data_4042 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4042 _Entry.Title ; Sequence-specific Assignment of the 1H and 15N Nuclear Magnetic Resonance Spectra of the Reduced Recombinant High-potential Iron-sulfur Protein I from Ectothiorhodospira halophila ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1997-07-02 _Entry.Accession_date 1997-07-02 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _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 Ivano Bertini . . . 4042 2 Isabella Felli . Caterina . 4042 3 Dieter Kastrau . H.W. . 4042 4 Claudio Luchinat . . . 4042 5 Mario Piccioli . . . 4042 6 Maria Viezzoli . Silvia . 4042 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4042 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 66 4042 '1H chemical shifts' 425 4042 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 . . 1999-10-10 . reformat BMRB 'Format updated to NMR-STAR version 2.1' 4042 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4042 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 95045521 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Bertini, I., Felli, I. C., Kastrau, D. H.W., Luchinat, C., Piccioli, M., and Viezzoli, M. S., "Sequence-specific assignment of the 1H and 15N nuclear magnetic resonance spectra of the reduced recombinant high potential iron-sulfur protein I from Ectothiorhodospira halophila," European Journal of Biochemistry 225, 703-714 (1994). ; _Citation.Title ; Sequence-specific assignment of the 1H and 15N Nuclear Magnetic Resonance Spectra of the Reduced Recombinant High-potential Iron-sulfur Protein I from Ectothiorhodospira halophila ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full 'European Journal of Biochemistry' _Citation.Journal_volume 225 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 703 _Citation.Page_last 714 _Citation.Year 1994 _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 Ivano Bertini . . . 4042 1 2 Isabella Felli . Caterina . 4042 1 3 Dieter Kastrau . H.W. . 4042 1 4 Claudio Luchinat . . . 4042 1 5 Mario Piccioli . . . 4042 1 6 Maria Viezzoli . Silvia . 4042 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Ectothiorhodospira halophila' 4042 1 '[Fe4S4]2+ cluster' 4042 1 'HiPIP (high-potential iron-sulfur protein) I' 4042 1 NMR 4042 1 'Nuclear Magnetic Resonance' 4042 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_HiPIP_I _Assembly.Sf_category assembly _Assembly.Sf_framecode HiPIP_I _Assembly.Entry_ID 4042 _Assembly.ID 1 _Assembly.Name 'high-potential iron-sulfur protein I' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4042 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 'high-potential iron-sulfur protein I' 1 $HiPIP_I_peptide . . . native . . . . . 4042 1 2 iron-sulfur_center 2 $entity_SF4 . . . native . . . . . 4042 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 2HIP . 'Ectothiorhodospira halophila' . . . . 4042 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'high-potential iron-sulfur protein I' system 4042 1 HiPIP_I abbreviation 4042 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HiPIP_I_peptide _Entity.Sf_category entity _Entity.Sf_framecode HiPIP_I_peptide _Entity.Entry_ID 4042 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'high-potential iron-sulfur protein I' _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 ; ASEPRAEDGHAHDYVNEAAD ASGHPRYQEGQLCENCAFWG EAVQDGWGRCTHPDFDEVLV KAEGWCSVYAPAS ; _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 73 _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1PIH . "The Three Dimensional Structure Of The Paramagnetic Protein Hipip I From E.Halophila Through Nuclear Magnetic Resonance" . . . . . 100.00 73 100.00 100.00 2.48e-45 . . . . 4042 1 2 no PDB 1PIJ . "The Three Dimensional Structure Of The Paramagnetic Protein Hipip I From E.Halophila Through Nuclear Magnetic Resonance" . . . . . 100.00 73 100.00 100.00 2.48e-45 . . . . 4042 1 3 no PDB 2HIP . "The Molecular Structure Of The High Potential Iron-Sulfur Protein Isolated From Ectothiorhodospira Halophila Determined At 2.5-" . . . . . 97.26 72 100.00 100.00 2.92e-44 . . . . 4042 1 4 no SP P04168 . "RecName: Full=High-potential iron-sulfur protein isozyme I; AltName: Full=HiPIP 1; AltName: Full=High-redox-potential ferredoxi" . . . . . 97.26 71 100.00 100.00 4.11e-44 . . . . 4042 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'high-potential iron-sulfur protein I' common 4042 1 HiPIP_I abbreviation 4042 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ALA . 4042 1 2 2 SER . 4042 1 3 3 GLU . 4042 1 4 4 PRO . 4042 1 5 5 ARG . 4042 1 6 6 ALA . 4042 1 7 7 GLU . 4042 1 8 8 ASP . 4042 1 9 9 GLY . 4042 1 10 10 HIS . 4042 1 11 11 ALA . 4042 1 12 12 HIS . 4042 1 13 13 ASP . 4042 1 14 14 TYR . 4042 1 15 15 VAL . 4042 1 16 16 ASN . 4042 1 17 17 GLU . 4042 1 18 18 ALA . 4042 1 19 19 ALA . 4042 1 20 20 ASP . 4042 1 21 21 ALA . 4042 1 22 22 SER . 4042 1 23 23 GLY . 4042 1 24 24 HIS . 4042 1 25 25 PRO . 4042 1 26 26 ARG . 4042 1 27 27 TYR . 4042 1 28 28 GLN . 4042 1 29 29 GLU . 4042 1 30 30 GLY . 4042 1 31 31 GLN . 4042 1 32 32 LEU . 4042 1 33 33 CYS . 4042 1 34 34 GLU . 4042 1 35 35 ASN . 4042 1 36 36 CYS . 4042 1 37 37 ALA . 4042 1 38 38 PHE . 4042 1 39 39 TRP . 4042 1 40 40 GLY . 4042 1 41 41 GLU . 4042 1 42 42 ALA . 4042 1 43 43 VAL . 4042 1 44 44 GLN . 4042 1 45 45 ASP . 4042 1 46 46 GLY . 4042 1 47 47 TRP . 4042 1 48 48 GLY . 4042 1 49 49 ARG . 4042 1 50 50 CYS . 4042 1 51 51 THR . 4042 1 52 52 HIS . 4042 1 53 53 PRO . 4042 1 54 54 ASP . 4042 1 55 55 PHE . 4042 1 56 56 ASP . 4042 1 57 57 GLU . 4042 1 58 58 VAL . 4042 1 59 59 LEU . 4042 1 60 60 VAL . 4042 1 61 61 LYS . 4042 1 62 62 ALA . 4042 1 63 63 GLU . 4042 1 64 64 GLY . 4042 1 65 65 TRP . 4042 1 66 66 CYS . 4042 1 67 67 SER . 4042 1 68 68 VAL . 4042 1 69 69 TYR . 4042 1 70 70 ALA . 4042 1 71 71 PRO . 4042 1 72 72 ALA . 4042 1 73 73 SER . 4042 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 4042 1 . SER 2 2 4042 1 . GLU 3 3 4042 1 . PRO 4 4 4042 1 . ARG 5 5 4042 1 . ALA 6 6 4042 1 . GLU 7 7 4042 1 . ASP 8 8 4042 1 . GLY 9 9 4042 1 . HIS 10 10 4042 1 . ALA 11 11 4042 1 . HIS 12 12 4042 1 . ASP 13 13 4042 1 . TYR 14 14 4042 1 . VAL 15 15 4042 1 . ASN 16 16 4042 1 . GLU 17 17 4042 1 . ALA 18 18 4042 1 . ALA 19 19 4042 1 . ASP 20 20 4042 1 . ALA 21 21 4042 1 . SER 22 22 4042 1 . GLY 23 23 4042 1 . HIS 24 24 4042 1 . PRO 25 25 4042 1 . ARG 26 26 4042 1 . TYR 27 27 4042 1 . GLN 28 28 4042 1 . GLU 29 29 4042 1 . GLY 30 30 4042 1 . GLN 31 31 4042 1 . LEU 32 32 4042 1 . CYS 33 33 4042 1 . GLU 34 34 4042 1 . ASN 35 35 4042 1 . CYS 36 36 4042 1 . ALA 37 37 4042 1 . PHE 38 38 4042 1 . TRP 39 39 4042 1 . GLY 40 40 4042 1 . GLU 41 41 4042 1 . ALA 42 42 4042 1 . VAL 43 43 4042 1 . GLN 44 44 4042 1 . ASP 45 45 4042 1 . GLY 46 46 4042 1 . TRP 47 47 4042 1 . GLY 48 48 4042 1 . ARG 49 49 4042 1 . CYS 50 50 4042 1 . THR 51 51 4042 1 . HIS 52 52 4042 1 . PRO 53 53 4042 1 . ASP 54 54 4042 1 . PHE 55 55 4042 1 . ASP 56 56 4042 1 . GLU 57 57 4042 1 . VAL 58 58 4042 1 . LEU 59 59 4042 1 . VAL 60 60 4042 1 . LYS 61 61 4042 1 . ALA 62 62 4042 1 . GLU 63 63 4042 1 . GLY 64 64 4042 1 . TRP 65 65 4042 1 . CYS 66 66 4042 1 . SER 67 67 4042 1 . VAL 68 68 4042 1 . TYR 69 69 4042 1 . ALA 70 70 4042 1 . PRO 71 71 4042 1 . ALA 72 72 4042 1 . SER 73 73 4042 1 stop_ save_ save_entity_SF4 _Entity.Sf_category entity _Entity.Sf_framecode entity_SF4 _Entity.Entry_ID 4042 _Entity.ID 2 _Entity.BMRB_code SF4 _Entity.Name 'IRON/SULFUR CLUSTER' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID SF4 _Entity.Nonpolymer_comp_label $chem_comp_SF4 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 351.640 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'IRON/SULFUR CLUSTER' BMRB 4042 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'IRON/SULFUR CLUSTER' BMRB 4042 2 SF4 'Three letter code' 4042 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 SF4 $chem_comp_SF4 4042 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 SF4 FE1 4042 2 2 1 SF4 FE2 4042 2 3 1 SF4 FE3 4042 2 4 1 SF4 FE4 4042 2 5 1 SF4 S1 4042 2 6 1 SF4 S2 4042 2 7 1 SF4 S3 4042 2 8 1 SF4 S4 4042 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 4042 _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 $HiPIP_I_peptide . 1053 . . 'Ectothiorhodospira halophila' 'E. halophila' . . Eubacteria . Ectothiorhodospira halophila . . . . . . . . . . . . . . . . . . 'Wild-type does not contain Ala1 and Ser2' . . 4042 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 4042 _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 $HiPIP_I_peptide . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 4042 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SF4 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SF4 _Chem_comp.Entry_ID 4042 _Chem_comp.ID SF4 _Chem_comp.Provenance PDB _Chem_comp.Name 'IRON/SULFUR CLUSTER' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code SF4 _Chem_comp.PDB_code SF4 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces FS4 _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code SF4 _Chem_comp.Number_atoms_all 8 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/4Fe.4S/rFe4S4/c1-5-2-6(1)4-7(1)3(5)8(2)4 _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 no _Chem_comp.Formula 'Fe4 S4' _Chem_comp.Formula_weight 351.640 _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 no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/4Fe.4S/rFe4S4/c1-5-2-6(1)4-7(1)3(5)8(2)4 InChI InChI 1.02b 4042 SF4 LJBDFODJNLIPKO-VKOJMFJBAC InChIKey InChI 1.02b 4042 SF4 [S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45 SMILES 'OpenEye OEToolkits' 1.5.0 4042 SF4 [S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4042 SF4 S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Fe]|25 SMILES CACTVS 3.341 4042 SF4 S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Fe]|25 SMILES_CANONICAL CACTVS 3.341 4042 SF4 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 FE1 FE1 FE1 FE1 . FE . . N 0 . . . 0 no no . . . . 40.971 . -0.019 . 22.669 . -0.156 1.184 1.474 1 . 4042 SF4 FE2 FE2 FE2 FE2 . FE . . N 0 . . . 0 no no . . . . 39.556 . 2.319 . 22.804 . 1.455 -1.182 0.289 2 . 4042 SF4 FE3 FE3 FE3 FE3 . FE . . N 0 . . . 0 no no . . . . 42.077 . 2.161 . 23.861 . 0.302 0.999 -1.584 3 . 4042 SF4 FE4 FE4 FE4 FE4 . FE . . N 0 . . . 0 no no . . . . 41.784 . 2.135 . 21.145 . -1.601 -1.001 -0.180 4 . 4042 SF4 S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . 41.280 . 3.945 . 22.608 . 0.156 -1.184 -1.474 5 . 4042 SF4 S2 S2 S2 S2 . S . . N 0 . . . 1 no no . . . . 43.172 . 0.784 . 22.346 . -1.455 1.182 -0.289 6 . 4042 SF4 S3 S3 S3 S3 . S . . N 0 . . . 1 no no . . . . 39.722 . 0.875 . 20.827 . -0.302 -0.999 1.584 7 . 4042 SF4 S4 S4 S4 S4 . S . . N 0 . . . 1 no no . . . . 40.141 . 1.060 . 24.575 . 1.601 1.001 0.180 8 . 4042 SF4 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 FE1 S2 no N 1 . 4042 SF4 2 . SING FE1 S3 no N 2 . 4042 SF4 3 . SING FE1 S4 no N 3 . 4042 SF4 4 . SING FE2 S1 no N 4 . 4042 SF4 5 . SING FE2 S3 no N 5 . 4042 SF4 6 . SING FE2 S4 no N 6 . 4042 SF4 7 . SING FE3 S1 no N 7 . 4042 SF4 8 . SING FE3 S2 no N 8 . 4042 SF4 9 . SING FE3 S4 no N 9 . 4042 SF4 10 . SING FE4 S1 no N 10 . 4042 SF4 11 . SING FE4 S2 no N 11 . 4042 SF4 12 . SING FE4 S3 no N 12 . 4042 SF4 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4042 _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 'high-potential iron-sulfur protein I' . . . 1 $HiPIP_I_peptide . . 6 . . mM . . . . 4042 1 2 'sodium isoascorbate buffer' . . . . . . . . .15 6 mM . . . . 4042 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4042 _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 . . n/a 4042 1 temperature 288 . K 4042 1 stop_ save_ save_sample_conditions_two _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_two _Sample_condition_list.Entry_ID 4042 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH . . n/a 4042 2 temperature 298 . K 4042 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4042 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4042 _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_one Bruker AMX . 600 . . . 4042 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 4042 _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 . . . . . . . . . . . . 1 $sample_one . . . . . . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4042 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4042 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 4.93 . . . . . . 1 $entry_citation . . 1 $entry_citation 4042 1 N 15 (NH4)2SO4 nitrogen . . . . ppm 21.6 . . . . . . 1 $entry_citation . . 1 $entry_citation 4042 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4042 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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_one . 4042 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 4.10 . . 1 . . . . . . . . 4042 1 2 . 1 1 1 1 ALA HB1 H 1 1.50 . . 1 . . . . . . . . 4042 1 3 . 1 1 1 1 ALA HB2 H 1 1.50 . . 1 . . . . . . . . 4042 1 4 . 1 1 1 1 ALA HB3 H 1 1.50 . . 1 . . . . . . . . 4042 1 5 . 1 1 2 2 SER H H 1 8.71 . . 1 . . . . . . . . 4042 1 6 . 1 1 2 2 SER HA H 1 4.38 . . 1 . . . . . . . . 4042 1 7 . 1 1 2 2 SER HB2 H 1 3.78 . . 2 . . . . . . . . 4042 1 8 . 1 1 2 2 SER HB3 H 1 3.74 . . 2 . . . . . . . . 4042 1 9 . 1 1 3 3 GLU H H 1 8.65 . . 1 . . . . . . . . 4042 1 10 . 1 1 3 3 GLU HA H 1 4.45 . . 1 . . . . . . . . 4042 1 11 . 1 1 3 3 GLU HB2 H 1 1.74 . . 1 . . . . . . . . 4042 1 12 . 1 1 3 3 GLU HB3 H 1 1.74 . . 1 . . . . . . . . 4042 1 13 . 1 1 3 3 GLU HG2 H 1 2.25 . . 1 . . . . . . . . 4042 1 14 . 1 1 3 3 GLU HG3 H 1 2.25 . . 1 . . . . . . . . 4042 1 15 . 1 1 4 4 PRO HA H 1 4.32 . . 1 . . . . . . . . 4042 1 16 . 1 1 4 4 PRO HB2 H 1 1.86 . . 2 . . . . . . . . 4042 1 17 . 1 1 4 4 PRO HB3 H 1 2.24 . . 2 . . . . . . . . 4042 1 18 . 1 1 4 4 PRO HG2 H 1 2.09 . . 2 . . . . . . . . 4042 1 19 . 1 1 4 4 PRO HG3 H 1 1.98 . . 2 . . . . . . . . 4042 1 20 . 1 1 4 4 PRO HD2 H 1 3.88 . . 2 . . . . . . . . 4042 1 21 . 1 1 4 4 PRO HD3 H 1 3.75 . . 2 . . . . . . . . 4042 1 22 . 1 1 5 5 ARG H H 1 8.15 . . 1 . . . . . . . . 4042 1 23 . 1 1 5 5 ARG HA H 1 4.05 . . 1 . . . . . . . . 4042 1 24 . 1 1 5 5 ARG HB2 H 1 1.15 . . 2 . . . . . . . . 4042 1 25 . 1 1 5 5 ARG HB3 H 1 1.28 . . 2 . . . . . . . . 4042 1 26 . 1 1 5 5 ARG HG2 H 1 0.16 . . 2 . . . . . . . . 4042 1 27 . 1 1 5 5 ARG HG3 H 1 1.16 . . 2 . . . . . . . . 4042 1 28 . 1 1 5 5 ARG HD2 H 1 1.69 . . 2 . . . . . . . . 4042 1 29 . 1 1 5 5 ARG HD3 H 1 2.25 . . 2 . . . . . . . . 4042 1 30 . 1 1 5 5 ARG HE H 1 5.97 . . 1 . . . . . . . . 4042 1 31 . 1 1 5 5 ARG HH11 H 1 6.52 . . 4 . . . . . . . . 4042 1 32 . 1 1 5 5 ARG HH12 H 1 6.52 . . 4 . . . . . . . . 4042 1 33 . 1 1 5 5 ARG HH21 H 1 6.34 . . 4 . . . . . . . . 4042 1 34 . 1 1 5 5 ARG HH22 H 1 6.34 . . 4 . . . . . . . . 4042 1 35 . 1 1 6 6 ALA H H 1 9.54 . . 1 . . . . . . . . 4042 1 36 . 1 1 6 6 ALA HA H 1 3.78 . . 1 . . . . . . . . 4042 1 37 . 1 1 6 6 ALA HB1 H 1 1.16 . . 1 . . . . . . . . 4042 1 38 . 1 1 6 6 ALA HB2 H 1 1.16 . . 1 . . . . . . . . 4042 1 39 . 1 1 6 6 ALA HB3 H 1 1.16 . . 1 . . . . . . . . 4042 1 40 . 1 1 7 7 GLU H H 1 8.91 . . 1 . . . . . . . . 4042 1 41 . 1 1 7 7 GLU HA H 1 4.74 . . 1 . . . . . . . . 4042 1 42 . 1 1 7 7 GLU HB2 H 1 2.28 . . 2 . . . . . . . . 4042 1 43 . 1 1 7 7 GLU HB3 H 1 2.05 . . 2 . . . . . . . . 4042 1 44 . 1 1 7 7 GLU HG2 H 1 2.53 . . 1 . . . . . . . . 4042 1 45 . 1 1 7 7 GLU HG3 H 1 2.45 . . 2 . . . . . . . . 4042 1 46 . 1 1 8 8 ASP H H 1 9.08 . . 1 . . . . . . . . 4042 1 47 . 1 1 8 8 ASP HA H 1 4.76 . . 1 . . . . . . . . 4042 1 48 . 1 1 8 8 ASP HB2 H 1 2.83 . . 2 . . . . . . . . 4042 1 49 . 1 1 8 8 ASP HB3 H 1 2.74 . . 2 . . . . . . . . 4042 1 50 . 1 1 9 9 GLY H H 1 10.48 . . 1 . . . . . . . . 4042 1 51 . 1 1 9 9 GLY HA2 H 1 3.69 . . 2 . . . . . . . . 4042 1 52 . 1 1 9 9 GLY HA3 H 1 4.33 . . 2 . . . . . . . . 4042 1 53 . 1 1 10 10 HIS H H 1 8.50 . . 1 . . . . . . . . 4042 1 54 . 1 1 10 10 HIS HB2 H 1 3.99 . . 2 . . . . . . . . 4042 1 55 . 1 1 10 10 HIS HB3 H 1 2.75 . . 2 . . . . . . . . 4042 1 56 . 1 1 10 10 HIS HD2 H 1 6.56 . . 1 . . . . . . . . 4042 1 57 . 1 1 10 10 HIS HE1 H 1 8.61 . . 1 . . . . . . . . 4042 1 58 . 1 1 11 11 ALA H H 1 7.14 . . 1 . . . . . . . . 4042 1 59 . 1 1 11 11 ALA HA H 1 4.14 . . 1 . . . . . . . . 4042 1 60 . 1 1 11 11 ALA HB1 H 1 0.94 . . 1 . . . . . . . . 4042 1 61 . 1 1 11 11 ALA HB2 H 1 0.94 . . 1 . . . . . . . . 4042 1 62 . 1 1 11 11 ALA HB3 H 1 0.94 . . 1 . . . . . . . . 4042 1 63 . 1 1 12 12 HIS H H 1 9.18 . . 1 . . . . . . . . 4042 1 64 . 1 1 12 12 HIS HA H 1 4.20 . . 1 . . . . . . . . 4042 1 65 . 1 1 12 12 HIS HB2 H 1 3.77 . . 2 . . . . . . . . 4042 1 66 . 1 1 12 12 HIS HB3 H 1 3.48 . . 2 . . . . . . . . 4042 1 67 . 1 1 12 12 HIS HD2 H 1 7.05 . . 1 . . . . . . . . 4042 1 68 . 1 1 12 12 HIS HE1 H 1 8.69 . . 1 . . . . . . . . 4042 1 69 . 1 1 13 13 ASP H H 1 9.03 . . 1 . . . . . . . . 4042 1 70 . 1 1 13 13 ASP HA H 1 4.26 . . 1 . . . . . . . . 4042 1 71 . 1 1 13 13 ASP HB2 H 1 3.15 . . 2 . . . . . . . . 4042 1 72 . 1 1 13 13 ASP HB3 H 1 3.00 . . 2 . . . . . . . . 4042 1 73 . 1 1 14 14 TYR H H 1 7.75 . . 1 . . . . . . . . 4042 1 74 . 1 1 14 14 TYR HA H 1 4.90 . . 1 . . . . . . . . 4042 1 75 . 1 1 14 14 TYR HB2 H 1 4.09 . . 2 . . . . . . . . 4042 1 76 . 1 1 14 14 TYR HB3 H 1 2.75 . . 2 . . . . . . . . 4042 1 77 . 1 1 14 14 TYR HD1 H 1 7.13 . . 1 . . . . . . . . 4042 1 78 . 1 1 14 14 TYR HD2 H 1 7.13 . . 1 . . . . . . . . 4042 1 79 . 1 1 14 14 TYR HE1 H 1 6.43 . . 1 . . . . . . . . 4042 1 80 . 1 1 14 14 TYR HE2 H 1 6.43 . . 1 . . . . . . . . 4042 1 81 . 1 1 14 14 TYR HH H 1 9.43 . . 1 . . . . . . . . 4042 1 82 . 1 1 15 15 VAL H H 1 8.60 . . 1 . . . . . . . . 4042 1 83 . 1 1 15 15 VAL HA H 1 4.39 . . 1 . . . . . . . . 4042 1 84 . 1 1 15 15 VAL HB H 1 2.14 . . 1 . . . . . . . . 4042 1 85 . 1 1 15 15 VAL HG11 H 1 0.83 . . 1 . . . . . . . . 4042 1 86 . 1 1 15 15 VAL HG12 H 1 0.83 . . 1 . . . . . . . . 4042 1 87 . 1 1 15 15 VAL HG13 H 1 0.83 . . 1 . . . . . . . . 4042 1 88 . 1 1 15 15 VAL HG21 H 1 0.83 . . 1 . . . . . . . . 4042 1 89 . 1 1 15 15 VAL HG22 H 1 0.83 . . 1 . . . . . . . . 4042 1 90 . 1 1 15 15 VAL HG23 H 1 0.83 . . 1 . . . . . . . . 4042 1 91 . 1 1 16 16 ASN H H 1 8.31 . . 1 . . . . . . . . 4042 1 92 . 1 1 16 16 ASN HA H 1 4.38 . . 1 . . . . . . . . 4042 1 93 . 1 1 16 16 ASN HB2 H 1 2.80 . . 2 . . . . . . . . 4042 1 94 . 1 1 16 16 ASN HB3 H 1 2.55 . . 2 . . . . . . . . 4042 1 95 . 1 1 16 16 ASN HD21 H 1 7.91 . . 2 . . . . . . . . 4042 1 96 . 1 1 16 16 ASN HD22 H 1 7.46 . . 2 . . . . . . . . 4042 1 97 . 1 1 17 17 GLU H H 1 7.83 . . 1 . . . . . . . . 4042 1 98 . 1 1 17 17 GLU HA H 1 4.39 . . 1 . . . . . . . . 4042 1 99 . 1 1 17 17 GLU HB2 H 1 1.94 . . 2 . . . . . . . . 4042 1 100 . 1 1 17 17 GLU HB3 H 1 1.76 . . 2 . . . . . . . . 4042 1 101 . 1 1 17 17 GLU HG2 H 1 2.28 . . 1 . . . . . . . . 4042 1 102 . 1 1 17 17 GLU HG3 H 1 2.21 . . 2 . . . . . . . . 4042 1 103 . 1 1 18 18 ALA H H 1 8.84 . . 1 . . . . . . . . 4042 1 104 . 1 1 18 18 ALA HA H 1 3.81 . . 1 . . . . . . . . 4042 1 105 . 1 1 18 18 ALA HB1 H 1 1.57 . . 1 . . . . . . . . 4042 1 106 . 1 1 18 18 ALA HB2 H 1 1.57 . . 1 . . . . . . . . 4042 1 107 . 1 1 18 18 ALA HB3 H 1 1.57 . . 1 . . . . . . . . 4042 1 108 . 1 1 19 19 ALA H H 1 8.42 . . 1 . . . . . . . . 4042 1 109 . 1 1 19 19 ALA HA H 1 3.85 . . 1 . . . . . . . . 4042 1 110 . 1 1 19 19 ALA HB1 H 1 1.33 . . 1 . . . . . . . . 4042 1 111 . 1 1 19 19 ALA HB2 H 1 1.33 . . 1 . . . . . . . . 4042 1 112 . 1 1 19 19 ALA HB3 H 1 1.33 . . 1 . . . . . . . . 4042 1 113 . 1 1 20 20 ASP H H 1 8.54 . . 1 . . . . . . . . 4042 1 114 . 1 1 20 20 ASP HA H 1 4.41 . . 1 . . . . . . . . 4042 1 115 . 1 1 20 20 ASP HB2 H 1 2.91 . . 2 . . . . . . . . 4042 1 116 . 1 1 20 20 ASP HB3 H 1 2.77 . . 2 . . . . . . . . 4042 1 117 . 1 1 21 21 ALA H H 1 8.25 . . 1 . . . . . . . . 4042 1 118 . 1 1 21 21 ALA HA H 1 4.04 . . 1 . . . . . . . . 4042 1 119 . 1 1 21 21 ALA HB1 H 1 0.71 . . 1 . . . . . . . . 4042 1 120 . 1 1 21 21 ALA HB2 H 1 0.71 . . 1 . . . . . . . . 4042 1 121 . 1 1 21 21 ALA HB3 H 1 0.71 . . 1 . . . . . . . . 4042 1 122 . 1 1 22 22 SER H H 1 6.80 . . 1 . . . . . . . . 4042 1 123 . 1 1 22 22 SER HA H 1 3.47 . . 1 . . . . . . . . 4042 1 124 . 1 1 22 22 SER HB2 H 1 3.78 . . 2 . . . . . . . . 4042 1 125 . 1 1 22 22 SER HB3 H 1 3.64 . . 2 . . . . . . . . 4042 1 126 . 1 1 23 23 GLY H H 1 8.64 . . 1 . . . . . . . . 4042 1 127 . 1 1 23 23 GLY HA2 H 1 3.93 . . 2 . . . . . . . . 4042 1 128 . 1 1 23 23 GLY HA3 H 1 3.87 . . 2 . . . . . . . . 4042 1 129 . 1 1 24 24 HIS H H 1 8.63 . . 1 . . . . . . . . 4042 1 130 . 1 1 24 24 HIS HA H 1 4.62 . . 1 . . . . . . . . 4042 1 131 . 1 1 24 24 HIS HB2 H 1 3.32 . . 2 . . . . . . . . 4042 1 132 . 1 1 24 24 HIS HB3 H 1 3.18 . . 2 . . . . . . . . 4042 1 133 . 1 1 24 24 HIS HD2 H 1 7.29 . . 1 . . . . . . . . 4042 1 134 . 1 1 24 24 HIS HE1 H 1 8.15 . . 1 . . . . . . . . 4042 1 135 . 1 1 25 25 PRO HA H 1 4.41 . . 1 . . . . . . . . 4042 1 136 . 1 1 25 25 PRO HB2 H 1 2.42 . . 2 . . . . . . . . 4042 1 137 . 1 1 25 25 PRO HB3 H 1 1.98 . . 2 . . . . . . . . 4042 1 138 . 1 1 25 25 PRO HG2 H 1 3.72 . . 1 . . . . . . . . 4042 1 139 . 1 1 25 25 PRO HG3 H 1 3.72 . . 1 . . . . . . . . 4042 1 140 . 1 1 25 25 PRO HD2 H 1 2.80 . . 2 . . . . . . . . 4042 1 141 . 1 1 25 25 PRO HD3 H 1 2.78 . . 2 . . . . . . . . 4042 1 142 . 1 1 26 26 ARG H H 1 10.58 . . 1 . . . . . . . . 4042 1 143 . 1 1 26 26 ARG HB2 H 1 2.40 . . 2 . . . . . . . . 4042 1 144 . 1 1 26 26 ARG HB3 H 1 2.33 . . 2 . . . . . . . . 4042 1 145 . 1 1 26 26 ARG HG2 H 1 1.91 . . 2 . . . . . . . . 4042 1 146 . 1 1 26 26 ARG HG3 H 1 2.00 . . 2 . . . . . . . . 4042 1 147 . 1 1 26 26 ARG HD2 H 1 3.49 . . 2 . . . . . . . . 4042 1 148 . 1 1 26 26 ARG HD3 H 1 3.41 . . 2 . . . . . . . . 4042 1 149 . 1 1 26 26 ARG HE H 1 7.49 . . 1 . . . . . . . . 4042 1 150 . 1 1 27 27 TYR H H 1 7.78 . . 1 . . . . . . . . 4042 1 151 . 1 1 27 27 TYR HA H 1 3.83 . . 1 . . . . . . . . 4042 1 152 . 1 1 27 27 TYR HB2 H 1 2.40 . . 2 . . . . . . . . 4042 1 153 . 1 1 27 27 TYR HB3 H 1 1.70 . . 2 . . . . . . . . 4042 1 154 . 1 1 27 27 TYR HD1 H 1 5.42 . . 1 . . . . . . . . 4042 1 155 . 1 1 27 27 TYR HD2 H 1 5.42 . . 1 . . . . . . . . 4042 1 156 . 1 1 27 27 TYR HE1 H 1 6.19 . . 1 . . . . . . . . 4042 1 157 . 1 1 27 27 TYR HE2 H 1 6.19 . . 1 . . . . . . . . 4042 1 158 . 1 1 28 28 GLN H H 1 5.79 . . 1 . . . . . . . . 4042 1 159 . 1 1 28 28 GLN HA H 1 3.94 . . 1 . . . . . . . . 4042 1 160 . 1 1 28 28 GLN HB2 H 1 2.14 . . 2 . . . . . . . . 4042 1 161 . 1 1 28 28 GLN HB3 H 1 1.44 . . 2 . . . . . . . . 4042 1 162 . 1 1 28 28 GLN HG2 H 1 1.73 . . 1 . . . . . . . . 4042 1 163 . 1 1 28 28 GLN HG3 H 1 1.73 . . 1 . . . . . . . . 4042 1 164 . 1 1 28 28 GLN HE21 H 1 6.84 . . 2 . . . . . . . . 4042 1 165 . 1 1 28 28 GLN HE22 H 1 7.56 . . 2 . . . . . . . . 4042 1 166 . 1 1 29 29 GLU H H 1 8.20 . . 1 . . . . . . . . 4042 1 167 . 1 1 29 29 GLU HA H 1 3.62 . . 1 . . . . . . . . 4042 1 168 . 1 1 29 29 GLU HB2 H 1 1.82 . . 2 . . . . . . . . 4042 1 169 . 1 1 29 29 GLU HB3 H 1 2.26 . . 2 . . . . . . . . 4042 1 170 . 1 1 29 29 GLU HG2 H 1 2.26 . . 1 . . . . . . . . 4042 1 171 . 1 1 29 29 GLU HG3 H 1 1.88 . . 2 . . . . . . . . 4042 1 172 . 1 1 30 30 GLY H H 1 8.45 . . 1 . . . . . . . . 4042 1 173 . 1 1 30 30 GLY HA2 H 1 3.44 . . 2 . . . . . . . . 4042 1 174 . 1 1 30 30 GLY HA3 H 1 4.36 . . 2 . . . . . . . . 4042 1 175 . 1 1 31 31 GLN H H 1 7.41 . . 1 . . . . . . . . 4042 1 176 . 1 1 31 31 GLN HA H 1 4.16 . . 1 . . . . . . . . 4042 1 177 . 1 1 31 31 GLN HB2 H 1 1.89 . . 2 . . . . . . . . 4042 1 178 . 1 1 31 31 GLN HB3 H 1 0.40 . . 2 . . . . . . . . 4042 1 179 . 1 1 31 31 GLN HG2 H 1 2.23 . . 1 . . . . . . . . 4042 1 180 . 1 1 31 31 GLN HG3 H 1 2.23 . . 1 . . . . . . . . 4042 1 181 . 1 1 31 31 GLN HE21 H 1 6.48 . . 2 . . . . . . . . 4042 1 182 . 1 1 31 31 GLN HE22 H 1 7.63 . . 2 . . . . . . . . 4042 1 183 . 1 1 32 32 LEU H H 1 8.47 . . 1 . . . . . . . . 4042 1 184 . 1 1 32 32 LEU HA H 1 5.90 . . 1 . . . . . . . . 4042 1 185 . 1 1 32 32 LEU HB2 H 1 1.43 . . 2 . . . . . . . . 4042 1 186 . 1 1 32 32 LEU HB3 H 1 1.63 . . 2 . . . . . . . . 4042 1 187 . 1 1 32 32 LEU HG H 1 2.29 . . 1 . . . . . . . . 4042 1 188 . 1 1 32 32 LEU HD11 H 1 1.02 . . 2 . . . . . . . . 4042 1 189 . 1 1 32 32 LEU HD12 H 1 1.02 . . 2 . . . . . . . . 4042 1 190 . 1 1 32 32 LEU HD13 H 1 1.02 . . 2 . . . . . . . . 4042 1 191 . 1 1 32 32 LEU HD21 H 1 0.82 . . 2 . . . . . . . . 4042 1 192 . 1 1 32 32 LEU HD22 H 1 0.82 . . 2 . . . . . . . . 4042 1 193 . 1 1 32 32 LEU HD23 H 1 0.82 . . 2 . . . . . . . . 4042 1 194 . 1 1 34 34 GLU H H 1 7.93 . . 1 . . . . . . . . 4042 1 195 . 1 1 34 34 GLU HA H 1 2.20 . . 1 . . . . . . . . 4042 1 196 . 1 1 34 34 GLU HB2 H 1 1.44 . . 2 . . . . . . . . 4042 1 197 . 1 1 34 34 GLU HB3 H 1 1.16 . . 2 . . . . . . . . 4042 1 198 . 1 1 34 34 GLU HG2 H 1 1.68 . . 1 . . . . . . . . 4042 1 199 . 1 1 34 34 GLU HG3 H 1 1.68 . . 1 . . . . . . . . 4042 1 200 . 1 1 35 35 ASN H H 1 8.16 . . 1 . . . . . . . . 4042 1 201 . 1 1 35 35 ASN HA H 1 4.91 . . 1 . . . . . . . . 4042 1 202 . 1 1 35 35 ASN HB2 H 1 3.40 . . 2 . . . . . . . . 4042 1 203 . 1 1 35 35 ASN HB3 H 1 2.54 . . 2 . . . . . . . . 4042 1 204 . 1 1 35 35 ASN HD21 H 1 8.16 . . 2 . . . . . . . . 4042 1 205 . 1 1 35 35 ASN HD22 H 1 7.16 . . 2 . . . . . . . . 4042 1 206 . 1 1 37 37 ALA H H 1 9.44 . . 1 . . . . . . . . 4042 1 207 . 1 1 37 37 ALA HA H 1 4.25 . . 1 . . . . . . . . 4042 1 208 . 1 1 37 37 ALA HB1 H 1 0.96 . . 1 . . . . . . . . 4042 1 209 . 1 1 37 37 ALA HB2 H 1 0.96 . . 1 . . . . . . . . 4042 1 210 . 1 1 37 37 ALA HB3 H 1 0.96 . . 1 . . . . . . . . 4042 1 211 . 1 1 38 38 PHE HE1 H 1 7.18 . . 1 . . . . . . . . 4042 1 212 . 1 1 38 38 PHE HE2 H 1 7.18 . . 1 . . . . . . . . 4042 1 213 . 1 1 39 39 TRP HB2 H 1 3.28 . . 1 . . . . . . . . 4042 1 214 . 1 1 39 39 TRP HB3 H 1 3.28 . . 1 . . . . . . . . 4042 1 215 . 1 1 39 39 TRP HD1 H 1 7.04 . . 1 . . . . . . . . 4042 1 216 . 1 1 39 39 TRP HE1 H 1 9.91 . . 1 . . . . . . . . 4042 1 217 . 1 1 39 39 TRP HE3 H 1 7.20 . . 1 . . . . . . . . 4042 1 218 . 1 1 39 39 TRP HZ2 H 1 7.20 . . 3 . . . . . . . . 4042 1 219 . 1 1 39 39 TRP HZ3 H 1 6.66 . . 3 . . . . . . . . 4042 1 220 . 1 1 39 39 TRP HH2 H 1 6.66 . . 1 . . . . . . . . 4042 1 221 . 1 1 40 40 GLY H H 1 9.15 . . 1 . . . . . . . . 4042 1 222 . 1 1 40 40 GLY HA2 H 1 4.14 . . 2 . . . . . . . . 4042 1 223 . 1 1 40 40 GLY HA3 H 1 3.19 . . 2 . . . . . . . . 4042 1 224 . 1 1 41 41 GLU H H 1 6.18 . . 1 . . . . . . . . 4042 1 225 . 1 1 41 41 GLU HA H 1 4.13 . . 1 . . . . . . . . 4042 1 226 . 1 1 41 41 GLU HB2 H 1 2.05 . . 2 . . . . . . . . 4042 1 227 . 1 1 41 41 GLU HB3 H 1 1.97 . . 2 . . . . . . . . 4042 1 228 . 1 1 41 41 GLU HG2 H 1 2.13 . . 1 . . . . . . . . 4042 1 229 . 1 1 41 41 GLU HG3 H 1 1.97 . . 2 . . . . . . . . 4042 1 230 . 1 1 42 42 ALA H H 1 8.61 . . 1 . . . . . . . . 4042 1 231 . 1 1 42 42 ALA HA H 1 4.37 . . 1 . . . . . . . . 4042 1 232 . 1 1 42 42 ALA HB1 H 1 1.60 . . 1 . . . . . . . . 4042 1 233 . 1 1 42 42 ALA HB2 H 1 1.60 . . 1 . . . . . . . . 4042 1 234 . 1 1 42 42 ALA HB3 H 1 1.60 . . 1 . . . . . . . . 4042 1 235 . 1 1 43 43 VAL H H 1 8.94 . . 1 . . . . . . . . 4042 1 236 . 1 1 43 43 VAL HA H 1 4.31 . . 1 . . . . . . . . 4042 1 237 . 1 1 43 43 VAL HB H 1 1.92 . . 1 . . . . . . . . 4042 1 238 . 1 1 43 43 VAL HG11 H 1 0.92 . . 2 . . . . . . . . 4042 1 239 . 1 1 43 43 VAL HG12 H 1 0.92 . . 2 . . . . . . . . 4042 1 240 . 1 1 43 43 VAL HG13 H 1 0.92 . . 2 . . . . . . . . 4042 1 241 . 1 1 43 43 VAL HG21 H 1 0.86 . . 2 . . . . . . . . 4042 1 242 . 1 1 43 43 VAL HG22 H 1 0.86 . . 2 . . . . . . . . 4042 1 243 . 1 1 43 43 VAL HG23 H 1 0.86 . . 2 . . . . . . . . 4042 1 244 . 1 1 44 44 GLN H H 1 7.99 . . 1 . . . . . . . . 4042 1 245 . 1 1 44 44 GLN HA H 1 4.57 . . 1 . . . . . . . . 4042 1 246 . 1 1 44 44 GLN HB2 H 1 2.12 . . 2 . . . . . . . . 4042 1 247 . 1 1 44 44 GLN HB3 H 1 2.11 . . 2 . . . . . . . . 4042 1 248 . 1 1 44 44 GLN HG2 H 1 2.34 . . 2 . . . . . . . . 4042 1 249 . 1 1 44 44 GLN HG3 H 1 2.30 . . 2 . . . . . . . . 4042 1 250 . 1 1 44 44 GLN HE21 H 1 7.60 . . 2 . . . . . . . . 4042 1 251 . 1 1 44 44 GLN HE22 H 1 6.89 . . 2 . . . . . . . . 4042 1 252 . 1 1 45 45 ASP H H 1 9.21 . . 1 . . . . . . . . 4042 1 253 . 1 1 45 45 ASP HA H 1 4.53 . . 1 . . . . . . . . 4042 1 254 . 1 1 45 45 ASP HB2 H 1 3.15 . . 2 . . . . . . . . 4042 1 255 . 1 1 45 45 ASP HB3 H 1 2.87 . . 2 . . . . . . . . 4042 1 256 . 1 1 46 46 GLY H H 1 8.76 . . 1 . . . . . . . . 4042 1 257 . 1 1 46 46 GLY HA2 H 1 4.30 . . 2 . . . . . . . . 4042 1 258 . 1 1 46 46 GLY HA3 H 1 3.77 . . 2 . . . . . . . . 4042 1 259 . 1 1 47 47 TRP H H 1 8.26 . . 1 . . . . . . . . 4042 1 260 . 1 1 47 47 TRP HA H 1 5.49 . . 1 . . . . . . . . 4042 1 261 . 1 1 47 47 TRP HB2 H 1 3.16 . . 2 . . . . . . . . 4042 1 262 . 1 1 47 47 TRP HB3 H 1 3.30 . . 2 . . . . . . . . 4042 1 263 . 1 1 47 47 TRP HD1 H 1 7.22 . . 1 . . . . . . . . 4042 1 264 . 1 1 47 47 TRP HE1 H 1 10.33 . . 1 . . . . . . . . 4042 1 265 . 1 1 47 47 TRP HE3 H 1 7.33 . . 1 . . . . . . . . 4042 1 266 . 1 1 47 47 TRP HZ2 H 1 7.45 . . 3 . . . . . . . . 4042 1 267 . 1 1 47 47 TRP HZ3 H 1 7.46 . . 3 . . . . . . . . 4042 1 268 . 1 1 47 47 TRP HH2 H 1 7.33 . . 1 . . . . . . . . 4042 1 269 . 1 1 48 48 GLY H H 1 10.38 . . 1 . . . . . . . . 4042 1 270 . 1 1 48 48 GLY HA2 H 1 3.30 . . 2 . . . . . . . . 4042 1 271 . 1 1 48 48 GLY HA3 H 1 4.36 . . 2 . . . . . . . . 4042 1 272 . 1 1 49 49 ARG H H 1 7.47 . . 1 . . . . . . . . 4042 1 273 . 1 1 49 49 ARG HA H 1 4.20 . . 1 . . . . . . . . 4042 1 274 . 1 1 49 49 ARG HB2 H 1 1.27 . . 2 . . . . . . . . 4042 1 275 . 1 1 49 49 ARG HB3 H 1 1.47 . . 2 . . . . . . . . 4042 1 276 . 1 1 49 49 ARG HG2 H 1 1.27 . . 2 . . . . . . . . 4042 1 277 . 1 1 49 49 ARG HG3 H 1 1.36 . . 2 . . . . . . . . 4042 1 278 . 1 1 49 49 ARG HD2 H 1 3.02 . . 1 . . . . . . . . 4042 1 279 . 1 1 49 49 ARG HD3 H 1 3.02 . . 1 . . . . . . . . 4042 1 280 . 1 1 49 49 ARG HE H 1 7.44 . . 1 . . . . . . . . 4042 1 281 . 1 1 49 49 ARG HH11 H 1 6.68 . . 4 . . . . . . . . 4042 1 282 . 1 1 49 49 ARG HH12 H 1 6.68 . . 4 . . . . . . . . 4042 1 283 . 1 1 49 49 ARG HH21 H 1 6.87 . . 4 . . . . . . . . 4042 1 284 . 1 1 49 49 ARG HH22 H 1 6.87 . . 4 . . . . . . . . 4042 1 285 . 1 1 50 50 CYS H H 1 8.88 . . 1 . . . . . . . . 4042 1 286 . 1 1 50 50 CYS HA H 1 4.17 . . 1 . . . . . . . . 4042 1 287 . 1 1 51 51 THR H H 1 9.87 . . 1 . . . . . . . . 4042 1 288 . 1 1 51 51 THR HA H 1 4.68 . . 1 . . . . . . . . 4042 1 289 . 1 1 51 51 THR HB H 1 4.46 . . 1 . . . . . . . . 4042 1 290 . 1 1 51 51 THR HG21 H 1 1.21 . . 1 . . . . . . . . 4042 1 291 . 1 1 51 51 THR HG22 H 1 1.21 . . 1 . . . . . . . . 4042 1 292 . 1 1 51 51 THR HG23 H 1 1.21 . . 1 . . . . . . . . 4042 1 293 . 1 1 52 52 HIS HA H 1 4.10 . . 1 . . . . . . . . 4042 1 294 . 1 1 53 53 PRO HA H 1 4.29 . . 1 . . . . . . . . 4042 1 295 . 1 1 53 53 PRO HB2 H 1 1.80 . . 2 . . . . . . . . 4042 1 296 . 1 1 53 53 PRO HB3 H 1 2.32 . . 2 . . . . . . . . 4042 1 297 . 1 1 53 53 PRO HG2 H 1 1.69 . . 2 . . . . . . . . 4042 1 298 . 1 1 53 53 PRO HG3 H 1 1.84 . . 2 . . . . . . . . 4042 1 299 . 1 1 53 53 PRO HD2 H 1 3.45 . . 2 . . . . . . . . 4042 1 300 . 1 1 53 53 PRO HD3 H 1 1.80 . . 2 . . . . . . . . 4042 1 301 . 1 1 54 54 ASP HB2 H 1 2.98 . . 2 . . . . . . . . 4042 1 302 . 1 1 54 54 ASP HB3 H 1 2.65 . . 2 . . . . . . . . 4042 1 303 . 1 1 55 55 PHE H H 1 8.32 . . 1 . . . . . . . . 4042 1 304 . 1 1 55 55 PHE HA H 1 4.63 . . 1 . . . . . . . . 4042 1 305 . 1 1 55 55 PHE HB2 H 1 2.97 . . 2 . . . . . . . . 4042 1 306 . 1 1 55 55 PHE HB3 H 1 2.69 . . 2 . . . . . . . . 4042 1 307 . 1 1 55 55 PHE HD1 H 1 7.05 . . 1 . . . . . . . . 4042 1 308 . 1 1 55 55 PHE HD2 H 1 7.05 . . 1 . . . . . . . . 4042 1 309 . 1 1 55 55 PHE HE1 H 1 7.90 . . 1 . . . . . . . . 4042 1 310 . 1 1 55 55 PHE HE2 H 1 7.90 . . 1 . . . . . . . . 4042 1 311 . 1 1 55 55 PHE HZ H 1 8.37 . . 1 . . . . . . . . 4042 1 312 . 1 1 57 57 GLU H H 1 8.38 . . 1 . . . . . . . . 4042 1 313 . 1 1 57 57 GLU HA H 1 4.07 . . 1 . . . . . . . . 4042 1 314 . 1 1 57 57 GLU HB2 H 1 1.99 . . 2 . . . . . . . . 4042 1 315 . 1 1 57 57 GLU HB3 H 1 2.36 . . 2 . . . . . . . . 4042 1 316 . 1 1 57 57 GLU HG2 H 1 2.36 . . 1 . . . . . . . . 4042 1 317 . 1 1 57 57 GLU HG3 H 1 2.25 . . 2 . . . . . . . . 4042 1 318 . 1 1 58 58 VAL H H 1 7.21 . . 1 . . . . . . . . 4042 1 319 . 1 1 58 58 VAL HA H 1 4.88 . . 1 . . . . . . . . 4042 1 320 . 1 1 58 58 VAL HB H 1 1.79 . . 1 . . . . . . . . 4042 1 321 . 1 1 58 58 VAL HG11 H 1 0.52 . . 2 . . . . . . . . 4042 1 322 . 1 1 58 58 VAL HG12 H 1 0.52 . . 2 . . . . . . . . 4042 1 323 . 1 1 58 58 VAL HG13 H 1 0.52 . . 2 . . . . . . . . 4042 1 324 . 1 1 58 58 VAL HG21 H 1 0.20 . . 2 . . . . . . . . 4042 1 325 . 1 1 58 58 VAL HG22 H 1 0.20 . . 2 . . . . . . . . 4042 1 326 . 1 1 58 58 VAL HG23 H 1 0.20 . . 2 . . . . . . . . 4042 1 327 . 1 1 59 59 LEU H H 1 8.46 . . 1 . . . . . . . . 4042 1 328 . 1 1 59 59 LEU HA H 1 4.91 . . 1 . . . . . . . . 4042 1 329 . 1 1 59 59 LEU HB2 H 1 1.44 . . 2 . . . . . . . . 4042 1 330 . 1 1 59 59 LEU HB3 H 1 1.60 . . 2 . . . . . . . . 4042 1 331 . 1 1 59 59 LEU HG H 1 1.73 . . 1 . . . . . . . . 4042 1 332 . 1 1 59 59 LEU HD11 H 1 0.66 . . 2 . . . . . . . . 4042 1 333 . 1 1 59 59 LEU HD12 H 1 0.66 . . 2 . . . . . . . . 4042 1 334 . 1 1 59 59 LEU HD13 H 1 0.66 . . 2 . . . . . . . . 4042 1 335 . 1 1 59 59 LEU HD21 H 1 0.56 . . 2 . . . . . . . . 4042 1 336 . 1 1 59 59 LEU HD22 H 1 0.56 . . 2 . . . . . . . . 4042 1 337 . 1 1 59 59 LEU HD23 H 1 0.56 . . 2 . . . . . . . . 4042 1 338 . 1 1 60 60 VAL H H 1 8.90 . . 1 . . . . . . . . 4042 1 339 . 1 1 60 60 VAL HA H 1 5.02 . . 1 . . . . . . . . 4042 1 340 . 1 1 60 60 VAL HG11 H 1 0.55 . . 2 . . . . . . . . 4042 1 341 . 1 1 60 60 VAL HG12 H 1 0.55 . . 2 . . . . . . . . 4042 1 342 . 1 1 60 60 VAL HG13 H 1 0.55 . . 2 . . . . . . . . 4042 1 343 . 1 1 60 60 VAL HG21 H 1 0.21 . . 2 . . . . . . . . 4042 1 344 . 1 1 60 60 VAL HG22 H 1 0.21 . . 2 . . . . . . . . 4042 1 345 . 1 1 60 60 VAL HG23 H 1 0.21 . . 2 . . . . . . . . 4042 1 346 . 1 1 61 61 LYS H H 1 8.46 . . 1 . . . . . . . . 4042 1 347 . 1 1 61 61 LYS HA H 1 3.79 . . 1 . . . . . . . . 4042 1 348 . 1 1 61 61 LYS HB2 H 1 1.10 . . 2 . . . . . . . . 4042 1 349 . 1 1 61 61 LYS HB3 H 1 1.73 . . 2 . . . . . . . . 4042 1 350 . 1 1 61 61 LYS HG2 H 1 0.27 . . 2 . . . . . . . . 4042 1 351 . 1 1 61 61 LYS HG3 H 1 0.92 . . 2 . . . . . . . . 4042 1 352 . 1 1 61 61 LYS HD2 H 1 1.17 . . 2 . . . . . . . . 4042 1 353 . 1 1 61 61 LYS HD3 H 1 0.98 . . 2 . . . . . . . . 4042 1 354 . 1 1 61 61 LYS HE2 H 1 2.67 . . 2 . . . . . . . . 4042 1 355 . 1 1 61 61 LYS HE3 H 1 2.64 . . 2 . . . . . . . . 4042 1 356 . 1 1 62 62 ALA H H 1 8.35 . . 1 . . . . . . . . 4042 1 357 . 1 1 62 62 ALA HA H 1 3.41 . . 1 . . . . . . . . 4042 1 358 . 1 1 62 62 ALA HB1 H 1 1.21 . . 1 . . . . . . . . 4042 1 359 . 1 1 62 62 ALA HB2 H 1 1.21 . . 1 . . . . . . . . 4042 1 360 . 1 1 62 62 ALA HB3 H 1 1.21 . . 1 . . . . . . . . 4042 1 361 . 1 1 63 63 GLU H H 1 6.71 . . 1 . . . . . . . . 4042 1 362 . 1 1 63 63 GLU HA H 1 4.60 . . 1 . . . . . . . . 4042 1 363 . 1 1 63 63 GLU HB2 H 1 1.90 . . 2 . . . . . . . . 4042 1 364 . 1 1 63 63 GLU HB3 H 1 2.39 . . 2 . . . . . . . . 4042 1 365 . 1 1 63 63 GLU HG2 H 1 2.38 . . 1 . . . . . . . . 4042 1 366 . 1 1 63 63 GLU HG3 H 1 2.27 . . 2 . . . . . . . . 4042 1 367 . 1 1 64 64 GLY H H 1 7.93 . . 1 . . . . . . . . 4042 1 368 . 1 1 64 64 GLY HA2 H 1 4.01 . . 2 . . . . . . . . 4042 1 369 . 1 1 64 64 GLY HA3 H 1 3.93 . . 2 . . . . . . . . 4042 1 370 . 1 1 65 65 TRP HB2 H 1 3.92 . . 2 . . . . . . . . 4042 1 371 . 1 1 65 65 TRP HB3 H 1 2.79 . . 2 . . . . . . . . 4042 1 372 . 1 1 65 65 TRP HD1 H 1 6.98 . . 1 . . . . . . . . 4042 1 373 . 1 1 65 65 TRP HE1 H 1 9.99 . . 1 . . . . . . . . 4042 1 374 . 1 1 65 65 TRP HE3 H 1 6.91 . . 1 . . . . . . . . 4042 1 375 . 1 1 65 65 TRP HZ2 H 1 7.10 . . 3 . . . . . . . . 4042 1 376 . 1 1 65 65 TRP HZ3 H 1 6.38 . . 3 . . . . . . . . 4042 1 377 . 1 1 66 66 CYS HA H 1 7.83 . . 1 . . . . . . . . 4042 1 378 . 1 1 66 66 CYS HB2 H 1 11.05 . . 2 . . . . . . . . 4042 1 379 . 1 1 66 66 CYS HB3 H 1 6.00 . . 2 . . . . . . . . 4042 1 380 . 1 1 67 67 SER H H 1 8.34 . . 1 . . . . . . . . 4042 1 381 . 1 1 67 67 SER HA H 1 3.62 . . 1 . . . . . . . . 4042 1 382 . 1 1 67 67 SER HB2 H 1 4.10 . . 2 . . . . . . . . 4042 1 383 . 1 1 67 67 SER HB3 H 1 3.31 . . 2 . . . . . . . . 4042 1 384 . 1 1 68 68 VAL H H 1 7.78 . . 1 . . . . . . . . 4042 1 385 . 1 1 68 68 VAL HA H 1 4.22 . . 1 . . . . . . . . 4042 1 386 . 1 1 68 68 VAL HB H 1 1.67 . . 1 . . . . . . . . 4042 1 387 . 1 1 68 68 VAL HG11 H 1 0.09 . . 2 . . . . . . . . 4042 1 388 . 1 1 68 68 VAL HG12 H 1 0.09 . . 2 . . . . . . . . 4042 1 389 . 1 1 68 68 VAL HG13 H 1 0.09 . . 2 . . . . . . . . 4042 1 390 . 1 1 68 68 VAL HG21 H 1 -0.47 . . 2 . . . . . . . . 4042 1 391 . 1 1 68 68 VAL HG22 H 1 -0.47 . . 2 . . . . . . . . 4042 1 392 . 1 1 68 68 VAL HG23 H 1 -0.47 . . 2 . . . . . . . . 4042 1 393 . 1 1 69 69 TYR HB2 H 1 2.95 . . 2 . . . . . . . . 4042 1 394 . 1 1 69 69 TYR HB3 H 1 2.68 . . 2 . . . . . . . . 4042 1 395 . 1 1 69 69 TYR HD1 H 1 6.82 . . 1 . . . . . . . . 4042 1 396 . 1 1 69 69 TYR HD2 H 1 6.82 . . 1 . . . . . . . . 4042 1 397 . 1 1 69 69 TYR HE1 H 1 6.44 . . 3 . . . . . . . . 4042 1 398 . 1 1 69 69 TYR HE2 H 1 7.40 . . 3 . . . . . . . . 4042 1 399 . 1 1 69 69 TYR HH H 1 8.80 . . 1 . . . . . . . . 4042 1 400 . 1 1 70 70 ALA H H 1 6.44 . . 1 . . . . . . . . 4042 1 401 . 1 1 70 70 ALA HA H 1 4.52 . . 1 . . . . . . . . 4042 1 402 . 1 1 70 70 ALA HB1 H 1 1.05 . . 1 . . . . . . . . 4042 1 403 . 1 1 70 70 ALA HB2 H 1 1.05 . . 1 . . . . . . . . 4042 1 404 . 1 1 70 70 ALA HB3 H 1 1.05 . . 1 . . . . . . . . 4042 1 405 . 1 1 71 71 PRO HA H 1 4.44 . . 1 . . . . . . . . 4042 1 406 . 1 1 71 71 PRO HB2 H 1 2.38 . . 2 . . . . . . . . 4042 1 407 . 1 1 71 71 PRO HB3 H 1 2.06 . . 2 . . . . . . . . 4042 1 408 . 1 1 71 71 PRO HG2 H 1 2.16 . . 1 . . . . . . . . 4042 1 409 . 1 1 71 71 PRO HG3 H 1 2.16 . . 1 . . . . . . . . 4042 1 410 . 1 1 71 71 PRO HD2 H 1 3.62 . . 2 . . . . . . . . 4042 1 411 . 1 1 71 71 PRO HD3 H 1 3.67 . . 2 . . . . . . . . 4042 1 412 . 1 1 72 72 ALA H H 1 8.28 . . 1 . . . . . . . . 4042 1 413 . 1 1 72 72 ALA HA H 1 4.03 . . 1 . . . . . . . . 4042 1 414 . 1 1 72 72 ALA HB1 H 1 1.21 . . 1 . . . . . . . . 4042 1 415 . 1 1 72 72 ALA HB2 H 1 1.21 . . 1 . . . . . . . . 4042 1 416 . 1 1 72 72 ALA HB3 H 1 1.21 . . 1 . . . . . . . . 4042 1 417 . 1 1 73 73 SER H H 1 8.07 . . 1 . . . . . . . . 4042 1 418 . 1 1 73 73 SER HA H 1 4.24 . . 1 . . . . . . . . 4042 1 419 . 1 1 73 73 SER HB2 H 1 3.83 . . 1 . . . . . . . . 4042 1 420 . 1 1 73 73 SER HB3 H 1 3.83 . . 1 . . . . . . . . 4042 1 stop_ save_ save_assigned_chemical_shifts_two _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_two _Assigned_chem_shift_list.Entry_ID 4042 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_two _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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_one . 4042 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 . 1 1 3 3 GLU N N 15 124.55 . . 1 . . . . . . . . 4042 2 2 . 1 1 5 5 ARG N N 15 119.38 . . 1 . . . . . . . . 4042 2 3 . 1 1 5 5 ARG NE N 15 84.8 . . 1 . . . . . . . . 4042 2 4 . 1 1 6 6 ALA N N 15 127.14 . . 1 . . . . . . . . 4042 2 5 . 1 1 7 7 GLU N N 15 122.34 . . 1 . . . . . . . . 4042 2 6 . 1 1 8 8 ASP N N 15 122.30 . . 1 . . . . . . . . 4042 2 7 . 1 1 9 9 GLY N N 15 120.65 . . 1 . . . . . . . . 4042 2 8 . 1 1 10 10 HIS N N 15 119.61 . . 1 . . . . . . . . 4042 2 9 . 1 1 11 11 ALA N N 15 111.18 . . 1 . . . . . . . . 4042 2 10 . 1 1 12 12 HIS N N 15 118.95 . . 1 . . . . . . . . 4042 2 11 . 1 1 13 13 ASP N N 15 111.00 . . 1 . . . . . . . . 4042 2 12 . 1 1 14 14 TYR N N 15 114.72 . . 1 . . . . . . . . 4042 2 13 . 1 1 15 15 VAL N N 15 124.58 . . 1 . . . . . . . . 4042 2 14 . 1 1 16 16 ASN N N 15 117.38 . . 1 . . . . . . . . 4042 2 15 . 1 1 16 16 ASN ND2 N 15 114.24 . . 1 . . . . . . . . 4042 2 16 . 1 1 17 17 GLU N N 15 117.18 . . 1 . . . . . . . . 4042 2 17 . 1 1 18 18 ALA N N 15 128.49 . . 1 . . . . . . . . 4042 2 18 . 1 1 19 19 ALA N N 15 114.57 . . 1 . . . . . . . . 4042 2 19 . 1 1 20 20 ASP N N 15 118.16 . . 1 . . . . . . . . 4042 2 20 . 1 1 21 21 ALA N N 15 124.44 . . 1 . . . . . . . . 4042 2 21 . 1 1 22 22 SER N N 15 111.43 . . 1 . . . . . . . . 4042 2 22 . 1 1 23 23 GLY N N 15 112.31 . . 1 . . . . . . . . 4042 2 23 . 1 1 24 24 HIS N N 15 126.27 . . 1 . . . . . . . . 4042 2 24 . 1 1 26 26 ARG N N 15 118.67 . . 1 . . . . . . . . 4042 2 25 . 1 1 26 26 ARG NE N 15 84.9 . . 1 . . . . . . . . 4042 2 26 . 1 1 27 27 TYR N N 15 121.69 . . 1 . . . . . . . . 4042 2 27 . 1 1 28 28 GLN N N 15 125.11 . . 1 . . . . . . . . 4042 2 28 . 1 1 28 28 GLN NE2 N 15 112.16 . . 1 . . . . . . . . 4042 2 29 . 1 1 29 29 GLU N N 15 121.81 . . 1 . . . . . . . . 4042 2 30 . 1 1 30 30 GLY N N 15 114.94 . . 1 . . . . . . . . 4042 2 31 . 1 1 31 31 GLN N N 15 122.30 . . 1 . . . . . . . . 4042 2 32 . 1 1 31 31 GLN NE2 N 15 108.20 . . 1 . . . . . . . . 4042 2 33 . 1 1 32 32 LEU N N 15 123.55 . . 1 . . . . . . . . 4042 2 34 . 1 1 33 33 CYS H H 1 9.28 . . 1 . . . . . . . . 4042 2 35 . 1 1 33 33 CYS HB2 H 1 16.93 . . 2 . . . . . . . . 4042 2 36 . 1 1 33 33 CYS HB3 H 1 7.72 . . 2 . . . . . . . . 4042 2 37 . 1 1 33 33 CYS N N 15 128.93 . . 1 . . . . . . . . 4042 2 38 . 1 1 34 34 GLU N N 15 109.28 . . 1 . . . . . . . . 4042 2 39 . 1 1 35 35 ASN N N 15 116.75 . . 1 . . . . . . . . 4042 2 40 . 1 1 35 35 ASN ND2 N 15 115.96 . . 1 . . . . . . . . 4042 2 41 . 1 1 37 37 ALA N N 15 138.97 . . 1 . . . . . . . . 4042 2 42 . 1 1 40 40 GLY N N 15 118.99 . . 1 . . . . . . . . 4042 2 43 . 1 1 41 41 GLU N N 15 114.33 . . 1 . . . . . . . . 4042 2 44 . 1 1 42 42 ALA N N 15 123.61 . . 1 . . . . . . . . 4042 2 45 . 1 1 43 43 VAL N N 15 120.70 . . 1 . . . . . . . . 4042 2 46 . 1 1 44 44 GLN N N 15 116.89 . . 1 . . . . . . . . 4042 2 47 . 1 1 44 44 GLN NE2 N 15 111.89 . . 1 . . . . . . . . 4042 2 48 . 1 1 45 45 ASP N N 15 121.47 . . 1 . . . . . . . . 4042 2 49 . 1 1 46 46 GLY N N 15 106.99 . . 1 . . . . . . . . 4042 2 50 . 1 1 47 47 TRP N N 15 121.69 . . 1 . . . . . . . . 4042 2 51 . 1 1 48 48 GLY N N 15 112.24 . . 1 . . . . . . . . 4042 2 52 . 1 1 49 49 ARG N N 15 116.71 . . 1 . . . . . . . . 4042 2 53 . 1 1 49 49 ARG NE N 15 84.2 . . 1 . . . . . . . . 4042 2 54 . 1 1 50 50 CYS HB2 H 1 14.33 . . 2 . . . . . . . . 4042 2 55 . 1 1 50 50 CYS HB3 H 1 4.70 . . 2 . . . . . . . . 4042 2 56 . 1 1 50 50 CYS N N 15 137.27 . . 1 . . . . . . . . 4042 2 57 . 1 1 51 51 THR N N 15 126.14 . . 1 . . . . . . . . 4042 2 58 . 1 1 55 55 PHE N N 15 119.03 . . 1 . . . . . . . . 4042 2 59 . 1 1 57 57 GLU N N 15 115.87 . . 1 . . . . . . . . 4042 2 60 . 1 1 58 58 VAL N N 15 109.64 . . 1 . . . . . . . . 4042 2 61 . 1 1 59 59 LEU N N 15 119.44 . . 1 . . . . . . . . 4042 2 62 . 1 1 60 60 VAL N N 15 114.26 . . 1 . . . . . . . . 4042 2 63 . 1 1 61 61 LYS N N 15 125.28 . . 1 . . . . . . . . 4042 2 64 . 1 1 62 62 ALA N N 15 126.01 . . 1 . . . . . . . . 4042 2 65 . 1 1 63 63 GLU N N 15 109.46 . . 1 . . . . . . . . 4042 2 66 . 1 1 64 64 GLY N N 15 111.10 . . 1 . . . . . . . . 4042 2 67 . 1 1 67 67 SER N N 15 113.80 . . 1 . . . . . . . . 4042 2 68 . 1 1 68 68 VAL N N 15 142.76 . . 1 . . . . . . . . 4042 2 69 . 1 1 70 70 ALA N N 15 142.69 . . 1 . . . . . . . . 4042 2 70 . 1 1 72 72 ALA N N 15 125.38 . . 1 . . . . . . . . 4042 2 71 . 1 1 73 73 SER N N 15 119.78 . . 1 . . . . . . . . 4042 2 stop_ save_