745 1 665 . 1 1 74 74 LEU N N 15 122.7 0.02 . 1 . . . . . . . . 5745 1 666 . 1 1 74 74 LEU H H 1 8.27 0.005 . 1 . . . . . . . . 5745 1 667 . 1 1 74 74 LEU CA C 13 57.4 0.02 . 1 . . . . . . . . 5745 1 668 . 1 1 74 74 LEU HA H 1 4.15 0.005 . 1 . . . . . . . . 5745 1 669 . 1 1 74 74 LEU CB C 13 41.5 0.02 . 1 . . . . . . . . 5745 1 670 . 1 1 74 74 LEU HB2 H 1 1.99 0.005 . 2 . . . . . . . . 5745 1 671 . 1 1 74 74 LEU HB3 H 1 1.66 0.005 . 2 . . . . . . . . 5745 1 672 . 1 1 74 74 LEU HG H 1 1.34 0.005 . 1 . . . . . . . . 5745 1 673 . 1 1 74 74 LEU HD11 H 1 0.97 0.005 . 2 . . . . . . . . 5745 1 674 . 1 1 74 74 LEU HD12 H 1 0.97 0.005 . 2 . . . . . . . . 5745 1 675 . 1 1 74 74 LEU HD13 H 1 0.97 0.005 . 2 . . . . . . . . 5745 1 676 . 1 1 74 74 LEU HD21 H 1 0.86 0.005 . 2 . . . . . . . . 5745 1 677 . 1 1 74 74 LEU HD22 H 1 0.86 0.005 . 2 . . . . . . . . 5745 1 678 . 1 1 74 74 LEU HD23 H 1 0.86 0.005 . 2 . . . . . . . . 5745 1 679 . 1 1 74 74 LEU CD1 C 13 26.2 0.02 . 1 . . . . . . . . 5745 1 680 . 1 1 74 74 LEU CD2 C 13 22.4 0.02 . 1 . . . . . . . . 5745 1 681 . 1 1 74 74 LEU C C 13 180.1 0.02 . 1 . . . . . . . . 5745 1 682 . 1 1 75 75 SER N N 15 115.5 0.02 . 1 . . . . . . . . 5745 1 683 . 1 1 75 75 SER H H 1 8.47 0.005 . 1 . . . . . . . . 5745 1 684 . 1 1 75 75 SER CA C 13 61.9 0.02 . 1 . . . . . . . . 5745 1 685 . 1 1 75 75 SER HA H 1 3.85 0.005 . 1 . . . . . . . . 5745 1 686 . 1 1 75 75 SER CB C 13 63.7 0.02 . 1 . . . . . . . . 5745 1 687 . 1 1 75 75 SER HB2 H 1 3.84 0.005 . 2 . . . . . . . . 5745 1 688 . 1 1 75 75 SER HB3 H 1 3.47 0.005 . 2 . . . . . . . . 5745 1 689 . 1 1 75 75 SER C C 13 174.5 0.02 . 1 . . . . . . . . 5745 1 690 . 1 1 76 76 LYS N N 15 120.6 0.02 . 1 . . . . . . . . 5745 1 691 . 1 1 76 76 LYS H H 1 7.15 0.005 . 1 . . . . . . . . 5745 1 692 . 1 1 76 76 LYS CA C 13 57.1 0.02 . 1 . . . . . . . . 5745 1 693 . 1 1 76 76 LYS HA H 1 4.57 0.005 . 1 . . . . . . . . 5745 1 694 . 1 1 76 76 LYS CB C 13 31.7 0.02 . 1 . . . . . . . . 5745 1 695 . 1 1 76 76 LYS HB2 H 1 2.21 0.005 . 2 . . . . . . . . 5745 1 696 . 1 1 76 76 LYS HB3 H 1 1.98 0.005 . 2 . . . . . . . . 5745 1 697 . 1 1 76 76 LYS CG C 13 25.0 0.02 . 1 . . . . . . . . 5745 1 698 . 1 1 76 76 LYS HG2 H 1 1.67 0.005 . 1 . . . . . . . . 5745 1 699 . 1 1 76 76 LYS HG3 H 1 1.67 0.005 . 1 . . . . . . . . 5745 1 700 . 1 1 76 76 LYS CD C 13 28.6 0.02 . 1 . . . . . . . . 5745 1 701 . 1 1 76 76 LYS HD2 H 1 1.87 0.005 . 1 . . . . . . . . 5745 1 702 . 1 1 76 76 LYS HD3 H 1 1.87 0.005 . 1 . . . . . . . . 5745 1 703 . 1 1 76 76 LYS CE C 13 41.7 0.02 . 1 . . . . . . . . 5745 1 704 . 1 1 76 76 LYS HE2 H 1 3.15 0.005 . 1 . . . . . . . . 5745 1 705 . 1 1 76 76 LYS HE3 H 1 3.15 0.005 . 1 . . . . . . . . 5745 1 706 . 1 1 76 76 LYS C C 13 178.9 0.02 . 1 . . . . . . . . 5745 1 707 . 1 1 77 77 THR N N 15 110.5 0.02 . 1 . . . . . . . . 5745 1 708 . 1 1 77 77 THR H H 1 7.60 0.005 . 1 . . . . . . . . 5745 1 709 . 1 1 77 77 THR CA C 13 63.4 0.02 . 1 . . . . . . . . 5745 1 710 . 1 1 77 77 THR HA H 1 3.89 0.005 . 1 . . . . . . . . 5745 1 711 . 1 1 77 77 THR CB C 13 68.7 0.02 . 1 . . . . . . . . 5745 1 712 . 1 1 77 77 THR HB H 1 3.68 0.005 . 1 . . . . . . . . 5745 1 713 . 1 1 77 77 THR HG21 H 1 0.98 0.005 . 1 . . . . . . . . 5745 1 714 . 1 1 77 77 THR HG22 H 1 0.98 0.005 . 1 . . . . . . . . 5745 1 715 . 1 1 77 77 THR HG23 H 1 0.98 0.005 . 1 . . . . . . . . 5745 1 716 . 1 1 77 77 THR CG2 C 13 20.8 0.02 . 1 . . . . . . . . 5745 1 717 . 1 1 77 77 THR C C 13 175.1 0.02 . 1 . . . . . . . . 5745 1 718 . 1 1 78 78 PHE N N 15 118.6 0.02 . 1 . . . . . . . . 5745 1 719 . 1 1 78 78 PHE H H 1 7.25 0.005 . 1 . . . . . . . . 5745 1 720 . 1 1 78 78 PHE CA C 13 56.4 0.02 . 1 . . . . . . . . 5745 1 721 . 1 1 78 78 PHE HA H 1 4.76 0.005 . 1 . . . . . . . . 5745 1 722 . 1 1 78 78 PHE CB C 13 40.0 0.02 . 1 . . . . . . . . 5745 1 723 . 1 1 78 78 PHE HB2 H 1 3.54 0.005 . 2 . . . . . . . . 5745 1 724 . 1 1 78 78 PHE HB3 H 1 2.46 0.005 . 2 . . . . . . . . 5745 1 725 . 1 1 78 78 PHE HD1 H 1 6.67 0.005 . 1 . . . . . . . . 5745 1 726 . 1 1 78 78 PHE HD2 H 1 6.67 0.005 . 1 . . . . . . . . 5745 1 727 . 1 1 79 79 ILE N N 15 120.9 0.02 . 1 . . . . . . . . 5745 1 728 . 1 1 79 79 ILE H H 1 6.74 0.005 . 1 . . . . . . . . 5745 1 729 . 1 1 79 79 ILE CA C 13 62.6 0.02 . 1 . . . . . . . . 5745 1 730 . 1 1 79 79 ILE HA H 1 3.41 0.005 . 1 . . . . . . . . 5745 1 731 . 1 1 79 79 ILE CB C 13 38.4 0.02 . 1 . . . . . . . . 5745 1 732 . 1 1 79 79 ILE HB H 1 1.26 0.005 . 1 . . . . . . . . 5745 1 733 . 1 1 79 79 ILE HG21 H 1 0.68 0.005 . 1 . . . . . . . . 5745 1 734 . 1 1 79 79 ILE HG22 H 1 0.68 0.005 . 1 . . . . . . . . 5745 1 735 . 1 1 79 79 ILE HG23 H 1 0.68 0.005 . 1 . . . . . . . . 5745 1 736 . 1 1 79 79 ILE CG2 C 13 17.0 0.02 . 1 . . . . . . . . 5745 1 737 . 1 1 79 79 ILE CG1 C 13 29.4 0.02 . 1 . . . . . . . . 5745 1 738 . 1 1 79 79 ILE HG12 H 1 1.24 0.005 . 2 . . . . . . . . 5745 1 739 . 1 1 79 79 ILE HG13 H 1 -0.39 0.005 . 2 . . . . . . . . 5745 1 740 . 1 1 79 79 ILE HD11 H 1 0.76 0.005 . 1 . . . . . . . . 5745 1 741 . 1 1 79 79 ILE HD12 H 1 0.76 0.005 . 1 . . . . . . . . 5745 1 742 . 1 1 79 79 ILE HD13 H 1 0.76 0.005 . 1 . . . . . . . . 5745 1 743 . 1 1 79 79 ILE CD1 C 13 13.9 0.02 . 1 . . . . . . . . 5745 1 744 . 1 1 79 79 ILE C C 13 177.9 0.02 . 1 . . . . . . . . 5745 1 745 . 1 1 80 80 ILE N N 15 120.2 0.02 . 1 . . . . . . . . 5745 1 746 . 1 1 80 80 ILE H H 1 8.55 0.005 . 1 . . . . . . . . 5745 1 747 . 1 1 80 80 ILE CA C 13 60.7 0.02 . 1 . . . . . . . . 5745 1 748 . 1 1 80 80 ILE HA H 1 4.50 0.005 . 1 . . . . . . . . 5745 1 749 . 1 1 80 80 ILE CB C 13 39.4 0.02 . 1 . . . . . . . . 5745 1 750 . 1 1 80 80 ILE HB H 1 1.79 0.005 . 1 . . . . . . . . 5745 1 751 . 1 1 80 80 ILE HG21 H 1 0.67 0.005 . 1 . . . . . . . . 5745 1 752 . 1 1 80 80 ILE HG22 H 1 0.67 0.005 . 1 . . . . . . . . 5745 1 753 . 1 1 80 80 ILE HG23 H 1 0.67 0.005 . 1 . . . . . . . . 5745 1 754 . 1 1 80 80 ILE CG2 C 13 18.4 0.02 . 1 . . . . . . . . 5745 1 755 . 1 1 80 80 ILE CG1 C 13 25.6 0.02 . 1 . . . . . . . . 5745 1 756 . 1 1 80 80 ILE HG12 H 1 0.11 0.005 . 2 . . . . . . . . 5745 1 757 . 1 1 80 80 ILE HG13 H 1 -0.15 0.005 . 2 . . . . . . . . 5745 1 758 . 1 1 80 80 ILE HD11 H 1 -1.20 0.005 . 1 . . . . . . . . 5745 1 759 . 1 1 80 80 ILE HD12 H 1 -1.20 0.005 . 1 . . . . . . . . 5745 1 760 . 1 1 80 80 ILE HD13 H 1 -1.20 0.005 . 1 . . . . . . . . 5745 1 761 . 1 1 80 80 ILE CD1 C 13 12.0 0.02 . 1 . . . . . . . . 5745 1 762 . 1 1 80 80 ILE C C 13 175.8 0.02 . 1 . . . . . . . . 5745 1 763 . 1 1 81 81 GLY N N 15 111.4 0.02 . 1 . . . . . . . . 5745 1 764 . 1 1 81 81 GLY H H 1 7.26 0.005 . 1 . . . . . . . . 5745 1 765 . 1 1 81 81 GLY CA C 13 45.4 0.02 . 1 . . . . . . . . 5745 1 766 . 1 1 81 81 GLY HA2 H 1 4.34 0.005 . 2 . . . . . . . . 5745 1 767 . 1 1 81 81 GLY HA3 H 1 4.00 0.005 . 2 . . . . . . . . 5745 1 768 . 1 1 81 81 GLY C C 13 171.3 0.02 . 1 . . . . . . . . 5745 1 769 . 1 1 82 82 GLU N N 15 119.2 0.02 . 1 . . . . . . . . 5745 1 770 . 1 1 82 82 GLU H H 1 8.95 0.005 . 1 . . . . . . . . 5745 1 771 . 1 1 82 82 GLU CA C 13 54.4 0.02 . 1 . . . . . . . . 5745 1 772 . 1 1 82 82 GLU HA H 1 5.08 0.005 . 1 . . . . . . . . 5745 1 773 . 1 1 82 82 GLU CB C 13 36.7 0.02 . 1 . . . . . . . . 5745 1 774 . 1 1 82 82 GLU HB2 H 1 2.21 0.005 . 1 . . . . . . . . 5745 1 775 . 1 1 82 82 GLU HB3 H 1 2.21 0.005 . 1 . . . . . . . . 5745 1 776 . 1 1 82 82 GLU CG C 13 34.5 0.02 . 1 . . . . . . . . 5745 1 777 . 1 1 82 82 GLU HG2 H 1 2.08 0.005 . 2 . . . . . . . . 5745 1 778 . 1 1 82 82 GLU HG3 H 1 1.64 0.005 . 2 . . . . . . . . 5745 1 779 . 1 1 82 82 GLU C C 13 175.0 0.02 . 1 . . . . . . . . 5745 1 780 . 1 1 83 83 LEU N N 15 123.4 0.02 . 1 . . . . . . . . 5745 1 781 . 1 1 83 83 LEU H H 1 8.84 0.005 . 1 . . . . . . . . 5745 1 782 . 1 1 83 83 LEU CA C 13 54.1 0.02 . 1 . . . . . . . . 5745 1 783 . 1 1 83 83 LEU HA H 1 4.54 0.005 . 1 . . . . . . . . 5745 1 784 . 1 1 83 83 LEU CB C 13 43.2 0.02 . 1 . . . . . . . . 5745 1 785 . 1 1 83 83 LEU HB2 H 1 1.69 0.005 . 2 . . . . . . . . 5745 1 786 . 1 1 83 83 LEU HB3 H 1 1.00 0.005 . 2 . . . . . . . . 5745 1 787 . 1 1 83 83 LEU CG C 13 27.9 0.02 . 1 . . . . . . . . 5745 1 788 . 1 1 83 83 LEU HG H 1 0.89 0.005 . 1 . . . . . . . . 5745 1 789 . 1 1 83 83 LEU HD11 H 1 1.82 0.005 . 2 . . . . . . . . 5745 1 790 . 1 1 83 83 LEU HD12 H 1 1.82 0.005 . 2 . . . . . . . . 5745 1 791 . 1 1 83 83 LEU HD13 H 1 1.82 0.005 . 2 . . . . . . . . 5745 1 792 . 1 1 83 83 LEU HD21 H 1 1.00 0.005 . 2 . . . . . . . . 5745 1 793 . 1 1 83 83 LEU HD22 H 1 1.00 0.005 . 2 . . . . . . . . 5745 1 794 . 1 1 83 83 LEU HD23 H 1 1.00 0.005 . 2 . . . . . . . . 5745 1 795 . 1 1 83 83 LEU CD1 C 13 25.7 0.02 . 1 . . . . . . . . 5745 1 796 . 1 1 83 83 LEU CD2 C 13 24.0 0.02 . 1 . . . . . . . . 5745 1 797 . 1 1 83 83 LEU C C 13 176.7 0.02 . 1 . . . . . . . . 5745 1 798 . 1 1 84 84 HIS N N 15 131.3 0.02 . 1 . . . . . . . . 5745 1 799 . 1 1 84 84 HIS H H 1 9.02 0.005 . 1 . . . . . . . . 5745 1 800 . 1 1 84 84 HIS CA C 13 56.5 0.02 . 1 . . . . . . . . 5745 1 801 . 1 1 84 84 HIS HA H 1 3.69 0.005 . 1 . . . . . . . . 5745 1 802 . 1 1 84 84 HIS CB C 13 31.7 0.02 . 1 . . . . . . . . 5745 1 803 . 1 1 84 84 HIS HB2 H 1 2.77 0.005 . 2 . . . . . . . . 5745 1 804 . 1 1 84 84 HIS HB3 H 1 2.52 0.005 . 2 . . . . . . . . 5745 1 805 . 1 1 84 84 HIS HD1 H 1 7.00 0.005 . 1 . . . . . . . . 5745 1 806 . 1 1 85 85 PRO N N 15 120.4 0.02 . 1 . . . . . . . . 5745 1 807 . 1 1 85 85 PRO CD C 13 49.5 0.02 . 1 . . . . . . . . 5745 1 808 . 1 1 85 85 PRO CA C 13 66.0 0.02 . 1 . . . . . . . . 5745 1 809 . 1 1 85 85 PRO HA H 1 3.61 0.005 . 1 . . . . . . . . 5745 1 810 . 1 1 85 85 PRO CB C 13 32.4 0.02 . 1 . . . . . . . . 5745 1 811 . 1 1 85 85 PRO HB2 H 1 2.15 0.005 . 2 . . . . . . . . 5745 1 812 . 1 1 85 85 PRO HB3 H 1 1.67 0.005 . 2 . . . . . . . . 5745 1 813 . 1 1 85 85 PRO CG C 13 27.2 0.02 . 1 . . . . . . . . 5745 1 814 . 1 1 85 85 PRO HG2 H 1 1.44 0.005 . 2 . . . . . . . . 5745 1 815 . 1 1 85 85 PRO HG3 H 1 1.34 0.005 . 2 . . . . . . . . 5745 1 816 . 1 1 85 85 PRO HD2 H 1 2.12 0.005 . 2 . . . . . . . . 5745 1 817 . 1 1 85 85 PRO HD3 H 1 1.48 0.005 . 2 . . . . . . . . 5745 1 818 . 1 1 86 86 ASP N N 15 121.6 0.02 . 1 . . . . . . . . 5745 1 819 . 1 1 86 86 ASP H H 1 11.03 0.005 . 1 . . . . . . . . 5745 1 820 . 1 1 86 86 ASP CA C 13 56.7 0.02 . 1 . . . . . . . . 5745 1 821 . 1 1 86 86 ASP HA H 1 4.40 0.005 . 1 . . . . . . . . 5745 1 822 . 1 1 86 86 ASP CB C 13 39.7 0.02 . 1 . . . . . . . . 5745 1 823 . 1 1 86 86 ASP HB2 H 1 2.63 0.005 . 2 . . . . . . . . 5745 1 824 . 1 1 86 86 ASP HB3 H 1 2.58 0.005 . 2 . . . . . . . . 5745 1 825 . 1 1 86 86 ASP C C 13 177.3 0.02 . 1 . . . . . . . . 5745 1 826 . 1 1 87 87 ASP N N 15 117.9 0.02 . 1 . . . . . . . . 5745 1 827 . 1 1 87 87 ASP H H 1 8.13 0.005 . 1 . . . . . . . . 5745 1 828 . 1 1 87 87 ASP CA C 13 54.2 0.02 . 1 . . . . . . . . 5745 1 829 . 1 1 87 87 ASP HA H 1 4.92 0.005 . 1 . . . . . . . . 5745 1 830 . 1 1 87 87 ASP CB C 13 42.9 0.02 . 1 . . . . . . . . 5745 1 831 . 1 1 87 87 ASP HB2 H 1 2.92 0.005 . 2 . . . . . . . . 5745 1 832 . 1 1 87 87 ASP HB3 H 1 2.63 0.005 . 2 . . . . . . . . 5745 1 833 . 1 1 87 87 ASP C C 13 177.6 0.02 . 1 . . . . . . . . 5745 1 834 . 1 1 88 88 ARG N N 15 120.6 0.02 . 1 . . . . . . . . 5745 1 835 . 1 1 88 88 ARG H H 1 7.25 0.005 . 1 . . . . . . . . 5745 1 836 . 1 1 88 88 ARG CA C 13 60.2 0.02 . 1 . . . . . . . . 5745 1 837 . 1 1 88 88 ARG HA H 1 3.86 0.005 . 1 . . . . . . . . 5745 1 838 . 1 1 88 88 ARG CB C 13 28.6 0.02 . 1 . . . . . . . . 5745 1 839 . 1 1 88 88 ARG HB2 H 1 1.78 0.005 . 2 . . . . . . . . 5745 1 840 . 1 1 88 88 ARG HB3 H 1 1.57 0.005 . 2 . . . . . . . . 5745 1 841 . 1 1 88 88 ARG HG2 H 1 1.64 0.005 . 1 . . . . . . . . 5745 1 842 . 1 1 88 88 ARG HG3 H 1 1.64 0.005 . 1 . . . . . . . . 5745 1 843 . 1 1 88 88 ARG CD C 13 42.6 0.02 . 1 . . . . . . . . 5745 1 844 . 1 1 88 88 ARG HD2 H 1 2.69 0.005 . 2 . . . . . . . . 5745 1 845 . 1 1 88 88 ARG HD3 H 1 2.12 0.005 . 2 . . . . . . . . 5745 1 846 . 1 1 90 90 LYS N N 15 120.6 0.02 . 1 . . . . . . . . 5745 1 847 . 1 1 90 90 LYS H H 1 7.55 0.005 . 1 . . . . . . . . 5745 1 848 . 1 1 90 90 LYS CA C 13 56.9 0.02 . 1 . . . . . . . . 5745 1 849 . 1 1 90 90 LYS CB C 13 32.5 0.02 . 1 . . . . . . . . 5745 1 850 . 1 1 90 90 LYS C C 13 176.9 0.02 . 1 . . . . . . . . 5745 1 851 . 1 1 91 91 ILE N N 15 119.0 0.02 . 1 . . . . . . . . 5745 1 852 . 1 1 91 91 ILE H H 1 7.78 0.005 . 1 . . . . . . . . 5745 1 853 . 1 1 91 91 ILE CA C 13 59.9 0.02 . 1 . . . . . . . . 5745 1 854 . 1 1 91 91 ILE HA H 1 4.33 0.005 . 1 . . . . . . . . 5745 1 855 . 1 1 91 91 ILE CB C 13 37.9 0.02 . 1 . . . . . . . . 5745 1 856 . 1 1 91 91 ILE HB H 1 2.10 0.005 . 1 . . . . . . . . 5745 1 857 . 1 1 91 91 ILE HG21 H 1 0.81 0.005 . 1 . . . . . . . . 5745 1 858 . 1 1 91 91 ILE HG22 H 1 0.81 0.005 . 1 . . . . . . . . 5745 1 859 . 1 1 91 91 ILE HG23 H 1 0.81 0.005 . 1 . . . . . . . . 5745 1 860 . 1 1 91 91 ILE CG2 C 13 17.8 0.02 . 1 . . . . . . . . 5745 1 861 . 1 1 91 91 ILE CG1 C 13 26.4 0.02 . 1 . . . . . . . . 5745 1 862 . 1 1 91 91 ILE HG12 H 1 1.39 0.005 . 2 . . . . . . . . 5745 1 863 . 1 1 91 91 ILE HG13 H 1 1.30 0.005 . 2 . . . . . . . . 5745 1 864 . 1 1 91 91 ILE HD11 H 1 0.79 0.005 . 1 . . . . . . . . 5745 1 865 . 1 1 91 91 ILE HD12 H 1 0.79 0.005 . 1 . . . . . . . . 5745 1 866 . 1 1 91 91 ILE HD13 H 1 0.79 0.005 . 1 . . . . . . . . 5745 1 867 . 1 1 91 91 ILE CD1 C 13 13.2 0.02 . 1 . . . . . . . . 5745 1 868 . 1 1 91 91 ILE C C 13 175.2 0.02 . 1 . . . . . . . . 5745 1 869 . 1 1 92 92 THR N N 15 126.9 0.02 . 1 . . . . . . . . 5745 1 870 . 1 1 92 92 THR H H 1 8.41 0.005 . 1 . . . . . . . . 5745 1 871 . 1 1 92 92 THR CA C 13 61.8 0.02 . 1 . . . . . . . . 5745 1 872 . 1 1 92 92 THR HA H 1 4.25 0.005 . 1 . . . . . . . . 5745 1 873 . 1 1 92 92 THR CB C 13 69.6 0.02 . 1 . . . . . . . . 5745 1 874 . 1 1 92 92 THR HB H 1 4.06 0.005 . 1 . . . . . . . . 5745 1 875 . 1 1 92 92 THR HG21 H 1 1.16 0.005 . 1 . . . . . . . . 5745 1 876 . 1 1 92 92 THR HG22 H 1 1.16 0.005 . 1 . . . . . . . . 5745 1 877 . 1 1 92 92 THR HG23 H 1 1.16 0.005 . 1 . . . . . . . . 5745 1 878 . 1 1 92 92 THR CG2 C 13 21.3 0.02 . 1 . . . . . . . . 5745 1 879 . 1 1 94 94 PRO N N 15 119.3 0.02 . 1 . . . . . . . . 5745 1 880 . 1 1 94 94 PRO CD C 13 50.5 0.02 . 1 . . . . . . . . 5745 1 881 . 1 1 94 94 PRO CA C 13 63.2 0.02 . 1 . . . . . . . . 5745 1 882 . 1 1 94 94 PRO HA H 1 4.38 0.005 . 1 . . . . . . . . 5745 1 883 . 1 1 94 94 PRO CB C 13 31.9 0.02 . 1 . . . . . . . . 5745 1 884 . 1 1 94 94 PRO C C 13 179.7 0.02 . 1 . . . . . . . . 5745 1 885 . 1 1 95 95 SER N N 15 117.0 0.02 . 1 . . . . . . . . 5745 1 886 . 1 1 95 95 SER H H 1 8.36 0.005 . 1 . . . . . . . . 5745 1 887 . 1 1 95 95 SER CA C 13 57.9 0.02 . 1 . . . . . . . . 5745 1 888 . 1 1 95 95 SER CB C 13 63.3 0.02 . 1 . . . . . . . . 5745 1 889 . 1 1 95 95 SER C C 13 174.6 0.02 . 1 . . . . . . . . 5745 1 890 . 1 1 96 96 GLU N N 15 123.4 0.02 . 1 . . . . . . . . 5745 1 891 . 1 1 96 96 GLU H H 1 8.39 0.005 . 1 . . . . . . . . 5745 1 892 . 1 1 96 96 GLU CA C 13 56.1 0.02 . 1 . . . . . . . . 5745 1 893 . 1 1 96 96 GLU CB C 13 30.0 0.02 . 1 . . . . . . . . 5745 1 894 . 1 1 96 96 GLU C C 13 175.6 0.02 . 1 . . . . . . . . 5745 1 895 . 1 1 97 97 SER N N 15 122.6 0.02 . 1 . . . . . . . . 5745 1 896 . 1 1 97 97 SER H H 1 7.92 0.005 . 1 . . . . . . . . 5745 1 897 . 1 1 97 97 SER CA C 13 59.5 0.02 . 1 . . . . . . . . 5745 1 898 . 1 1 97 97 SER CB C 13 64.4 0.02 . 1 . . . . . . . . 5745 1 stop_ save_