data_6634 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6634 _Entry.Title ; Chemical shift assignments for the K45Q-mutated ferricytochrome c3 from Desulfovibrio vulgaris Hildenborough ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-05-13 _Entry.Accession_date 2005-05-13 _Entry.Last_release_date 2007-01-26 _Entry.Original_release_date 2007-01-26 _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. . 6634 2 Antonio Aguiar . P. . 6634 3 Lorraine Brennan . . . 6634 4 Carlos Salgueiro . A. . 6634 5 Ligia Saraiva . M. . 6634 6 Antonio Xavier . V. . 6634 7 David Turner . L. . 6634 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 5 6634 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 659 6634 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 . . 2007-01-26 2005-05-13 original author . 6634 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5625 'Wild-type ferricytochrome c3 chemical shift assignments.' 6634 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6634 _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 c(3) 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 Messias . C. . 6634 1 2 Antonio Aguiar . P. . 6634 1 3 Lorraine Brennan . . . 6634 1 4 Carlos Salgueiro . A. . 6634 1 5 Ligia Saraiva . M. . 6634 1 6 Antonio Xavier . V. . 6634 1 7 David Turner . L. . 6634 1 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 6634 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9724528 _Citation.Full_citation ; Ligia M. Saraiva, Carlos A. Salgueiro, Patricia N. da Costa, Ana C. Messias, Jean LeGall, Walter M. A. M. van Dongen and Antonio V. Xavier (1998) Biochemistry, 37, 12160-12165, "Replacement of Lysine 45 by uncharged residues modulates the redox-Bohr effect in tetraheme cytochrome c3 of Desulfovibrio vulgaris (Hildenborough)". ; _Citation.Title 'Replacement of lysine 45 by uncharged residues modulates the redox-Bohr effect in tetraheme cytochrome c3 of Desulfovibrio vulgaris (Hildenborough).' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 37 _Citation.Journal_issue 35 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0006-2960 _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 12160 _Citation.Page_last 12165 _Citation.Year 1998 _Citation.Details ; The structural basis for the pH dependence of the redox potential in the tetrahemic Desulfovibrio vulgaris (Hildenborough) cytochrome c3 was investigated by site-directed mutagenesis of charged residues in the vicinity of heme I. Mutation of lysine 45, located in the neighborhood of the propionates of heme I, by uncharged residues, namely threonine, glutamine and leucine, was performed. The replacement of a conserved charged residue, aspartate 7, present in the N-terminal region and near heme I was also attempted. The analysis of the redox interactions as well as the redox-Bohr behavior of the mutated cytochromes c3 allowed the conclusion that residue 45 has a functional role in the control of the pKa of the propionate groups of heme I and confirms the involvement of this residue in the redox-Bohr effect. ; 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 'L. M.' Saraiva L. M. . 6634 2 2 'C. A.' Salgueiro C. A. . 6634 2 3 'P. N.' 'da Costa' P. N. . 6634 2 4 'A. C.' Messias A. C. . 6634 2 5 J. LeGall J. . . 6634 2 6 'W. M.' 'van Dongen' W. M. . 6634 2 7 'A. V.' Xavier A. V. . 6634 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_K45Q_cyt_c3 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_K45Q_cyt_c3 _Assembly.Entry_ID 6634 _Assembly.ID 1 _Assembly.Name 'K45Q cytochrome c3' _Assembly.BMRB_code . _Assembly.Number_of_components 5 _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 6634 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 'K45Q cytochrome c3' 1 $cyt_c3 . . . native . . . . . 6634 1 2 'heme, I' 2 $HEC . . . native . . . . . 6634 1 3 'heme, II' 2 $HEC . . . native . . . . . 6634 1 4 'heme, III' 2 $HEC . . . native . . . . . 6634 1 5 'heme, IV' 2 $HEC . . . native . . . . . 6634 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 . . . . . . . . . . 6634 1 2 thioether single . 1 . 1 CYS 33 33 SG . 2 . 2 HEC 1 1 CAC . . . . . . . . . . 6634 1 3 thioether single . 1 . 1 CYS 46 46 SG . 3 . 2 HEC 1 1 CAC . . . . . . . . . . 6634 1 4 thioether single . 1 . 1 CYS 51 51 SG . 3 . 2 HEC 1 1 CAC . . . . . . . . . . 6634 1 5 thioether single . 1 . 1 CYS 79 79 SG . 4 . 2 HEC 1 1 CAC . . . . . . . . . . 6634 1 6 thioether single . 1 . 1 CYS 82 82 SG . 4 . 2 HEC 1 1 CAC . . . . . . . . . . 6634 1 7 thioether single . 1 . 1 CYS 100 100 SG . 5 . 2 HEC 1 1 CAC . . . . . . . . . . 6634 1 8 thioether single . 1 . 1 CYS 105 105 SG . 5 . 2 HEC 1 1 CAC . . . . . . . . . . 6634 1 9 coordination single . 1 . 1 HIS 22 22 NE2 . 2 . 2 HEC 1 1 FE . . . . . . . . . . 6634 1 10 coordination single . 1 . 1 HIS 34 34 NE2 . 2 . 2 HEC 1 1 FE . . . . . . . . . . 6634 1 11 coordination single . 1 . 1 HIS 35 35 NE2 . 3 . 2 HEC 1 1 FE . . . . . . . . . . 6634 1 12 coordination single . 1 . 1 HIS 52 52 NE2 . 3 . 2 HEC 1 1 FE . . . . . . . . . . 6634 1 13 coordination single . 1 . 1 HIS 25 25 NE2 . 4 . 2 HEC 1 1 FE . . . . . . . . . . 6634 1 14 coordination single . 1 . 1 HIS 83 83 NE2 . 4 . 2 HEC 1 1 FE . . . . . . . . . . 6634 1 15 coordination single . 1 . 1 HIS 70 70 NE2 . 5 . 2 HEC 1 1 FE . . . . . . . . . . 6634 1 16 coordination single . 1 . 1 HIS 106 106 NE2 . 5 . 2 HEC 1 1 FE . . . . . . . . . . 6634 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'K45Q cytochrome c3' system 6634 1 'K45Q cyt c3' abbreviation 6634 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cyt_c3 _Entity.Sf_category entity _Entity.Sf_framecode cyt_c3 _Entity.Entry_ID 6634 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'K45Q 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 EDYRQCGTAGCHDSMDKKDK 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 . _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 99.07 100.00 1.27e-68 . . . . 6634 1 2 no BMRB 5239 . c3 . . . . . 100.00 107 99.07 100.00 1.27e-68 . . . . 6634 1 3 no BMRB 5625 . cyt_c3 . . . . . 100.00 107 99.07 100.00 1.27e-68 . . . . 6634 1 4 no PDB 1A2I . "Solution Structure Of Desulfovibrio Vulgaris (Hildenborough) Ferrocytochrome C3, Nmr, 20 Structures" . . . . . 100.00 107 99.07 100.00 1.27e-68 . . . . 6634 1 5 no PDB 1GX7 . "Best Model Of The Electron Transfer Complex Between Cytochrome C3 And [fe]-Hydrogenase" . . . . . 100.00 107 99.07 100.00 1.27e-68 . . . . 6634 1 6 no PDB 1MDV . "Key Role Of Phenylalanine 20 In Cytochrome C3: Structure, Stability And Function Studies" . . . . . 100.00 107 98.13 99.07 4.87e-68 . . . . 6634 1 7 no PDB 2BPN . "Solution Structure Of Desulfovibrio Vulgaris (Hildenborough) Ferricytochrome C3, Nmr, 20 Structures" . . . . . 100.00 107 99.07 100.00 1.27e-68 . . . . 6634 1 8 no PDB 2CTH . "Cytochrome C3 From Desulfovibrio Vulgaris Hildenborough" . . . . . 100.00 107 99.07 100.00 1.27e-68 . . . . 6634 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 99.07 100.00 1.27e-68 . . . . 6634 1 10 no EMBL CAA27847 . "unnamed protein product [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 129 99.07 100.00 5.90e-69 . . . . 6634 1 11 no GB AAS97641 . "cytochrome c3 [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 129 99.07 100.00 5.90e-69 . . . . 6634 1 12 no GB ABM27239 . "cytochrome c, class III [Desulfovibrio vulgaris DP4]" . . . . . 100.00 129 99.07 100.00 5.90e-69 . . . . 6634 1 13 no GB ADP88070 . "Cytochrome c, class III, conserved region [Desulfovibrio vulgaris RCH1]" . . . . . 100.00 129 99.07 100.00 5.90e-69 . . . . 6634 1 14 no REF WP_010940429 . "cytochrome C [Desulfovibrio vulgaris]" . . . . . 100.00 129 99.07 100.00 5.90e-69 . . . . 6634 1 15 no REF YP_005703708 . "cytochrome c, class III, conserved region [Desulfovibrio vulgaris RCH1]" . . . . . 100.00 129 99.07 100.00 5.90e-69 . . . . 6634 1 16 no REF YP_012381 . "cytochrome c3 [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 129 99.07 100.00 5.90e-69 . . . . 6634 1 17 no REF YP_965666 . "cytochrome C class III [Desulfovibrio vulgaris DP4]" . . . . . 100.00 129 99.07 100.00 5.90e-69 . . . . 6634 1 18 no SP P00131 . "RecName: Full=Cytochrome c3; Flags: Precursor [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 129 99.07 100.00 5.90e-69 . . . . 6634 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'K45Q cytochrome c3' common 6634 1 'K45Q cyt c3' abbreviation 6634 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 . 6634 1 2 . PRO . 6634 1 3 . LYS . 6634 1 4 . ALA . 6634 1 5 . PRO . 6634 1 6 . ALA . 6634 1 7 . ASP . 6634 1 8 . GLY . 6634 1 9 . LEU . 6634 1 10 . LYS . 6634 1 11 . MET . 6634 1 12 . GLU . 6634 1 13 . ALA . 6634 1 14 . THR . 6634 1 15 . LYS . 6634 1 16 . GLN . 6634 1 17 . PRO . 6634 1 18 . VAL . 6634 1 19 . VAL . 6634 1 20 . PHE . 6634 1 21 . ASN . 6634 1 22 . HIS . 6634 1 23 . SER . 6634 1 24 . THR . 6634 1 25 . HIS . 6634 1 26 . LYS . 6634 1 27 . SER . 6634 1 28 . VAL . 6634 1 29 . LYS . 6634 1 30 . CYS . 6634 1 31 . GLY . 6634 1 32 . ASP . 6634 1 33 . CYS . 6634 1 34 . HIS . 6634 1 35 . HIS . 6634 1 36 . PRO . 6634 1 37 . VAL . 6634 1 38 . ASN . 6634 1 39 . GLY . 6634 1 40 . LYS . 6634 1 41 . GLU . 6634 1 42 . ASP . 6634 1 43 . TYR . 6634 1 44 . ARG . 6634 1 45 . GLN . 6634 1 46 . CYS . 6634 1 47 . GLY . 6634 1 48 . THR . 6634 1 49 . ALA . 6634 1 50 . GLY . 6634 1 51 . CYS . 6634 1 52 . HIS . 6634 1 53 . ASP . 6634 1 54 . SER . 6634 1 55 . MET . 6634 1 56 . ASP . 6634 1 57 . LYS . 6634 1 58 . LYS . 6634 1 59 . ASP . 6634 1 60 . LYS . 6634 1 61 . SER . 6634 1 62 . ALA . 6634 1 63 . LYS . 6634 1 64 . GLY . 6634 1 65 . TYR . 6634 1 66 . TYR . 6634 1 67 . HIS . 6634 1 68 . VAL . 6634 1 69 . MET . 6634 1 70 . HIS . 6634 1 71 . ASP . 6634 1 72 . LYS . 6634 1 73 . ASN . 6634 1 74 . THR . 6634 1 75 . LYS . 6634 1 76 . PHE . 6634 1 77 . LYS . 6634 1 78 . SER . 6634 1 79 . CYS . 6634 1 80 . VAL . 6634 1 81 . GLY . 6634 1 82 . CYS . 6634 1 83 . HIS . 6634 1 84 . VAL . 6634 1 85 . GLU . 6634 1 86 . VAL . 6634 1 87 . ALA . 6634 1 88 . GLY . 6634 1 89 . ALA . 6634 1 90 . ASP . 6634 1 91 . ALA . 6634 1 92 . ALA . 6634 1 93 . LYS . 6634 1 94 . LYS . 6634 1 95 . LYS . 6634 1 96 . ASP . 6634 1 97 . LEU . 6634 1 98 . THR . 6634 1 99 . GLY . 6634 1 100 . CYS . 6634 1 101 . LYS . 6634 1 102 . LYS . 6634 1 103 . SER . 6634 1 104 . LYS . 6634 1 105 . CYS . 6634 1 106 . HIS . 6634 1 107 . GLU . 6634 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 6634 1 . PRO 2 2 6634 1 . LYS 3 3 6634 1 . ALA 4 4 6634 1 . PRO 5 5 6634 1 . ALA 6 6 6634 1 . ASP 7 7 6634 1 . GLY 8 8 6634 1 . LEU 9 9 6634 1 . LYS 10 10 6634 1 . MET 11 11 6634 1 . GLU 12 12 6634 1 . ALA 13 13 6634 1 . THR 14 14 6634 1 . LYS 15 15 6634 1 . GLN 16 16 6634 1 . PRO 17 17 6634 1 . VAL 18 18 6634 1 . VAL 19 19 6634 1 . PHE 20 20 6634 1 . ASN 21 21 6634 1 . HIS 22 22 6634 1 . SER 23 23 6634 1 . THR 24 24 6634 1 . HIS 25 25 6634 1 . LYS 26 26 6634 1 . SER 27 27 6634 1 . VAL 28 28 6634 1 . LYS 29 29 6634 1 . CYS 30 30 6634 1 . GLY 31 31 6634 1 . ASP 32 32 6634 1 . CYS 33 33 6634 1 . HIS 34 34 6634 1 . HIS 35 35 6634 1 . PRO 36 36 6634 1 . VAL 37 37 6634 1 . ASN 38 38 6634 1 . GLY 39 39 6634 1 . LYS 40 40 6634 1 . GLU 41 41 6634 1 . ASP 42 42 6634 1 . TYR 43 43 6634 1 . ARG 44 44 6634 1 . GLN 45 45 6634 1 . CYS 46 46 6634 1 . GLY 47 47 6634 1 . THR 48 48 6634 1 . ALA 49 49 6634 1 . GLY 50 50 6634 1 . CYS 51 51 6634 1 . HIS 52 52 6634 1 . ASP 53 53 6634 1 . SER 54 54 6634 1 . MET 55 55 6634 1 . ASP 56 56 6634 1 . LYS 57 57 6634 1 . LYS 58 58 6634 1 . ASP 59 59 6634 1 . LYS 60 60 6634 1 . SER 61 61 6634 1 . ALA 62 62 6634 1 . LYS 63 63 6634 1 . GLY 64 64 6634 1 . TYR 65 65 6634 1 . TYR 66 66 6634 1 . HIS 67 67 6634 1 . VAL 68 68 6634 1 . MET 69 69 6634 1 . HIS 70 70 6634 1 . ASP 71 71 6634 1 . LYS 72 72 6634 1 . ASN 73 73 6634 1 . THR 74 74 6634 1 . LYS 75 75 6634 1 . PHE 76 76 6634 1 . LYS 77 77 6634 1 . SER 78 78 6634 1 . CYS 79 79 6634 1 . VAL 80 80 6634 1 . GLY 81 81 6634 1 . CYS 82 82 6634 1 . HIS 83 83 6634 1 . VAL 84 84 6634 1 . GLU 85 85 6634 1 . VAL 86 86 6634 1 . ALA 87 87 6634 1 . GLY 88 88 6634 1 . ALA 89 89 6634 1 . ASP 90 90 6634 1 . ALA 91 91 6634 1 . ALA 92 92 6634 1 . LYS 93 93 6634 1 . LYS 94 94 6634 1 . LYS 95 95 6634 1 . ASP 96 96 6634 1 . LEU 97 97 6634 1 . THR 98 98 6634 1 . GLY 99 99 6634 1 . CYS 100 100 6634 1 . LYS 101 101 6634 1 . LYS 102 102 6634 1 . SER 103 103 6634 1 . LYS 104 104 6634 1 . CYS 105 105 6634 1 . HIS 106 106 6634 1 . GLU 107 107 6634 1 stop_ save_ save_HEC _Entity.Sf_category entity _Entity.Sf_framecode HEC _Entity.Entry_ID 6634 _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 . 6634 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 6634 _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' . . Eubacteria . Desulfovibrio vulgaris Hildenborough . . . . . . . . . . . periplasm . . . . . . . . 6634 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 6634 _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 . 'recombinant technology' 'Desulfovibrio desulfuricans' 'Desulfovibrio desulfuricans G200' . . Desulfovibrio desulfuricans G200 . . . . . . . . . . . . plasmid . . pJRD215 . . . 'Please see citation_1.' . . 6634 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 6634 _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 Mon Aug 8 12:09:17 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 6634 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 6634 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 6634 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 6634 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 6634 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 6634 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 6634 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 6634 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 . 6634 HEC CHA . CHA . . C . . N 0 . . . . no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 6634 HEC CHB . CHB . . C . . N 0 . . . . no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 6634 HEC CHC . CHC . . C . . N 0 . . . . no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 6634 HEC CHD . CHD . . C . . N 0 . . . . no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 6634 HEC NA . NA . . N . . N 0 . . . . yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 6634 HEC C1A . C1A . . C . . N 0 . . . . yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 6634 HEC C2A . C2A . . C . . N 0 . . . . yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 6634 HEC C3A . C3A . . C . . N 0 . . . . yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 6634 HEC C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 6634 HEC CMA . CMA . . C . . N 0 . . . . no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 6634 HEC CAA . CAA . . C . . N 0 . . . . no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 6634 HEC CBA . CBA . . C . . N 0 . . . . no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 6634 HEC CGA . CGA . . C . . N 0 . . . . no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 6634 HEC O1A . O1A . . O . . N 0 . . . . no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 6634 HEC O2A . O2A . . O . . N 0 . . . . no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 6634 HEC NB . NB . . N . . N 0 . . . . yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 6634 HEC C1B . C1B . . C . . N 0 . . . . yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 6634 HEC C2B . C2B . . C . . N 0 . . . . yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 6634 HEC C3B . C3B . . C . . N 0 . . . . yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 6634 HEC C4B . C4B . . C . . N 0 . . . . yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 6634 HEC CMB . CMB . . C . . N 0 . . . . no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 6634 HEC CAB . CAB . . C . . N 0 . . . . no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 6634 HEC CBB . CBB . . C . . N 0 . . . . no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 6634 HEC NC . NC . . N . . N 0 . . . . yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 6634 HEC C1C . C1C . . C . . N 0 . . . . yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 6634 HEC C2C . C2C . . C . . N 0 . . . . yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 6634 HEC C3C . C3C . . C . . N 0 . . . . yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 6634 HEC C4C . C4C . . C . . N 0 . . . . yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 6634 HEC CMC . CMC . . C . . N 0 . . . . no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 6634 HEC CAC . CAC . . C . . N 0 . . . . no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 6634 HEC CBC . CBC . . C . . N 0 . . . . no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 6634 HEC ND . ND . . N . . N 0 . . . . yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 6634 HEC C1D . C1D . . C . . N 0 . . . . yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 6634 HEC C2D . C2D . . C . . N 0 . . . . yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 6634 HEC C3D . C3D . . C . . N 0 . . . . yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 6634 HEC C4D . C4D . . C . . N 0 . . . . yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 6634 HEC CMD . CMD . . C . . N 0 . . . . no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 6634 HEC CAD . CAD . . C . . N 0 . . . . no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 6634 HEC CBD . CBD . . C . . N 0 . . . . no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 6634 HEC CGD . CGD . . C . . N 0 . . . . no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 6634 HEC O1D . O1D . . O . . N 0 . . . . no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 6634 HEC O2D . O2D . . O . . N 0 . . . . no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 6634 HEC HHA . HHA . . H . . N 0 . . . . no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 6634 HEC HHB . HHB . . H . . N 0 . . . . no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 6634 HEC HHC . HHC . . H . . N 0 . . . . no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 6634 HEC HHD . HHD . . H . . N 0 . . . . no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 6634 HEC HMA1 . HMA1 . . H . . N 0 . . . . no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 6634 HEC HMA2 . HMA2 . . H . . N 0 . . . . no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 6634 HEC HMA3 . HMA3 . . H . . N 0 . . . . no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 6634 HEC HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 6634 HEC HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 6634 HEC HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 6634 HEC HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 6634 HEC H2A . H2A . . H . . N 0 . . . . no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 6634 HEC HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 6634 HEC HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 6634 HEC HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 6634 HEC HAB . HAB . . H . . N 0 . . . . no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 6634 HEC HBB1 . HBB1 . . H . . N 0 . . . . no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 6634 HEC HBB2 . HBB2 . . H . . N 0 . . . . no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 6634 HEC HBB3 . HBB3 . . H . . N 0 . . . . no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 6634 HEC HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 6634 HEC HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 6634 HEC HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 6634 HEC HAC . HAC . . H . . N 0 . . . . no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 6634 HEC HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 6634 HEC HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 6634 HEC HBC3 . HBC3 . . H . . N 0 . . . . no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 6634 HEC HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 6634 HEC HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 6634 HEC HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 6634 HEC HAD1 . HAD1 . . H . . N 0 . . . . no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 6634 HEC HAD2 . HAD2 . . H . . N 0 . . . . no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 6634 HEC HBD1 . HBD1 . . H . . N 0 . . . . no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 6634 HEC HBD2 . HBD2 . . H . . N 0 . . . . no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 6634 HEC H2D . H2D . . H . . N 0 . . . . no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 6634 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 . 6634 HEC 2 . SING FE NB no N 2 . 6634 HEC 3 . SING FE NC no N 3 . 6634 HEC 4 . SING FE ND no N 4 . 6634 HEC 5 . DOUB CHA C1A no N 5 . 6634 HEC 6 . SING CHA C4D no N 6 . 6634 HEC 7 . SING CHA HHA no N 7 . 6634 HEC 8 . DOUB CHB C4A no N 8 . 6634 HEC 9 . SING CHB C1B no N 9 . 6634 HEC 10 . SING CHB HHB no N 10 . 6634 HEC 11 . DOUB CHC C4B no N 11 . 6634 HEC 12 . SING CHC C1C no N 12 . 6634 HEC 13 . SING CHC HHC no N 13 . 6634 HEC 14 . DOUB CHD C4C no N 14 . 6634 HEC 15 . SING CHD C1D no N 15 . 6634 HEC 16 . SING CHD HHD no N 16 . 6634 HEC 17 . SING NA C1A yes N 17 . 6634 HEC 18 . SING NA C4A yes N 18 . 6634 HEC 19 . SING C1A C2A yes N 19 . 6634 HEC 20 . DOUB C2A C3A yes N 20 . 6634 HEC 21 . SING C2A CAA no N 21 . 6634 HEC 22 . SING C3A C4A yes N 22 . 6634 HEC 23 . SING C3A CMA no N 23 . 6634 HEC 24 . SING CMA HMA1 no N 24 . 6634 HEC 25 . SING CMA HMA2 no N 25 . 6634 HEC 26 . SING CMA HMA3 no N 26 . 6634 HEC 27 . SING CAA CBA no N 27 . 6634 HEC 28 . SING CAA HAA1 no N 28 . 6634 HEC 29 . SING CAA HAA2 no N 29 . 6634 HEC 30 . SING CBA CGA no N 30 . 6634 HEC 31 . SING CBA HBA1 no N 31 . 6634 HEC 32 . SING CBA HBA2 no N 32 . 6634 HEC 33 . DOUB CGA O1A no N 33 . 6634 HEC 34 . SING CGA O2A no N 34 . 6634 HEC 35 . SING O2A H2A no N 35 . 6634 HEC 36 . SING NB C1B yes N 36 . 6634 HEC 37 . SING NB C4B yes N 37 . 6634 HEC 38 . DOUB C1B C2B yes N 38 . 6634 HEC 39 . SING C2B C3B yes N 39 . 6634 HEC 40 . SING C2B CMB no N 40 . 6634 HEC 41 . SING C3B C4B yes N 41 . 6634 HEC 42 . DOUB C3B CAB no E 42 . 6634 HEC 43 . SING CMB HMB1 no N 43 . 6634 HEC 44 . SING CMB HMB2 no N 44 . 6634 HEC 45 . SING CMB HMB3 no N 45 . 6634 HEC 46 . SING CAB CBB no N 46 . 6634 HEC 47 . SING CAB HAB no N 47 . 6634 HEC 48 . SING CBB HBB1 no N 48 . 6634 HEC 49 . SING CBB HBB2 no N 49 . 6634 HEC 50 . SING CBB HBB3 no N 50 . 6634 HEC 51 . SING NC C1C yes N 51 . 6634 HEC 52 . SING NC C4C yes N 52 . 6634 HEC 53 . DOUB C1C C2C yes N 53 . 6634 HEC 54 . SING C2C C3C yes N 54 . 6634 HEC 55 . SING C2C CMC no N 55 . 6634 HEC 56 . SING C3C C4C yes N 56 . 6634 HEC 57 . DOUB C3C CAC no E 57 . 6634 HEC 58 . SING CMC HMC1 no N 58 . 6634 HEC 59 . SING CMC HMC2 no N 59 . 6634 HEC 60 . SING CMC HMC3 no N 60 . 6634 HEC 61 . SING CAC CBC no N 61 . 6634 HEC 62 . SING CAC HAC no N 62 . 6634 HEC 63 . SING CBC HBC1 no N 63 . 6634 HEC 64 . SING CBC HBC2 no N 64 . 6634 HEC 65 . SING CBC HBC3 no N 65 . 6634 HEC 66 . SING ND C1D yes N 66 . 6634 HEC 67 . SING ND C4D yes N 67 . 6634 HEC 68 . DOUB C1D C2D yes N 68 . 6634 HEC 69 . SING C2D C3D yes N 69 . 6634 HEC 70 . SING C2D CMD no N 70 . 6634 HEC 71 . DOUB C3D C4D yes N 71 . 6634 HEC 72 . SING C3D CAD no N 72 . 6634 HEC 73 . SING CMD HMD1 no N 73 . 6634 HEC 74 . SING CMD HMD2 no N 74 . 6634 HEC 75 . SING CMD HMD3 no N 75 . 6634 HEC 76 . SING CAD CBD no N 76 . 6634 HEC 77 . SING CAD HAD1 no N 77 . 6634 HEC 78 . SING CAD HAD2 no N 78 . 6634 HEC 79 . SING CBD CGD no N 79 . 6634 HEC 80 . SING CBD HBD1 no N 80 . 6634 HEC 81 . SING CBD HBD2 no N 81 . 6634 HEC 82 . DOUB CGD O1D no N 82 . 6634 HEC 83 . SING CGD O2D no N 83 . 6634 HEC 84 . SING O2D H2D no N 84 . 6634 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6634 _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 'K45Q cytochrome c3' . . . 1 $cyt_c3 . . 0.85 . . mM . . . . 6634 1 2 ampicillin . . . . . . . 127 . . uM . . . . 6634 1 3 kanamicin . . . . . . . 78 . . uM . . . . 6634 1 4 chloramphenicol . . . . . . . 141 . . uM . . . . 6634 1 5 H2O . . . . . . . 92 . . % . . . . 6634 1 6 D2O . . . . . . . 8 . . % . . . . 6634 1 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 6634 _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 6634 1 temperature 303 1 K 6634 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 6634 _Software.ID 1 _Software.Name XEASY _Software.Version 1.2 _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 6634 _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 6634 _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 . . . 6634 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 6634 _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 $sample_1 . . . 1 $conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6634 1 2 2D-1H-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6634 1 3 2D-1H-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6634 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 6634 _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 6634 _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 6634 _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 6634 _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 secondary 1.0 . . . . . . . . . 6634 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 6634 _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 1 $sample_1 . 6634 1 2 2D-1H-TOCSY 1 $sample_1 . 6634 1 3 2D-1H-COSY 1 $sample_1 . 6634 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 3.62 0.01 . 1 . . . . . . . . 6634 1 2 . 1 1 1 1 ALA HB1 H 1 0.72 0.01 . 1 . . . . . . . . 6634 1 3 . 1 1 1 1 ALA HB2 H 1 0.72 0.01 . 1 . . . . . . . . 6634 1 4 . 1 1 1 1 ALA HB3 H 1 0.72 0.01 . 1 . . . . . . . . 6634 1 5 . 1 1 2 2 PRO HA H 1 3.36 0.01 . 1 . . . . . . . . 6634 1 6 . 1 1 2 2 PRO HB2 H 1 -0.31 0.01 . 2 . . . . . . . . 6634 1 7 . 1 1 2 2 PRO HB3 H 1 0.80 0.01 . 2 . . . . . . . . 6634 1 8 . 1 1 2 2 PRO HG2 H 1 -0.23 0.01 . 2 . . . . . . . . 6634 1 9 . 1 1 2 2 PRO HG3 H 1 0.54 0.01 . 2 . . . . . . . . 6634 1 10 . 1 1 2 2 PRO HD2 H 1 2.66 0.01 . 2 . . . . . . . . 6634 1 11 . 1 1 2 2 PRO HD3 H 1 1.74 0.01 . 2 . . . . . . . . 6634 1 12 . 1 1 3 3 LYS H H 1 6.69 0.01 . 1 . . . . . . . . 6634 1 13 . 1 1 3 3 LYS HA H 1 2.75 0.01 . 1 . . . . . . . . 6634 1 14 . 1 1 3 3 LYS HB2 H 1 0.76 0.01 . 2 . . . . . . . . 6634 1 15 . 1 1 3 3 LYS HG2 H 1 0.67 0.01 . 2 . . . . . . . . 6634 1 16 . 1 1 3 3 LYS HD2 H 1 1.12 0.01 . 2 . . . . . . . . 6634 1 17 . 1 1 3 3 LYS HE2 H 1 2.61 0.01 . 2 . . . . . . . . 6634 1 18 . 1 1 4 4 ALA H H 1 6.69 0.01 . 1 . . . . . . . . 6634 1 19 . 1 1 4 4 ALA HA H 1 -2.07 0.01 . 1 . . . . . . . . 6634 1 20 . 1 1 4 4 ALA HB1 H 1 0.32 0.01 . 1 . . . . . . . . 6634 1 21 . 1 1 4 4 ALA HB2 H 1 0.32 0.01 . 1 . . . . . . . . 6634 1 22 . 1 1 4 4 ALA HB3 H 1 0.32 0.01 . 1 . . . . . . . . 6634 1 23 . 1 1 6 6 ALA H H 1 8.64 0.01 . 1 . . . . . . . . 6634 1 24 . 1 1 6 6 ALA HA H 1 4.99 0.01 . 1 . . . . . . . . 6634 1 25 . 1 1 6 6 ALA HB1 H 1 1.91 0.01 . 1 . . . . . . . . 6634 1 26 . 1 1 6 6 ALA HB2 H 1 1.91 0.01 . 1 . . . . . . . . 6634 1 27 . 1 1 6 6 ALA HB3 H 1 1.91 0.01 . 1 . . . . . . . . 6634 1 28 . 1 1 7 7 ASP H H 1 9.42 0.01 . 1 . . . . . . . . 6634 1 29 . 1 1 7 7 ASP HA H 1 6.33 0.01 . 1 . . . . . . . . 6634 1 30 . 1 1 7 7 ASP HB2 H 1 3.11 0.01 . 2 . . . . . . . . 6634 1 31 . 1 1 7 7 ASP HB3 H 1 3.41 0.01 . 2 . . . . . . . . 6634 1 32 . 1 1 8 8 GLY H H 1 9.05 0.01 . 1 . . . . . . . . 6634 1 33 . 1 1 8 8 GLY HA2 H 1 3.49 0.01 . 2 . . . . . . . . 6634 1 34 . 1 1 8 8 GLY HA3 H 1 4.22 0.01 . 2 . . . . . . . . 6634 1 35 . 1 1 9 9 LEU H H 1 7.54 0.01 . 1 . . . . . . . . 6634 1 36 . 1 1 9 9 LEU HA H 1 4.35 0.01 . 1 . . . . . . . . 6634 1 37 . 1 1 9 9 LEU HB2 H 1 2.39 0.01 . 2 . . . . . . . . 6634 1 38 . 1 1 9 9 LEU HB3 H 1 2.43 0.01 . 2 . . . . . . . . 6634 1 39 . 1 1 9 9 LEU HG H 1 2.21 0.01 . 1 . . . . . . . . 6634 1 40 . 1 1 9 9 LEU HD11 H 1 1.02 0.01 . 2 . . . . . . . . 6634 1 41 . 1 1 9 9 LEU HD12 H 1 1.02 0.01 . 2 . . . . . . . . 6634 1 42 . 1 1 9 9 LEU HD13 H 1 1.02 0.01 . 2 . . . . . . . . 6634 1 43 . 1 1 9 9 LEU HD21 H 1 1.66 0.01 . 2 . . . . . . . . 6634 1 44 . 1 1 9 9 LEU HD22 H 1 1.66 0.01 . 2 . . . . . . . . 6634 1 45 . 1 1 9 9 LEU HD23 H 1 1.66 0.01 . 2 . . . . . . . . 6634 1 46 . 1 1 10 10 LYS H H 1 8.64 0.01 . 1 . . . . . . . . 6634 1 47 . 1 1 10 10 LYS HA H 1 4.05 0.01 . 1 . . . . . . . . 6634 1 48 . 1 1 10 10 LYS HB2 H 1 1.49 0.01 . 2 . . . . . . . . 6634 1 49 . 1 1 10 10 LYS HB3 H 1 1.16 0.01 . 2 . . . . . . . . 6634 1 50 . 1 1 10 10 LYS HG2 H 1 1.04 0.01 . 2 . . . . . . . . 6634 1 51 . 1 1 10 10 LYS HD2 H 1 1.56 0.01 . 2 . . . . . . . . 6634 1 52 . 1 1 10 10 LYS HE2 H 1 2.90 0.01 . 2 . . . . . . . . 6634 1 53 . 1 1 10 10 LYS HE3 H 1 2.84 0.01 . 2 . . . . . . . . 6634 1 54 . 1 1 11 11 MET H H 1 8.50 0.01 . 1 . . . . . . . . 6634 1 55 . 1 1 11 11 MET HA H 1 3.60 0.01 . 1 . . . . . . . . 6634 1 56 . 1 1 11 11 MET HB2 H 1 0.69 0.01 . 2 . . . . . . . . 6634 1 57 . 1 1 11 11 MET HB3 H 1 1.03 0.01 . 2 . . . . . . . . 6634 1 58 . 1 1 11 11 MET HG2 H 1 0.92 0.01 . 2 . . . . . . . . 6634 1 59 . 1 1 11 11 MET HE1 H 1 -0.52 0.01 . 1 . . . . . . . . 6634 1 60 . 1 1 11 11 MET HE2 H 1 -0.52 0.01 . 1 . . . . . . . . 6634 1 61 . 1 1 11 11 MET HE3 H 1 -0.52 0.01 . 1 . . . . . . . . 6634 1 62 . 1 1 12 12 GLU H H 1 8.17 0.01 . 1 . . . . . . . . 6634 1 63 . 1 1 12 12 GLU HA H 1 4.82 0.01 . 1 . . . . . . . . 6634 1 64 . 1 1 12 12 GLU HB2 H 1 1.53 0.01 . 2 . . . . . . . . 6634 1 65 . 1 1 12 12 GLU HG2 H 1 2.06 0.01 . 2 . . . . . . . . 6634 1 66 . 1 1 13 13 ALA H H 1 9.85 0.01 . 1 . . . . . . . . 6634 1 67 . 1 1 13 13 ALA HA H 1 4.28 0.01 . 1 . . . . . . . . 6634 1 68 . 1 1 13 13 ALA HB1 H 1 1.14 0.01 . 1 . . . . . . . . 6634 1 69 . 1 1 13 13 ALA HB2 H 1 1.14 0.01 . 1 . . . . . . . . 6634 1 70 . 1 1 13 13 ALA HB3 H 1 1.14 0.01 . 1 . . . . . . . . 6634 1 71 . 1 1 14 14 THR H H 1 10.15 0.01 . 1 . . . . . . . . 6634 1 72 . 1 1 14 14 THR HA H 1 5.06 0.01 . 1 . . . . . . . . 6634 1 73 . 1 1 14 14 THR HB H 1 4.83 0.01 . 1 . . . . . . . . 6634 1 74 . 1 1 14 14 THR HG21 H 1 1.64 0.01 . 1 . . . . . . . . 6634 1 75 . 1 1 14 14 THR HG22 H 1 1.64 0.01 . 1 . . . . . . . . 6634 1 76 . 1 1 14 14 THR HG23 H 1 1.64 0.01 . 1 . . . . . . . . 6634 1 77 . 1 1 14 14 THR HG1 H 1 7.37 0.01 . 1 . . . . . . . . 6634 1 78 . 1 1 15 15 LYS H H 1 8.42 0.01 . 1 . . . . . . . . 6634 1 79 . 1 1 15 15 LYS HA H 1 4.61 0.01 . 1 . . . . . . . . 6634 1 80 . 1 1 15 15 LYS HB2 H 1 2.08 0.01 . 2 . . . . . . . . 6634 1 81 . 1 1 15 15 LYS HG2 H 1 2.35 0.01 . 2 . . . . . . . . 6634 1 82 . 1 1 15 15 LYS HG3 H 1 1.76 0.01 . 2 . . . . . . . . 6634 1 83 . 1 1 15 15 LYS HD2 H 1 1.85 0.01 . 2 . . . . . . . . 6634 1 84 . 1 1 16 16 GLN H H 1 9.31 0.01 . 1 . . . . . . . . 6634 1 85 . 1 1 16 16 GLN HA H 1 5.91 0.01 . 1 . . . . . . . . 6634 1 86 . 1 1 16 16 GLN HB2 H 1 3.55 0.01 . 2 . . . . . . . . 6634 1 87 . 1 1 16 16 GLN HB3 H 1 3.36 0.01 . 2 . . . . . . . . 6634 1 88 . 1 1 16 16 GLN HG2 H 1 2.66 0.01 . 2 . . . . . . . . 6634 1 89 . 1 1 17 17 PRO HA H 1 4.88 0.01 . 1 . . . . . . . . 6634 1 90 . 1 1 17 17 PRO HB2 H 1 2.23 0.01 . 2 . . . . . . . . 6634 1 91 . 1 1 17 17 PRO HB3 H 1 1.78 0.01 . 2 . . . . . . . . 6634 1 92 . 1 1 17 17 PRO HG2 H 1 2.11 0.01 . 2 . . . . . . . . 6634 1 93 . 1 1 17 17 PRO HD2 H 1 4.15 0.01 . 2 . . . . . . . . 6634 1 94 . 1 1 17 17 PRO HD3 H 1 3.73 0.01 . 2 . . . . . . . . 6634 1 95 . 1 1 18 18 VAL H H 1 7.89 0.01 . 1 . . . . . . . . 6634 1 96 . 1 1 18 18 VAL HA H 1 4.17 0.01 . 1 . . . . . . . . 6634 1 97 . 1 1 18 18 VAL HB H 1 -0.82 0.01 . 1 . . . . . . . . 6634 1 98 . 1 1 18 18 VAL HG11 H 1 -1.25 0.01 . 2 . . . . . . . . 6634 1 99 . 1 1 18 18 VAL HG12 H 1 -1.25 0.01 . 2 . . . . . . . . 6634 1 100 . 1 1 18 18 VAL HG13 H 1 -1.25 0.01 . 2 . . . . . . . . 6634 1 101 . 1 1 18 18 VAL HG21 H 1 -2.05 0.01 . 2 . . . . . . . . 6634 1 102 . 1 1 18 18 VAL HG22 H 1 -2.05 0.01 . 2 . . . . . . . . 6634 1 103 . 1 1 18 18 VAL HG23 H 1 -2.05 0.01 . 2 . . . . . . . . 6634 1 104 . 1 1 19 19 VAL H H 1 7.61 0.01 . 1 . . . . . . . . 6634 1 105 . 1 1 19 19 VAL HA H 1 3.88 0.01 . 1 . . . . . . . . 6634 1 106 . 1 1 19 19 VAL HB H 1 1.47 0.01 . 1 . . . . . . . . 6634 1 107 . 1 1 19 19 VAL HG11 H 1 0.68 0.01 . 2 . . . . . . . . 6634 1 108 . 1 1 19 19 VAL HG12 H 1 0.68 0.01 . 2 . . . . . . . . 6634 1 109 . 1 1 19 19 VAL HG13 H 1 0.68 0.01 . 2 . . . . . . . . 6634 1 110 . 1 1 19 19 VAL HG21 H 1 0.43 0.01 . 2 . . . . . . . . 6634 1 111 . 1 1 19 19 VAL HG22 H 1 0.43 0.01 . 2 . . . . . . . . 6634 1 112 . 1 1 19 19 VAL HG23 H 1 0.43 0.01 . 2 . . . . . . . . 6634 1 113 . 1 1 20 20 PHE H H 1 9.02 0.01 . 1 . . . . . . . . 6634 1 114 . 1 1 20 20 PHE HA H 1 3.52 0.01 . 1 . . . . . . . . 6634 1 115 . 1 1 20 20 PHE HB2 H 1 1.62 0.01 . 2 . . . . . . . . 6634 1 116 . 1 1 20 20 PHE HB3 H 1 0.90 0.01 . 2 . . . . . . . . 6634 1 117 . 1 1 20 20 PHE HD1 H 1 6.04 0.01 . 3 . . . . . . . . 6634 1 118 . 1 1 21 21 ASN H H 1 9.05 0.01 . 1 . . . . . . . . 6634 1 119 . 1 1 21 21 ASN HA H 1 6.16 0.01 . 1 . . . . . . . . 6634 1 120 . 1 1 21 21 ASN HB2 H 1 2.95 0.01 . 2 . . . . . . . . 6634 1 121 . 1 1 21 21 ASN HD21 H 1 8.01 0.01 . 2 . . . . . . . . 6634 1 122 . 1 1 21 21 ASN HD22 H 1 5.96 0.01 . 2 . . . . . . . . 6634 1 123 . 1 1 22 22 HIS H H 1 11.86 0.01 . 1 . . . . . . . . 6634 1 124 . 1 1 22 22 HIS HA H 1 8.85 0.01 . 1 . . . . . . . . 6634 1 125 . 1 1 22 22 HIS HB2 H 1 10.58 0.01 . 2 . . . . . . . . 6634 1 126 . 1 1 22 22 HIS HB3 H 1 9.28 0.01 . 2 . . . . . . . . 6634 1 127 . 1 1 23 23 SER H H 1 12.02 0.01 . 1 . . . . . . . . 6634 1 128 . 1 1 23 23 SER HA H 1 5.54 0.01 . 1 . . . . . . . . 6634 1 129 . 1 1 23 23 SER HB2 H 1 4.98 0.01 . 2 . . . . . . . . 6634 1 130 . 1 1 23 23 SER HB3 H 1 4.55 0.01 . 2 . . . . . . . . 6634 1 131 . 1 1 24 24 THR H H 1 8.11 0.01 . 1 . . . . . . . . 6634 1 132 . 1 1 24 24 THR HA H 1 4.64 0.01 . 1 . . . . . . . . 6634 1 133 . 1 1 24 24 THR HB H 1 2.89 0.01 . 1 . . . . . . . . 6634 1 134 . 1 1 24 24 THR HG21 H 1 0.29 0.01 . 1 . . . . . . . . 6634 1 135 . 1 1 24 24 THR HG22 H 1 0.29 0.01 . 1 . . . . . . . . 6634 1 136 . 1 1 24 24 THR HG23 H 1 0.29 0.01 . 1 . . . . . . . . 6634 1 137 . 1 1 25 25 HIS H H 1 10.40 0.01 . 1 . . . . . . . . 6634 1 138 . 1 1 25 25 HIS HA H 1 7.45 0.01 . 1 . . . . . . . . 6634 1 139 . 1 1 25 25 HIS HB2 H 1 9.66 0.01 . 2 . . . . . . . . 6634 1 140 . 1 1 25 25 HIS HB3 H 1 10.64 0.01 . 2 . . . . . . . . 6634 1 141 . 1 1 26 26 LYS H H 1 8.76 0.01 . 1 . . . . . . . . 6634 1 142 . 1 1 26 26 LYS HA H 1 5.64 0.01 . 1 . . . . . . . . 6634 1 143 . 1 1 26 26 LYS HB2 H 1 2.77 0.01 . 2 . . . . . . . . 6634 1 144 . 1 1 26 26 LYS HG2 H 1 2.38 0.01 . 2 . . . . . . . . 6634 1 145 . 1 1 26 26 LYS HD2 H 1 2.30 0.01 . 2 . . . . . . . . 6634 1 146 . 1 1 26 26 LYS HE2 H 1 3.49 0.01 . 2 . . . . . . . . 6634 1 147 . 1 1 28 28 VAL H H 1 8.71 0.01 . 1 . . . . . . . . 6634 1 148 . 1 1 28 28 VAL HA H 1 4.27 0.01 . 1 . . . . . . . . 6634 1 149 . 1 1 28 28 VAL HB H 1 2.74 0.01 . 1 . . . . . . . . 6634 1 150 . 1 1 28 28 VAL HG11 H 1 0.48 0.01 . 2 . . . . . . . . 6634 1 151 . 1 1 28 28 VAL HG12 H 1 0.48 0.01 . 2 . . . . . . . . 6634 1 152 . 1 1 28 28 VAL HG13 H 1 0.48 0.01 . 2 . . . . . . . . 6634 1 153 . 1 1 28 28 VAL HG21 H 1 0.66 0.01 . 2 . . . . . . . . 6634 1 154 . 1 1 28 28 VAL HG22 H 1 0.66 0.01 . 2 . . . . . . . . 6634 1 155 . 1 1 28 28 VAL HG23 H 1 0.66 0.01 . 2 . . . . . . . . 6634 1 156 . 1 1 29 29 LYS H H 1 8.60 0.01 . 1 . . . . . . . . 6634 1 157 . 1 1 29 29 LYS HA H 1 4.63 0.01 . 1 . . . . . . . . 6634 1 158 . 1 1 29 29 LYS HB2 H 1 1.96 0.01 . 2 . . . . . . . . 6634 1 159 . 1 1 29 29 LYS HB3 H 1 2.07 0.01 . 2 . . . . . . . . 6634 1 160 . 1 1 29 29 LYS HG2 H 1 1.81 0.01 . 2 . . . . . . . . 6634 1 161 . 1 1 29 29 LYS HG3 H 1 1.76 0.01 . 2 . . . . . . . . 6634 1 162 . 1 1 30 30 CYS H H 1 8.34 0.01 . 1 . . . . . . . . 6634 1 163 . 1 1 30 30 CYS HA H 1 4.82 0.01 . 1 . . . . . . . . 6634 1 164 . 1 1 30 30 CYS HB2 H 1 2.93 0.01 . 2 . . . . . . . . 6634 1 165 . 1 1 30 30 CYS HB3 H 1 2.31 0.01 . 2 . . . . . . . . 6634 1 166 . 1 1 31 31 GLY H H 1 9.17 0.01 . 1 . . . . . . . . 6634 1 167 . 1 1 31 31 GLY HA2 H 1 5.54 0.01 . 2 . . . . . . . . 6634 1 168 . 1 1 31 31 GLY HA3 H 1 4.58 0.01 . 2 . . . . . . . . 6634 1 169 . 1 1 32 32 ASP H H 1 8.15 0.01 . 1 . . . . . . . . 6634 1 170 . 1 1 32 32 ASP HA H 1 5.09 0.01 . 1 . . . . . . . . 6634 1 171 . 1 1 32 32 ASP HB2 H 1 1.94 0.01 . 2 . . . . . . . . 6634 1 172 . 1 1 32 32 ASP HB3 H 1 2.54 0.01 . 2 . . . . . . . . 6634 1 173 . 1 1 33 33 CYS H H 1 7.02 0.01 . 1 . . . . . . . . 6634 1 174 . 1 1 33 33 CYS HA H 1 3.09 0.01 . 1 . . . . . . . . 6634 1 175 . 1 1 33 33 CYS HB2 H 1 0.91 0.01 . 2 . . . . . . . . 6634 1 176 . 1 1 33 33 CYS HB3 H 1 -2.81 0.01 . 2 . . . . . . . . 6634 1 177 . 1 1 34 34 HIS H H 1 10.50 0.01 . 1 . . . . . . . . 6634 1 178 . 1 1 34 34 HIS HA H 1 7.05 0.01 . 1 . . . . . . . . 6634 1 179 . 1 1 34 34 HIS HB2 H 1 6.06 0.01 . 2 . . . . . . . . 6634 1 180 . 1 1 34 34 HIS HB3 H 1 13.70 0.01 . 2 . . . . . . . . 6634 1 181 . 1 1 35 35 HIS H H 1 11.59 0.01 . 1 . . . . . . . . 6634 1 182 . 1 1 35 35 HIS HA H 1 9.02 0.01 . 1 . . . . . . . . 6634 1 183 . 1 1 35 35 HIS HB2 H 1 11.23 0.01 . 2 . . . . . . . . 6634 1 184 . 1 1 35 35 HIS HB3 H 1 8.22 0.01 . 2 . . . . . . . . 6634 1 185 . 1 1 36 36 PRO HA H 1 6.45 0.01 . 1 . . . . . . . . 6634 1 186 . 1 1 36 36 PRO HB2 H 1 3.19 0.01 . 2 . . . . . . . . 6634 1 187 . 1 1 36 36 PRO HB3 H 1 3.44 0.01 . 2 . . . . . . . . 6634 1 188 . 1 1 36 36 PRO HG2 H 1 3.43 0.01 . 2 . . . . . . . . 6634 1 189 . 1 1 36 36 PRO HG3 H 1 3.79 0.01 . 2 . . . . . . . . 6634 1 190 . 1 1 36 36 PRO HD2 H 1 6.55 0.01 . 2 . . . . . . . . 6634 1 191 . 1 1 36 36 PRO HD3 H 1 6.27 0.01 . 2 . . . . . . . . 6634 1 192 . 1 1 37 37 VAL H H 1 10.27 0.01 . 1 . . . . . . . . 6634 1 193 . 1 1 37 37 VAL HA H 1 4.71 0.01 . 1 . . . . . . . . 6634 1 194 . 1 1 37 37 VAL HB H 1 2.48 0.01 . 1 . . . . . . . . 6634 1 195 . 1 1 37 37 VAL HG11 H 1 1.51 0.01 . 2 . . . . . . . . 6634 1 196 . 1 1 37 37 VAL HG12 H 1 1.51 0.01 . 2 . . . . . . . . 6634 1 197 . 1 1 37 37 VAL HG13 H 1 1.51 0.01 . 2 . . . . . . . . 6634 1 198 . 1 1 37 37 VAL HG21 H 1 0.08 0.01 . 2 . . . . . . . . 6634 1 199 . 1 1 37 37 VAL HG22 H 1 0.08 0.01 . 2 . . . . . . . . 6634 1 200 . 1 1 37 37 VAL HG23 H 1 0.08 0.01 . 2 . . . . . . . . 6634 1 201 . 1 1 38 38 ASN H H 1 9.77 0.01 . 1 . . . . . . . . 6634 1 202 . 1 1 38 38 ASN HA H 1 4.41 0.01 . 1 . . . . . . . . 6634 1 203 . 1 1 38 38 ASN HB2 H 1 2.83 0.01 . 2 . . . . . . . . 6634 1 204 . 1 1 38 38 ASN HB3 H 1 3.08 0.01 . 2 . . . . . . . . 6634 1 205 . 1 1 38 38 ASN HD21 H 1 7.50 0.01 . 2 . . . . . . . . 6634 1 206 . 1 1 38 38 ASN HD22 H 1 6.60 0.01 . 2 . . . . . . . . 6634 1 207 . 1 1 40 40 LYS H H 1 8.11 0.01 . 1 . . . . . . . . 6634 1 208 . 1 1 40 40 LYS HA H 1 5.36 0.01 . 1 . . . . . . . . 6634 1 209 . 1 1 40 40 LYS HB2 H 1 2.27 0.01 . 2 . . . . . . . . 6634 1 210 . 1 1 40 40 LYS HB3 H 1 2.15 0.01 . 2 . . . . . . . . 6634 1 211 . 1 1 40 40 LYS HG2 H 1 1.79 0.01 . 2 . . . . . . . . 6634 1 212 . 1 1 40 40 LYS HD2 H 1 1.96 0.01 . 2 . . . . . . . . 6634 1 213 . 1 1 40 40 LYS HE2 H 1 3.25 0.01 . 2 . . . . . . . . 6634 1 214 . 1 1 41 41 GLU H H 1 9.63 0.01 . 1 . . . . . . . . 6634 1 215 . 1 1 41 41 GLU HA H 1 5.32 0.01 . 1 . . . . . . . . 6634 1 216 . 1 1 41 41 GLU HB2 H 1 2.66 0.01 . 2 . . . . . . . . 6634 1 217 . 1 1 41 41 GLU HB3 H 1 3.08 0.01 . 2 . . . . . . . . 6634 1 218 . 1 1 41 41 GLU HG2 H 1 3.61 0.01 . 2 . . . . . . . . 6634 1 219 . 1 1 41 41 GLU HG3 H 1 3.34 0.01 . 2 . . . . . . . . 6634 1 220 . 1 1 42 42 ASP H H 1 9.19 0.01 . 1 . . . . . . . . 6634 1 221 . 1 1 42 42 ASP HA H 1 5.54 0.01 . 1 . . . . . . . . 6634 1 222 . 1 1 42 42 ASP HB2 H 1 4.33 0.01 . 2 . . . . . . . . 6634 1 223 . 1 1 42 42 ASP HB3 H 1 3.29 0.01 . 2 . . . . . . . . 6634 1 224 . 1 1 43 43 TYR H H 1 9.45 0.01 . 1 . . . . . . . . 6634 1 225 . 1 1 43 43 TYR HA H 1 6.83 0.01 . 1 . . . . . . . . 6634 1 226 . 1 1 43 43 TYR HB2 H 1 2.51 0.01 . 2 . . . . . . . . 6634 1 227 . 1 1 43 43 TYR HB3 H 1 2.96 0.01 . 2 . . . . . . . . 6634 1 228 . 1 1 43 43 TYR HD1 H 1 5.54 0.01 . 1 . . . . . . . . 6634 1 229 . 1 1 43 43 TYR HE1 H 1 5.46 0.01 . 1 . . . . . . . . 6634 1 230 . 1 1 43 43 TYR HE2 H 1 5.46 0.01 . 1 . . . . . . . . 6634 1 231 . 1 1 43 43 TYR HD2 H 1 5.54 0.01 . 1 . . . . . . . . 6634 1 232 . 1 1 44 44 ARG H H 1 8.78 0.01 . 1 . . . . . . . . 6634 1 233 . 1 1 44 44 ARG HA H 1 4.58 0.01 . 1 . . . . . . . . 6634 1 234 . 1 1 44 44 ARG HB2 H 1 2.05 0.01 . 2 . . . . . . . . 6634 1 235 . 1 1 44 44 ARG HB3 H 1 2.06 0.01 . 2 . . . . . . . . 6634 1 236 . 1 1 44 44 ARG HG2 H 1 2.03 0.01 . 2 . . . . . . . . 6634 1 237 . 1 1 44 44 ARG HD2 H 1 3.19 0.01 . 2 . . . . . . . . 6634 1 238 . 1 1 44 44 ARG HD3 H 1 3.47 0.01 . 2 . . . . . . . . 6634 1 239 . 1 1 44 44 ARG HE H 1 8.90 0.01 . 1 . . . . . . . . 6634 1 240 . 1 1 45 45 GLN H H 1 8.41 0.01 . 1 . . . . . . . . 6634 1 241 . 1 1 45 45 GLN HA H 1 4.08 0.01 . 1 . . . . . . . . 6634 1 242 . 1 1 45 45 GLN HB2 H 1 2.73 0.01 . 2 . . . . . . . . 6634 1 243 . 1 1 45 45 GLN HB3 H 1 2.47 0.01 . 2 . . . . . . . . 6634 1 244 . 1 1 45 45 GLN HG2 H 1 2.46 0.01 . 2 . . . . . . . . 6634 1 245 . 1 1 45 45 GLN HE21 H 1 7.52 0.01 . 2 . . . . . . . . 6634 1 246 . 1 1 45 45 GLN HE22 H 1 6.83 0.01 . 2 . . . . . . . . 6634 1 247 . 1 1 46 46 CYS H H 1 7.62 0.01 . 1 . . . . . . . . 6634 1 248 . 1 1 46 46 CYS HA H 1 1.33 0.01 . 1 . . . . . . . . 6634 1 249 . 1 1 46 46 CYS HB2 H 1 0.91 0.01 . 2 . . . . . . . . 6634 1 250 . 1 1 46 46 CYS HB3 H 1 0.00 0.01 . 2 . . . . . . . . 6634 1 251 . 1 1 47 47 GLY H H 1 8.62 0.01 . 1 . . . . . . . . 6634 1 252 . 1 1 47 47 GLY HA2 H 1 5.89 0.01 . 2 . . . . . . . . 6634 1 253 . 1 1 47 47 GLY HA3 H 1 3.90 0.01 . 2 . . . . . . . . 6634 1 254 . 1 1 48 48 THR H H 1 7.40 0.01 . 1 . . . . . . . . 6634 1 255 . 1 1 48 48 THR HA H 1 4.09 0.01 . 1 . . . . . . . . 6634 1 256 . 1 1 48 48 THR HB H 1 4.17 0.01 . 1 . . . . . . . . 6634 1 257 . 1 1 48 48 THR HG21 H 1 1.46 0.01 . 1 . . . . . . . . 6634 1 258 . 1 1 48 48 THR HG22 H 1 1.46 0.01 . 1 . . . . . . . . 6634 1 259 . 1 1 48 48 THR HG23 H 1 1.46 0.01 . 1 . . . . . . . . 6634 1 260 . 1 1 49 49 ALA H H 1 8.55 0.01 . 1 . . . . . . . . 6634 1 261 . 1 1 49 49 ALA HA H 1 4.77 0.01 . 1 . . . . . . . . 6634 1 262 . 1 1 49 49 ALA HB1 H 1 1.59 0.01 . 1 . . . . . . . . 6634 1 263 . 1 1 49 49 ALA HB2 H 1 1.59 0.01 . 1 . . . . . . . . 6634 1 264 . 1 1 49 49 ALA HB3 H 1 1.59 0.01 . 1 . . . . . . . . 6634 1 265 . 1 1 50 50 GLY H H 1 9.22 0.01 . 1 . . . . . . . . 6634 1 266 . 1 1 50 50 GLY HA2 H 1 3.81 0.01 . 2 . . . . . . . . 6634 1 267 . 1 1 50 50 GLY HA3 H 1 4.37 0.01 . 2 . . . . . . . . 6634 1 268 . 1 1 51 51 CYS H H 1 9.28 0.01 . 1 . . . . . . . . 6634 1 269 . 1 1 51 51 CYS HA H 1 4.18 0.01 . 1 . . . . . . . . 6634 1 270 . 1 1 51 51 CYS HB2 H 1 4.33 0.01 . 2 . . . . . . . . 6634 1 271 . 1 1 51 51 CYS HB3 H 1 5.17 0.01 . 2 . . . . . . . . 6634 1 272 . 1 1 52 52 HIS H H 1 12.61 0.01 . 1 . . . . . . . . 6634 1 273 . 1 1 52 52 HIS HA H 1 10.81 0.01 . 1 . . . . . . . . 6634 1 274 . 1 1 52 52 HIS HB2 H 1 9.29 0.01 . 2 . . . . . . . . 6634 1 275 . 1 1 52 52 HIS HB3 H 1 16.07 0.01 . 2 . . . . . . . . 6634 1 276 . 1 1 52 52 HIS HD1 H 1 12.86 0.01 . 1 . . . . . . . . 6634 1 277 . 1 1 53 53 ASP H H 1 9.63 0.01 . 1 . . . . . . . . 6634 1 278 . 1 1 53 53 ASP HA H 1 5.77 0.01 . 1 . . . . . . . . 6634 1 279 . 1 1 53 53 ASP HB2 H 1 3.75 0.01 . 2 . . . . . . . . 6634 1 280 . 1 1 53 53 ASP HB3 H 1 3.38 0.01 . 2 . . . . . . . . 6634 1 281 . 1 1 54 54 SER H H 1 9.85 0.01 . 1 . . . . . . . . 6634 1 282 . 1 1 54 54 SER HA H 1 5.57 0.01 . 1 . . . . . . . . 6634 1 283 . 1 1 54 54 SER HB2 H 1 4.56 0.01 . 2 . . . . . . . . 6634 1 284 . 1 1 54 54 SER HB3 H 1 5.12 0.01 . 2 . . . . . . . . 6634 1 285 . 1 1 55 55 MET H H 1 9.73 0.01 . 1 . . . . . . . . 6634 1 286 . 1 1 55 55 MET HA H 1 5.70 0.01 . 1 . . . . . . . . 6634 1 287 . 1 1 55 55 MET HB2 H 1 2.44 0.01 . 2 . . . . . . . . 6634 1 288 . 1 1 55 55 MET HB3 H 1 2.86 0.01 . 2 . . . . . . . . 6634 1 289 . 1 1 55 55 MET HG2 H 1 3.39 0.01 . 2 . . . . . . . . 6634 1 290 . 1 1 55 55 MET HG3 H 1 2.91 0.01 . 2 . . . . . . . . 6634 1 291 . 1 1 55 55 MET HE1 H 1 2.19 0.01 . 1 . . . . . . . . 6634 1 292 . 1 1 55 55 MET HE2 H 1 2.19 0.01 . 1 . . . . . . . . 6634 1 293 . 1 1 55 55 MET HE3 H 1 2.19 0.01 . 1 . . . . . . . . 6634 1 294 . 1 1 56 56 ASP H H 1 7.73 0.01 . 1 . . . . . . . . 6634 1 295 . 1 1 56 56 ASP HA H 1 5.11 0.01 . 1 . . . . . . . . 6634 1 296 . 1 1 56 56 ASP HB2 H 1 3.09 0.01 . 2 . . . . . . . . 6634 1 297 . 1 1 56 56 ASP HB3 H 1 3.27 0.01 . 2 . . . . . . . . 6634 1 298 . 1 1 57 57 LYS H H 1 9.17 0.01 . 1 . . . . . . . . 6634 1 299 . 1 1 57 57 LYS HA H 1 4.89 0.01 . 1 . . . . . . . . 6634 1 300 . 1 1 57 57 LYS HB2 H 1 1.74 0.01 . 2 . . . . . . . . 6634 1 301 . 1 1 57 57 LYS HB3 H 1 1.86 0.01 . 2 . . . . . . . . 6634 1 302 . 1 1 57 57 LYS HG2 H 1 1.33 0.01 . 2 . . . . . . . . 6634 1 303 . 1 1 57 57 LYS HD2 H 1 1.08 0.01 . 2 . . . . . . . . 6634 1 304 . 1 1 57 57 LYS HE2 H 1 2.58 0.01 . 2 . . . . . . . . 6634 1 305 . 1 1 58 58 LYS H H 1 8.72 0.01 . 1 . . . . . . . . 6634 1 306 . 1 1 58 58 LYS HA H 1 4.47 0.01 . 1 . . . . . . . . 6634 1 307 . 1 1 58 58 LYS HB2 H 1 2.06 0.01 . 2 . . . . . . . . 6634 1 308 . 1 1 58 58 LYS HG2 H 1 1.52 0.01 . 2 . . . . . . . . 6634 1 309 . 1 1 58 58 LYS HD2 H 1 1.76 0.01 . 2 . . . . . . . . 6634 1 310 . 1 1 58 58 LYS HE2 H 1 3.07 0.01 . 2 . . . . . . . . 6634 1 311 . 1 1 59 59 ASP H H 1 8.29 0.01 . 1 . . . . . . . . 6634 1 312 . 1 1 59 59 ASP HA H 1 4.77 0.01 . 1 . . . . . . . . 6634 1 313 . 1 1 59 59 ASP HB2 H 1 3.17 0.01 . 2 . . . . . . . . 6634 1 314 . 1 1 59 59 ASP HB3 H 1 3.99 0.01 . 2 . . . . . . . . 6634 1 315 . 1 1 60 60 LYS H H 1 9.10 0.01 . 1 . . . . . . . . 6634 1 316 . 1 1 60 60 LYS HA H 1 4.60 0.01 . 1 . . . . . . . . 6634 1 317 . 1 1 60 60 LYS HB2 H 1 1.83 0.01 . 2 . . . . . . . . 6634 1 318 . 1 1 60 60 LYS HB3 H 1 2.15 0.01 . 2 . . . . . . . . 6634 1 319 . 1 1 60 60 LYS HG2 H 1 1.81 0.01 . 2 . . . . . . . . 6634 1 320 . 1 1 60 60 LYS HD2 H 1 2.04 0.01 . 2 . . . . . . . . 6634 1 321 . 1 1 60 60 LYS HE2 H 1 3.40 0.01 . 2 . . . . . . . . 6634 1 322 . 1 1 61 61 SER H H 1 9.08 0.01 . 1 . . . . . . . . 6634 1 323 . 1 1 61 61 SER HA H 1 4.48 0.01 . 1 . . . . . . . . 6634 1 324 . 1 1 61 61 SER HB2 H 1 4.28 0.01 . 2 . . . . . . . . 6634 1 325 . 1 1 62 62 ALA H H 1 8.45 0.01 . 1 . . . . . . . . 6634 1 326 . 1 1 62 62 ALA HA H 1 4.20 0.01 . 1 . . . . . . . . 6634 1 327 . 1 1 62 62 ALA HB1 H 1 -0.44 0.01 . 1 . . . . . . . . 6634 1 328 . 1 1 62 62 ALA HB2 H 1 -0.44 0.01 . 1 . . . . . . . . 6634 1 329 . 1 1 62 62 ALA HB3 H 1 -0.44 0.01 . 1 . . . . . . . . 6634 1 330 . 1 1 63 63 LYS H H 1 8.31 0.01 . 1 . . . . . . . . 6634 1 331 . 1 1 63 63 LYS HA H 1 6.94 0.01 . 1 . . . . . . . . 6634 1 332 . 1 1 63 63 LYS HB2 H 1 2.74 0.01 . 2 . . . . . . . . 6634 1 333 . 1 1 63 63 LYS HB3 H 1 3.09 0.01 . 2 . . . . . . . . 6634 1 334 . 1 1 63 63 LYS HG2 H 1 2.12 0.01 . 2 . . . . . . . . 6634 1 335 . 1 1 63 63 LYS HG3 H 1 2.02 0.01 . 2 . . . . . . . . 6634 1 336 . 1 1 63 63 LYS HD2 H 1 3.23 0.01 . 2 . . . . . . . . 6634 1 337 . 1 1 63 63 LYS HD3 H 1 3.35 0.01 . 2 . . . . . . . . 6634 1 338 . 1 1 64 64 GLY H H 1 9.72 0.01 . 1 . . . . . . . . 6634 1 339 . 1 1 64 64 GLY HA2 H 1 5.70 0.01 . 2 . . . . . . . . 6634 1 340 . 1 1 64 64 GLY HA3 H 1 5.31 0.01 . 2 . . . . . . . . 6634 1 341 . 1 1 65 65 TYR H H 1 10.30 0.01 . 1 . . . . . . . . 6634 1 342 . 1 1 65 65 TYR HA H 1 6.61 0.01 . 1 . . . . . . . . 6634 1 343 . 1 1 65 65 TYR HB2 H 1 4.95 0.01 . 2 . . . . . . . . 6634 1 344 . 1 1 65 65 TYR HB3 H 1 4.17 0.01 . 2 . . . . . . . . 6634 1 345 . 1 1 65 65 TYR HD1 H 1 8.28 0.01 . 1 . . . . . . . . 6634 1 346 . 1 1 65 65 TYR HE1 H 1 6.37 0.01 . 1 . . . . . . . . 6634 1 347 . 1 1 65 65 TYR HE2 H 1 6.37 0.01 . 1 . . . . . . . . 6634 1 348 . 1 1 65 65 TYR HD2 H 1 8.28 0.01 . 1 . . . . . . . . 6634 1 349 . 1 1 66 66 TYR H H 1 11.25 0.01 . 1 . . . . . . . . 6634 1 350 . 1 1 66 66 TYR HA H 1 6.44 0.01 . 1 . . . . . . . . 6634 1 351 . 1 1 66 66 TYR HB2 H 1 4.73 0.01 . 2 . . . . . . . . 6634 1 352 . 1 1 66 66 TYR HB3 H 1 4.93 0.01 . 2 . . . . . . . . 6634 1 353 . 1 1 66 66 TYR HD1 H 1 8.92 0.01 . 1 . . . . . . . . 6634 1 354 . 1 1 66 66 TYR HE1 H 1 6.02 0.01 . 1 . . . . . . . . 6634 1 355 . 1 1 66 66 TYR HE2 H 1 6.02 0.01 . 1 . . . . . . . . 6634 1 356 . 1 1 66 66 TYR HD2 H 1 8.92 0.01 . 1 . . . . . . . . 6634 1 357 . 1 1 67 67 HIS H H 1 10.68 0.01 . 1 . . . . . . . . 6634 1 358 . 1 1 67 67 HIS HA H 1 6.02 0.01 . 1 . . . . . . . . 6634 1 359 . 1 1 67 67 HIS HB2 H 1 4.77 0.01 . 2 . . . . . . . . 6634 1 360 . 1 1 67 67 HIS HB3 H 1 5.14 0.01 . 2 . . . . . . . . 6634 1 361 . 1 1 67 67 HIS HD2 H 1 8.21 0.01 . 1 . . . . . . . . 6634 1 362 . 1 1 67 67 HIS HE1 H 1 8.80 0.01 . 1 . . . . . . . . 6634 1 363 . 1 1 68 68 VAL H H 1 9.60 0.01 . 1 . . . . . . . . 6634 1 364 . 1 1 68 68 VAL HA H 1 3.90 0.01 . 1 . . . . . . . . 6634 1 365 . 1 1 68 68 VAL HB H 1 0.99 0.01 . 1 . . . . . . . . 6634 1 366 . 1 1 68 68 VAL HG11 H 1 4.20 0.01 . 2 . . . . . . . . 6634 1 367 . 1 1 68 68 VAL HG12 H 1 4.20 0.01 . 2 . . . . . . . . 6634 1 368 . 1 1 68 68 VAL HG13 H 1 4.20 0.01 . 2 . . . . . . . . 6634 1 369 . 1 1 68 68 VAL HG21 H 1 2.69 0.01 . 2 . . . . . . . . 6634 1 370 . 1 1 68 68 VAL HG22 H 1 2.69 0.01 . 2 . . . . . . . . 6634 1 371 . 1 1 68 68 VAL HG23 H 1 2.69 0.01 . 2 . . . . . . . . 6634 1 372 . 1 1 69 69 MET H H 1 8.04 0.01 . 1 . . . . . . . . 6634 1 373 . 1 1 69 69 MET HA H 1 3.20 0.01 . 1 . . . . . . . . 6634 1 374 . 1 1 69 69 MET HB2 H 1 0.20 0.01 . 2 . . . . . . . . 6634 1 375 . 1 1 69 69 MET HB3 H 1 -1.54 0.01 . 2 . . . . . . . . 6634 1 376 . 1 1 69 69 MET HG2 H 1 2.30 0.01 . 2 . . . . . . . . 6634 1 377 . 1 1 69 69 MET HG3 H 1 2.85 0.01 . 2 . . . . . . . . 6634 1 378 . 1 1 69 69 MET HE1 H 1 -0.40 0.01 . 1 . . . . . . . . 6634 1 379 . 1 1 69 69 MET HE2 H 1 -0.40 0.01 . 1 . . . . . . . . 6634 1 380 . 1 1 69 69 MET HE3 H 1 -0.40 0.01 . 1 . . . . . . . . 6634 1 381 . 1 1 70 70 HIS H H 1 9.68 0.01 . 1 . . . . . . . . 6634 1 382 . 1 1 70 70 HIS HA H 1 6.90 0.01 . 1 . . . . . . . . 6634 1 383 . 1 1 70 70 HIS HB2 H 1 8.71 0.01 . 2 . . . . . . . . 6634 1 384 . 1 1 70 70 HIS HB3 H 1 8.85 0.01 . 2 . . . . . . . . 6634 1 385 . 1 1 71 71 ASP H H 1 9.24 0.01 . 1 . . . . . . . . 6634 1 386 . 1 1 71 71 ASP HA H 1 5.72 0.01 . 1 . . . . . . . . 6634 1 387 . 1 1 71 71 ASP HB2 H 1 3.34 0.01 . 2 . . . . . . . . 6634 1 388 . 1 1 72 72 LYS H H 1 8.88 0.01 . 1 . . . . . . . . 6634 1 389 . 1 1 73 73 ASN HA H 1 4.54 0.01 . 1 . . . . . . . . 6634 1 390 . 1 1 73 73 ASN HB2 H 1 2.92 0.01 . 2 . . . . . . . . 6634 1 391 . 1 1 73 73 ASN HD21 H 1 7.63 0.01 . 2 . . . . . . . . 6634 1 392 . 1 1 73 73 ASN HD22 H 1 6.87 0.01 . 2 . . . . . . . . 6634 1 393 . 1 1 74 74 THR H H 1 7.06 0.01 . 1 . . . . . . . . 6634 1 394 . 1 1 74 74 THR HA H 1 4.09 0.01 . 1 . . . . . . . . 6634 1 395 . 1 1 74 74 THR HB H 1 3.98 0.01 . 1 . . . . . . . . 6634 1 396 . 1 1 74 74 THR HG21 H 1 0.69 0.01 . 1 . . . . . . . . 6634 1 397 . 1 1 74 74 THR HG22 H 1 0.69 0.01 . 1 . . . . . . . . 6634 1 398 . 1 1 74 74 THR HG23 H 1 0.69 0.01 . 1 . . . . . . . . 6634 1 399 . 1 1 74 74 THR HG1 H 1 5.15 0.01 . 1 . . . . . . . . 6634 1 400 . 1 1 75 75 LYS H H 1 8.87 0.01 . 1 . . . . . . . . 6634 1 401 . 1 1 75 75 LYS HA H 1 3.57 0.01 . 1 . . . . . . . . 6634 1 402 . 1 1 75 75 LYS HB2 H 1 1.26 0.01 . 2 . . . . . . . . 6634 1 403 . 1 1 75 75 LYS HB3 H 1 0.83 0.01 . 2 . . . . . . . . 6634 1 404 . 1 1 75 75 LYS HG2 H 1 0.47 0.01 . 2 . . . . . . . . 6634 1 405 . 1 1 75 75 LYS HD2 H 1 0.95 0.01 . 2 . . . . . . . . 6634 1 406 . 1 1 75 75 LYS HE2 H 1 2.75 0.01 . 2 . . . . . . . . 6634 1 407 . 1 1 76 76 PHE H H 1 6.18 0.01 . 1 . . . . . . . . 6634 1 408 . 1 1 76 76 PHE HA H 1 4.92 0.01 . 1 . . . . . . . . 6634 1 409 . 1 1 76 76 PHE HB2 H 1 2.22 0.01 . 2 . . . . . . . . 6634 1 410 . 1 1 76 76 PHE HB3 H 1 3.72 0.01 . 2 . . . . . . . . 6634 1 411 . 1 1 76 76 PHE HD1 H 1 8.43 0.01 . 1 . . . . . . . . 6634 1 412 . 1 1 76 76 PHE HE1 H 1 8.80 0.01 . 1 . . . . . . . . 6634 1 413 . 1 1 76 76 PHE HZ H 1 9.26 0.01 . 1 . . . . . . . . 6634 1 414 . 1 1 76 76 PHE HE2 H 1 8.80 0.01 . 1 . . . . . . . . 6634 1 415 . 1 1 76 76 PHE HD2 H 1 8.43 0.01 . 1 . . . . . . . . 6634 1 416 . 1 1 77 77 LYS H H 1 8.26 0.01 . 1 . . . . . . . . 6634 1 417 . 1 1 77 77 LYS HA H 1 3.24 0.01 . 1 . . . . . . . . 6634 1 418 . 1 1 77 77 LYS HB2 H 1 0.24 0.01 . 2 . . . . . . . . 6634 1 419 . 1 1 77 77 LYS HB3 H 1 -0.01 0.01 . 2 . . . . . . . . 6634 1 420 . 1 1 77 77 LYS HG2 H 1 0.82 0.01 . 2 . . . . . . . . 6634 1 421 . 1 1 77 77 LYS HD2 H 1 0.65 0.01 . 2 . . . . . . . . 6634 1 422 . 1 1 77 77 LYS HD3 H 1 0.85 0.01 . 2 . . . . . . . . 6634 1 423 . 1 1 77 77 LYS HE2 H 1 2.59 0.01 . 2 . . . . . . . . 6634 1 424 . 1 1 78 78 SER H H 1 7.36 0.01 . 1 . . . . . . . . 6634 1 425 . 1 1 78 78 SER HA H 1 2.34 0.01 . 1 . . . . . . . . 6634 1 426 . 1 1 78 78 SER HB2 H 1 5.05 0.01 . 2 . . . . . . . . 6634 1 427 . 1 1 78 78 SER HB3 H 1 2.96 0.01 . 2 . . . . . . . . 6634 1 428 . 1 1 79 79 CYS HA H 1 -2.67 0.01 . 1 . . . . . . . . 6634 1 429 . 1 1 79 79 CYS HB2 H 1 0.55 0.01 . 2 . . . . . . . . 6634 1 430 . 1 1 80 80 VAL H H 1 6.50 0.01 . 1 . . . . . . . . 6634 1 431 . 1 1 80 80 VAL HA H 1 4.46 0.01 . 1 . . . . . . . . 6634 1 432 . 1 1 80 80 VAL HB H 1 2.99 0.01 . 1 . . . . . . . . 6634 1 433 . 1 1 80 80 VAL HG11 H 1 1.73 0.01 . 2 . . . . . . . . 6634 1 434 . 1 1 80 80 VAL HG12 H 1 1.73 0.01 . 2 . . . . . . . . 6634 1 435 . 1 1 80 80 VAL HG13 H 1 1.73 0.01 . 2 . . . . . . . . 6634 1 436 . 1 1 80 80 VAL HG21 H 1 2.18 0.01 . 2 . . . . . . . . 6634 1 437 . 1 1 80 80 VAL HG22 H 1 2.18 0.01 . 2 . . . . . . . . 6634 1 438 . 1 1 80 80 VAL HG23 H 1 2.18 0.01 . 2 . . . . . . . . 6634 1 439 . 1 1 81 81 GLY H H 1 7.87 0.01 . 1 . . . . . . . . 6634 1 440 . 1 1 81 81 GLY HA2 H 1 3.45 0.01 . 2 . . . . . . . . 6634 1 441 . 1 1 81 81 GLY HA3 H 1 3.97 0.01 . 2 . . . . . . . . 6634 1 442 . 1 1 82 82 CYS H H 1 7.32 0.01 . 1 . . . . . . . . 6634 1 443 . 1 1 82 82 CYS HA H 1 3.56 0.01 . 1 . . . . . . . . 6634 1 444 . 1 1 82 82 CYS HB2 H 1 0.19 0.01 . 2 . . . . . . . . 6634 1 445 . 1 1 82 82 CYS HB3 H 1 -1.52 0.01 . 2 . . . . . . . . 6634 1 446 . 1 1 83 83 HIS H H 1 8.55 0.01 . 1 . . . . . . . . 6634 1 447 . 1 1 83 83 HIS HA H 1 6.70 0.01 . 1 . . . . . . . . 6634 1 448 . 1 1 83 83 HIS HB2 H 1 19.73 0.01 . 2 . . . . . . . . 6634 1 449 . 1 1 83 83 HIS HB3 H 1 14.42 0.01 . 2 . . . . . . . . 6634 1 450 . 1 1 84 84 VAL H H 1 9.51 0.01 . 1 . . . . . . . . 6634 1 451 . 1 1 84 84 VAL HA H 1 4.22 0.01 . 1 . . . . . . . . 6634 1 452 . 1 1 84 84 VAL HB H 1 2.51 0.01 . 1 . . . . . . . . 6634 1 453 . 1 1 84 84 VAL HG11 H 1 1.24 0.01 . 2 . . . . . . . . 6634 1 454 . 1 1 84 84 VAL HG12 H 1 1.24 0.01 . 2 . . . . . . . . 6634 1 455 . 1 1 84 84 VAL HG13 H 1 1.24 0.01 . 2 . . . . . . . . 6634 1 456 . 1 1 84 84 VAL HG21 H 1 1.60 0.01 . 2 . . . . . . . . 6634 1 457 . 1 1 84 84 VAL HG22 H 1 1.60 0.01 . 2 . . . . . . . . 6634 1 458 . 1 1 84 84 VAL HG23 H 1 1.60 0.01 . 2 . . . . . . . . 6634 1 459 . 1 1 85 85 GLU H H 1 7.33 0.01 . 1 . . . . . . . . 6634 1 460 . 1 1 85 85 GLU HA H 1 4.24 0.01 . 1 . . . . . . . . 6634 1 461 . 1 1 85 85 GLU HB2 H 1 2.24 0.01 . 2 . . . . . . . . 6634 1 462 . 1 1 85 85 GLU HB3 H 1 2.12 0.01 . 2 . . . . . . . . 6634 1 463 . 1 1 85 85 GLU HG2 H 1 2.41 0.01 . 2 . . . . . . . . 6634 1 464 . 1 1 86 86 VAL H H 1 8.35 0.01 . 1 . . . . . . . . 6634 1 465 . 1 1 86 86 VAL HA H 1 3.85 0.01 . 1 . . . . . . . . 6634 1 466 . 1 1 86 86 VAL HB H 1 2.80 0.01 . 1 . . . . . . . . 6634 1 467 . 1 1 86 86 VAL HG11 H 1 1.14 0.01 . 2 . . . . . . . . 6634 1 468 . 1 1 86 86 VAL HG12 H 1 1.14 0.01 . 2 . . . . . . . . 6634 1 469 . 1 1 86 86 VAL HG13 H 1 1.14 0.01 . 2 . . . . . . . . 6634 1 470 . 1 1 86 86 VAL HG21 H 1 1.44 0.01 . 2 . . . . . . . . 6634 1 471 . 1 1 86 86 VAL HG22 H 1 1.44 0.01 . 2 . . . . . . . . 6634 1 472 . 1 1 86 86 VAL HG23 H 1 1.44 0.01 . 2 . . . . . . . . 6634 1 473 . 1 1 87 87 ALA H H 1 9.04 0.01 . 1 . . . . . . . . 6634 1 474 . 1 1 87 87 ALA HA H 1 4.08 0.01 . 1 . . . . . . . . 6634 1 475 . 1 1 87 87 ALA HB1 H 1 1.71 0.01 . 1 . . . . . . . . 6634 1 476 . 1 1 87 87 ALA HB2 H 1 1.71 0.01 . 1 . . . . . . . . 6634 1 477 . 1 1 87 87 ALA HB3 H 1 1.71 0.01 . 1 . . . . . . . . 6634 1 478 . 1 1 88 88 GLY H H 1 7.48 0.01 . 1 . . . . . . . . 6634 1 479 . 1 1 88 88 GLY HA2 H 1 3.92 0.01 . 2 . . . . . . . . 6634 1 480 . 1 1 89 89 ALA H H 1 8.73 0.01 . 1 . . . . . . . . 6634 1 481 . 1 1 89 89 ALA HA H 1 4.47 0.01 . 1 . . . . . . . . 6634 1 482 . 1 1 89 89 ALA HB1 H 1 1.51 0.01 . 1 . . . . . . . . 6634 1 483 . 1 1 89 89 ALA HB2 H 1 1.51 0.01 . 1 . . . . . . . . 6634 1 484 . 1 1 89 89 ALA HB3 H 1 1.51 0.01 . 1 . . . . . . . . 6634 1 485 . 1 1 90 90 ASP H H 1 7.76 0.01 . 1 . . . . . . . . 6634 1 486 . 1 1 90 90 ASP HA H 1 4.58 0.01 . 1 . . . . . . . . 6634 1 487 . 1 1 90 90 ASP HB2 H 1 2.65 0.01 . 2 . . . . . . . . 6634 1 488 . 1 1 90 90 ASP HB3 H 1 3.19 0.01 . 2 . . . . . . . . 6634 1 489 . 1 1 91 91 ALA H H 1 8.87 0.01 . 1 . . . . . . . . 6634 1 490 . 1 1 91 91 ALA HA H 1 3.99 0.01 . 1 . . . . . . . . 6634 1 491 . 1 1 91 91 ALA HB1 H 1 1.53 0.01 . 1 . . . . . . . . 6634 1 492 . 1 1 91 91 ALA HB2 H 1 1.53 0.01 . 1 . . . . . . . . 6634 1 493 . 1 1 91 91 ALA HB3 H 1 1.53 0.01 . 1 . . . . . . . . 6634 1 494 . 1 1 92 92 ALA H H 1 8.20 0.01 . 1 . . . . . . . . 6634 1 495 . 1 1 92 92 ALA HA H 1 4.16 0.01 . 1 . . . . . . . . 6634 1 496 . 1 1 92 92 ALA HB1 H 1 1.46 0.01 . 1 . . . . . . . . 6634 1 497 . 1 1 92 92 ALA HB2 H 1 1.46 0.01 . 1 . . . . . . . . 6634 1 498 . 1 1 92 92 ALA HB3 H 1 1.46 0.01 . 1 . . . . . . . . 6634 1 499 . 1 1 93 93 LYS H H 1 8.14 0.01 . 1 . . . . . . . . 6634 1 500 . 1 1 93 93 LYS HA H 1 4.03 0.01 . 1 . . . . . . . . 6634 1 501 . 1 1 93 93 LYS HB2 H 1 2.02 0.01 . 2 . . . . . . . . 6634 1 502 . 1 1 93 93 LYS HB3 H 1 1.69 0.01 . 2 . . . . . . . . 6634 1 503 . 1 1 93 93 LYS HG2 H 1 1.30 0.01 . 2 . . . . . . . . 6634 1 504 . 1 1 93 93 LYS HD2 H 1 1.52 0.01 . 2 . . . . . . . . 6634 1 505 . 1 1 93 93 LYS HE2 H 1 2.75 0.01 . 2 . . . . . . . . 6634 1 506 . 1 1 94 94 LYS H H 1 8.92 0.01 . 1 . . . . . . . . 6634 1 507 . 1 1 94 94 LYS HA H 1 4.06 0.01 . 1 . . . . . . . . 6634 1 508 . 1 1 94 94 LYS HB2 H 1 2.00 0.01 . 2 . . . . . . . . 6634 1 509 . 1 1 94 94 LYS HG2 H 1 1.54 0.01 . 2 . . . . . . . . 6634 1 510 . 1 1 94 94 LYS HD2 H 1 1.78 0.01 . 2 . . . . . . . . 6634 1 511 . 1 1 94 94 LYS HE2 H 1 3.11 0.01 . 2 . . . . . . . . 6634 1 512 . 1 1 95 95 LYS H H 1 7.94 0.01 . 1 . . . . . . . . 6634 1 513 . 1 1 95 95 LYS HA H 1 4.21 0.01 . 1 . . . . . . . . 6634 1 514 . 1 1 95 95 LYS HB2 H 1 2.11 0.01 . 2 . . . . . . . . 6634 1 515 . 1 1 95 95 LYS HB3 H 1 2.04 0.01 . 2 . . . . . . . . 6634 1 516 . 1 1 95 95 LYS HG2 H 1 1.71 0.01 . 2 . . . . . . . . 6634 1 517 . 1 1 95 95 LYS HG3 H 1 1.58 0.01 . 2 . . . . . . . . 6634 1 518 . 1 1 96 96 ASP H H 1 7.98 0.01 . 1 . . . . . . . . 6634 1 519 . 1 1 96 96 ASP HA H 1 4.51 0.01 . 1 . . . . . . . . 6634 1 520 . 1 1 96 96 ASP HB2 H 1 2.49 0.01 . 2 . . . . . . . . 6634 1 521 . 1 1 96 96 ASP HB3 H 1 1.84 0.01 . 2 . . . . . . . . 6634 1 522 . 1 1 97 97 LEU H H 1 8.95 0.01 . 1 . . . . . . . . 6634 1 523 . 1 1 97 97 LEU HA H 1 5.16 0.01 . 1 . . . . . . . . 6634 1 524 . 1 1 97 97 LEU HB2 H 1 2.93 0.01 . 2 . . . . . . . . 6634 1 525 . 1 1 97 97 LEU HB3 H 1 3.52 0.01 . 2 . . . . . . . . 6634 1 526 . 1 1 97 97 LEU HG H 1 1.40 0.01 . 1 . . . . . . . . 6634 1 527 . 1 1 97 97 LEU HD11 H 1 0.49 0.01 . 2 . . . . . . . . 6634 1 528 . 1 1 97 97 LEU HD12 H 1 0.49 0.01 . 2 . . . . . . . . 6634 1 529 . 1 1 97 97 LEU HD13 H 1 0.49 0.01 . 2 . . . . . . . . 6634 1 530 . 1 1 97 97 LEU HD21 H 1 -2.24 0.01 . 2 . . . . . . . . 6634 1 531 . 1 1 97 97 LEU HD22 H 1 -2.24 0.01 . 2 . . . . . . . . 6634 1 532 . 1 1 97 97 LEU HD23 H 1 -2.24 0.01 . 2 . . . . . . . . 6634 1 533 . 1 1 98 98 THR H H 1 8.97 0.01 . 1 . . . . . . . . 6634 1 534 . 1 1 98 98 THR HA H 1 6.28 0.01 . 1 . . . . . . . . 6634 1 535 . 1 1 98 98 THR HB H 1 5.18 0.01 . 1 . . . . . . . . 6634 1 536 . 1 1 98 98 THR HG21 H 1 2.23 0.01 . 1 . . . . . . . . 6634 1 537 . 1 1 98 98 THR HG22 H 1 2.23 0.01 . 1 . . . . . . . . 6634 1 538 . 1 1 98 98 THR HG23 H 1 2.23 0.01 . 1 . . . . . . . . 6634 1 539 . 1 1 99 99 GLY H H 1 8.01 0.01 . 1 . . . . . . . . 6634 1 540 . 1 1 99 99 GLY HA2 H 1 4.51 0.01 . 2 . . . . . . . . 6634 1 541 . 1 1 99 99 GLY HA3 H 1 4.71 0.01 . 2 . . . . . . . . 6634 1 542 . 1 1 100 100 CYS H H 1 8.65 0.01 . 1 . . . . . . . . 6634 1 543 . 1 1 100 100 CYS HA H 1 3.11 0.01 . 1 . . . . . . . . 6634 1 544 . 1 1 100 100 CYS HB2 H 1 1.57 0.01 . 2 . . . . . . . . 6634 1 545 . 1 1 100 100 CYS HB3 H 1 -0.12 0.01 . 2 . . . . . . . . 6634 1 546 . 1 1 101 101 LYS H H 1 7.51 0.01 . 1 . . . . . . . . 6634 1 547 . 1 1 101 101 LYS HA H 1 5.28 0.01 . 1 . . . . . . . . 6634 1 548 . 1 1 101 101 LYS HB2 H 1 1.89 0.01 . 2 . . . . . . . . 6634 1 549 . 1 1 101 101 LYS HB3 H 1 1.58 0.01 . 2 . . . . . . . . 6634 1 550 . 1 1 101 101 LYS HG2 H 1 1.15 0.01 . 2 . . . . . . . . 6634 1 551 . 1 1 101 101 LYS HD2 H 1 1.70 0.01 . 2 . . . . . . . . 6634 1 552 . 1 1 101 101 LYS HE2 H 1 2.85 0.01 . 2 . . . . . . . . 6634 1 553 . 1 1 101 101 LYS HE3 H 1 2.73 0.01 . 2 . . . . . . . . 6634 1 554 . 1 1 102 102 LYS H H 1 9.51 0.01 . 1 . . . . . . . . 6634 1 555 . 1 1 102 102 LYS HA H 1 4.54 0.01 . 1 . . . . . . . . 6634 1 556 . 1 1 102 102 LYS HB2 H 1 2.18 0.01 . 2 . . . . . . . . 6634 1 557 . 1 1 102 102 LYS HG2 H 1 1.61 0.01 . 2 . . . . . . . . 6634 1 558 . 1 1 102 102 LYS HD2 H 1 1.91 0.01 . 2 . . . . . . . . 6634 1 559 . 1 1 103 103 SER H H 1 9.59 0.01 . 1 . . . . . . . . 6634 1 560 . 1 1 103 103 SER HA H 1 5.53 0.01 . 1 . . . . . . . . 6634 1 561 . 1 1 103 103 SER HB2 H 1 4.39 0.01 . 2 . . . . . . . . 6634 1 562 . 1 1 103 103 SER HB3 H 1 5.01 0.01 . 2 . . . . . . . . 6634 1 563 . 1 1 103 103 SER HG H 1 6.18 0.01 . 1 . . . . . . . . 6634 1 564 . 1 1 104 104 LYS H H 1 9.59 0.01 . 1 . . . . . . . . 6634 1 565 . 1 1 104 104 LYS HA H 1 4.02 0.01 . 1 . . . . . . . . 6634 1 566 . 1 1 104 104 LYS HB2 H 1 0.41 0.01 . 2 . . . . . . . . 6634 1 567 . 1 1 104 104 LYS HG2 H 1 0.65 0.01 . 2 . . . . . . . . 6634 1 568 . 1 1 104 104 LYS HD2 H 1 0.79 0.01 . 2 . . . . . . . . 6634 1 569 . 1 1 104 104 LYS HD3 H 1 0.46 0.01 . 2 . . . . . . . . 6634 1 570 . 1 1 104 104 LYS HE2 H 1 2.15 0.01 . 2 . . . . . . . . 6634 1 571 . 1 1 105 105 CYS H H 1 7.77 0.01 . 1 . . . . . . . . 6634 1 572 . 1 1 105 105 CYS HA H 1 4.98 0.01 . 1 . . . . . . . . 6634 1 573 . 1 1 105 105 CYS HB2 H 1 4.36 0.01 . 2 . . . . . . . . 6634 1 574 . 1 1 106 106 HIS H H 1 9.50 0.01 . 1 . . . . . . . . 6634 1 575 . 1 1 106 106 HIS HA H 1 8.65 0.01 . 1 . . . . . . . . 6634 1 576 . 1 1 106 106 HIS HB2 H 1 7.56 0.01 . 2 . . . . . . . . 6634 1 577 . 1 1 106 106 HIS HB3 H 1 18.47 0.01 . 2 . . . . . . . . 6634 1 578 . 1 1 107 107 GLU H H 1 9.97 0.01 . 1 . . . . . . . . 6634 1 579 . 1 1 107 107 GLU HA H 1 4.84 0.01 . 1 . . . . . . . . 6634 1 580 . 1 1 107 107 GLU HB2 H 1 2.58 0.01 . 2 . . . . . . . . 6634 1 581 . 1 1 107 107 GLU HG2 H 1 2.76 0.01 . 2 . . . . . . . . 6634 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 6634 _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 . 6634 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 -3.16 0.01 . 1 . . . . . . . . 6634 2 2 . 2 2 1 1 HEC HBC H 1 -2.36 0.01 . 1 . . . . . . . . 6634 2 3 . 2 2 1 1 HEC HMC H 1 9.66 0.01 . 1 . . . . . . . . 6634 2 4 . 2 2 1 1 HEC HHD H 1 -6.20 0.01 . 1 . . . . . . . . 6634 2 5 . 2 2 1 1 HEC HMD H 1 18.14 0.01 . 1 . . . . . . . . 6634 2 6 . 2 2 1 1 HEC HAD1 H 1 -0.05 0.01 . 2 . . . . . . . . 6634 2 7 . 2 2 1 1 HEC HAD2 H 1 -3.39 0.01 . 2 . . . . . . . . 6634 2 8 . 2 2 1 1 HEC HBD1 H 1 1.40 0.01 . 2 . . . . . . . . 6634 2 9 . 2 2 1 1 HEC HBD2 H 1 0.47 0.01 . 2 . . . . . . . . 6634 2 10 . 2 2 1 1 HEC HHA H 1 11.74 0.01 . 1 . . . . . . . . 6634 2 11 . 2 2 1 1 HEC HAA1 H 1 5.46 0.01 . 2 . . . . . . . . 6634 2 12 . 2 2 1 1 HEC HBA1 H 1 2.74 0.01 . 2 . . . . . . . . 6634 2 13 . 2 2 1 1 HEC HBA2 H 1 2.45 0.01 . 2 . . . . . . . . 6634 2 14 . 2 2 1 1 HEC HMA H 1 29.28 0.01 . 1 . . . . . . . . 6634 2 15 . 2 2 1 1 HEC HHB H 1 -3.42 0.01 . 1 . . . . . . . . 6634 2 16 . 2 2 1 1 HEC HMB H 1 18.47 0.01 . 1 . . . . . . . . 6634 2 17 . 2 2 1 1 HEC HAB H 1 2.93 0.01 . 1 . . . . . . . . 6634 2 18 . 2 2 1 1 HEC HBB H 1 0.71 0.01 . 1 . . . . . . . . 6634 2 19 . 2 2 1 1 HEC HHC H 1 12.52 0.01 . 1 . . . . . . . . 6634 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 6634 _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 . 6634 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 2.13 0.01 . 1 . . . . . . . . 6634 3 2 . 3 2 1 1 HEC HBC H 1 2.27 0.01 . 1 . . . . . . . . 6634 3 3 . 3 2 1 1 HEC HMC H 1 22.08 0.01 . 1 . . . . . . . . 6634 3 4 . 3 2 1 1 HEC HHD H 1 1.07 0.01 . 1 . . . . . . . . 6634 3 5 . 3 2 1 1 HEC HMD H 1 5.16 0.01 . 1 . . . . . . . . 6634 3 6 . 3 2 1 1 HEC HAD1 H 1 1.45 0.01 . 2 . . . . . . . . 6634 3 7 . 3 2 1 1 HEC HAD2 H 1 -1.14 0.01 . 2 . . . . . . . . 6634 3 8 . 3 2 1 1 HEC HBD1 H 1 -0.90 0.01 . 2 . . . . . . . . 6634 3 9 . 3 2 1 1 HEC HBD2 H 1 -0.94 0.01 . 2 . . . . . . . . 6634 3 10 . 3 2 1 1 HEC HHA H 1 2.18 0.01 . 1 . . . . . . . . 6634 3 11 . 3 2 1 1 HEC HAA1 H 1 12.58 0.01 . 2 . . . . . . . . 6634 3 12 . 3 2 1 1 HEC HAA2 H 1 6.32 0.01 . 2 . . . . . . . . 6634 3 13 . 3 2 1 1 HEC HBA1 H 1 -0.40 0.01 . 2 . . . . . . . . 6634 3 14 . 3 2 1 1 HEC HBA2 H 1 1.03 0.01 . 2 . . . . . . . . 6634 3 15 . 3 2 1 1 HEC HMA H 1 22.12 0.01 . 1 . . . . . . . . 6634 3 16 . 3 2 1 1 HEC HHB H 1 0.97 0.01 . 1 . . . . . . . . 6634 3 17 . 3 2 1 1 HEC HMB H 1 4.20 0.01 . 1 . . . . . . . . 6634 3 18 . 3 2 1 1 HEC HAB H 1 -1.55 0.01 . 1 . . . . . . . . 6634 3 19 . 3 2 1 1 HEC HBB H 1 -3.20 0.01 . 1 . . . . . . . . 6634 3 20 . 3 2 1 1 HEC HHC H 1 3.46 0.01 . 1 . . . . . . . . 6634 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 6634 _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 . 6634 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 -0.69 0.01 . 1 . . . . . . . . 6634 4 2 . 4 2 1 1 HEC HBC H 1 -0.75 0.01 . 1 . . . . . . . . 6634 4 3 . 4 2 1 1 HEC HMC H 1 9.93 0.01 . 1 . . . . . . . . 6634 4 4 . 4 2 1 1 HEC HHD H 1 10.30 0.01 . 1 . . . . . . . . 6634 4 5 . 4 2 1 1 HEC HMD H 1 20.37 0.01 . 1 . . . . . . . . 6634 4 6 . 4 2 1 1 HEC HAD1 H 1 17.04 0.01 . 2 . . . . . . . . 6634 4 7 . 4 2 1 1 HEC HAD2 H 1 16.87 0.01 . 2 . . . . . . . . 6634 4 8 . 4 2 1 1 HEC HBD1 H 1 0.06 0.01 . 2 . . . . . . . . 6634 4 9 . 4 2 1 1 HEC HBD2 H 1 -1.18 0.01 . 2 . . . . . . . . 6634 4 10 . 4 2 1 1 HEC HHA H 1 -0.54 0.01 . 1 . . . . . . . . 6634 4 11 . 4 2 1 1 HEC HAA1 H 1 -2.53 0.01 . 2 . . . . . . . . 6634 4 12 . 4 2 1 1 HEC HAA2 H 1 6.61 0.01 . 2 . . . . . . . . 6634 4 13 . 4 2 1 1 HEC HBA1 H 1 0.66 0.01 . 2 . . . . . . . . 6634 4 14 . 4 2 1 1 HEC HBA2 H 1 -3.69 0.01 . 2 . . . . . . . . 6634 4 15 . 4 2 1 1 HEC HMA H 1 -3.80 0.01 . 1 . . . . . . . . 6634 4 16 . 4 2 1 1 HEC HHB H 1 8.90 0.01 . 1 . . . . . . . . 6634 4 17 . 4 2 1 1 HEC HMB H 1 13.55 0.01 . 1 . . . . . . . . 6634 4 18 . 4 2 1 1 HEC HAB H 1 -0.78 0.01 . 1 . . . . . . . . 6634 4 19 . 4 2 1 1 HEC HBB H 1 -2.20 0.01 . 1 . . . . . . . . 6634 4 20 . 4 2 1 1 HEC HHC H 1 -2.35 0.01 . 1 . . . . . . . . 6634 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 6634 _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 . 6634 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 1.64 0.01 . 1 . . . . . . . . 6634 5 2 . 5 2 1 1 HEC HBC H 1 -0.55 0.01 . 1 . . . . . . . . 6634 5 3 . 5 2 1 1 HEC HMC H 1 9.93 0.01 . 1 . . . . . . . . 6634 5 4 . 5 2 1 1 HEC HHD H 1 -3.66 0.01 . 1 . . . . . . . . 6634 5 5 . 5 2 1 1 HEC HMD H 1 17.02 0.01 . 1 . . . . . . . . 6634 5 6 . 5 2 1 1 HEC HAD1 H 1 -3.45 0.01 . 2 . . . . . . . . 6634 5 7 . 5 2 1 1 HEC HAD2 H 1 -0.16 0.01 . 2 . . . . . . . . 6634 5 8 . 5 2 1 1 HEC HBD1 H 1 1.37 0.01 . 2 . . . . . . . . 6634 5 9 . 5 2 1 1 HEC HBD2 H 1 0.51 0.01 . 2 . . . . . . . . 6634 5 10 . 5 2 1 1 HEC HHA H 1 11.89 0.01 . 1 . . . . . . . . 6634 5 11 . 5 2 1 1 HEC HAA1 H 1 9.17 0.01 . 2 . . . . . . . . 6634 5 12 . 5 2 1 1 HEC HAA2 H 1 5.60 0.01 . 2 . . . . . . . . 6634 5 13 . 5 2 1 1 HEC HBA1 H 1 3.26 0.01 . 2 . . . . . . . . 6634 5 14 . 5 2 1 1 HEC HMA H 1 29.51 0.01 . 1 . . . . . . . . 6634 5 15 . 5 2 1 1 HEC HHB H 1 -0.27 0.01 . 1 . . . . . . . . 6634 5 16 . 5 2 1 1 HEC HMB H 1 17.95 0.01 . 1 . . . . . . . . 6634 5 17 . 5 2 1 1 HEC HAB H 1 1.54 0.01 . 1 . . . . . . . . 6634 5 18 . 5 2 1 1 HEC HBB H 1 0.94 0.01 . 1 . . . . . . . . 6634 5 19 . 5 2 1 1 HEC HHC H 1 12.50 0.01 . 1 . . . . . . . . 6634 5 stop_ save_