data_5625 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5625 _Entry.Title ; Sequential assignment of the ferricytochrome c3 from Desulfovibrio vulgaris Hildenborough ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-12-16 _Entry.Accession_date 2002-12-17 _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 Ana Messias . C. . 5625 2 Antonio Aguiar . P. . 5625 3 David Turner . L. . 5625 4 Antonio Xavier . V. . 5625 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 5 5625 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 742 5625 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' 5625 2 . . 2006-01-24 . original author 'original release' 5625 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5239 'assignments of ferri-cytochrome c3 by CNRS.' 5625 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5625 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16527248 _Citation.Full_citation . _Citation.Title ; Solution structures of tetrahaem ferricytochrome c3 from Desulfovibrio vulgaris (Hildenborough) and its K45Q mutant: The molecular basis of cooperativity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta.' _Citation.Journal_name_full . _Citation.Journal_volume 1757 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 143 _Citation.Page_last 153 _Citation.Year 2006 _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 Ana Messiasa . C. . 5625 1 2 Antonio Aguiara . P. . 5625 1 3 Lorraine Brennana . . . 5625 1 4 Carlos Salgueiroa . A. . 5625 1 5 Ligia Saraivaa . M. . 5625 1 6 Antonio Xaviera . V. . 5625 1 7 David Turner . L. . 5625 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cyt_c3 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cyt_c3 _Assembly.Entry_ID 5625 _Assembly.ID 1 _Assembly.Name 'cytochrome c3' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5625 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 c3' 1 $cyt_c3 . . . native . . . . . 5625 1 2 'heme, I' 2 $HEC . . . native . . . . . 5625 1 3 'heme, II' 2 $HEC . . . native . . . . . 5625 1 4 'heme, III' 2 $HEC . . . native . . . . . 5625 1 5 'heme, IV' 2 $HEC . . . native . . . . . 5625 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 thioether single . 1 . 1 CYS 30 30 SG . 2 . 2 HEC 1 1 CAC . . . . . . . . . . 5625 1 2 thioether single . 1 . 1 CYS 33 33 SG . 2 . 2 HEC 1 1 CAC . . . . . . . . . . 5625 1 3 thioether single . 1 . 1 CYS 46 46 SG . 3 . 2 HEC 1 1 CAC . . . . . . . . . . 5625 1 4 thioether single . 1 . 1 CYS 51 51 SG . 3 . 2 HEC 1 1 CAC . . . . . . . . . . 5625 1 5 thioether single . 1 . 1 CYS 79 79 SG . 4 . 2 HEC 1 1 CAC . . . . . . . . . . 5625 1 6 thioether single . 1 . 1 CYS 82 82 SG . 4 . 2 HEC 1 1 CAC . . . . . . . . . . 5625 1 7 thioether single . 1 . 1 CYS 100 100 SG . 5 . 2 HEC 1 1 CAC . . . . . . . . . . 5625 1 8 thioether single . 1 . 1 CYS 105 105 SG . 5 . 2 HEC 1 1 CAC . . . . . . . . . . 5625 1 9 coordination single . 1 . 1 HIS 22 22 NE2 . 2 . 2 HEC 1 1 FE3+ . . . . . . . . . . 5625 1 10 coordination single . 1 . 1 HIS 34 34 NE2 . 2 . 2 HEC 1 1 FE3+ . . . . . . . . . . 5625 1 11 coordination single . 1 . 1 HIS 35 35 NE2 . 3 . 2 HEC 1 1 FE3+ . . . . . . . . . . 5625 1 12 coordination single . 1 . 1 HIS 52 52 NE2 . 3 . 2 HEC 1 1 FE3+ . . . . . . . . . . 5625 1 13 coordination single . 1 . 1 HIS 25 25 NE2 . 4 . 2 HEC 1 1 FE3+ . . . . . . . . . . 5625 1 14 coordination single . 1 . 1 HIS 83 83 NE2 . 4 . 2 HEC 1 1 FE3+ . . . . . . . . . . 5625 1 15 coordination single . 1 . 1 HIS 70 70 NE2 . 5 . 2 HEC 1 1 FE3+ . . . . . . . . . . 5625 1 16 coordination single . 1 . 1 HIS 106 106 NE2 . 5 . 2 HEC 1 1 FE3+ . . . . . . . . . . 5625 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 1A2I . . . . . 'Different oxidation state. Here fully oxidised, in 1A2I fully reduced' 5625 1 yes PDB 2CTH . . . . . 'Crystal structure oxidised state' 5625 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cytochrome c3' system 5625 1 'cyt c3' abbreviation 5625 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cyt_c3 _Entity.Sf_category entity _Entity.Sf_framecode cyt_c3 _Entity.Entry_ID 5625 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cytochrome c3' _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 ; APKAPADGLKMEATKQPVVF NHSTHKSVKCGDCHHPVNGK EDYRKCGTAGCHDSMDKKDK SAKGYYHVMHDKNTKFKSCV GCHVEVAGADAAKKKDLTGC KKSKCHE ; _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 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14000 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4291 . cytochrome_c3_peptide . . . . . 100.00 107 100.00 100.00 6.92e-69 . . . . 5625 1 2 no BMRB 5239 . c3 . . . . . 100.00 107 100.00 100.00 6.92e-69 . . . . 5625 1 3 no BMRB 6634 . cyt_c3 . . . . . 100.00 107 99.07 100.00 1.27e-68 . . . . 5625 1 4 no PDB 1A2I . "Solution Structure Of Desulfovibrio Vulgaris (Hildenborough) Ferrocytochrome C3, Nmr, 20 Structures" . . . . . 100.00 107 100.00 100.00 6.92e-69 . . . . 5625 1 5 no PDB 1GX7 . "Best Model Of The Electron Transfer Complex Between Cytochrome C3 And [fe]-Hydrogenase" . . . . . 100.00 107 100.00 100.00 6.92e-69 . . . . 5625 1 6 no PDB 1MDV . "Key Role Of Phenylalanine 20 In Cytochrome C3: Structure, Stability And Function Studies" . . . . . 100.00 107 99.07 99.07 2.42e-68 . . . . 5625 1 7 no PDB 2BPN . "Solution Structure Of Desulfovibrio Vulgaris (Hildenborough) Ferricytochrome C3, Nmr, 20 Structures" . . . . . 100.00 107 100.00 100.00 6.92e-69 . . . . 5625 1 8 no PDB 2CTH . "Cytochrome C3 From Desulfovibrio Vulgaris Hildenborough" . . . . . 100.00 107 100.00 100.00 6.92e-69 . . . . 5625 1 9 no PDB 2CYM . "Effects Of Amino Acid Substitution On Three-Dimensional Structure: An X-Ray Analysis Of Cytochrome C3 From Desulfovibrio Vulgar" . . . . . 100.00 107 100.00 100.00 6.92e-69 . . . . 5625 1 10 no EMBL CAA27847 . "unnamed protein product [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 129 100.00 100.00 3.10e-69 . . . . 5625 1 11 no GB AAS97641 . "cytochrome c3 [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 129 100.00 100.00 3.10e-69 . . . . 5625 1 12 no GB ABM27239 . "cytochrome c, class III [Desulfovibrio vulgaris DP4]" . . . . . 100.00 129 100.00 100.00 3.10e-69 . . . . 5625 1 13 no GB ADP88070 . "Cytochrome c, class III, conserved region [Desulfovibrio vulgaris RCH1]" . . . . . 100.00 129 100.00 100.00 3.10e-69 . . . . 5625 1 14 no REF WP_010940429 . "cytochrome C [Desulfovibrio vulgaris]" . . . . . 100.00 129 100.00 100.00 3.10e-69 . . . . 5625 1 15 no REF YP_005703708 . "cytochrome c, class III, conserved region [Desulfovibrio vulgaris RCH1]" . . . . . 100.00 129 100.00 100.00 3.10e-69 . . . . 5625 1 16 no REF YP_012381 . "cytochrome c3 [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 129 100.00 100.00 3.10e-69 . . . . 5625 1 17 no REF YP_965666 . "cytochrome C class III [Desulfovibrio vulgaris DP4]" . . . . . 100.00 129 100.00 100.00 3.10e-69 . . . . 5625 1 18 no SP P00131 . "RecName: Full=Cytochrome c3; Flags: Precursor [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 129 100.00 100.00 3.10e-69 . . . . 5625 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'cytochrome c3' common 5625 1 'cyt c3' abbreviation 5625 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 . 5625 1 2 . PRO . 5625 1 3 . LYS . 5625 1 4 . ALA . 5625 1 5 . PRO . 5625 1 6 . ALA . 5625 1 7 . ASP . 5625 1 8 . GLY . 5625 1 9 . LEU . 5625 1 10 . LYS . 5625 1 11 . MET . 5625 1 12 . GLU . 5625 1 13 . ALA . 5625 1 14 . THR . 5625 1 15 . LYS . 5625 1 16 . GLN . 5625 1 17 . PRO . 5625 1 18 . VAL . 5625 1 19 . VAL . 5625 1 20 . PHE . 5625 1 21 . ASN . 5625 1 22 . HIS . 5625 1 23 . SER . 5625 1 24 . THR . 5625 1 25 . HIS . 5625 1 26 . LYS . 5625 1 27 . SER . 5625 1 28 . VAL . 5625 1 29 . LYS . 5625 1 30 . CYS . 5625 1 31 . GLY . 5625 1 32 . ASP . 5625 1 33 . CYS . 5625 1 34 . HIS . 5625 1 35 . HIS . 5625 1 36 . PRO . 5625 1 37 . VAL . 5625 1 38 . ASN . 5625 1 39 . GLY . 5625 1 40 . LYS . 5625 1 41 . GLU . 5625 1 42 . ASP . 5625 1 43 . TYR . 5625 1 44 . ARG . 5625 1 45 . LYS . 5625 1 46 . CYS . 5625 1 47 . GLY . 5625 1 48 . THR . 5625 1 49 . ALA . 5625 1 50 . GLY . 5625 1 51 . CYS . 5625 1 52 . HIS . 5625 1 53 . ASP . 5625 1 54 . SER . 5625 1 55 . MET . 5625 1 56 . ASP . 5625 1 57 . LYS . 5625 1 58 . LYS . 5625 1 59 . ASP . 5625 1 60 . LYS . 5625 1 61 . SER . 5625 1 62 . ALA . 5625 1 63 . LYS . 5625 1 64 . GLY . 5625 1 65 . TYR . 5625 1 66 . TYR . 5625 1 67 . HIS . 5625 1 68 . VAL . 5625 1 69 . MET . 5625 1 70 . HIS . 5625 1 71 . ASP . 5625 1 72 . LYS . 5625 1 73 . ASN . 5625 1 74 . THR . 5625 1 75 . LYS . 5625 1 76 . PHE . 5625 1 77 . LYS . 5625 1 78 . SER . 5625 1 79 . CYS . 5625 1 80 . VAL . 5625 1 81 . GLY . 5625 1 82 . CYS . 5625 1 83 . HIS . 5625 1 84 . VAL . 5625 1 85 . GLU . 5625 1 86 . VAL . 5625 1 87 . ALA . 5625 1 88 . GLY . 5625 1 89 . ALA . 5625 1 90 . ASP . 5625 1 91 . ALA . 5625 1 92 . ALA . 5625 1 93 . LYS . 5625 1 94 . LYS . 5625 1 95 . LYS . 5625 1 96 . ASP . 5625 1 97 . LEU . 5625 1 98 . THR . 5625 1 99 . GLY . 5625 1 100 . CYS . 5625 1 101 . LYS . 5625 1 102 . LYS . 5625 1 103 . SER . 5625 1 104 . LYS . 5625 1 105 . CYS . 5625 1 106 . HIS . 5625 1 107 . GLU . 5625 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 5625 1 . PRO 2 2 5625 1 . LYS 3 3 5625 1 . ALA 4 4 5625 1 . PRO 5 5 5625 1 . ALA 6 6 5625 1 . ASP 7 7 5625 1 . GLY 8 8 5625 1 . LEU 9 9 5625 1 . LYS 10 10 5625 1 . MET 11 11 5625 1 . GLU 12 12 5625 1 . ALA 13 13 5625 1 . THR 14 14 5625 1 . LYS 15 15 5625 1 . GLN 16 16 5625 1 . PRO 17 17 5625 1 . VAL 18 18 5625 1 . VAL 19 19 5625 1 . PHE 20 20 5625 1 . ASN 21 21 5625 1 . HIS 22 22 5625 1 . SER 23 23 5625 1 . THR 24 24 5625 1 . HIS 25 25 5625 1 . LYS 26 26 5625 1 . SER 27 27 5625 1 . VAL 28 28 5625 1 . LYS 29 29 5625 1 . CYS 30 30 5625 1 . GLY 31 31 5625 1 . ASP 32 32 5625 1 . CYS 33 33 5625 1 . HIS 34 34 5625 1 . HIS 35 35 5625 1 . PRO 36 36 5625 1 . VAL 37 37 5625 1 . ASN 38 38 5625 1 . GLY 39 39 5625 1 . LYS 40 40 5625 1 . GLU 41 41 5625 1 . ASP 42 42 5625 1 . TYR 43 43 5625 1 . ARG 44 44 5625 1 . LYS 45 45 5625 1 . CYS 46 46 5625 1 . GLY 47 47 5625 1 . THR 48 48 5625 1 . ALA 49 49 5625 1 . GLY 50 50 5625 1 . CYS 51 51 5625 1 . HIS 52 52 5625 1 . ASP 53 53 5625 1 . SER 54 54 5625 1 . MET 55 55 5625 1 . ASP 56 56 5625 1 . LYS 57 57 5625 1 . LYS 58 58 5625 1 . ASP 59 59 5625 1 . LYS 60 60 5625 1 . SER 61 61 5625 1 . ALA 62 62 5625 1 . LYS 63 63 5625 1 . GLY 64 64 5625 1 . TYR 65 65 5625 1 . TYR 66 66 5625 1 . HIS 67 67 5625 1 . VAL 68 68 5625 1 . MET 69 69 5625 1 . HIS 70 70 5625 1 . ASP 71 71 5625 1 . LYS 72 72 5625 1 . ASN 73 73 5625 1 . THR 74 74 5625 1 . LYS 75 75 5625 1 . PHE 76 76 5625 1 . LYS 77 77 5625 1 . SER 78 78 5625 1 . CYS 79 79 5625 1 . VAL 80 80 5625 1 . GLY 81 81 5625 1 . CYS 82 82 5625 1 . HIS 83 83 5625 1 . VAL 84 84 5625 1 . GLU 85 85 5625 1 . VAL 86 86 5625 1 . ALA 87 87 5625 1 . GLY 88 88 5625 1 . ALA 89 89 5625 1 . ASP 90 90 5625 1 . ALA 91 91 5625 1 . ALA 92 92 5625 1 . LYS 93 93 5625 1 . LYS 94 94 5625 1 . LYS 95 95 5625 1 . ASP 96 96 5625 1 . LEU 97 97 5625 1 . THR 98 98 5625 1 . GLY 99 99 5625 1 . CYS 100 100 5625 1 . LYS 101 101 5625 1 . LYS 102 102 5625 1 . SER 103 103 5625 1 . LYS 104 104 5625 1 . CYS 105 105 5625 1 . HIS 106 106 5625 1 . GLU 107 107 5625 1 stop_ save_ save_HEC _Entity.Sf_category entity _Entity.Sf_framecode HEC _Entity.Entry_ID 5625 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEC _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEC . 5625 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 5625 _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_c3 . 881 organism . 'Desulfovibrio vulgaris' 'Desulfovibrio vulgaris Hildenborough' . . Bacteria . Desulfovibrio vulgaris Hildenborough . . . . . . . . . . . periplasm . . . . . . . . 5625 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 5625 _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_c3 . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5625 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC _Chem_comp.Entry_ID 5625 _Chem_comp.ID HEC _Chem_comp.Provenance . _Chem_comp.Name 'HEME C' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEC _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1DY7 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 14:10:11 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C SMILES ACDLabs 10.04 5625 HEC C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES_CANONICAL CACTVS 3.341 5625 HEC CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES CACTVS 3.341 5625 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5625 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 5625 HEC InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; InChI InChI 1.03 5625 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 5625 HEC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID {3,3'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron 'SYSTEMATIC NAME' ACDLabs 10.04 5625 HEC stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID FE . FE . . FE . . N 0 . . . . no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 5625 HEC CHA . CHA . . C . . N 0 . . . . no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 5625 HEC CHB . CHB . . C . . N 0 . . . . no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 5625 HEC CHC . CHC . . C . . N 0 . . . . no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 5625 HEC CHD . CHD . . C . . N 0 . . . . no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 5625 HEC NA . NA . . N . . N 0 . . . . yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 5625 HEC C1A . C1A . . C . . N 0 . . . . yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 5625 HEC C2A . C2A . . C . . N 0 . . . . yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 5625 HEC C3A . C3A . . C . . N 0 . . . . yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 5625 HEC C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 5625 HEC CMA . CMA . . C . . N 0 . . . . no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 5625 HEC CAA . CAA . . C . . N 0 . . . . no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 5625 HEC CBA . CBA . . C . . N 0 . . . . no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 5625 HEC CGA . CGA . . C . . N 0 . . . . no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 5625 HEC O1A . O1A . . O . . N 0 . . . . no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 5625 HEC O2A . O2A . . O . . N 0 . . . . no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 5625 HEC NB . NB . . N . . N 0 . . . . yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 5625 HEC C1B . C1B . . C . . N 0 . . . . yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 5625 HEC C2B . C2B . . C . . N 0 . . . . yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 5625 HEC C3B . C3B . . C . . N 0 . . . . yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 5625 HEC C4B . C4B . . C . . N 0 . . . . yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 5625 HEC CMB . CMB . . C . . N 0 . . . . no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 5625 HEC CAB . CAB . . C . . N 0 . . . . no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 5625 HEC CBB . CBB . . C . . N 0 . . . . no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 5625 HEC NC . NC . . N . . N 0 . . . . yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 5625 HEC C1C . C1C . . C . . N 0 . . . . yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 5625 HEC C2C . C2C . . C . . N 0 . . . . yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 5625 HEC C3C . C3C . . C . . N 0 . . . . yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 5625 HEC C4C . C4C . . C . . N 0 . . . . yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 5625 HEC CMC . CMC . . C . . N 0 . . . . no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 5625 HEC CAC . CAC . . C . . N 0 . . . . no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 5625 HEC CBC . CBC . . C . . N 0 . . . . no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 5625 HEC ND . ND . . N . . N 0 . . . . yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 5625 HEC C1D . C1D . . C . . N 0 . . . . yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 5625 HEC C2D . C2D . . C . . N 0 . . . . yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 5625 HEC C3D . C3D . . C . . N 0 . . . . yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 5625 HEC C4D . C4D . . C . . N 0 . . . . yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 5625 HEC CMD . CMD . . C . . N 0 . . . . no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 5625 HEC CAD . CAD . . C . . N 0 . . . . no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 5625 HEC CBD . CBD . . C . . N 0 . . . . no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 5625 HEC CGD . CGD . . C . . N 0 . . . . no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 5625 HEC O1D . O1D . . O . . N 0 . . . . no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 5625 HEC O2D . O2D . . O . . N 0 . . . . no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 5625 HEC HHA . HHA . . H . . N 0 . . . . no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 5625 HEC HHB . HHB . . H . . N 0 . . . . no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 5625 HEC HHC . HHC . . H . . N 0 . . . . no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 5625 HEC HHD . HHD . . H . . N 0 . . . . no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 5625 HEC HMA1 . HMA1 . . H . . N 0 . . . . no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 5625 HEC HMA2 . HMA2 . . H . . N 0 . . . . no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 5625 HEC HMA3 . HMA3 . . H . . N 0 . . . . no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 5625 HEC HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 5625 HEC HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 5625 HEC HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 5625 HEC HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 5625 HEC H2A . H2A . . H . . N 0 . . . . no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 5625 HEC HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 5625 HEC HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 5625 HEC HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 5625 HEC HAB . HAB . . H . . N 0 . . . . no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 5625 HEC HBB1 . HBB1 . . H . . N 0 . . . . no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 5625 HEC HBB2 . HBB2 . . H . . N 0 . . . . no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 5625 HEC HBB3 . HBB3 . . H . . N 0 . . . . no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 5625 HEC HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 5625 HEC HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 5625 HEC HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 5625 HEC HAC . HAC . . H . . N 0 . . . . no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 5625 HEC HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 5625 HEC HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 5625 HEC HBC3 . HBC3 . . H . . N 0 . . . . no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 5625 HEC HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 5625 HEC HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 5625 HEC HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 5625 HEC HAD1 . HAD1 . . H . . N 0 . . . . no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 5625 HEC HAD2 . HAD2 . . H . . N 0 . . . . no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 5625 HEC HBD1 . HBD1 . . H . . N 0 . . . . no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 5625 HEC HBD2 . HBD2 . . H . . N 0 . . . . no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 5625 HEC H2D . H2D . . H . . N 0 . . . . no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 5625 HEC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE NA no N 1 . 5625 HEC 2 . SING FE NB no N 2 . 5625 HEC 3 . SING FE NC no N 3 . 5625 HEC 4 . SING FE ND no N 4 . 5625 HEC 5 . DOUB CHA C1A no N 5 . 5625 HEC 6 . SING CHA C4D no N 6 . 5625 HEC 7 . SING CHA HHA no N 7 . 5625 HEC 8 . DOUB CHB C4A no N 8 . 5625 HEC 9 . SING CHB C1B no N 9 . 5625 HEC 10 . SING CHB HHB no N 10 . 5625 HEC 11 . DOUB CHC C4B no N 11 . 5625 HEC 12 . SING CHC C1C no N 12 . 5625 HEC 13 . SING CHC HHC no N 13 . 5625 HEC 14 . DOUB CHD C4C no N 14 . 5625 HEC 15 . SING CHD C1D no N 15 . 5625 HEC 16 . SING CHD HHD no N 16 . 5625 HEC 17 . SING NA C1A yes N 17 . 5625 HEC 18 . SING NA C4A yes N 18 . 5625 HEC 19 . SING C1A C2A yes N 19 . 5625 HEC 20 . DOUB C2A C3A yes N 20 . 5625 HEC 21 . SING C2A CAA no N 21 . 5625 HEC 22 . SING C3A C4A yes N 22 . 5625 HEC 23 . SING C3A CMA no N 23 . 5625 HEC 24 . SING CMA HMA1 no N 24 . 5625 HEC 25 . SING CMA HMA2 no N 25 . 5625 HEC 26 . SING CMA HMA3 no N 26 . 5625 HEC 27 . SING CAA CBA no N 27 . 5625 HEC 28 . SING CAA HAA1 no N 28 . 5625 HEC 29 . SING CAA HAA2 no N 29 . 5625 HEC 30 . SING CBA CGA no N 30 . 5625 HEC 31 . SING CBA HBA1 no N 31 . 5625 HEC 32 . SING CBA HBA2 no N 32 . 5625 HEC 33 . DOUB CGA O1A no N 33 . 5625 HEC 34 . SING CGA O2A no N 34 . 5625 HEC 35 . SING O2A H2A no N 35 . 5625 HEC 36 . SING NB C1B yes N 36 . 5625 HEC 37 . SING NB C4B yes N 37 . 5625 HEC 38 . DOUB C1B C2B yes N 38 . 5625 HEC 39 . SING C2B C3B yes N 39 . 5625 HEC 40 . SING C2B CMB no N 40 . 5625 HEC 41 . SING C3B C4B yes N 41 . 5625 HEC 42 . DOUB C3B CAB no E 42 . 5625 HEC 43 . SING CMB HMB1 no N 43 . 5625 HEC 44 . SING CMB HMB2 no N 44 . 5625 HEC 45 . SING CMB HMB3 no N 45 . 5625 HEC 46 . SING CAB CBB no N 46 . 5625 HEC 47 . SING CAB HAB no N 47 . 5625 HEC 48 . SING CBB HBB1 no N 48 . 5625 HEC 49 . SING CBB HBB2 no N 49 . 5625 HEC 50 . SING CBB HBB3 no N 50 . 5625 HEC 51 . SING NC C1C yes N 51 . 5625 HEC 52 . SING NC C4C yes N 52 . 5625 HEC 53 . DOUB C1C C2C yes N 53 . 5625 HEC 54 . SING C2C C3C yes N 54 . 5625 HEC 55 . SING C2C CMC no N 55 . 5625 HEC 56 . SING C3C C4C yes N 56 . 5625 HEC 57 . DOUB C3C CAC no E 57 . 5625 HEC 58 . SING CMC HMC1 no N 58 . 5625 HEC 59 . SING CMC HMC2 no N 59 . 5625 HEC 60 . SING CMC HMC3 no N 60 . 5625 HEC 61 . SING CAC CBC no N 61 . 5625 HEC 62 . SING CAC HAC no N 62 . 5625 HEC 63 . SING CBC HBC1 no N 63 . 5625 HEC 64 . SING CBC HBC2 no N 64 . 5625 HEC 65 . SING CBC HBC3 no N 65 . 5625 HEC 66 . SING ND C1D yes N 66 . 5625 HEC 67 . SING ND C4D yes N 67 . 5625 HEC 68 . DOUB C1D C2D yes N 68 . 5625 HEC 69 . SING C2D C3D yes N 69 . 5625 HEC 70 . SING C2D CMD no N 70 . 5625 HEC 71 . DOUB C3D C4D yes N 71 . 5625 HEC 72 . SING C3D CAD no N 72 . 5625 HEC 73 . SING CMD HMD1 no N 73 . 5625 HEC 74 . SING CMD HMD2 no N 74 . 5625 HEC 75 . SING CMD HMD3 no N 75 . 5625 HEC 76 . SING CAD CBD no N 76 . 5625 HEC 77 . SING CAD HAD1 no N 77 . 5625 HEC 78 . SING CAD HAD2 no N 78 . 5625 HEC 79 . SING CBD CGD no N 79 . 5625 HEC 80 . SING CBD HBD1 no N 80 . 5625 HEC 81 . SING CBD HBD2 no N 81 . 5625 HEC 82 . DOUB CGD O1D no N 82 . 5625 HEC 83 . SING CGD O2D no N 83 . 5625 HEC 84 . SING O2D H2D no N 84 . 5625 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5625 _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 c3' . . . 1 $cyt_c3 . . 2.7 . . mM . . . . 5625 1 2 ampicillin . . . . . . . 127 . . uM . . . . 5625 1 3 kanamicin . . . . . . . 78 . . uM . . . . 5625 1 4 chloramphenicol . . . . . . . 141 . . uM . . . . 5625 1 5 H2O . . . . . . . 92 . . % . . . . 5625 1 6 D2O . . . . . . . 8 . . % . . . . 5625 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5625 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'cytochrome c3' . . . 1 $cyt_c3 . . 2.7 . . mM . . . . 5625 2 2 ampicillin . . . . . . . 127 . . uM . . . . 5625 2 3 kanamicin . . . . . . . 78 . . uM . . . . 5625 2 4 chloramphenicol . . . . . . . 141 . . uM . . . . 5625 2 5 D2O . . . . . . . 100 . . % . . . . 5625 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 5625 _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* 7.1 0.1 pH 5625 1 temperature 303 1 K 5625 1 stop_ save_ save_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_2 _Sample_condition_list.Entry_ID 5625 _Sample_condition_list.ID 2 _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* 7.1 0.1 pH 5625 2 temperature 303 1 K 5625 2 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5625 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5625 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5625 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer BRUKER DRX . 500 . . . 5625 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 5625 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 2D-1H-NOESY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5625 1 2 2D-1H-TOCSY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5625 1 3 2D-1H-COSY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5625 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 5625 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 2D-1H-NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $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 5625 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 2D-1H-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $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 5625 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 2D-1H-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $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 5625 _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 H2O protons . . . . ppm 4.7 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5625 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5625 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 2D-1H-NOESY . . . 5625 1 2 2D-1H-TOCSY . . . 5625 1 3 2D-1H-COSY . . . 5625 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 3.55 0.01 . 1 . . . . . . . . 5625 1 2 . 1 1 1 1 ALA HB1 H 1 0.65 0.01 . 1 . . . . . . . . 5625 1 3 . 1 1 1 1 ALA HB2 H 1 0.65 0.01 . 1 . . . . . . . . 5625 1 4 . 1 1 1 1 ALA HB3 H 1 0.65 0.01 . 1 . . . . . . . . 5625 1 5 . 1 1 2 2 PRO HA H 1 3.31 0.01 . 1 . . . . . . . . 5625 1 6 . 1 1 2 2 PRO HB2 H 1 -0.45 0.01 . 2 . . . . . . . . 5625 1 7 . 1 1 2 2 PRO HB3 H 1 0.72 0.01 . 2 . . . . . . . . 5625 1 8 . 1 1 2 2 PRO HG2 H 1 -0.42 0.01 . 2 . . . . . . . . 5625 1 9 . 1 1 2 2 PRO HG3 H 1 0.44 0.01 . 2 . . . . . . . . 5625 1 10 . 1 1 2 2 PRO HD2 H 1 2.57 0.01 . 2 . . . . . . . . 5625 1 11 . 1 1 2 2 PRO HD3 H 1 1.58 0.01 . 2 . . . . . . . . 5625 1 12 . 1 1 3 3 LYS H H 1 6.59 0.01 . 1 . . . . . . . . 5625 1 13 . 1 1 3 3 LYS HA H 1 2.63 0.01 . 1 . . . . . . . . 5625 1 14 . 1 1 3 3 LYS HB2 H 1 0.72 0.01 . 2 . . . . . . . . 5625 1 15 . 1 1 3 3 LYS HG2 H 1 0.61 0.01 . 2 . . . . . . . . 5625 1 16 . 1 1 3 3 LYS HD2 H 1 1.08 0.01 . 2 . . . . . . . . 5625 1 17 . 1 1 3 3 LYS HE2 H 1 2.58 0.01 . 2 . . . . . . . . 5625 1 18 . 1 1 4 4 ALA H H 1 6.58 0.01 . 1 . . . . . . . . 5625 1 19 . 1 1 4 4 ALA HA H 1 -2.52 0.01 . 1 . . . . . . . . 5625 1 20 . 1 1 4 4 ALA HB1 H 1 0.22 0.01 . 1 . . . . . . . . 5625 1 21 . 1 1 4 4 ALA HB2 H 1 0.22 0.01 . 1 . . . . . . . . 5625 1 22 . 1 1 4 4 ALA HB3 H 1 0.22 0.01 . 1 . . . . . . . . 5625 1 23 . 1 1 5 5 PRO HA H 1 4.51 0.01 . 1 . . . . . . . . 5625 1 24 . 1 1 5 5 PRO HB2 H 1 2.39 0.01 . 2 . . . . . . . . 5625 1 25 . 1 1 5 5 PRO HB3 H 1 3.62 0.01 . 2 . . . . . . . . 5625 1 26 . 1 1 5 5 PRO HG2 H 1 3.78 0.01 . 2 . . . . . . . . 5625 1 27 . 1 1 5 5 PRO HG3 H 1 2.65 0.01 . 2 . . . . . . . . 5625 1 28 . 1 1 5 5 PRO HD2 H 1 -1.84 0.01 . 1 . . . . . . . . 5625 1 29 . 1 1 5 5 PRO HD3 H 1 -1.84 0.01 . 1 . . . . . . . . 5625 1 30 . 1 1 6 6 ALA H H 1 8.56 0.01 . 1 . . . . . . . . 5625 1 31 . 1 1 6 6 ALA HA H 1 4.97 0.01 . 1 . . . . . . . . 5625 1 32 . 1 1 6 6 ALA HB1 H 1 1.88 0.01 . 1 . . . . . . . . 5625 1 33 . 1 1 6 6 ALA HB2 H 1 1.88 0.01 . 1 . . . . . . . . 5625 1 34 . 1 1 6 6 ALA HB3 H 1 1.88 0.01 . 1 . . . . . . . . 5625 1 35 . 1 1 7 7 ASP H H 1 9.46 0.01 . 1 . . . . . . . . 5625 1 36 . 1 1 7 7 ASP HA H 1 6.28 0.01 . 1 . . . . . . . . 5625 1 37 . 1 1 7 7 ASP HB2 H 1 3.09 0.01 . 2 . . . . . . . . 5625 1 38 . 1 1 7 7 ASP HB3 H 1 3.39 0.01 . 2 . . . . . . . . 5625 1 39 . 1 1 8 8 GLY H H 1 9.03 0.01 . 1 . . . . . . . . 5625 1 40 . 1 1 8 8 GLY HA2 H 1 3.48 0.01 . 2 . . . . . . . . 5625 1 41 . 1 1 8 8 GLY HA3 H 1 4.25 0.01 . 2 . . . . . . . . 5625 1 42 . 1 1 9 9 LEU H H 1 7.47 0.01 . 1 . . . . . . . . 5625 1 43 . 1 1 9 9 LEU HA H 1 4.33 0.01 . 1 . . . . . . . . 5625 1 44 . 1 1 9 9 LEU HB2 H 1 2.40 0.01 . 2 . . . . . . . . 5625 1 45 . 1 1 9 9 LEU HB3 H 1 2.52 0.01 . 2 . . . . . . . . 5625 1 46 . 1 1 9 9 LEU HG H 1 2.19 0.01 . 1 . . . . . . . . 5625 1 47 . 1 1 9 9 LEU HD11 H 1 1.00 0.01 . 2 . . . . . . . . 5625 1 48 . 1 1 9 9 LEU HD12 H 1 1.00 0.01 . 2 . . . . . . . . 5625 1 49 . 1 1 9 9 LEU HD13 H 1 1.00 0.01 . 2 . . . . . . . . 5625 1 50 . 1 1 9 9 LEU HD21 H 1 1.62 0.01 . 2 . . . . . . . . 5625 1 51 . 1 1 9 9 LEU HD22 H 1 1.62 0.01 . 2 . . . . . . . . 5625 1 52 . 1 1 9 9 LEU HD23 H 1 1.62 0.01 . 2 . . . . . . . . 5625 1 53 . 1 1 10 10 LYS H H 1 8.64 0.01 . 1 . . . . . . . . 5625 1 54 . 1 1 10 10 LYS HA H 1 4.05 0.01 . 1 . . . . . . . . 5625 1 55 . 1 1 10 10 LYS HB2 H 1 1.43 0.01 . 2 . . . . . . . . 5625 1 56 . 1 1 10 10 LYS HB3 H 1 1.16 0.01 . 2 . . . . . . . . 5625 1 57 . 1 1 10 10 LYS HG2 H 1 1.03 0.01 . 1 . . . . . . . . 5625 1 58 . 1 1 10 10 LYS HG3 H 1 1.03 0.01 . 1 . . . . . . . . 5625 1 59 . 1 1 10 10 LYS HD2 H 1 1.54 0.01 . 1 . . . . . . . . 5625 1 60 . 1 1 10 10 LYS HD3 H 1 1.54 0.01 . 1 . . . . . . . . 5625 1 61 . 1 1 10 10 LYS HE2 H 1 2.88 0.01 . 2 . . . . . . . . 5625 1 62 . 1 1 10 10 LYS HE3 H 1 2.84 0.01 . 2 . . . . . . . . 5625 1 63 . 1 1 11 11 MET H H 1 8.51 0.01 . 1 . . . . . . . . 5625 1 64 . 1 1 11 11 MET HA H 1 3.58 0.01 . 1 . . . . . . . . 5625 1 65 . 1 1 11 11 MET HB2 H 1 0.62 0.01 . 2 . . . . . . . . 5625 1 66 . 1 1 11 11 MET HB3 H 1 0.99 0.01 . 2 . . . . . . . . 5625 1 67 . 1 1 11 11 MET HG2 H 1 0.82 0.01 . 1 . . . . . . . . 5625 1 68 . 1 1 11 11 MET HG3 H 1 0.82 0.01 . 1 . . . . . . . . 5625 1 69 . 1 1 11 11 MET HE1 H 1 -0.59 0.01 . 1 . . . . . . . . 5625 1 70 . 1 1 11 11 MET HE2 H 1 -0.59 0.01 . 1 . . . . . . . . 5625 1 71 . 1 1 11 11 MET HE3 H 1 -0.59 0.01 . 1 . . . . . . . . 5625 1 72 . 1 1 12 12 GLU H H 1 8.08 0.01 . 1 . . . . . . . . 5625 1 73 . 1 1 12 12 GLU HA H 1 4.80 0.01 . 1 . . . . . . . . 5625 1 74 . 1 1 12 12 GLU HB2 H 1 1.49 0.01 . 2 . . . . . . . . 5625 1 75 . 1 1 12 12 GLU HB3 H 1 1.50 0.01 . 2 . . . . . . . . 5625 1 76 . 1 1 12 12 GLU HG2 H 1 2.01 0.01 . 2 . . . . . . . . 5625 1 77 . 1 1 13 13 ALA H H 1 9.84 0.01 . 1 . . . . . . . . 5625 1 78 . 1 1 13 13 ALA HA H 1 4.25 0.01 . 1 . . . . . . . . 5625 1 79 . 1 1 13 13 ALA HB1 H 1 1.12 0.01 . 1 . . . . . . . . 5625 1 80 . 1 1 13 13 ALA HB2 H 1 1.12 0.01 . 1 . . . . . . . . 5625 1 81 . 1 1 13 13 ALA HB3 H 1 1.12 0.01 . 1 . . . . . . . . 5625 1 82 . 1 1 14 14 THR H H 1 10.12 0.01 . 1 . . . . . . . . 5625 1 83 . 1 1 14 14 THR HA H 1 5.03 0.01 . 1 . . . . . . . . 5625 1 84 . 1 1 14 14 THR HB H 1 4.81 0.01 . 1 . . . . . . . . 5625 1 85 . 1 1 14 14 THR HG21 H 1 1.61 0.01 . 1 . . . . . . . . 5625 1 86 . 1 1 14 14 THR HG22 H 1 1.61 0.01 . 1 . . . . . . . . 5625 1 87 . 1 1 14 14 THR HG23 H 1 1.61 0.01 . 1 . . . . . . . . 5625 1 88 . 1 1 14 14 THR HG1 H 1 7.34 0.01 . 1 . . . . . . . . 5625 1 89 . 1 1 15 15 LYS H H 1 8.42 0.01 . 1 . . . . . . . . 5625 1 90 . 1 1 15 15 LYS HA H 1 4.58 0.01 . 1 . . . . . . . . 5625 1 91 . 1 1 15 15 LYS HB2 H 1 2.08 0.01 . 1 . . . . . . . . 5625 1 92 . 1 1 15 15 LYS HB3 H 1 2.08 0.01 . 1 . . . . . . . . 5625 1 93 . 1 1 15 15 LYS HG2 H 1 2.32 0.01 . 2 . . . . . . . . 5625 1 94 . 1 1 15 15 LYS HG3 H 1 1.74 0.01 . 2 . . . . . . . . 5625 1 95 . 1 1 15 15 LYS HD2 H 1 1.83 0.01 . 1 . . . . . . . . 5625 1 96 . 1 1 15 15 LYS HD3 H 1 1.83 0.01 . 1 . . . . . . . . 5625 1 97 . 1 1 15 15 LYS HE2 H 1 3.15 0.01 . 1 . . . . . . . . 5625 1 98 . 1 1 15 15 LYS HE3 H 1 3.15 0.01 . 1 . . . . . . . . 5625 1 99 . 1 1 16 16 GLN H H 1 9.30 0.01 . 1 . . . . . . . . 5625 1 100 . 1 1 16 16 GLN HA H 1 5.89 0.01 . 1 . . . . . . . . 5625 1 101 . 1 1 16 16 GLN HB2 H 1 3.56 0.01 . 2 . . . . . . . . 5625 1 102 . 1 1 16 16 GLN HB3 H 1 3.36 0.01 . 2 . . . . . . . . 5625 1 103 . 1 1 16 16 GLN HG2 H 1 2.67 0.01 . 2 . . . . . . . . 5625 1 104 . 1 1 16 16 GLN HG3 H 1 5.50 0.01 . 2 . . . . . . . . 5625 1 105 . 1 1 17 17 PRO HA H 1 4.85 0.01 . 1 . . . . . . . . 5625 1 106 . 1 1 17 17 PRO HB2 H 1 2.21 0.01 . 2 . . . . . . . . 5625 1 107 . 1 1 17 17 PRO HB3 H 1 1.75 0.01 . 2 . . . . . . . . 5625 1 108 . 1 1 17 17 PRO HG2 H 1 2.08 0.01 . 1 . . . . . . . . 5625 1 109 . 1 1 17 17 PRO HG3 H 1 2.08 0.01 . 1 . . . . . . . . 5625 1 110 . 1 1 17 17 PRO HD2 H 1 4.13 0.01 . 2 . . . . . . . . 5625 1 111 . 1 1 17 17 PRO HD3 H 1 3.71 0.01 . 2 . . . . . . . . 5625 1 112 . 1 1 18 18 VAL H H 1 7.84 0.01 . 1 . . . . . . . . 5625 1 113 . 1 1 18 18 VAL HA H 1 4.17 0.01 . 1 . . . . . . . . 5625 1 114 . 1 1 18 18 VAL HB H 1 -0.88 0.01 . 1 . . . . . . . . 5625 1 115 . 1 1 18 18 VAL HG11 H 1 -1.31 0.01 . 2 . . . . . . . . 5625 1 116 . 1 1 18 18 VAL HG12 H 1 -1.31 0.01 . 2 . . . . . . . . 5625 1 117 . 1 1 18 18 VAL HG13 H 1 -1.31 0.01 . 2 . . . . . . . . 5625 1 118 . 1 1 18 18 VAL HG21 H 1 -2.07 0.01 . 2 . . . . . . . . 5625 1 119 . 1 1 18 18 VAL HG22 H 1 -2.07 0.01 . 2 . . . . . . . . 5625 1 120 . 1 1 18 18 VAL HG23 H 1 -2.07 0.01 . 2 . . . . . . . . 5625 1 121 . 1 1 19 19 VAL H H 1 7.60 0.01 . 1 . . . . . . . . 5625 1 122 . 1 1 19 19 VAL HA H 1 3.87 0.01 . 1 . . . . . . . . 5625 1 123 . 1 1 19 19 VAL HB H 1 1.44 0.01 . 1 . . . . . . . . 5625 1 124 . 1 1 19 19 VAL HG11 H 1 0.66 0.01 . 2 . . . . . . . . 5625 1 125 . 1 1 19 19 VAL HG12 H 1 0.66 0.01 . 2 . . . . . . . . 5625 1 126 . 1 1 19 19 VAL HG13 H 1 0.66 0.01 . 2 . . . . . . . . 5625 1 127 . 1 1 19 19 VAL HG21 H 1 0.41 0.01 . 2 . . . . . . . . 5625 1 128 . 1 1 19 19 VAL HG22 H 1 0.41 0.01 . 2 . . . . . . . . 5625 1 129 . 1 1 19 19 VAL HG23 H 1 0.41 0.01 . 2 . . . . . . . . 5625 1 130 . 1 1 20 20 PHE H H 1 8.97 0.01 . 1 . . . . . . . . 5625 1 131 . 1 1 20 20 PHE HA H 1 3.48 0.01 . 1 . . . . . . . . 5625 1 132 . 1 1 20 20 PHE HB2 H 1 1.55 0.01 . 2 . . . . . . . . 5625 1 133 . 1 1 20 20 PHE HB3 H 1 0.79 0.01 . 2 . . . . . . . . 5625 1 134 . 1 1 20 20 PHE HD1 H 1 6.00 0.01 . 3 . . . . . . . . 5625 1 135 . 1 1 20 20 PHE HD2 H 1 5.08 0.01 . 3 . . . . . . . . 5625 1 136 . 1 1 21 21 ASN H H 1 9.03 0.01 . 1 . . . . . . . . 5625 1 137 . 1 1 21 21 ASN HA H 1 6.15 0.01 . 1 . . . . . . . . 5625 1 138 . 1 1 21 21 ASN HB2 H 1 2.92 0.01 . 1 . . . . . . . . 5625 1 139 . 1 1 21 21 ASN HB3 H 1 2.92 0.01 . 1 . . . . . . . . 5625 1 140 . 1 1 21 21 ASN HD21 H 1 7.98 0.01 . 2 . . . . . . . . 5625 1 141 . 1 1 21 21 ASN HD22 H 1 5.93 0.01 . 2 . . . . . . . . 5625 1 142 . 1 1 22 22 HIS H H 1 11.89 0.01 . 1 . . . . . . . . 5625 1 143 . 1 1 22 22 HIS HA H 1 8.86 0.01 . 1 . . . . . . . . 5625 1 144 . 1 1 22 22 HIS HB2 H 1 10.68 0.01 . 2 . . . . . . . . 5625 1 145 . 1 1 22 22 HIS HB3 H 1 9.24 0.01 . 2 . . . . . . . . 5625 1 146 . 1 1 23 23 SER H H 1 11.94 0.01 . 1 . . . . . . . . 5625 1 147 . 1 1 23 23 SER HA H 1 5.52 0.01 . 1 . . . . . . . . 5625 1 148 . 1 1 23 23 SER HB2 H 1 4.97 0.01 . 2 . . . . . . . . 5625 1 149 . 1 1 23 23 SER HB3 H 1 4.52 0.01 . 2 . . . . . . . . 5625 1 150 . 1 1 24 24 THR H H 1 8.10 0.01 . 1 . . . . . . . . 5625 1 151 . 1 1 24 24 THR HA H 1 4.61 0.01 . 1 . . . . . . . . 5625 1 152 . 1 1 24 24 THR HB H 1 2.87 0.01 . 1 . . . . . . . . 5625 1 153 . 1 1 24 24 THR HG21 H 1 0.25 0.01 . 1 . . . . . . . . 5625 1 154 . 1 1 24 24 THR HG22 H 1 0.25 0.01 . 1 . . . . . . . . 5625 1 155 . 1 1 24 24 THR HG23 H 1 0.25 0.01 . 1 . . . . . . . . 5625 1 156 . 1 1 24 24 THR HG1 H 1 4.13 0.01 . 1 . . . . . . . . 5625 1 157 . 1 1 25 25 HIS H H 1 10.39 0.01 . 1 . . . . . . . . 5625 1 158 . 1 1 25 25 HIS HA H 1 7.44 0.01 . 1 . . . . . . . . 5625 1 159 . 1 1 25 25 HIS HB2 H 1 9.58 0.01 . 2 . . . . . . . . 5625 1 160 . 1 1 25 25 HIS HB3 H 1 10.57 0.01 . 2 . . . . . . . . 5625 1 161 . 1 1 26 26 LYS H H 1 8.76 0.01 . 1 . . . . . . . . 5625 1 162 . 1 1 26 26 LYS HA H 1 5.61 0.01 . 1 . . . . . . . . 5625 1 163 . 1 1 26 26 LYS HB2 H 1 2.75 0.01 . 2 . . . . . . . . 5625 1 164 . 1 1 26 26 LYS HG2 H 1 2.37 0.01 . 2 . . . . . . . . 5625 1 165 . 1 1 26 26 LYS HD2 H 1 2.28 0.01 . 2 . . . . . . . . 5625 1 166 . 1 1 26 26 LYS HE2 H 1 3.47 0.01 . 2 . . . . . . . . 5625 1 167 . 1 1 27 27 SER H H 1 9.09 0.01 . 1 . . . . . . . . 5625 1 168 . 1 1 27 27 SER HA H 1 4.76 0.01 . 1 . . . . . . . . 5625 1 169 . 1 1 27 27 SER HB2 H 1 4.42 0.01 . 2 . . . . . . . . 5625 1 170 . 1 1 27 27 SER HB3 H 1 4.28 0.01 . 2 . . . . . . . . 5625 1 171 . 1 1 28 28 VAL H H 1 8.69 0.01 . 1 . . . . . . . . 5625 1 172 . 1 1 28 28 VAL HA H 1 4.24 0.01 . 1 . . . . . . . . 5625 1 173 . 1 1 28 28 VAL HB H 1 2.70 0.01 . 1 . . . . . . . . 5625 1 174 . 1 1 28 28 VAL HG11 H 1 0.45 0.01 . 2 . . . . . . . . 5625 1 175 . 1 1 28 28 VAL HG12 H 1 0.45 0.01 . 2 . . . . . . . . 5625 1 176 . 1 1 28 28 VAL HG13 H 1 0.45 0.01 . 2 . . . . . . . . 5625 1 177 . 1 1 28 28 VAL HG21 H 1 0.61 0.01 . 2 . . . . . . . . 5625 1 178 . 1 1 28 28 VAL HG22 H 1 0.61 0.01 . 2 . . . . . . . . 5625 1 179 . 1 1 28 28 VAL HG23 H 1 0.61 0.01 . 2 . . . . . . . . 5625 1 180 . 1 1 29 29 LYS H H 1 8.57 0.01 . 1 . . . . . . . . 5625 1 181 . 1 1 29 29 LYS HA H 1 4.60 0.01 . 1 . . . . . . . . 5625 1 182 . 1 1 29 29 LYS HB2 H 1 1.94 0.01 . 2 . . . . . . . . 5625 1 183 . 1 1 29 29 LYS HB3 H 1 2.04 0.01 . 2 . . . . . . . . 5625 1 184 . 1 1 29 29 LYS HG2 H 1 1.76 0.01 . 2 . . . . . . . . 5625 1 185 . 1 1 29 29 LYS HG3 H 1 1.70 0.01 . 2 . . . . . . . . 5625 1 186 . 1 1 29 29 LYS HE2 H 1 3.24 0.01 . 1 . . . . . . . . 5625 1 187 . 1 1 29 29 LYS HE3 H 1 3.24 0.01 . 1 . . . . . . . . 5625 1 188 . 1 1 30 30 CYS H H 1 8.32 0.01 . 1 . . . . . . . . 5625 1 189 . 1 1 30 30 CYS HA H 1 4.79 0.01 . 1 . . . . . . . . 5625 1 190 . 1 1 30 30 CYS HB2 H 1 2.91 0.01 . 2 . . . . . . . . 5625 1 191 . 1 1 30 30 CYS HB3 H 1 2.27 0.01 . 2 . . . . . . . . 5625 1 192 . 1 1 31 31 GLY H H 1 9.17 0.01 . 1 . . . . . . . . 5625 1 193 . 1 1 31 31 GLY HA2 H 1 5.57 0.01 . 2 . . . . . . . . 5625 1 194 . 1 1 31 31 GLY HA3 H 1 4.59 0.01 . 2 . . . . . . . . 5625 1 195 . 1 1 32 32 ASP H H 1 8.16 0.01 . 1 . . . . . . . . 5625 1 196 . 1 1 32 32 ASP HA H 1 5.09 0.01 . 1 . . . . . . . . 5625 1 197 . 1 1 32 32 ASP HB2 H 1 1.92 0.01 . 2 . . . . . . . . 5625 1 198 . 1 1 32 32 ASP HB3 H 1 2.54 0.01 . 2 . . . . . . . . 5625 1 199 . 1 1 33 33 CYS H H 1 7.08 0.01 . 1 . . . . . . . . 5625 1 200 . 1 1 33 33 CYS HA H 1 3.09 0.01 . 1 . . . . . . . . 5625 1 201 . 1 1 33 33 CYS HB2 H 1 1.13 0.01 . 2 . . . . . . . . 5625 1 202 . 1 1 33 33 CYS HB3 H 1 -2.75 0.01 . 2 . . . . . . . . 5625 1 203 . 1 1 34 34 HIS H H 1 10.63 0.01 . 1 . . . . . . . . 5625 1 204 . 1 1 34 34 HIS HA H 1 7.14 0.01 . 1 . . . . . . . . 5625 1 205 . 1 1 34 34 HIS HB2 H 1 6.10 0.01 . 2 . . . . . . . . 5625 1 206 . 1 1 34 34 HIS HB3 H 1 13.97 0.01 . 2 . . . . . . . . 5625 1 207 . 1 1 35 35 HIS H H 1 11.72 0.01 . 1 . . . . . . . . 5625 1 208 . 1 1 35 35 HIS HA H 1 9.10 0.01 . 1 . . . . . . . . 5625 1 209 . 1 1 35 35 HIS HB2 H 1 11.37 0.01 . 2 . . . . . . . . 5625 1 210 . 1 1 35 35 HIS HB3 H 1 8.28 0.01 . 2 . . . . . . . . 5625 1 211 . 1 1 36 36 PRO HA H 1 6.46 0.01 . 1 . . . . . . . . 5625 1 212 . 1 1 36 36 PRO HB2 H 1 3.19 0.01 . 2 . . . . . . . . 5625 1 213 . 1 1 36 36 PRO HB3 H 1 3.45 0.01 . 2 . . . . . . . . 5625 1 214 . 1 1 36 36 PRO HG2 H 1 3.80 0.01 . 2 . . . . . . . . 5625 1 215 . 1 1 36 36 PRO HG3 H 1 3.45 0.01 . 2 . . . . . . . . 5625 1 216 . 1 1 36 36 PRO HD2 H 1 6.59 0.01 . 2 . . . . . . . . 5625 1 217 . 1 1 36 36 PRO HD3 H 1 6.30 0.01 . 2 . . . . . . . . 5625 1 218 . 1 1 37 37 VAL H H 1 10.28 0.01 . 1 . . . . . . . . 5625 1 219 . 1 1 37 37 VAL HA H 1 4.70 0.01 . 1 . . . . . . . . 5625 1 220 . 1 1 37 37 VAL HB H 1 2.47 0.01 . 1 . . . . . . . . 5625 1 221 . 1 1 37 37 VAL HG11 H 1 1.52 0.01 . 2 . . . . . . . . 5625 1 222 . 1 1 37 37 VAL HG12 H 1 1.52 0.01 . 2 . . . . . . . . 5625 1 223 . 1 1 37 37 VAL HG13 H 1 1.52 0.01 . 2 . . . . . . . . 5625 1 224 . 1 1 37 37 VAL HG21 H 1 0.03 0.01 . 2 . . . . . . . . 5625 1 225 . 1 1 37 37 VAL HG22 H 1 0.03 0.01 . 2 . . . . . . . . 5625 1 226 . 1 1 37 37 VAL HG23 H 1 0.03 0.01 . 2 . . . . . . . . 5625 1 227 . 1 1 38 38 ASN H H 1 9.74 0.01 . 1 . . . . . . . . 5625 1 228 . 1 1 38 38 ASN HA H 1 4.38 0.01 . 1 . . . . . . . . 5625 1 229 . 1 1 38 38 ASN HB2 H 1 2.80 0.01 . 2 . . . . . . . . 5625 1 230 . 1 1 38 38 ASN HB3 H 1 3.05 0.01 . 2 . . . . . . . . 5625 1 231 . 1 1 38 38 ASN HD21 H 1 7.49 0.01 . 2 . . . . . . . . 5625 1 232 . 1 1 38 38 ASN HD22 H 1 6.58 0.01 . 2 . . . . . . . . 5625 1 233 . 1 1 39 39 GLY H H 1 9.15 0.01 . 1 . . . . . . . . 5625 1 234 . 1 1 39 39 GLY HA2 H 1 4.11 0.01 . 2 . . . . . . . . 5625 1 235 . 1 1 39 39 GLY HA3 H 1 4.53 0.01 . 2 . . . . . . . . 5625 1 236 . 1 1 40 40 LYS H H 1 8.10 0.01 . 1 . . . . . . . . 5625 1 237 . 1 1 40 40 LYS HA H 1 5.36 0.01 . 1 . . . . . . . . 5625 1 238 . 1 1 40 40 LYS HB2 H 1 2.26 0.01 . 2 . . . . . . . . 5625 1 239 . 1 1 40 40 LYS HB3 H 1 2.14 0.01 . 2 . . . . . . . . 5625 1 240 . 1 1 40 40 LYS HG2 H 1 1.78 0.01 . 1 . . . . . . . . 5625 1 241 . 1 1 40 40 LYS HG3 H 1 1.78 0.01 . 1 . . . . . . . . 5625 1 242 . 1 1 40 40 LYS HD2 H 1 1.95 0.01 . 1 . . . . . . . . 5625 1 243 . 1 1 40 40 LYS HD3 H 1 1.95 0.01 . 1 . . . . . . . . 5625 1 244 . 1 1 40 40 LYS HE2 H 1 3.23 0.01 . 1 . . . . . . . . 5625 1 245 . 1 1 40 40 LYS HE3 H 1 3.23 0.01 . 1 . . . . . . . . 5625 1 246 . 1 1 41 41 GLU H H 1 9.67 0.01 . 1 . . . . . . . . 5625 1 247 . 1 1 41 41 GLU HA H 1 5.35 0.01 . 1 . . . . . . . . 5625 1 248 . 1 1 41 41 GLU HB2 H 1 2.67 0.01 . 2 . . . . . . . . 5625 1 249 . 1 1 41 41 GLU HB3 H 1 3.11 0.01 . 2 . . . . . . . . 5625 1 250 . 1 1 41 41 GLU HG2 H 1 3.67 0.01 . 2 . . . . . . . . 5625 1 251 . 1 1 41 41 GLU HG3 H 1 3.36 0.01 . 2 . . . . . . . . 5625 1 252 . 1 1 42 42 ASP H H 1 9.21 0.01 . 1 . . . . . . . . 5625 1 253 . 1 1 42 42 ASP HA H 1 5.55 0.01 . 1 . . . . . . . . 5625 1 254 . 1 1 42 42 ASP HB2 H 1 4.34 0.01 . 2 . . . . . . . . 5625 1 255 . 1 1 42 42 ASP HB3 H 1 3.29 0.01 . 2 . . . . . . . . 5625 1 256 . 1 1 43 43 TYR H H 1 9.44 0.01 . 1 . . . . . . . . 5625 1 257 . 1 1 43 43 TYR HA H 1 6.82 0.01 . 1 . . . . . . . . 5625 1 258 . 1 1 43 43 TYR HB2 H 1 2.48 0.01 . 2 . . . . . . . . 5625 1 259 . 1 1 43 43 TYR HB3 H 1 2.94 0.01 . 2 . . . . . . . . 5625 1 260 . 1 1 43 43 TYR HD1 H 1 5.54 0.01 . 1 . . . . . . . . 5625 1 261 . 1 1 43 43 TYR HE1 H 1 5.36 0.01 . 1 . . . . . . . . 5625 1 262 . 1 1 43 43 TYR HE2 H 1 5.36 0.01 . 1 . . . . . . . . 5625 1 263 . 1 1 43 43 TYR HD2 H 1 5.54 0.01 . 1 . . . . . . . . 5625 1 264 . 1 1 44 44 ARG H H 1 8.66 0.01 . 1 . . . . . . . . 5625 1 265 . 1 1 44 44 ARG HA H 1 4.59 0.01 . 1 . . . . . . . . 5625 1 266 . 1 1 44 44 ARG HB2 H 1 2.02 0.01 . 1 . . . . . . . . 5625 1 267 . 1 1 44 44 ARG HB3 H 1 2.02 0.01 . 1 . . . . . . . . 5625 1 268 . 1 1 44 44 ARG HG2 H 1 2.00 0.01 . 2 . . . . . . . . 5625 1 269 . 1 1 44 44 ARG HG3 H 1 2.01 0.01 . 2 . . . . . . . . 5625 1 270 . 1 1 44 44 ARG HD2 H 1 3.14 0.01 . 2 . . . . . . . . 5625 1 271 . 1 1 44 44 ARG HD3 H 1 3.44 0.01 . 2 . . . . . . . . 5625 1 272 . 1 1 44 44 ARG HE H 1 8.80 0.01 . 1 . . . . . . . . 5625 1 273 . 1 1 45 45 LYS H H 1 8.26 0.01 . 1 . . . . . . . . 5625 1 274 . 1 1 45 45 LYS HA H 1 3.50 0.01 . 1 . . . . . . . . 5625 1 275 . 1 1 45 45 LYS HB2 H 1 1.38 0.01 . 2 . . . . . . . . 5625 1 276 . 1 1 45 45 LYS HB3 H 1 1.66 0.01 . 2 . . . . . . . . 5625 1 277 . 1 1 45 45 LYS HG2 H 1 1.16 0.01 . 2 . . . . . . . . 5625 1 278 . 1 1 45 45 LYS HD2 H 1 1.62 0.01 . 1 . . . . . . . . 5625 1 279 . 1 1 45 45 LYS HD3 H 1 1.62 0.01 . 1 . . . . . . . . 5625 1 280 . 1 1 45 45 LYS HE2 H 1 2.97 0.01 . 2 . . . . . . . . 5625 1 281 . 1 1 45 45 LYS HE3 H 1 2.98 0.01 . 2 . . . . . . . . 5625 1 282 . 1 1 46 46 CYS H H 1 8.06 0.01 . 1 . . . . . . . . 5625 1 283 . 1 1 46 46 CYS HA H 1 1.27 0.01 . 1 . . . . . . . . 5625 1 284 . 1 1 46 46 CYS HB2 H 1 0.89 0.01 . 2 . . . . . . . . 5625 1 285 . 1 1 46 46 CYS HB3 H 1 0.04 0.01 . 2 . . . . . . . . 5625 1 286 . 1 1 47 47 GLY H H 1 8.49 0.01 . 1 . . . . . . . . 5625 1 287 . 1 1 47 47 GLY HA2 H 1 5.88 0.01 . 2 . . . . . . . . 5625 1 288 . 1 1 47 47 GLY HA3 H 1 3.86 0.01 . 2 . . . . . . . . 5625 1 289 . 1 1 48 48 THR H H 1 7.36 0.01 . 1 . . . . . . . . 5625 1 290 . 1 1 48 48 THR HA H 1 3.98 0.01 . 1 . . . . . . . . 5625 1 291 . 1 1 48 48 THR HB H 1 4.08 0.01 . 1 . . . . . . . . 5625 1 292 . 1 1 48 48 THR HG21 H 1 1.44 0.01 . 1 . . . . . . . . 5625 1 293 . 1 1 48 48 THR HG22 H 1 1.44 0.01 . 1 . . . . . . . . 5625 1 294 . 1 1 48 48 THR HG23 H 1 1.44 0.01 . 1 . . . . . . . . 5625 1 295 . 1 1 48 48 THR HG1 H 1 6.87 0.01 . 1 . . . . . . . . 5625 1 296 . 1 1 49 49 ALA H H 1 8.60 0.01 . 1 . . . . . . . . 5625 1 297 . 1 1 49 49 ALA HA H 1 4.74 0.01 . 1 . . . . . . . . 5625 1 298 . 1 1 49 49 ALA HB1 H 1 1.55 0.01 . 1 . . . . . . . . 5625 1 299 . 1 1 49 49 ALA HB2 H 1 1.55 0.01 . 1 . . . . . . . . 5625 1 300 . 1 1 49 49 ALA HB3 H 1 1.55 0.01 . 1 . . . . . . . . 5625 1 301 . 1 1 50 50 GLY H H 1 9.19 0.01 . 1 . . . . . . . . 5625 1 302 . 1 1 50 50 GLY HA2 H 1 3.76 0.01 . 2 . . . . . . . . 5625 1 303 . 1 1 50 50 GLY HA3 H 1 4.32 0.01 . 2 . . . . . . . . 5625 1 304 . 1 1 51 51 CYS H H 1 9.26 0.01 . 1 . . . . . . . . 5625 1 305 . 1 1 51 51 CYS HA H 1 4.06 0.01 . 1 . . . . . . . . 5625 1 306 . 1 1 51 51 CYS HB2 H 1 4.34 0.01 . 2 . . . . . . . . 5625 1 307 . 1 1 51 51 CYS HB3 H 1 5.13 0.01 . 2 . . . . . . . . 5625 1 308 . 1 1 52 52 HIS H H 1 12.61 0.01 . 1 . . . . . . . . 5625 1 309 . 1 1 52 52 HIS HA H 1 10.85 0.01 . 1 . . . . . . . . 5625 1 310 . 1 1 52 52 HIS HB2 H 1 9.38 0.01 . 2 . . . . . . . . 5625 1 311 . 1 1 52 52 HIS HB3 H 1 16.11 0.01 . 2 . . . . . . . . 5625 1 312 . 1 1 52 52 HIS HD1 H 1 12.96 0.01 . 1 . . . . . . . . 5625 1 313 . 1 1 53 53 ASP H H 1 9.62 0.01 . 1 . . . . . . . . 5625 1 314 . 1 1 53 53 ASP HA H 1 5.76 0.01 . 1 . . . . . . . . 5625 1 315 . 1 1 53 53 ASP HB2 H 1 3.72 0.01 . 2 . . . . . . . . 5625 1 316 . 1 1 53 53 ASP HB3 H 1 3.36 0.01 . 2 . . . . . . . . 5625 1 317 . 1 1 54 54 SER H H 1 9.85 0.01 . 1 . . . . . . . . 5625 1 318 . 1 1 54 54 SER HA H 1 5.56 0.01 . 1 . . . . . . . . 5625 1 319 . 1 1 54 54 SER HB2 H 1 4.53 0.01 . 2 . . . . . . . . 5625 1 320 . 1 1 54 54 SER HB3 H 1 5.10 0.01 . 2 . . . . . . . . 5625 1 321 . 1 1 55 55 MET H H 1 9.73 0.01 . 1 . . . . . . . . 5625 1 322 . 1 1 55 55 MET HA H 1 5.68 0.01 . 1 . . . . . . . . 5625 1 323 . 1 1 55 55 MET HB2 H 1 2.41 0.01 . 2 . . . . . . . . 5625 1 324 . 1 1 55 55 MET HB3 H 1 2.82 0.01 . 2 . . . . . . . . 5625 1 325 . 1 1 55 55 MET HG2 H 1 3.38 0.01 . 2 . . . . . . . . 5625 1 326 . 1 1 55 55 MET HG3 H 1 2.89 0.01 . 2 . . . . . . . . 5625 1 327 . 1 1 55 55 MET HE1 H 1 2.18 0.01 . 1 . . . . . . . . 5625 1 328 . 1 1 55 55 MET HE2 H 1 2.18 0.01 . 1 . . . . . . . . 5625 1 329 . 1 1 55 55 MET HE3 H 1 2.18 0.01 . 1 . . . . . . . . 5625 1 330 . 1 1 56 56 ASP H H 1 7.70 0.01 . 1 . . . . . . . . 5625 1 331 . 1 1 56 56 ASP HA H 1 5.08 0.01 . 1 . . . . . . . . 5625 1 332 . 1 1 56 56 ASP HB2 H 1 3.06 0.01 . 2 . . . . . . . . 5625 1 333 . 1 1 56 56 ASP HB3 H 1 3.25 0.01 . 2 . . . . . . . . 5625 1 334 . 1 1 57 57 LYS H H 1 9.17 0.01 . 1 . . . . . . . . 5625 1 335 . 1 1 57 57 LYS HA H 1 4.87 0.01 . 1 . . . . . . . . 5625 1 336 . 1 1 57 57 LYS HB2 H 1 1.72 0.01 . 2 . . . . . . . . 5625 1 337 . 1 1 57 57 LYS HB3 H 1 1.81 0.01 . 2 . . . . . . . . 5625 1 338 . 1 1 57 57 LYS HG2 H 1 1.31 0.01 . 2 . . . . . . . . 5625 1 339 . 1 1 57 57 LYS HG3 H 1 1.30 0.01 . 2 . . . . . . . . 5625 1 340 . 1 1 57 57 LYS HD2 H 1 1.03 0.01 . 2 . . . . . . . . 5625 1 341 . 1 1 57 57 LYS HD3 H 1 1.05 0.01 . 2 . . . . . . . . 5625 1 342 . 1 1 57 57 LYS HE2 H 1 2.52 0.01 . 2 . . . . . . . . 5625 1 343 . 1 1 57 57 LYS HE3 H 1 2.48 0.01 . 2 . . . . . . . . 5625 1 344 . 1 1 58 58 LYS H H 1 8.69 0.01 . 1 . . . . . . . . 5625 1 345 . 1 1 58 58 LYS HA H 1 4.44 0.01 . 1 . . . . . . . . 5625 1 346 . 1 1 58 58 LYS HB2 H 1 2.04 0.01 . 1 . . . . . . . . 5625 1 347 . 1 1 58 58 LYS HB3 H 1 2.04 0.01 . 1 . . . . . . . . 5625 1 348 . 1 1 58 58 LYS HG2 H 1 1.50 0.01 . 1 . . . . . . . . 5625 1 349 . 1 1 58 58 LYS HG3 H 1 1.50 0.01 . 1 . . . . . . . . 5625 1 350 . 1 1 58 58 LYS HD2 H 1 1.76 0.01 . 1 . . . . . . . . 5625 1 351 . 1 1 58 58 LYS HD3 H 1 1.76 0.01 . 1 . . . . . . . . 5625 1 352 . 1 1 58 58 LYS HE2 H 1 3.04 0.01 . 1 . . . . . . . . 5625 1 353 . 1 1 58 58 LYS HE3 H 1 3.04 0.01 . 1 . . . . . . . . 5625 1 354 . 1 1 59 59 ASP H H 1 8.27 0.01 . 1 . . . . . . . . 5625 1 355 . 1 1 59 59 ASP HA H 1 4.77 0.01 . 1 . . . . . . . . 5625 1 356 . 1 1 59 59 ASP HB2 H 1 3.14 0.01 . 2 . . . . . . . . 5625 1 357 . 1 1 59 59 ASP HB3 H 1 3.98 0.01 . 2 . . . . . . . . 5625 1 358 . 1 1 60 60 LYS H H 1 9.10 0.01 . 1 . . . . . . . . 5625 1 359 . 1 1 60 60 LYS HA H 1 4.58 0.01 . 1 . . . . . . . . 5625 1 360 . 1 1 60 60 LYS HB2 H 1 1.84 0.01 . 2 . . . . . . . . 5625 1 361 . 1 1 60 60 LYS HB3 H 1 2.13 0.01 . 2 . . . . . . . . 5625 1 362 . 1 1 60 60 LYS HG2 H 1 1.78 0.01 . 2 . . . . . . . . 5625 1 363 . 1 1 60 60 LYS HG3 H 1 1.82 0.01 . 2 . . . . . . . . 5625 1 364 . 1 1 60 60 LYS HD2 H 1 2.04 0.01 . 1 . . . . . . . . 5625 1 365 . 1 1 60 60 LYS HD3 H 1 2.04 0.01 . 1 . . . . . . . . 5625 1 366 . 1 1 60 60 LYS HE2 H 1 3.39 0.01 . 2 . . . . . . . . 5625 1 367 . 1 1 60 60 LYS HE3 H 1 3.31 0.01 . 2 . . . . . . . . 5625 1 368 . 1 1 61 61 SER H H 1 9.07 0.01 . 1 . . . . . . . . 5625 1 369 . 1 1 61 61 SER HA H 1 4.46 0.01 . 1 . . . . . . . . 5625 1 370 . 1 1 61 61 SER HB2 H 1 4.19 0.01 . 2 . . . . . . . . 5625 1 371 . 1 1 61 61 SER HB3 H 1 4.26 0.01 . 2 . . . . . . . . 5625 1 372 . 1 1 62 62 ALA H H 1 8.45 0.01 . 1 . . . . . . . . 5625 1 373 . 1 1 62 62 ALA HA H 1 4.20 0.01 . 1 . . . . . . . . 5625 1 374 . 1 1 62 62 ALA HB1 H 1 -0.47 0.01 . 1 . . . . . . . . 5625 1 375 . 1 1 62 62 ALA HB2 H 1 -0.47 0.01 . 1 . . . . . . . . 5625 1 376 . 1 1 62 62 ALA HB3 H 1 -0.47 0.01 . 1 . . . . . . . . 5625 1 377 . 1 1 63 63 LYS H H 1 8.30 0.01 . 1 . . . . . . . . 5625 1 378 . 1 1 63 63 LYS HA H 1 6.95 0.01 . 1 . . . . . . . . 5625 1 379 . 1 1 63 63 LYS HB2 H 1 2.73 0.01 . 2 . . . . . . . . 5625 1 380 . 1 1 63 63 LYS HB3 H 1 3.07 0.01 . 2 . . . . . . . . 5625 1 381 . 1 1 63 63 LYS HG2 H 1 2.09 0.01 . 2 . . . . . . . . 5625 1 382 . 1 1 63 63 LYS HG3 H 1 1.98 0.01 . 2 . . . . . . . . 5625 1 383 . 1 1 63 63 LYS HD2 H 1 3.14 0.01 . 2 . . . . . . . . 5625 1 384 . 1 1 63 63 LYS HD3 H 1 3.26 0.01 . 2 . . . . . . . . 5625 1 385 . 1 1 64 64 GLY H H 1 9.74 0.01 . 1 . . . . . . . . 5625 1 386 . 1 1 64 64 GLY HA2 H 1 5.69 0.01 . 2 . . . . . . . . 5625 1 387 . 1 1 64 64 GLY HA3 H 1 5.32 0.01 . 2 . . . . . . . . 5625 1 388 . 1 1 65 65 TYR H H 1 10.31 0.01 . 1 . . . . . . . . 5625 1 389 . 1 1 65 65 TYR HA H 1 6.65 0.01 . 1 . . . . . . . . 5625 1 390 . 1 1 65 65 TYR HB2 H 1 4.95 0.01 . 2 . . . . . . . . 5625 1 391 . 1 1 65 65 TYR HB3 H 1 4.17 0.01 . 2 . . . . . . . . 5625 1 392 . 1 1 65 65 TYR HD1 H 1 8.30 0.01 . 1 . . . . . . . . 5625 1 393 . 1 1 65 65 TYR HE1 H 1 6.37 0.01 . 1 . . . . . . . . 5625 1 394 . 1 1 65 65 TYR HE2 H 1 6.37 0.01 . 1 . . . . . . . . 5625 1 395 . 1 1 65 65 TYR HD2 H 1 8.30 0.01 . 1 . . . . . . . . 5625 1 396 . 1 1 65 65 TYR HH H 1 10.28 0.01 . 1 . . . . . . . . 5625 1 397 . 1 1 66 66 TYR H H 1 11.26 0.01 . 1 . . . . . . . . 5625 1 398 . 1 1 66 66 TYR HA H 1 6.46 0.01 . 1 . . . . . . . . 5625 1 399 . 1 1 66 66 TYR HB2 H 1 4.70 0.01 . 2 . . . . . . . . 5625 1 400 . 1 1 66 66 TYR HB3 H 1 4.92 0.01 . 2 . . . . . . . . 5625 1 401 . 1 1 66 66 TYR HD1 H 1 8.87 0.01 . 1 . . . . . . . . 5625 1 402 . 1 1 66 66 TYR HE1 H 1 6.03 0.01 . 1 . . . . . . . . 5625 1 403 . 1 1 66 66 TYR HE2 H 1 6.03 0.01 . 1 . . . . . . . . 5625 1 404 . 1 1 66 66 TYR HD2 H 1 8.87 0.01 . 1 . . . . . . . . 5625 1 405 . 1 1 67 67 HIS H H 1 10.69 0.01 . 1 . . . . . . . . 5625 1 406 . 1 1 67 67 HIS HA H 1 6.02 0.01 . 1 . . . . . . . . 5625 1 407 . 1 1 67 67 HIS HB2 H 1 4.76 0.01 . 2 . . . . . . . . 5625 1 408 . 1 1 67 67 HIS HB3 H 1 5.13 0.01 . 2 . . . . . . . . 5625 1 409 . 1 1 67 67 HIS HD2 H 1 8.21 0.01 . 1 . . . . . . . . 5625 1 410 . 1 1 67 67 HIS HE1 H 1 8.79 0.01 . 1 . . . . . . . . 5625 1 411 . 1 1 68 68 VAL H H 1 9.62 0.01 . 1 . . . . . . . . 5625 1 412 . 1 1 68 68 VAL HA H 1 3.89 0.01 . 1 . . . . . . . . 5625 1 413 . 1 1 68 68 VAL HB H 1 1.00 0.01 . 1 . . . . . . . . 5625 1 414 . 1 1 68 68 VAL HG11 H 1 4.27 0.01 . 2 . . . . . . . . 5625 1 415 . 1 1 68 68 VAL HG12 H 1 4.27 0.01 . 2 . . . . . . . . 5625 1 416 . 1 1 68 68 VAL HG13 H 1 4.27 0.01 . 2 . . . . . . . . 5625 1 417 . 1 1 68 68 VAL HG21 H 1 2.77 0.01 . 2 . . . . . . . . 5625 1 418 . 1 1 68 68 VAL HG22 H 1 2.77 0.01 . 2 . . . . . . . . 5625 1 419 . 1 1 68 68 VAL HG23 H 1 2.77 0.01 . 2 . . . . . . . . 5625 1 420 . 1 1 69 69 MET H H 1 8.04 0.01 . 1 . . . . . . . . 5625 1 421 . 1 1 69 69 MET HA H 1 3.17 0.01 . 1 . . . . . . . . 5625 1 422 . 1 1 69 69 MET HB2 H 1 0.17 0.01 . 2 . . . . . . . . 5625 1 423 . 1 1 69 69 MET HB3 H 1 -1.58 0.01 . 2 . . . . . . . . 5625 1 424 . 1 1 69 69 MET HG2 H 1 2.27 0.01 . 2 . . . . . . . . 5625 1 425 . 1 1 69 69 MET HG3 H 1 2.75 0.01 . 2 . . . . . . . . 5625 1 426 . 1 1 69 69 MET HE1 H 1 -0.42 0.01 . 1 . . . . . . . . 5625 1 427 . 1 1 69 69 MET HE2 H 1 -0.42 0.01 . 1 . . . . . . . . 5625 1 428 . 1 1 69 69 MET HE3 H 1 -0.42 0.01 . 1 . . . . . . . . 5625 1 429 . 1 1 70 70 HIS H H 1 9.71 0.01 . 1 . . . . . . . . 5625 1 430 . 1 1 70 70 HIS HA H 1 6.92 0.01 . 1 . . . . . . . . 5625 1 431 . 1 1 70 70 HIS HB2 H 1 8.71 0.01 . 2 . . . . . . . . 5625 1 432 . 1 1 70 70 HIS HB3 H 1 8.86 0.01 . 2 . . . . . . . . 5625 1 433 . 1 1 71 71 ASP H H 1 9.23 0.01 . 1 . . . . . . . . 5625 1 434 . 1 1 71 71 ASP HA H 1 5.71 0.01 . 1 . . . . . . . . 5625 1 435 . 1 1 71 71 ASP HB2 H 1 3.32 0.01 . 2 . . . . . . . . 5625 1 436 . 1 1 72 72 LYS H H 1 8.89 0.01 . 1 . . . . . . . . 5625 1 437 . 1 1 72 72 LYS HA H 1 4.41 0.01 . 1 . . . . . . . . 5625 1 438 . 1 1 72 72 LYS HB2 H 1 2.02 0.01 . 2 . . . . . . . . 5625 1 439 . 1 1 72 72 LYS HB3 H 1 1.85 0.01 . 2 . . . . . . . . 5625 1 440 . 1 1 72 72 LYS HG2 H 1 1.74 0.01 . 2 . . . . . . . . 5625 1 441 . 1 1 72 72 LYS HG3 H 1 1.51 0.01 . 2 . . . . . . . . 5625 1 442 . 1 1 72 72 LYS HD2 H 1 1.89 0.01 . 2 . . . . . . . . 5625 1 443 . 1 1 72 72 LYS HD3 H 1 2.12 0.01 . 2 . . . . . . . . 5625 1 444 . 1 1 72 72 LYS HE2 H 1 3.29 0.01 . 2 . . . . . . . . 5625 1 445 . 1 1 72 72 LYS HE3 H 1 3.15 0.01 . 2 . . . . . . . . 5625 1 446 . 1 1 73 73 ASN HA H 1 4.52 0.01 . 1 . . . . . . . . 5625 1 447 . 1 1 73 73 ASN HB2 H 1 2.90 0.01 . 2 . . . . . . . . 5625 1 448 . 1 1 73 73 ASN HD21 H 1 7.62 0.01 . 2 . . . . . . . . 5625 1 449 . 1 1 73 73 ASN HD22 H 1 6.86 0.01 . 2 . . . . . . . . 5625 1 450 . 1 1 74 74 THR H H 1 7.03 0.01 . 1 . . . . . . . . 5625 1 451 . 1 1 74 74 THR HA H 1 4.05 0.01 . 1 . . . . . . . . 5625 1 452 . 1 1 74 74 THR HB H 1 3.92 0.01 . 1 . . . . . . . . 5625 1 453 . 1 1 74 74 THR HG21 H 1 0.66 0.01 . 1 . . . . . . . . 5625 1 454 . 1 1 74 74 THR HG22 H 1 0.66 0.01 . 1 . . . . . . . . 5625 1 455 . 1 1 74 74 THR HG23 H 1 0.66 0.01 . 1 . . . . . . . . 5625 1 456 . 1 1 74 74 THR HG1 H 1 5.10 0.01 . 1 . . . . . . . . 5625 1 457 . 1 1 75 75 LYS H H 1 8.83 0.01 . 1 . . . . . . . . 5625 1 458 . 1 1 75 75 LYS HA H 1 3.54 0.01 . 1 . . . . . . . . 5625 1 459 . 1 1 75 75 LYS HB2 H 1 1.22 0.01 . 2 . . . . . . . . 5625 1 460 . 1 1 75 75 LYS HB3 H 1 0.80 0.01 . 2 . . . . . . . . 5625 1 461 . 1 1 75 75 LYS HG2 H 1 0.42 0.01 . 1 . . . . . . . . 5625 1 462 . 1 1 75 75 LYS HG3 H 1 0.42 0.01 . 1 . . . . . . . . 5625 1 463 . 1 1 75 75 LYS HD2 H 1 0.91 0.01 . 1 . . . . . . . . 5625 1 464 . 1 1 75 75 LYS HD3 H 1 0.91 0.01 . 1 . . . . . . . . 5625 1 465 . 1 1 75 75 LYS HE2 H 1 2.66 0.01 . 2 . . . . . . . . 5625 1 466 . 1 1 75 75 LYS HE3 H 1 2.58 0.01 . 2 . . . . . . . . 5625 1 467 . 1 1 76 76 PHE H H 1 6.12 0.01 . 1 . . . . . . . . 5625 1 468 . 1 1 76 76 PHE HA H 1 4.87 0.01 . 1 . . . . . . . . 5625 1 469 . 1 1 76 76 PHE HB2 H 1 2.12 0.01 . 2 . . . . . . . . 5625 1 470 . 1 1 76 76 PHE HB3 H 1 3.65 0.01 . 2 . . . . . . . . 5625 1 471 . 1 1 76 76 PHE HD1 H 1 8.41 0.01 . 1 . . . . . . . . 5625 1 472 . 1 1 76 76 PHE HE1 H 1 8.82 0.01 . 1 . . . . . . . . 5625 1 473 . 1 1 76 76 PHE HZ H 1 9.29 0.01 . 1 . . . . . . . . 5625 1 474 . 1 1 76 76 PHE HE2 H 1 8.82 0.01 . 1 . . . . . . . . 5625 1 475 . 1 1 76 76 PHE HD2 H 1 8.41 0.01 . 1 . . . . . . . . 5625 1 476 . 1 1 77 77 LYS H H 1 8.20 0.01 . 1 . . . . . . . . 5625 1 477 . 1 1 77 77 LYS HA H 1 3.20 0.01 . 1 . . . . . . . . 5625 1 478 . 1 1 77 77 LYS HB2 H 1 0.17 0.01 . 2 . . . . . . . . 5625 1 479 . 1 1 77 77 LYS HB3 H 1 -0.06 0.01 . 2 . . . . . . . . 5625 1 480 . 1 1 77 77 LYS HG2 H 1 0.77 0.01 . 1 . . . . . . . . 5625 1 481 . 1 1 77 77 LYS HG3 H 1 0.77 0.01 . 1 . . . . . . . . 5625 1 482 . 1 1 77 77 LYS HD2 H 1 0.62 0.01 . 2 . . . . . . . . 5625 1 483 . 1 1 77 77 LYS HD3 H 1 0.81 0.01 . 2 . . . . . . . . 5625 1 484 . 1 1 77 77 LYS HE2 H 1 2.57 0.01 . 2 . . . . . . . . 5625 1 485 . 1 1 77 77 LYS HE3 H 1 2.58 0.01 . 2 . . . . . . . . 5625 1 486 . 1 1 78 78 SER H H 1 7.34 0.01 . 1 . . . . . . . . 5625 1 487 . 1 1 78 78 SER HA H 1 2.27 0.01 . 1 . . . . . . . . 5625 1 488 . 1 1 78 78 SER HB2 H 1 5.03 0.01 . 2 . . . . . . . . 5625 1 489 . 1 1 78 78 SER HB3 H 1 2.92 0.01 . 2 . . . . . . . . 5625 1 490 . 1 1 79 79 CYS H H 1 4.79 0.01 . 1 . . . . . . . . 5625 1 491 . 1 1 79 79 CYS HA H 1 -2.78 0.01 . 1 . . . . . . . . 5625 1 492 . 1 1 79 79 CYS HB2 H 1 0.50 0.01 . 2 . . . . . . . . 5625 1 493 . 1 1 80 80 VAL H H 1 6.48 0.01 . 1 . . . . . . . . 5625 1 494 . 1 1 80 80 VAL HA H 1 4.45 0.01 . 1 . . . . . . . . 5625 1 495 . 1 1 80 80 VAL HB H 1 2.99 0.01 . 1 . . . . . . . . 5625 1 496 . 1 1 80 80 VAL HG11 H 1 1.73 0.01 . 2 . . . . . . . . 5625 1 497 . 1 1 80 80 VAL HG12 H 1 1.73 0.01 . 2 . . . . . . . . 5625 1 498 . 1 1 80 80 VAL HG13 H 1 1.73 0.01 . 2 . . . . . . . . 5625 1 499 . 1 1 80 80 VAL HG21 H 1 2.17 0.01 . 2 . . . . . . . . 5625 1 500 . 1 1 80 80 VAL HG22 H 1 2.17 0.01 . 2 . . . . . . . . 5625 1 501 . 1 1 80 80 VAL HG23 H 1 2.17 0.01 . 2 . . . . . . . . 5625 1 502 . 1 1 81 81 GLY H H 1 7.86 0.01 . 1 . . . . . . . . 5625 1 503 . 1 1 81 81 GLY HA2 H 1 3.43 0.01 . 2 . . . . . . . . 5625 1 504 . 1 1 81 81 GLY HA3 H 1 3.95 0.01 . 2 . . . . . . . . 5625 1 505 . 1 1 82 82 CYS H H 1 7.30 0.01 . 1 . . . . . . . . 5625 1 506 . 1 1 82 82 CYS HA H 1 3.52 0.01 . 1 . . . . . . . . 5625 1 507 . 1 1 82 82 CYS HB2 H 1 0.13 0.01 . 2 . . . . . . . . 5625 1 508 . 1 1 82 82 CYS HB3 H 1 -1.58 0.01 . 2 . . . . . . . . 5625 1 509 . 1 1 83 83 HIS H H 1 8.55 0.01 . 1 . . . . . . . . 5625 1 510 . 1 1 83 83 HIS HA H 1 6.73 0.01 . 1 . . . . . . . . 5625 1 511 . 1 1 83 83 HIS HB2 H 1 19.82 0.01 . 2 . . . . . . . . 5625 1 512 . 1 1 83 83 HIS HB3 H 1 14.51 0.01 . 2 . . . . . . . . 5625 1 513 . 1 1 84 84 VAL H H 1 9.50 0.01 . 1 . . . . . . . . 5625 1 514 . 1 1 84 84 VAL HA H 1 4.21 0.01 . 1 . . . . . . . . 5625 1 515 . 1 1 84 84 VAL HB H 1 2.49 0.01 . 1 . . . . . . . . 5625 1 516 . 1 1 84 84 VAL HG11 H 1 1.22 0.01 . 2 . . . . . . . . 5625 1 517 . 1 1 84 84 VAL HG12 H 1 1.22 0.01 . 2 . . . . . . . . 5625 1 518 . 1 1 84 84 VAL HG13 H 1 1.22 0.01 . 2 . . . . . . . . 5625 1 519 . 1 1 84 84 VAL HG21 H 1 1.59 0.01 . 2 . . . . . . . . 5625 1 520 . 1 1 84 84 VAL HG22 H 1 1.59 0.01 . 2 . . . . . . . . 5625 1 521 . 1 1 84 84 VAL HG23 H 1 1.59 0.01 . 2 . . . . . . . . 5625 1 522 . 1 1 85 85 GLU H H 1 7.30 0.01 . 1 . . . . . . . . 5625 1 523 . 1 1 85 85 GLU HA H 1 4.20 0.01 . 1 . . . . . . . . 5625 1 524 . 1 1 85 85 GLU HB2 H 1 2.21 0.01 . 2 . . . . . . . . 5625 1 525 . 1 1 85 85 GLU HB3 H 1 2.09 0.01 . 2 . . . . . . . . 5625 1 526 . 1 1 85 85 GLU HG2 H 1 2.39 0.01 . 2 . . . . . . . . 5625 1 527 . 1 1 85 85 GLU HG3 H 1 2.38 0.01 . 2 . . . . . . . . 5625 1 528 . 1 1 86 86 VAL H H 1 8.33 0.01 . 1 . . . . . . . . 5625 1 529 . 1 1 86 86 VAL HA H 1 3.82 0.01 . 1 . . . . . . . . 5625 1 530 . 1 1 86 86 VAL HB H 1 2.79 0.01 . 1 . . . . . . . . 5625 1 531 . 1 1 86 86 VAL HG11 H 1 1.11 0.01 . 2 . . . . . . . . 5625 1 532 . 1 1 86 86 VAL HG12 H 1 1.11 0.01 . 2 . . . . . . . . 5625 1 533 . 1 1 86 86 VAL HG13 H 1 1.11 0.01 . 2 . . . . . . . . 5625 1 534 . 1 1 86 86 VAL HG21 H 1 1.41 0.01 . 2 . . . . . . . . 5625 1 535 . 1 1 86 86 VAL HG22 H 1 1.41 0.01 . 2 . . . . . . . . 5625 1 536 . 1 1 86 86 VAL HG23 H 1 1.41 0.01 . 2 . . . . . . . . 5625 1 537 . 1 1 87 87 ALA H H 1 9.04 0.01 . 1 . . . . . . . . 5625 1 538 . 1 1 87 87 ALA HA H 1 4.05 0.01 . 1 . . . . . . . . 5625 1 539 . 1 1 87 87 ALA HB1 H 1 1.69 0.01 . 1 . . . . . . . . 5625 1 540 . 1 1 87 87 ALA HB2 H 1 1.69 0.01 . 1 . . . . . . . . 5625 1 541 . 1 1 87 87 ALA HB3 H 1 1.69 0.01 . 1 . . . . . . . . 5625 1 542 . 1 1 88 88 GLY H H 1 7.46 0.01 . 1 . . . . . . . . 5625 1 543 . 1 1 88 88 GLY HA2 H 1 3.89 0.01 . 1 . . . . . . . . 5625 1 544 . 1 1 88 88 GLY HA3 H 1 3.89 0.01 . 1 . . . . . . . . 5625 1 545 . 1 1 89 89 ALA H H 1 8.72 0.01 . 1 . . . . . . . . 5625 1 546 . 1 1 89 89 ALA HA H 1 4.50 0.01 . 1 . . . . . . . . 5625 1 547 . 1 1 89 89 ALA HB1 H 1 1.44 0.01 . 1 . . . . . . . . 5625 1 548 . 1 1 89 89 ALA HB2 H 1 1.44 0.01 . 1 . . . . . . . . 5625 1 549 . 1 1 89 89 ALA HB3 H 1 1.44 0.01 . 1 . . . . . . . . 5625 1 550 . 1 1 90 90 ASP H H 1 7.73 0.01 . 1 . . . . . . . . 5625 1 551 . 1 1 90 90 ASP HA H 1 4.56 0.01 . 1 . . . . . . . . 5625 1 552 . 1 1 90 90 ASP HB2 H 1 2.62 0.01 . 2 . . . . . . . . 5625 1 553 . 1 1 90 90 ASP HB3 H 1 3.17 0.01 . 2 . . . . . . . . 5625 1 554 . 1 1 91 91 ALA H H 1 8.86 0.01 . 1 . . . . . . . . 5625 1 555 . 1 1 91 91 ALA HA H 1 3.97 0.01 . 1 . . . . . . . . 5625 1 556 . 1 1 91 91 ALA HB1 H 1 1.50 0.01 . 1 . . . . . . . . 5625 1 557 . 1 1 91 91 ALA HB2 H 1 1.50 0.01 . 1 . . . . . . . . 5625 1 558 . 1 1 91 91 ALA HB3 H 1 1.50 0.01 . 1 . . . . . . . . 5625 1 559 . 1 1 92 92 ALA H H 1 8.17 0.01 . 1 . . . . . . . . 5625 1 560 . 1 1 92 92 ALA HA H 1 4.13 0.01 . 1 . . . . . . . . 5625 1 561 . 1 1 92 92 ALA HB1 H 1 1.43 0.01 . 1 . . . . . . . . 5625 1 562 . 1 1 92 92 ALA HB2 H 1 1.43 0.01 . 1 . . . . . . . . 5625 1 563 . 1 1 92 92 ALA HB3 H 1 1.43 0.01 . 1 . . . . . . . . 5625 1 564 . 1 1 93 93 LYS H H 1 8.11 0.01 . 1 . . . . . . . . 5625 1 565 . 1 1 93 93 LYS HA H 1 3.99 0.01 . 1 . . . . . . . . 5625 1 566 . 1 1 93 93 LYS HB2 H 1 1.99 0.01 . 2 . . . . . . . . 5625 1 567 . 1 1 93 93 LYS HB3 H 1 1.65 0.01 . 2 . . . . . . . . 5625 1 568 . 1 1 93 93 LYS HG2 H 1 1.26 0.01 . 2 . . . . . . . . 5625 1 569 . 1 1 93 93 LYS HG3 H 1 1.27 0.01 . 2 . . . . . . . . 5625 1 570 . 1 1 93 93 LYS HD2 H 1 1.50 0.01 . 1 . . . . . . . . 5625 1 571 . 1 1 93 93 LYS HD3 H 1 1.50 0.01 . 1 . . . . . . . . 5625 1 572 . 1 1 93 93 LYS HE2 H 1 2.73 0.01 . 1 . . . . . . . . 5625 1 573 . 1 1 93 93 LYS HE3 H 1 2.73 0.01 . 1 . . . . . . . . 5625 1 574 . 1 1 94 94 LYS H H 1 8.89 0.01 . 1 . . . . . . . . 5625 1 575 . 1 1 94 94 LYS HA H 1 4.04 0.01 . 1 . . . . . . . . 5625 1 576 . 1 1 94 94 LYS HB2 H 1 1.97 0.01 . 1 . . . . . . . . 5625 1 577 . 1 1 94 94 LYS HB3 H 1 1.97 0.01 . 1 . . . . . . . . 5625 1 578 . 1 1 94 94 LYS HG2 H 1 1.50 0.01 . 2 . . . . . . . . 5625 1 579 . 1 1 94 94 LYS HG3 H 1 1.75 0.01 . 2 . . . . . . . . 5625 1 580 . 1 1 94 94 LYS HD2 H 1 1.86 0.01 . 1 . . . . . . . . 5625 1 581 . 1 1 94 94 LYS HD3 H 1 1.86 0.01 . 1 . . . . . . . . 5625 1 582 . 1 1 94 94 LYS HE2 H 1 3.04 0.01 . 2 . . . . . . . . 5625 1 583 . 1 1 94 94 LYS HE3 H 1 3.05 0.01 . 2 . . . . . . . . 5625 1 584 . 1 1 95 95 LYS H H 1 7.92 0.01 . 1 . . . . . . . . 5625 1 585 . 1 1 95 95 LYS HA H 1 4.17 0.01 . 1 . . . . . . . . 5625 1 586 . 1 1 95 95 LYS HB2 H 1 2.09 0.01 . 2 . . . . . . . . 5625 1 587 . 1 1 95 95 LYS HB3 H 1 2.02 0.01 . 2 . . . . . . . . 5625 1 588 . 1 1 95 95 LYS HG2 H 1 1.68 0.01 . 2 . . . . . . . . 5625 1 589 . 1 1 95 95 LYS HG3 H 1 1.56 0.01 . 2 . . . . . . . . 5625 1 590 . 1 1 95 95 LYS HD2 H 1 1.78 0.01 . 1 . . . . . . . . 5625 1 591 . 1 1 95 95 LYS HD3 H 1 1.78 0.01 . 1 . . . . . . . . 5625 1 592 . 1 1 95 95 LYS HE2 H 1 3.06 0.01 . 1 . . . . . . . . 5625 1 593 . 1 1 95 95 LYS HE3 H 1 3.06 0.01 . 1 . . . . . . . . 5625 1 594 . 1 1 96 96 ASP H H 1 7.94 0.01 . 1 . . . . . . . . 5625 1 595 . 1 1 96 96 ASP HA H 1 4.47 0.01 . 1 . . . . . . . . 5625 1 596 . 1 1 96 96 ASP HB2 H 1 2.46 0.01 . 2 . . . . . . . . 5625 1 597 . 1 1 96 96 ASP HB3 H 1 1.79 0.01 . 2 . . . . . . . . 5625 1 598 . 1 1 97 97 LEU H H 1 8.93 0.01 . 1 . . . . . . . . 5625 1 599 . 1 1 97 97 LEU HA H 1 5.12 0.01 . 1 . . . . . . . . 5625 1 600 . 1 1 97 97 LEU HB2 H 1 2.92 0.01 . 2 . . . . . . . . 5625 1 601 . 1 1 97 97 LEU HB3 H 1 3.46 0.01 . 2 . . . . . . . . 5625 1 602 . 1 1 97 97 LEU HG H 1 1.37 0.01 . 1 . . . . . . . . 5625 1 603 . 1 1 97 97 LEU HD11 H 1 0.46 0.01 . 2 . . . . . . . . 5625 1 604 . 1 1 97 97 LEU HD12 H 1 0.46 0.01 . 2 . . . . . . . . 5625 1 605 . 1 1 97 97 LEU HD13 H 1 0.46 0.01 . 2 . . . . . . . . 5625 1 606 . 1 1 97 97 LEU HD21 H 1 -2.28 0.01 . 2 . . . . . . . . 5625 1 607 . 1 1 97 97 LEU HD22 H 1 -2.28 0.01 . 2 . . . . . . . . 5625 1 608 . 1 1 97 97 LEU HD23 H 1 -2.28 0.01 . 2 . . . . . . . . 5625 1 609 . 1 1 98 98 THR H H 1 8.97 0.01 . 1 . . . . . . . . 5625 1 610 . 1 1 98 98 THR HA H 1 6.26 0.01 . 1 . . . . . . . . 5625 1 611 . 1 1 98 98 THR HB H 1 5.17 0.01 . 1 . . . . . . . . 5625 1 612 . 1 1 98 98 THR HG21 H 1 2.22 0.01 . 1 . . . . . . . . 5625 1 613 . 1 1 98 98 THR HG22 H 1 2.22 0.01 . 1 . . . . . . . . 5625 1 614 . 1 1 98 98 THR HG23 H 1 2.22 0.01 . 1 . . . . . . . . 5625 1 615 . 1 1 98 98 THR HG1 H 1 6.20 0.01 . 1 . . . . . . . . 5625 1 616 . 1 1 99 99 GLY H H 1 8.00 0.01 . 1 . . . . . . . . 5625 1 617 . 1 1 99 99 GLY HA2 H 1 4.48 0.01 . 2 . . . . . . . . 5625 1 618 . 1 1 99 99 GLY HA3 H 1 4.67 0.01 . 2 . . . . . . . . 5625 1 619 . 1 1 100 100 CYS H H 1 8.63 0.01 . 1 . . . . . . . . 5625 1 620 . 1 1 100 100 CYS HA H 1 3.07 0.01 . 1 . . . . . . . . 5625 1 621 . 1 1 100 100 CYS HB2 H 1 1.55 0.01 . 2 . . . . . . . . 5625 1 622 . 1 1 100 100 CYS HB3 H 1 -0.15 0.01 . 2 . . . . . . . . 5625 1 623 . 1 1 101 101 LYS H H 1 7.48 0.01 . 1 . . . . . . . . 5625 1 624 . 1 1 101 101 LYS HA H 1 5.25 0.01 . 1 . . . . . . . . 5625 1 625 . 1 1 101 101 LYS HB2 H 1 1.87 0.01 . 2 . . . . . . . . 5625 1 626 . 1 1 101 101 LYS HB3 H 1 1.56 0.01 . 2 . . . . . . . . 5625 1 627 . 1 1 101 101 LYS HG2 H 1 1.13 0.01 . 1 . . . . . . . . 5625 1 628 . 1 1 101 101 LYS HG3 H 1 1.13 0.01 . 1 . . . . . . . . 5625 1 629 . 1 1 101 101 LYS HD2 H 1 1.65 0.01 . 2 . . . . . . . . 5625 1 630 . 1 1 101 101 LYS HE2 H 1 2.82 0.01 . 2 . . . . . . . . 5625 1 631 . 1 1 101 101 LYS HE3 H 1 2.66 0.01 . 2 . . . . . . . . 5625 1 632 . 1 1 102 102 LYS H H 1 9.47 0.01 . 1 . . . . . . . . 5625 1 633 . 1 1 102 102 LYS HA H 1 4.50 0.01 . 1 . . . . . . . . 5625 1 634 . 1 1 102 102 LYS HB2 H 1 2.15 0.01 . 2 . . . . . . . . 5625 1 635 . 1 1 102 102 LYS HG2 H 1 1.61 0.01 . 2 . . . . . . . . 5625 1 636 . 1 1 102 102 LYS HD2 H 1 1.92 0.01 . 2 . . . . . . . . 5625 1 637 . 1 1 102 102 LYS HD3 H 1 1.82 0.01 . 2 . . . . . . . . 5625 1 638 . 1 1 102 102 LYS HE2 H 1 3.11 0.01 . 2 . . . . . . . . 5625 1 639 . 1 1 103 103 SER H H 1 9.53 0.01 . 1 . . . . . . . . 5625 1 640 . 1 1 103 103 SER HA H 1 5.50 0.01 . 1 . . . . . . . . 5625 1 641 . 1 1 103 103 SER HB2 H 1 4.36 0.01 . 2 . . . . . . . . 5625 1 642 . 1 1 103 103 SER HB3 H 1 4.98 0.01 . 2 . . . . . . . . 5625 1 643 . 1 1 103 103 SER HG H 1 6.15 0.01 . 1 . . . . . . . . 5625 1 644 . 1 1 104 104 LYS H H 1 9.56 0.01 . 1 . . . . . . . . 5625 1 645 . 1 1 104 104 LYS HA H 1 3.99 0.01 . 1 . . . . . . . . 5625 1 646 . 1 1 104 104 LYS HB2 H 1 0.36 0.01 . 2 . . . . . . . . 5625 1 647 . 1 1 104 104 LYS HG2 H 1 0.60 0.01 . 2 . . . . . . . . 5625 1 648 . 1 1 104 104 LYS HD2 H 1 0.76 0.01 . 2 . . . . . . . . 5625 1 649 . 1 1 104 104 LYS HD3 H 1 0.41 0.01 . 2 . . . . . . . . 5625 1 650 . 1 1 104 104 LYS HE2 H 1 2.12 0.01 . 2 . . . . . . . . 5625 1 651 . 1 1 105 105 CYS H H 1 7.73 0.01 . 1 . . . . . . . . 5625 1 652 . 1 1 105 105 CYS HA H 1 4.92 0.01 . 1 . . . . . . . . 5625 1 653 . 1 1 105 105 CYS HB2 H 1 1.02 0.01 . 2 . . . . . . . . 5625 1 654 . 1 1 105 105 CYS HB3 H 1 4.29 0.01 . 2 . . . . . . . . 5625 1 655 . 1 1 106 106 HIS H H 1 9.51 0.01 . 1 . . . . . . . . 5625 1 656 . 1 1 106 106 HIS HA H 1 8.66 0.01 . 1 . . . . . . . . 5625 1 657 . 1 1 106 106 HIS HB2 H 1 7.48 0.01 . 2 . . . . . . . . 5625 1 658 . 1 1 106 106 HIS HB3 H 1 18.45 0.01 . 2 . . . . . . . . 5625 1 659 . 1 1 107 107 GLU H H 1 9.97 0.01 . 1 . . . . . . . . 5625 1 660 . 1 1 107 107 GLU HA H 1 4.82 0.01 . 1 . . . . . . . . 5625 1 661 . 1 1 107 107 GLU HB2 H 1 2.56 0.01 . 2 . . . . . . . . 5625 1 662 . 1 1 107 107 GLU HG2 H 1 2.74 0.01 . 2 . . . . . . . . 5625 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 5625 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5625 2 . . 2 $sample_2 . 5625 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 HEC HAC H 1 -3.26 0.01 . 1 . . . . . . . . 5625 2 2 . 2 2 1 1 HEC HBC H 1 -2.28 0.01 . 1 . . . . . . . . 5625 2 3 . 2 2 1 1 HEC HMC H 1 9.96 0.01 . 1 . . . . . . . . 5625 2 4 . 2 2 1 1 HEC HHD H 1 -6.37 0.01 . 1 . . . . . . . . 5625 2 5 . 2 2 1 1 HEC HMD H 1 17.97 0.01 . 1 . . . . . . . . 5625 2 6 . 2 2 1 1 HEC HAD1 H 1 0.13 0.01 . 2 . . . . . . . . 5625 2 7 . 2 2 1 1 HEC HAD2 H 1 -4.07 0.01 . 2 . . . . . . . . 5625 2 8 . 2 2 1 1 HEC HBD1 H 1 1.41 0.01 . 2 . . . . . . . . 5625 2 9 . 2 2 1 1 HEC HBD2 H 1 0.34 0.01 . 2 . . . . . . . . 5625 2 10 . 2 2 1 1 HEC HHA H 1 11.56 0.01 . 1 . . . . . . . . 5625 2 11 . 2 2 1 1 HEC HAA1 H 1 6.09 0.01 . 2 . . . . . . . . 5625 2 12 . 2 2 1 1 HEC HAA2 H 1 3.99 0.01 . 2 . . . . . . . . 5625 2 13 . 2 2 1 1 HEC HBA1 H 1 2.72 0.01 . 2 . . . . . . . . 5625 2 14 . 2 2 1 1 HEC HBA2 H 1 2.48 0.01 . 2 . . . . . . . . 5625 2 15 . 2 2 1 1 HEC HMA H 1 29.11 0.01 . 1 . . . . . . . . 5625 2 16 . 2 2 1 1 HEC HHB H 1 -3.60 0.01 . 1 . . . . . . . . 5625 2 17 . 2 2 1 1 HEC HMB H 1 18.30 0.01 . 1 . . . . . . . . 5625 2 18 . 2 2 1 1 HEC HAB H 1 2.83 0.01 . 1 . . . . . . . . 5625 2 19 . 2 2 1 1 HEC HBB H 1 0.64 0.01 . 1 . . . . . . . . 5625 2 20 . 2 2 1 1 HEC HHC H 1 12.37 0.01 . 1 . . . . . . . . 5625 2 stop_ save_ save_shift_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_3 _Assigned_chem_shift_list.Entry_ID 5625 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5625 3 . . 2 $sample_2 . 5625 3 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 . 3 2 1 1 HEC HAC H 1 2.08 0.01 . 1 . . . . . . . . 5625 3 2 . 3 2 1 1 HEC HBC H 1 2.22 0.01 . 1 . . . . . . . . 5625 3 3 . 3 2 1 1 HEC HMC H 1 21.91 0.01 . 1 . . . . . . . . 5625 3 4 . 3 2 1 1 HEC HHD H 1 0.97 0.01 . 1 . . . . . . . . 5625 3 5 . 3 2 1 1 HEC HMD H 1 5.08 0.01 . 1 . . . . . . . . 5625 3 6 . 3 2 1 1 HEC HAD1 H 1 1.36 0.01 . 2 . . . . . . . . 5625 3 7 . 3 2 1 1 HEC HAD2 H 1 -1.26 0.01 . 2 . . . . . . . . 5625 3 8 . 3 2 1 1 HEC HBD1 H 1 -0.94 0.01 . 2 . . . . . . . . 5625 3 9 . 3 2 1 1 HEC HBD2 H 1 -0.94 0.01 . 2 . . . . . . . . 5625 3 10 . 3 2 1 1 HEC HHA H 1 2.00 0.01 . 1 . . . . . . . . 5625 3 11 . 3 2 1 1 HEC HAA1 H 1 12.40 0.01 . 2 . . . . . . . . 5625 3 12 . 3 2 1 1 HEC HAA2 H 1 6.45 0.01 . 2 . . . . . . . . 5625 3 13 . 3 2 1 1 HEC HBA1 H 1 -0.45 0.01 . 2 . . . . . . . . 5625 3 14 . 3 2 1 1 HEC HBA2 H 1 0.99 0.01 . 2 . . . . . . . . 5625 3 15 . 3 2 1 1 HEC HMA H 1 21.95 0.01 . 1 . . . . . . . . 5625 3 16 . 3 2 1 1 HEC HHB H 1 0.85 0.01 . 1 . . . . . . . . 5625 3 17 . 3 2 1 1 HEC HMB H 1 4.36 0.01 . 1 . . . . . . . . 5625 3 18 . 3 2 1 1 HEC HAB H 1 -1.67 0.01 . 1 . . . . . . . . 5625 3 19 . 3 2 1 1 HEC HBB H 1 -3.25 0.01 . 1 . . . . . . . . 5625 3 20 . 3 2 1 1 HEC HHC H 1 3.43 0.01 . 1 . . . . . . . . 5625 3 stop_ save_ save_shift_set_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_4 _Assigned_chem_shift_list.Entry_ID 5625 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5625 4 . . 2 $sample_2 . 5625 4 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 . 4 2 1 1 HEC HAC H 1 -0.75 0.01 . 1 . . . . . . . . 5625 4 2 . 4 2 1 1 HEC HBC H 1 -0.81 0.01 . 1 . . . . . . . . 5625 4 3 . 4 2 1 1 HEC HMC H 1 9.97 0.01 . 1 . . . . . . . . 5625 4 4 . 4 2 1 1 HEC HHD H 1 10.28 0.01 . 1 . . . . . . . . 5625 4 5 . 4 2 1 1 HEC HMD H 1 20.46 0.01 . 1 . . . . . . . . 5625 4 6 . 4 2 1 1 HEC HAD1 H 1 17.13 0.01 . 2 . . . . . . . . 5625 4 7 . 4 2 1 1 HEC HAD2 H 1 16.96 0.01 . 2 . . . . . . . . 5625 4 8 . 4 2 1 1 HEC HBD1 H 1 -0.01 0.01 . 2 . . . . . . . . 5625 4 9 . 4 2 1 1 HEC HBD2 H 1 -1.27 0.01 . 2 . . . . . . . . 5625 4 10 . 4 2 1 1 HEC HHA H 1 -0.66 0.01 . 1 . . . . . . . . 5625 4 11 . 4 2 1 1 HEC HAA1 H 1 -2.66 0.01 . 2 . . . . . . . . 5625 4 12 . 4 2 1 1 HEC HAA2 H 1 6.59 0.01 . 2 . . . . . . . . 5625 4 13 . 4 2 1 1 HEC HBA1 H 1 0.59 0.01 . 2 . . . . . . . . 5625 4 14 . 4 2 1 1 HEC HBA2 H 1 -3.77 0.01 . 2 . . . . . . . . 5625 4 15 . 4 2 1 1 HEC HMA H 1 -3.93 0.01 . 1 . . . . . . . . 5625 4 16 . 4 2 1 1 HEC HHB H 1 8.94 0.01 . 1 . . . . . . . . 5625 4 17 . 4 2 1 1 HEC HMB H 1 13.65 0.01 . 1 . . . . . . . . 5625 4 18 . 4 2 1 1 HEC HAB H 1 -0.90 0.01 . 1 . . . . . . . . 5625 4 19 . 4 2 1 1 HEC HBB H 1 -2.30 0.01 . 1 . . . . . . . . 5625 4 20 . 4 2 1 1 HEC HHC H 1 -2.41 0.01 . 1 . . . . . . . . 5625 4 stop_ save_ save_shift_set_5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_5 _Assigned_chem_shift_list.Entry_ID 5625 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5625 5 . . 2 $sample_2 . 5625 5 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 . 5 2 1 1 HEC HAC H 1 1.62 0.01 . 1 . . . . . . . . 5625 5 2 . 5 2 1 1 HEC HBC H 1 -0.69 0.01 . 1 . . . . . . . . 5625 5 3 . 5 2 1 1 HEC HMC H 1 9.92 0.01 . 1 . . . . . . . . 5625 5 4 . 5 2 1 1 HEC HHD H 1 -3.72 0.01 . 1 . . . . . . . . 5625 5 5 . 5 2 1 1 HEC HMD H 1 17.07 0.01 . 1 . . . . . . . . 5625 5 6 . 5 2 1 1 HEC HAD1 H 1 -3.49 0.01 . 2 . . . . . . . . 5625 5 7 . 5 2 1 1 HEC HAD2 H 1 -0.21 0.01 . 2 . . . . . . . . 5625 5 8 . 5 2 1 1 HEC HBD1 H 1 1.32 0.01 . 2 . . . . . . . . 5625 5 9 . 5 2 1 1 HEC HBD2 H 1 0.49 0.01 . 2 . . . . . . . . 5625 5 10 . 5 2 1 1 HEC HHA H 1 11.98 0.01 . 1 . . . . . . . . 5625 5 11 . 5 2 1 1 HEC HAA1 H 1 9.10 0.01 . 2 . . . . . . . . 5625 5 12 . 5 2 1 1 HEC HAA2 H 1 5.56 0.01 . 2 . . . . . . . . 5625 5 13 . 5 2 1 1 HEC HBA1 H 1 3.46 0.01 . 2 . . . . . . . . 5625 5 14 . 5 2 1 1 HEC HBA2 H 1 3.11 0.01 . 2 . . . . . . . . 5625 5 15 . 5 2 1 1 HEC HMA H 1 29.52 0.01 . 1 . . . . . . . . 5625 5 16 . 5 2 1 1 HEC HHB H 1 -0.32 0.01 . 1 . . . . . . . . 5625 5 17 . 5 2 1 1 HEC HMB H 1 18.06 0.01 . 1 . . . . . . . . 5625 5 18 . 5 2 1 1 HEC HAB H 1 1.44 0.01 . 1 . . . . . . . . 5625 5 19 . 5 2 1 1 HEC HBB H 1 0.98 0.01 . 1 . . . . . . . . 5625 5 20 . 5 2 1 1 HEC HHC H 1 12.59 0.01 . 1 . . . . . . . . 5625 5 stop_ save_