data_4979 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4979 _Entry.Title ; 1H and 13C chemical shift assignments for the pheromone Er-23 from Euplotes raikovi ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-03-25 _Entry.Accession_date 2001-03-25 _Entry.Last_release_date 2001-11-09 _Entry.Original_release_date 2001-11-09 _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 Ralph Zahn . . . 4979 2 Fred Damberger . F. . 4979 3 Claudio Ortenzi . . . 4979 4 Pierangelo Luporini . . . 4979 5 Kurt Wuthrich . . . 4979 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4979 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 51 4979 '1H chemical shifts' 267 4979 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 . . 2001-11-09 2001-03-22 original author . 4979 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4820 'Pheromone Er-22 Luginbuhl' 4979 PDB 1HA8 'BMRB Entry Tracking System' 4979 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4979 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11700049 _Citation.Full_citation . _Citation.Title ; Communication: NMR structure of the Euplotes raikovi pheromone Er-23 and identification of its five disulfide bonds ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 313 _Citation.Journal_issue 5 _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 923 _Citation.Page_last 931 _Citation.Year 2001 _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 Ralph Zahn . . . 4979 1 2 Fred Damberger . F. . 4979 1 3 Claudio Ortenzi . . . 4979 1 4 Pierangelo Luporini . . . 4979 1 5 Kurt Wuthrich . . . 4979 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID cell-signaling 4979 1 'ciliate pheromone' 4979 1 'disulfide bond identification' 4979 1 disulfide-rich 4979 1 Er-23 4979 1 'Euplotes raikovi' 4979 1 'GA group' 4979 1 stop_ save_ save_reference_1 _Citation.Sf_category citations _Citation.Sf_framecode reference_1 _Citation.Entry_ID 4979 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11246857 _Citation.Full_citation ; Liu A, Luginbuhl P, Zerbe O, Ortenzi C, Luporini P, Wuthrich K. NMR structure of the pheromone Er-22 from Euplotes raikovi. J Biomol NMR. 2001 Jan;19(1):75-8. ; _Citation.Title 'NMR structure of the pheromone Er-22 from Euplotes raikovi.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 19 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _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 75 _Citation.Page_last 78 _Citation.Year 2001 _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 A. Liu A. . . 4979 2 2 P. Luginbuhl P. . . 4979 2 3 O. Zerbe O. . . 4979 2 4 C. Ortenzi C. . . 4979 2 5 P. Luporini P. . . 4979 2 6 K. Wuthrich K. . . 4979 2 stop_ save_ save_reference_2 _Citation.Sf_category citations _Citation.Sf_framecode reference_2 _Citation.Entry_ID 4979 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Bartels C., Xia T., Billeter M., Guntert P., Wuthrich K. J. Biomol. NMR, Vol.5, p1-10 (1995). ; _Citation.Title . _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_reference_3 _Citation.Sf_category citations _Citation.Sf_framecode reference_3 _Citation.Entry_ID 4979 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9367762 _Citation.Full_citation ; Guntert P, Mumenthaler C, Wuthrich K. Torsion angle dynamics for NMR structure calculation with the new program DYANA J Mol Biol. 1997 Oct 17;273(1):283-98. ; _Citation.Title 'Torsion angle dynamics for NMR structure calculation with the new program DYANA.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 273 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0022-2836 _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 283 _Citation.Page_last 298 _Citation.Year 1997 _Citation.Details ; The new program DYANA (DYnamics Algorithm for Nmr Applications) for efficient calculation of three-dimensional protein and nucleic acid structures from distance constraints and torsion angle constraints collected by nuclear magnetic resonance (NMR) experiments performs simulated annealing by molecular dynamics in torsion angle space and uses a fast recursive algorithm to integrate the equations of motions. Torsion angle dynamics can be more efficient than molecular dynamics in Cartesian coordinate space because of the reduced number of degrees of freedom and the concomitant absence of high-frequency bond and angle vibrations, which allows for the use of longer time-steps and/or higher temperatures in the structure calculation. It also represents a significant advance over the variable target function method in torsion angle space with the REDAC strategy used by the predecessor program DIANA. DYANA computation times per accepted conformer in the "bundle" used to represent the NMR structure compare favorably with those of other presently available structure calculation algorithms, and are of the order of 160 seconds for a protein of 165 amino acid residues when using a DEC Alpha 8400 5/300 computer. Test calculations starting from conformers with random torsion angle values further showed that DYANA is capable of efficient calculation of high-quality protein structures with up to 400 amino acid residues, and of nucleic acid structures. ; 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 P. Guntert P. . . 4979 4 2 C. Mumenthaler C. . . 4979 4 3 K. Wuthrich K. . . 4979 4 stop_ save_ save_reference_4 _Citation.Sf_category citations _Citation.Sf_framecode reference_4 _Citation.Entry_ID 4979 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8914272 _Citation.Full_citation ; Luginbuhl P, Guntert P, Billeter M, Wuthrich K. The new program OPAL for molecular dynamics simulations and energy refinements of biological macromolecules. J Biomol NMR. 1996 Sep;8(2):136-46. ; _Citation.Title 'The new program OPAL for molecular dynamics simulations and energy refinements of biological macromolecules.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 8 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _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 136 _Citation.Page_last 146 _Citation.Year 1996 _Citation.Details ; A new program for molecular dynamics (MD) simulation and energy refinement of biological macromolecules, OPAL, is introduced. Combined with the supporting program TRAJEC for the analysis of MD trajectories, OPAL affords high efficiency and flexibility for work with different force fields, and offers a user-friendly interface and extensive trajectory analysis capabilities. Salient features are computational speeds of up to 1.5 GFlops on vector supercomputers such as the NEC SX-3, ellipsoidal boundaries to reduce the system size for studies in explicit solvents, and natural treatment of the hydrostatic pressure. Practical applications of OPAL are illustrated with MD simulations of pure water, energy minimization of the NMR structure of the mixed disulfide of a mutant E. coli glutaredoxin with glutathione in different solvent models, and MD simulations of a small protein, pheromone Er-2, using either instantaneous or time-averaged NMR restraints, or no restraints. ; 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 P. Luginbuhl P. . . 4979 5 2 P. Guntert P. . . 4979 5 3 M. Billeter M. . . 4979 5 4 K. Wuthrich K. . . 4979 5 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Er-23 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Er-23 _Assembly.Entry_ID 4979 _Assembly.ID 1 _Assembly.Name 'Er-23 pheromone' _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 no _Assembly.Thiol_state 'all disulfide 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 4979 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 Er-23 1 $Er-23 . . . native . . . . . 4979 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 disulfide single . 1 . . CYS 3 3 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . 4979 1 2 disulfide single . 1 . . CYS 6 6 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . 4979 1 3 disulfide single . 1 . . CYS 13 13 SG . 1 . 1 CYS 47 47 SG . . . . . . . . . . 4979 1 4 disulfide single . 1 . . CYS 27 27 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . 4979 1 5 disulfide single . 1 . . CYS 35 35 SG . 1 . 1 CYS 51 51 SG . . . . . . . . . . 4979 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 1HA8 . . . . . . 4979 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Er-23 abbreviation 4979 1 'Er-23 pheromone' system 4979 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID pheromone 4979 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Er-23 _Entity.Sf_category entity _Entity.Sf_framecode Er-23 _Entity.Entry_ID 4979 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Er-23 pheromone' _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 ; GECEQCFSDGGDCTTCFNNG TGPCANCLAGYPAGCSNSDC TAFLSQCYGGC ; _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 51 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5095 _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 PDB 1HA8 . "Pheromone Er-23 From Euplotes Raikovi" . . . . . 100.00 51 100.00 100.00 1.76e-25 . . . . 4979 1 2 no SP P58547 . "RecName: Full=Mating pheromone Er-23; AltName: Full=Euplomone R23 [Euplotes raikovi]" . . . . . 100.00 51 100.00 100.00 1.76e-25 . . . . 4979 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Er-23 abbreviation 4979 1 'Er-23 pheromone' common 4979 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 . GLY . 4979 1 2 . GLU . 4979 1 3 . CYS . 4979 1 4 . GLU . 4979 1 5 . GLN . 4979 1 6 . CYS . 4979 1 7 . PHE . 4979 1 8 . SER . 4979 1 9 . ASP . 4979 1 10 . GLY . 4979 1 11 . GLY . 4979 1 12 . ASP . 4979 1 13 . CYS . 4979 1 14 . THR . 4979 1 15 . THR . 4979 1 16 . CYS . 4979 1 17 . PHE . 4979 1 18 . ASN . 4979 1 19 . ASN . 4979 1 20 . GLY . 4979 1 21 . THR . 4979 1 22 . GLY . 4979 1 23 . PRO . 4979 1 24 . CYS . 4979 1 25 . ALA . 4979 1 26 . ASN . 4979 1 27 . CYS . 4979 1 28 . LEU . 4979 1 29 . ALA . 4979 1 30 . GLY . 4979 1 31 . TYR . 4979 1 32 . PRO . 4979 1 33 . ALA . 4979 1 34 . GLY . 4979 1 35 . CYS . 4979 1 36 . SER . 4979 1 37 . ASN . 4979 1 38 . SER . 4979 1 39 . ASP . 4979 1 40 . CYS . 4979 1 41 . THR . 4979 1 42 . ALA . 4979 1 43 . PHE . 4979 1 44 . LEU . 4979 1 45 . SER . 4979 1 46 . GLN . 4979 1 47 . CYS . 4979 1 48 . TYR . 4979 1 49 . GLY . 4979 1 50 . GLY . 4979 1 51 . CYS . 4979 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 4979 1 . GLU 2 2 4979 1 . CYS 3 3 4979 1 . GLU 4 4 4979 1 . GLN 5 5 4979 1 . CYS 6 6 4979 1 . PHE 7 7 4979 1 . SER 8 8 4979 1 . ASP 9 9 4979 1 . GLY 10 10 4979 1 . GLY 11 11 4979 1 . ASP 12 12 4979 1 . CYS 13 13 4979 1 . THR 14 14 4979 1 . THR 15 15 4979 1 . CYS 16 16 4979 1 . PHE 17 17 4979 1 . ASN 18 18 4979 1 . ASN 19 19 4979 1 . GLY 20 20 4979 1 . THR 21 21 4979 1 . GLY 22 22 4979 1 . PRO 23 23 4979 1 . CYS 24 24 4979 1 . ALA 25 25 4979 1 . ASN 26 26 4979 1 . CYS 27 27 4979 1 . LEU 28 28 4979 1 . ALA 29 29 4979 1 . GLY 30 30 4979 1 . TYR 31 31 4979 1 . PRO 32 32 4979 1 . ALA 33 33 4979 1 . GLY 34 34 4979 1 . CYS 35 35 4979 1 . SER 36 36 4979 1 . ASN 37 37 4979 1 . SER 38 38 4979 1 . ASP 39 39 4979 1 . CYS 40 40 4979 1 . THR 41 41 4979 1 . ALA 42 42 4979 1 . PHE 43 43 4979 1 . LEU 44 44 4979 1 . SER 45 45 4979 1 . GLN 46 46 4979 1 . CYS 47 47 4979 1 . TYR 48 48 4979 1 . GLY 49 49 4979 1 . GLY 50 50 4979 1 . CYS 51 51 4979 1 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 4979 _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 $Er-23 . 5938 organism . 'Euplotes raikovi' 'Euplotes raikovi' . . Eukaryota . Euplotes raikovi H-3/GA-4 . . . . . . . . . . . . . . . . . . . . 4979 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 4979 _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 $Er-23 . 'purified from the natural source' 'Euplotes raikovi' . . . Euplotes raikovi H-3/GA-4 . . . . . . . . . . . . . . . . . . . ; H-3/GA-4 strain is homozygous for the Er-23 pheromone gene at the mat (mating-type) locus ; . . 4979 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4979 _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 'Er-23 pheromone' . . . 1 $Er-23 . . 1.0 . . mM . . . . 4979 1 2 H2O . . . . . . . 90 . . % . . . . 4979 1 3 D2O . . . . . . . 10 . . % . . . . 4979 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4979 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Er-23 pheromone' . . . 1 $Er-23 . . 1.0 . . mM . . . . 4979 2 2 D2O . . . . . . . 100 . . % . . . . 4979 2 stop_ save_ ####################### # Sample conditions # ####################### save_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_1 _Sample_condition_list.Entry_ID 4979 _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 4.6 0.1 n/a 4979 1 temperature 290 1 K 4979 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 4979 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details ; Bartels C.,Xia T., Billeter M., Guntert P., Wuthrich K. J. Biomol. NMR, Vol.5, p.1-10. (1995) ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'assisted resonance assignment' 4979 1 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 4979 _Software.ID 2 _Software.Name DYANA _Software.Version . _Software.Details ; Guntert P., Mumenthaler C., Wuthrich K. J.Mol.Biol., Vol.273, p.283-298 (1997) ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automatic NOESY chemical shift assignment' 4979 2 'automatic structure calculation' 4979 2 stop_ save_ save_OPAL _Software.Sf_category software _Software.Sf_framecode OPAL _Software.Entry_ID 4979 _Software.ID 3 _Software.Name OPAL _Software.Version . _Software.Details ; Luginbuhl, P., Guntert P., Billeter M., Wuthrich K. J. Biomol. NMR Vol.8, p.136-146. (1996) ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Structure Refinement in simulated H2O bath' 4979 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 4979 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity-plus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4979 _NMR_spectrometer.ID 2 _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 4979 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian Unity-plus . 750 . . . 4979 1 2 NMR_spectrometer_2 Bruker AMX . 600 . . . 4979 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 4979 _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 'E.COSY, 2Q-COSY & 1H-13C HSQC recorded in D2O' . . . . . . . . . . . . . . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 4979 1 2 'NOESY in H2O' . . . . . . . . . . . . . . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 4979 1 3 'ZQ-suppressed NOESY in D2O' . . . . . . . . . . . . . . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 4979 1 4 'other experiments recorded in H2O & D2O' . . . . . . . . . . . . . . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 4979 1 stop_ 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 4979 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect . . . . . . . . . . 4979 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4979 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_Er-23_1H_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Er-23_1H_shifts _Assigned_chem_shift_list.Entry_ID 4979 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_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 . 4979 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.77 0.02 . 2 . . . . . . . . 4979 1 2 . 1 1 1 1 GLY HA3 H 1 3.63 0.02 . 2 . . . . . . . . 4979 1 3 . 1 1 1 1 GLY CA C 13 43.6 0.1 . 1 . . . . . . . . 4979 1 4 . 1 1 2 2 GLU H H 1 9.00 0.02 . 1 . . . . . . . . 4979 1 5 . 1 1 2 2 GLU HA H 1 4.08 0.02 . 1 . . . . . . . . 4979 1 6 . 1 1 2 2 GLU HB2 H 1 2.05 0.02 . 1 . . . . . . . . 4979 1 7 . 1 1 2 2 GLU HB3 H 1 2.05 0.02 . 1 . . . . . . . . 4979 1 8 . 1 1 2 2 GLU HG2 H 1 2.43 0.02 . 2 . . . . . . . . 4979 1 9 . 1 1 2 2 GLU HG3 H 1 2.38 0.02 . 2 . . . . . . . . 4979 1 10 . 1 1 2 2 GLU CA C 13 58.9 0.1 . 1 . . . . . . . . 4979 1 11 . 1 1 3 3 CYS H H 1 10.65 0.02 . 1 . . . . . . . . 4979 1 12 . 1 1 3 3 CYS HA H 1 4.36 0.02 . 1 . . . . . . . . 4979 1 13 . 1 1 3 3 CYS HB2 H 1 2.88 0.02 . 2 . . . . . . . . 4979 1 14 . 1 1 3 3 CYS HB3 H 1 3.52 0.02 . 2 . . . . . . . . 4979 1 15 . 1 1 3 3 CYS CA C 13 58.6 0.1 . 1 . . . . . . . . 4979 1 16 . 1 1 4 4 GLU H H 1 9.26 0.02 . 1 . . . . . . . . 4979 1 17 . 1 1 4 4 GLU HA H 1 4.19 0.02 . 1 . . . . . . . . 4979 1 18 . 1 1 4 4 GLU HB2 H 1 2.15 0.02 . 2 . . . . . . . . 4979 1 19 . 1 1 4 4 GLU HB3 H 1 2.09 0.02 . 2 . . . . . . . . 4979 1 20 . 1 1 4 4 GLU HG2 H 1 2.85 0.02 . 2 . . . . . . . . 4979 1 21 . 1 1 4 4 GLU HG3 H 1 2.25 0.02 . 2 . . . . . . . . 4979 1 22 . 1 1 4 4 GLU CA C 13 59.7 0.1 . 1 . . . . . . . . 4979 1 23 . 1 1 5 5 GLN H H 1 8.70 0.02 . 1 . . . . . . . . 4979 1 24 . 1 1 5 5 GLN HA H 1 3.88 0.02 . 1 . . . . . . . . 4979 1 25 . 1 1 5 5 GLN HB2 H 1 2.16 0.02 . 2 . . . . . . . . 4979 1 26 . 1 1 5 5 GLN HB3 H 1 1.94 0.02 . 2 . . . . . . . . 4979 1 27 . 1 1 5 5 GLN HG2 H 1 2.38 0.02 . 1 . . . . . . . . 4979 1 28 . 1 1 5 5 GLN HG3 H 1 2.38 0.02 . 1 . . . . . . . . 4979 1 29 . 1 1 5 5 GLN HE21 H 1 7.82 0.02 . 1 . . . . . . . . 4979 1 30 . 1 1 5 5 GLN HE22 H 1 6.84 0.02 . 1 . . . . . . . . 4979 1 31 . 1 1 5 5 GLN CA C 13 58.0 0.1 . 1 . . . . . . . . 4979 1 32 . 1 1 6 6 CYS H H 1 7.61 0.02 . 1 . . . . . . . . 4979 1 33 . 1 1 6 6 CYS HA H 1 4.19 0.02 . 1 . . . . . . . . 4979 1 34 . 1 1 6 6 CYS HB2 H 1 3.34 0.02 . 1 . . . . . . . . 4979 1 35 . 1 1 6 6 CYS HB3 H 1 3.54 0.02 . 1 . . . . . . . . 4979 1 36 . 1 1 6 6 CYS CA C 13 60.3 0.1 . 1 . . . . . . . . 4979 1 37 . 1 1 7 7 PHE H H 1 7.68 0.02 . 1 . . . . . . . . 4979 1 38 . 1 1 7 7 PHE HA H 1 4.01 0.02 . 1 . . . . . . . . 4979 1 39 . 1 1 7 7 PHE HB2 H 1 3.14 0.02 . 1 . . . . . . . . 4979 1 40 . 1 1 7 7 PHE HB3 H 1 3.09 0.02 . 1 . . . . . . . . 4979 1 41 . 1 1 7 7 PHE HD1 H 1 7.43 0.02 . 1 . . . . . . . . 4979 1 42 . 1 1 7 7 PHE HD2 H 1 7.43 0.02 . 1 . . . . . . . . 4979 1 43 . 1 1 7 7 PHE HE1 H 1 7.38 0.02 . 1 . . . . . . . . 4979 1 44 . 1 1 7 7 PHE HE2 H 1 7.38 0.02 . 1 . . . . . . . . 4979 1 45 . 1 1 7 7 PHE HZ H 1 7.21 0.02 . 1 . . . . . . . . 4979 1 46 . 1 1 7 7 PHE CA C 13 61.8 0.1 . 1 . . . . . . . . 4979 1 47 . 1 1 8 8 SER H H 1 8.81 0.02 . 1 . . . . . . . . 4979 1 48 . 1 1 8 8 SER HA H 1 4.24 0.02 . 1 . . . . . . . . 4979 1 49 . 1 1 8 8 SER HB2 H 1 3.95 0.02 . 1 . . . . . . . . 4979 1 50 . 1 1 8 8 SER HB3 H 1 3.95 0.02 . 1 . . . . . . . . 4979 1 51 . 1 1 8 8 SER CA C 13 65.3 0.1 . 1 . . . . . . . . 4979 1 52 . 1 1 9 9 ASP H H 1 8.06 0.02 . 1 . . . . . . . . 4979 1 53 . 1 1 9 9 ASP HA H 1 4.70 0.02 . 1 . . . . . . . . 4979 1 54 . 1 1 9 9 ASP HB2 H 1 2.92 0.02 . 2 . . . . . . . . 4979 1 55 . 1 1 9 9 ASP HB3 H 1 2.66 0.02 . 2 . . . . . . . . 4979 1 56 . 1 1 9 9 ASP CA C 13 52.1 0.1 . 1 . . . . . . . . 4979 1 57 . 1 1 10 10 GLY H H 1 7.79 0.02 . 1 . . . . . . . . 4979 1 58 . 1 1 10 10 GLY HA2 H 1 3.77 0.02 . 1 . . . . . . . . 4979 1 59 . 1 1 10 10 GLY HA3 H 1 4.38 0.02 . 1 . . . . . . . . 4979 1 60 . 1 1 10 10 GLY CA C 13 45.0 0.1 . 1 . . . . . . . . 4979 1 61 . 1 1 11 11 GLY H H 1 7.99 0.02 . 1 . . . . . . . . 4979 1 62 . 1 1 11 11 GLY HA2 H 1 3.91 0.02 . 1 . . . . . . . . 4979 1 63 . 1 1 11 11 GLY HA3 H 1 3.35 0.02 . 1 . . . . . . . . 4979 1 64 . 1 1 11 11 GLY CA C 13 44.5 0.1 . 1 . . . . . . . . 4979 1 65 . 1 1 12 12 ASP H H 1 7.53 0.02 . 1 . . . . . . . . 4979 1 66 . 1 1 12 12 ASP HA H 1 4.69 0.02 . 1 . . . . . . . . 4979 1 67 . 1 1 12 12 ASP HB2 H 1 2.69 0.02 . 2 . . . . . . . . 4979 1 68 . 1 1 12 12 ASP HB3 H 1 3.18 0.02 . 2 . . . . . . . . 4979 1 69 . 1 1 12 12 ASP CA C 13 55.7 0.1 . 1 . . . . . . . . 4979 1 70 . 1 1 13 13 CYS H H 1 8.54 0.02 . 1 . . . . . . . . 4979 1 71 . 1 1 13 13 CYS HA H 1 4.49 0.02 . 1 . . . . . . . . 4979 1 72 . 1 1 13 13 CYS HB2 H 1 2.96 0.02 . 2 . . . . . . . . 4979 1 73 . 1 1 13 13 CYS HB3 H 1 3.04 0.02 . 2 . . . . . . . . 4979 1 74 . 1 1 13 13 CYS CA C 13 59.2 0.1 . 1 . . . . . . . . 4979 1 75 . 1 1 14 14 THR H H 1 8.36 0.02 . 1 . . . . . . . . 4979 1 76 . 1 1 14 14 THR HA H 1 4.24 0.02 . 1 . . . . . . . . 4979 1 77 . 1 1 14 14 THR HB H 1 4.42 0.02 . 1 . . . . . . . . 4979 1 78 . 1 1 14 14 THR HG21 H 1 1.27 0.02 . 1 . . . . . . . . 4979 1 79 . 1 1 14 14 THR HG22 H 1 1.27 0.02 . 1 . . . . . . . . 4979 1 80 . 1 1 14 14 THR HG23 H 1 1.27 0.02 . 1 . . . . . . . . 4979 1 81 . 1 1 14 14 THR CA C 13 66.3 0.1 . 1 . . . . . . . . 4979 1 82 . 1 1 15 15 THR H H 1 9.39 0.02 . 1 . . . . . . . . 4979 1 83 . 1 1 15 15 THR HA H 1 4.20 0.02 . 1 . . . . . . . . 4979 1 84 . 1 1 15 15 THR HB H 1 4.14 0.02 . 1 . . . . . . . . 4979 1 85 . 1 1 15 15 THR HG21 H 1 1.27 0.02 . 1 . . . . . . . . 4979 1 86 . 1 1 15 15 THR HG22 H 1 1.27 0.02 . 1 . . . . . . . . 4979 1 87 . 1 1 15 15 THR HG23 H 1 1.27 0.02 . 1 . . . . . . . . 4979 1 88 . 1 1 15 15 THR CA C 13 60.3 0.1 . 1 . . . . . . . . 4979 1 89 . 1 1 16 16 CYS H H 1 8.57 0.02 . 1 . . . . . . . . 4979 1 90 . 1 1 16 16 CYS HA H 1 4.65 0.02 . 1 . . . . . . . . 4979 1 91 . 1 1 16 16 CYS HB2 H 1 2.55 0.02 . 1 . . . . . . . . 4979 1 92 . 1 1 16 16 CYS HB3 H 1 2.95 0.02 . 1 . . . . . . . . 4979 1 93 . 1 1 16 16 CYS CA C 13 55.4 0.1 . 1 . . . . . . . . 4979 1 94 . 1 1 17 17 PHE H H 1 7.64 0.02 . 1 . . . . . . . . 4979 1 95 . 1 1 17 17 PHE HA H 1 4.35 0.02 . 1 . . . . . . . . 4979 1 96 . 1 1 17 17 PHE HB2 H 1 3.45 0.02 . 1 . . . . . . . . 4979 1 97 . 1 1 17 17 PHE HB3 H 1 3.45 0.02 . 1 . . . . . . . . 4979 1 98 . 1 1 17 17 PHE HD1 H 1 7.29 0.02 . 1 . . . . . . . . 4979 1 99 . 1 1 17 17 PHE HD2 H 1 7.29 0.02 . 1 . . . . . . . . 4979 1 100 . 1 1 17 17 PHE HE1 H 1 7.47 0.02 . 1 . . . . . . . . 4979 1 101 . 1 1 17 17 PHE HE2 H 1 7.47 0.02 . 1 . . . . . . . . 4979 1 102 . 1 1 17 17 PHE HZ H 1 7.37 0.02 . 1 . . . . . . . . 4979 1 103 . 1 1 17 17 PHE CA C 13 58.1 0.1 . 1 . . . . . . . . 4979 1 104 . 1 1 18 18 ASN H H 1 8.69 0.02 . 1 . . . . . . . . 4979 1 105 . 1 1 18 18 ASN HA H 1 4.39 0.02 . 1 . . . . . . . . 4979 1 106 . 1 1 18 18 ASN HB2 H 1 2.56 0.02 . 1 . . . . . . . . 4979 1 107 . 1 1 18 18 ASN HB3 H 1 2.81 0.02 . 1 . . . . . . . . 4979 1 108 . 1 1 18 18 ASN HD21 H 1 7.31 0.02 . 1 . . . . . . . . 4979 1 109 . 1 1 18 18 ASN HD22 H 1 6.70 0.02 . 1 . . . . . . . . 4979 1 110 . 1 1 18 18 ASN CA C 13 53.1 0.1 . 1 . . . . . . . . 4979 1 111 . 1 1 19 19 ASN H H 1 9.36 0.02 . 1 . . . . . . . . 4979 1 112 . 1 1 19 19 ASN HA H 1 4.23 0.02 . 1 . . . . . . . . 4979 1 113 . 1 1 19 19 ASN HB2 H 1 2.63 0.02 . 2 . . . . . . . . 4979 1 114 . 1 1 19 19 ASN HB3 H 1 2.99 0.02 . 2 . . . . . . . . 4979 1 115 . 1 1 19 19 ASN HD21 H 1 7.54 0.02 . 1 . . . . . . . . 4979 1 116 . 1 1 19 19 ASN HD22 H 1 6.86 0.02 . 1 . . . . . . . . 4979 1 117 . 1 1 19 19 ASN CA C 13 54.4 0.1 . 1 . . . . . . . . 4979 1 118 . 1 1 20 20 GLY H H 1 5.65 0.02 . 1 . . . . . . . . 4979 1 119 . 1 1 20 20 GLY HA2 H 1 4.27 0.02 . 1 . . . . . . . . 4979 1 120 . 1 1 20 20 GLY HA3 H 1 2.79 0.02 . 1 . . . . . . . . 4979 1 121 . 1 1 20 20 GLY CA C 13 45.0 0.1 . 1 . . . . . . . . 4979 1 122 . 1 1 21 21 THR H H 1 7.45 0.02 . 1 . . . . . . . . 4979 1 123 . 1 1 21 21 THR HA H 1 4.55 0.02 . 1 . . . . . . . . 4979 1 124 . 1 1 21 21 THR HB H 1 4.36 0.02 . 1 . . . . . . . . 4979 1 125 . 1 1 21 21 THR HG21 H 1 1.01 0.02 . 1 . . . . . . . . 4979 1 126 . 1 1 21 21 THR HG22 H 1 1.01 0.02 . 1 . . . . . . . . 4979 1 127 . 1 1 21 21 THR HG23 H 1 1.01 0.02 . 1 . . . . . . . . 4979 1 128 . 1 1 21 21 THR CA C 13 60.8 0.1 . 1 . . . . . . . . 4979 1 129 . 1 1 22 22 GLY H H 1 7.73 0.02 . 1 . . . . . . . . 4979 1 130 . 1 1 22 22 GLY HA2 H 1 4.45 0.02 . 1 . . . . . . . . 4979 1 131 . 1 1 22 22 GLY HA3 H 1 3.20 0.02 . 1 . . . . . . . . 4979 1 132 . 1 1 22 22 GLY CA C 13 44.2 0.1 . 1 . . . . . . . . 4979 1 133 . 1 1 23 23 PRO HA H 1 4.39 0.02 . 1 . . . . . . . . 4979 1 134 . 1 1 23 23 PRO HB2 H 1 1.67 0.02 . 1 . . . . . . . . 4979 1 135 . 1 1 23 23 PRO HB3 H 1 2.15 0.02 . 1 . . . . . . . . 4979 1 136 . 1 1 23 23 PRO HG2 H 1 2.01 0.02 . 1 . . . . . . . . 4979 1 137 . 1 1 23 23 PRO HG3 H 1 2.15 0.02 . 1 . . . . . . . . 4979 1 138 . 1 1 23 23 PRO HD2 H 1 3.72 0.02 . 1 . . . . . . . . 4979 1 139 . 1 1 23 23 PRO HD3 H 1 3.79 0.02 . 1 . . . . . . . . 4979 1 140 . 1 1 23 23 PRO CA C 13 61.0 0.1 . 1 . . . . . . . . 4979 1 141 . 1 1 24 24 CYS H H 1 7.61 0.02 . 1 . . . . . . . . 4979 1 142 . 1 1 24 24 CYS HA H 1 4.41 0.02 . 1 . . . . . . . . 4979 1 143 . 1 1 24 24 CYS HB2 H 1 1.30 0.02 . 1 . . . . . . . . 4979 1 144 . 1 1 24 24 CYS HB3 H 1 1.30 0.02 . 1 . . . . . . . . 4979 1 145 . 1 1 24 24 CYS CA C 13 54.3 0.1 . 1 . . . . . . . . 4979 1 146 . 1 1 25 25 ALA H H 1 7.85 0.02 . 1 . . . . . . . . 4979 1 147 . 1 1 25 25 ALA HA H 1 4.10 0.02 . 1 . . . . . . . . 4979 1 148 . 1 1 25 25 ALA HB1 H 1 1.23 0.02 . 1 . . . . . . . . 4979 1 149 . 1 1 25 25 ALA HB2 H 1 1.23 0.02 . 1 . . . . . . . . 4979 1 150 . 1 1 25 25 ALA HB3 H 1 1.23 0.02 . 1 . . . . . . . . 4979 1 151 . 1 1 25 25 ALA CA C 13 56.6 0.1 . 1 . . . . . . . . 4979 1 152 . 1 1 26 26 ASN H H 1 8.81 0.02 . 1 . . . . . . . . 4979 1 153 . 1 1 26 26 ASN HA H 1 4.50 0.02 . 1 . . . . . . . . 4979 1 154 . 1 1 26 26 ASN HB2 H 1 2.78 0.02 . 1 . . . . . . . . 4979 1 155 . 1 1 26 26 ASN HB3 H 1 2.78 0.02 . 1 . . . . . . . . 4979 1 156 . 1 1 26 26 ASN HD21 H 1 7.55 0.02 . 1 . . . . . . . . 4979 1 157 . 1 1 26 26 ASN HD22 H 1 6.83 0.02 . 1 . . . . . . . . 4979 1 158 . 1 1 26 26 ASN CA C 13 54.7 0.1 . 1 . . . . . . . . 4979 1 159 . 1 1 27 27 CYS H H 1 7.80 0.02 . 1 . . . . . . . . 4979 1 160 . 1 1 27 27 CYS HA H 1 4.59 0.02 . 1 . . . . . . . . 4979 1 161 . 1 1 27 27 CYS HB2 H 1 3.42 0.02 . 1 . . . . . . . . 4979 1 162 . 1 1 27 27 CYS HB3 H 1 3.00 0.02 . 1 . . . . . . . . 4979 1 163 . 1 1 27 27 CYS CA C 13 55.4 0.1 . 1 . . . . . . . . 4979 1 164 . 1 1 28 28 LEU H H 1 7.54 0.02 . 1 . . . . . . . . 4979 1 165 . 1 1 28 28 LEU HA H 1 4.20 0.02 . 1 . . . . . . . . 4979 1 166 . 1 1 28 28 LEU HB2 H 1 1.66 0.02 . 1 . . . . . . . . 4979 1 167 . 1 1 28 28 LEU HB3 H 1 1.62 0.02 . 1 . . . . . . . . 4979 1 168 . 1 1 28 28 LEU HG H 1 1.36 0.02 . 1 . . . . . . . . 4979 1 169 . 1 1 28 28 LEU HD11 H 1 0.45 0.02 . 2 . . . . . . . . 4979 1 170 . 1 1 28 28 LEU HD12 H 1 0.45 0.02 . 2 . . . . . . . . 4979 1 171 . 1 1 28 28 LEU HD13 H 1 0.45 0.02 . 2 . . . . . . . . 4979 1 172 . 1 1 28 28 LEU HD21 H 1 0.12 0.02 . 2 . . . . . . . . 4979 1 173 . 1 1 28 28 LEU HD22 H 1 0.12 0.02 . 2 . . . . . . . . 4979 1 174 . 1 1 28 28 LEU HD23 H 1 0.12 0.02 . 2 . . . . . . . . 4979 1 175 . 1 1 28 28 LEU CA C 13 55.3 0.1 . 1 . . . . . . . . 4979 1 176 . 1 1 29 29 ALA H H 1 7.34 0.02 . 1 . . . . . . . . 4979 1 177 . 1 1 29 29 ALA HA H 1 4.28 0.02 . 1 . . . . . . . . 4979 1 178 . 1 1 29 29 ALA HB1 H 1 1.45 0.02 . 1 . . . . . . . . 4979 1 179 . 1 1 29 29 ALA HB2 H 1 1.45 0.02 . 1 . . . . . . . . 4979 1 180 . 1 1 29 29 ALA HB3 H 1 1.45 0.02 . 1 . . . . . . . . 4979 1 181 . 1 1 29 29 ALA CA C 13 55.4 0.1 . 1 . . . . . . . . 4979 1 182 . 1 1 30 30 GLY H H 1 9.34 0.02 . 1 . . . . . . . . 4979 1 183 . 1 1 30 30 GLY HA2 H 1 3.91 0.02 . 1 . . . . . . . . 4979 1 184 . 1 1 30 30 GLY HA3 H 1 3.82 0.02 . 1 . . . . . . . . 4979 1 185 . 1 1 30 30 GLY CA C 13 46.7 0.1 . 1 . . . . . . . . 4979 1 186 . 1 1 31 31 TYR H H 1 7.37 0.02 . 1 . . . . . . . . 4979 1 187 . 1 1 31 31 TYR HA H 1 4.71 0.02 . 1 . . . . . . . . 4979 1 188 . 1 1 31 31 TYR HB2 H 1 2.78 0.02 . 1 . . . . . . . . 4979 1 189 . 1 1 31 31 TYR HB3 H 1 3.10 0.02 . 1 . . . . . . . . 4979 1 190 . 1 1 31 31 TYR HD1 H 1 6.97 0.02 . 1 . . . . . . . . 4979 1 191 . 1 1 31 31 TYR HD2 H 1 6.97 0.02 . 1 . . . . . . . . 4979 1 192 . 1 1 31 31 TYR HE1 H 1 6.73 0.02 . 1 . . . . . . . . 4979 1 193 . 1 1 31 31 TYR HE2 H 1 6.73 0.02 . 1 . . . . . . . . 4979 1 194 . 1 1 31 31 TYR CA C 13 54.2 0.1 . 1 . . . . . . . . 4979 1 195 . 1 1 32 32 PRO HA H 1 4.72 0.02 . 1 . . . . . . . . 4979 1 196 . 1 1 32 32 PRO HB2 H 1 0.88 0.02 . 1 . . . . . . . . 4979 1 197 . 1 1 32 32 PRO HB3 H 1 2.10 0.02 . 1 . . . . . . . . 4979 1 198 . 1 1 32 32 PRO HG2 H 1 1.34 0.02 . 1 . . . . . . . . 4979 1 199 . 1 1 32 32 PRO HG3 H 1 1.68 0.02 . 1 . . . . . . . . 4979 1 200 . 1 1 32 32 PRO HD2 H 1 3.33 0.02 . 2 . . . . . . . . 4979 1 201 . 1 1 32 32 PRO HD3 H 1 3.30 0.02 . 2 . . . . . . . . 4979 1 202 . 1 1 32 32 PRO CA C 13 57.7 0.1 . 1 . . . . . . . . 4979 1 203 . 1 1 33 33 ALA H H 1 9.22 0.02 . 1 . . . . . . . . 4979 1 204 . 1 1 33 33 ALA HA H 1 3.94 0.02 . 1 . . . . . . . . 4979 1 205 . 1 1 33 33 ALA HB1 H 1 1.38 0.02 . 1 . . . . . . . . 4979 1 206 . 1 1 33 33 ALA HB2 H 1 1.38 0.02 . 1 . . . . . . . . 4979 1 207 . 1 1 33 33 ALA HB3 H 1 1.38 0.02 . 1 . . . . . . . . 4979 1 208 . 1 1 33 33 ALA CA C 13 56.2 0.1 . 1 . . . . . . . . 4979 1 209 . 1 1 34 34 GLY H H 1 9.54 0.02 . 1 . . . . . . . . 4979 1 210 . 1 1 34 34 GLY HA2 H 1 3.99 0.02 . 1 . . . . . . . . 4979 1 211 . 1 1 34 34 GLY HA3 H 1 3.88 0.02 . 1 . . . . . . . . 4979 1 212 . 1 1 34 34 GLY CA C 13 46.2 0.1 . 1 . . . . . . . . 4979 1 213 . 1 1 35 35 CYS H H 1 7.86 0.02 . 1 . . . . . . . . 4979 1 214 . 1 1 35 35 CYS HA H 1 4.25 0.02 . 1 . . . . . . . . 4979 1 215 . 1 1 35 35 CYS HB2 H 1 3.03 0.02 . 2 . . . . . . . . 4979 1 216 . 1 1 35 35 CYS HB3 H 1 2.90 0.02 . 2 . . . . . . . . 4979 1 217 . 1 1 35 35 CYS CA C 13 61.7 0.1 . 1 . . . . . . . . 4979 1 218 . 1 1 36 36 SER H H 1 7.65 0.02 . 1 . . . . . . . . 4979 1 219 . 1 1 36 36 SER HA H 1 4.44 0.02 . 1 . . . . . . . . 4979 1 220 . 1 1 36 36 SER HB2 H 1 3.89 0.02 . 2 . . . . . . . . 4979 1 221 . 1 1 36 36 SER HB3 H 1 3.93 0.02 . 2 . . . . . . . . 4979 1 222 . 1 1 36 36 SER CA C 13 68.4 0.1 . 1 . . . . . . . . 4979 1 223 . 1 1 37 37 ASN H H 1 7.60 0.02 . 1 . . . . . . . . 4979 1 224 . 1 1 37 37 ASN HA H 1 4.88 0.02 . 1 . . . . . . . . 4979 1 225 . 1 1 37 37 ASN HB2 H 1 3.17 0.02 . 1 . . . . . . . . 4979 1 226 . 1 1 37 37 ASN HB3 H 1 2.77 0.02 . 1 . . . . . . . . 4979 1 227 . 1 1 37 37 ASN HD21 H 1 7.75 0.02 . 1 . . . . . . . . 4979 1 228 . 1 1 37 37 ASN HD22 H 1 7.19 0.02 . 1 . . . . . . . . 4979 1 229 . 1 1 37 37 ASN CA C 13 51.1 0.1 . 1 . . . . . . . . 4979 1 230 . 1 1 38 38 SER H H 1 9.24 0.02 . 1 . . . . . . . . 4979 1 231 . 1 1 38 38 SER HA H 1 4.27 0.02 . 1 . . . . . . . . 4979 1 232 . 1 1 38 38 SER HB2 H 1 4.05 0.02 . 2 . . . . . . . . 4979 1 233 . 1 1 38 38 SER HB3 H 1 3.97 0.02 . 2 . . . . . . . . 4979 1 234 . 1 1 38 38 SER CA C 13 61.2 0.1 . 1 . . . . . . . . 4979 1 235 . 1 1 39 39 ASP H H 1 8.35 0.02 . 1 . . . . . . . . 4979 1 236 . 1 1 39 39 ASP HA H 1 4.95 0.02 . 1 . . . . . . . . 4979 1 237 . 1 1 39 39 ASP HB2 H 1 2.62 0.02 . 2 . . . . . . . . 4979 1 238 . 1 1 39 39 ASP HB3 H 1 2.51 0.02 . 2 . . . . . . . . 4979 1 239 . 1 1 39 39 ASP CA C 13 55.2 0.1 . 1 . . . . . . . . 4979 1 240 . 1 1 40 40 CYS H H 1 8.46 0.02 . 1 . . . . . . . . 4979 1 241 . 1 1 40 40 CYS HA H 1 5.03 0.02 . 1 . . . . . . . . 4979 1 242 . 1 1 40 40 CYS HB2 H 1 3.55 0.02 . 1 . . . . . . . . 4979 1 243 . 1 1 40 40 CYS HB3 H 1 2.92 0.02 . 1 . . . . . . . . 4979 1 244 . 1 1 40 40 CYS CA C 13 54.6 0.1 . 1 . . . . . . . . 4979 1 245 . 1 1 41 41 THR H H 1 7.74 0.02 . 1 . . . . . . . . 4979 1 246 . 1 1 41 41 THR HA H 1 3.75 0.02 . 1 . . . . . . . . 4979 1 247 . 1 1 41 41 THR HB H 1 4.01 0.02 . 1 . . . . . . . . 4979 1 248 . 1 1 41 41 THR HG21 H 1 1.31 0.02 . 1 . . . . . . . . 4979 1 249 . 1 1 41 41 THR HG22 H 1 1.31 0.02 . 1 . . . . . . . . 4979 1 250 . 1 1 41 41 THR HG23 H 1 1.31 0.02 . 1 . . . . . . . . 4979 1 251 . 1 1 41 41 THR CA C 13 67.8 0.1 . 1 . . . . . . . . 4979 1 252 . 1 1 42 42 ALA H H 1 8.66 0.02 . 1 . . . . . . . . 4979 1 253 . 1 1 42 42 ALA HA H 1 4.07 0.02 . 1 . . . . . . . . 4979 1 254 . 1 1 42 42 ALA HB1 H 1 1.22 0.02 . 1 . . . . . . . . 4979 1 255 . 1 1 42 42 ALA HB2 H 1 1.22 0.02 . 1 . . . . . . . . 4979 1 256 . 1 1 42 42 ALA HB3 H 1 1.22 0.02 . 1 . . . . . . . . 4979 1 257 . 1 1 42 42 ALA CA C 13 55.4 0.1 . 1 . . . . . . . . 4979 1 258 . 1 1 43 43 PHE H H 1 8.22 0.02 . 1 . . . . . . . . 4979 1 259 . 1 1 43 43 PHE HA H 1 3.83 0.02 . 1 . . . . . . . . 4979 1 260 . 1 1 43 43 PHE HB2 H 1 3.20 0.02 . 1 . . . . . . . . 4979 1 261 . 1 1 43 43 PHE HB3 H 1 2.99 0.02 . 1 . . . . . . . . 4979 1 262 . 1 1 43 43 PHE HD1 H 1 7.38 0.02 . 1 . . . . . . . . 4979 1 263 . 1 1 43 43 PHE HD2 H 1 7.38 0.02 . 1 . . . . . . . . 4979 1 264 . 1 1 43 43 PHE HZ H 1 7.19 0.02 . 1 . . . . . . . . 4979 1 265 . 1 1 43 43 PHE CA C 13 60.2 0.1 . 1 . . . . . . . . 4979 1 266 . 1 1 44 44 LEU H H 1 8.67 0.02 . 1 . . . . . . . . 4979 1 267 . 1 1 44 44 LEU HA H 1 3.68 0.02 . 1 . . . . . . . . 4979 1 268 . 1 1 44 44 LEU HB2 H 1 2.12 0.02 . 1 . . . . . . . . 4979 1 269 . 1 1 44 44 LEU HB3 H 1 1.24 0.02 . 1 . . . . . . . . 4979 1 270 . 1 1 44 44 LEU HG H 1 1.92 0.02 . 1 . . . . . . . . 4979 1 271 . 1 1 44 44 LEU HD11 H 1 0.88 0.02 . 1 . . . . . . . . 4979 1 272 . 1 1 44 44 LEU HD12 H 1 0.88 0.02 . 1 . . . . . . . . 4979 1 273 . 1 1 44 44 LEU HD13 H 1 0.88 0.02 . 1 . . . . . . . . 4979 1 274 . 1 1 44 44 LEU HD21 H 1 0.73 0.02 . 1 . . . . . . . . 4979 1 275 . 1 1 44 44 LEU HD22 H 1 0.73 0.02 . 1 . . . . . . . . 4979 1 276 . 1 1 44 44 LEU HD23 H 1 0.73 0.02 . 1 . . . . . . . . 4979 1 277 . 1 1 44 44 LEU CA C 13 57.8 0.1 . 1 . . . . . . . . 4979 1 278 . 1 1 45 45 SER H H 1 8.33 0.02 . 1 . . . . . . . . 4979 1 279 . 1 1 45 45 SER HA H 1 4.36 0.02 . 1 . . . . . . . . 4979 1 280 . 1 1 45 45 SER HB2 H 1 3.89 0.02 . 2 . . . . . . . . 4979 1 281 . 1 1 45 45 SER HB3 H 1 3.85 0.02 . 2 . . . . . . . . 4979 1 282 . 1 1 45 45 SER CA C 13 58.6 0.1 . 1 . . . . . . . . 4979 1 283 . 1 1 46 46 GLN H H 1 8.65 0.02 . 1 . . . . . . . . 4979 1 284 . 1 1 46 46 GLN HA H 1 4.03 0.02 . 1 . . . . . . . . 4979 1 285 . 1 1 46 46 GLN HB2 H 1 2.04 0.02 . 1 . . . . . . . . 4979 1 286 . 1 1 46 46 GLN HB3 H 1 1.92 0.02 . 1 . . . . . . . . 4979 1 287 . 1 1 46 46 GLN HG2 H 1 2.36 0.02 . 2 . . . . . . . . 4979 1 288 . 1 1 46 46 GLN HG3 H 1 2.22 0.02 . 2 . . . . . . . . 4979 1 289 . 1 1 46 46 GLN HE21 H 1 7.13 0.02 . 2 . . . . . . . . 4979 1 290 . 1 1 46 46 GLN HE22 H 1 6.70 0.02 . 2 . . . . . . . . 4979 1 291 . 1 1 46 46 GLN CA C 13 58.3 0.1 . 1 . . . . . . . . 4979 1 292 . 1 1 47 47 CYS H H 1 8.15 0.02 . 1 . . . . . . . . 4979 1 293 . 1 1 47 47 CYS HA H 1 4.46 0.02 . 1 . . . . . . . . 4979 1 294 . 1 1 47 47 CYS HB2 H 1 2.04 0.02 . 2 . . . . . . . . 4979 1 295 . 1 1 47 47 CYS HB3 H 1 2.34 0.02 . 2 . . . . . . . . 4979 1 296 . 1 1 47 47 CYS CA C 13 58.4 0.1 . 1 . . . . . . . . 4979 1 297 . 1 1 48 48 TYR H H 1 6.91 0.02 . 1 . . . . . . . . 4979 1 298 . 1 1 48 48 TYR HA H 1 4.33 0.02 . 1 . . . . . . . . 4979 1 299 . 1 1 48 48 TYR HB2 H 1 2.42 0.02 . 1 . . . . . . . . 4979 1 300 . 1 1 48 48 TYR HB3 H 1 2.98 0.02 . 1 . . . . . . . . 4979 1 301 . 1 1 48 48 TYR HD1 H 1 6.43 0.02 . 1 . . . . . . . . 4979 1 302 . 1 1 48 48 TYR HD2 H 1 6.43 0.02 . 1 . . . . . . . . 4979 1 303 . 1 1 48 48 TYR HE1 H 1 6.21 0.02 . 1 . . . . . . . . 4979 1 304 . 1 1 48 48 TYR HE2 H 1 6.21 0.02 . 1 . . . . . . . . 4979 1 305 . 1 1 48 48 TYR CA C 13 59.5 0.1 . 1 . . . . . . . . 4979 1 306 . 1 1 49 49 GLY H H 1 7.51 0.02 . 1 . . . . . . . . 4979 1 307 . 1 1 49 49 GLY HA2 H 1 4.00 0.02 . 1 . . . . . . . . 4979 1 308 . 1 1 49 49 GLY HA3 H 1 3.88 0.02 . 1 . . . . . . . . 4979 1 309 . 1 1 49 49 GLY CA C 13 46.1 0.1 . 1 . . . . . . . . 4979 1 310 . 1 1 50 50 GLY H H 1 7.88 0.02 . 1 . . . . . . . . 4979 1 311 . 1 1 50 50 GLY HA2 H 1 4.13 0.02 . 1 . . . . . . . . 4979 1 312 . 1 1 50 50 GLY HA3 H 1 3.69 0.02 . 1 . . . . . . . . 4979 1 313 . 1 1 50 50 GLY CA C 13 44.4 0.1 . 1 . . . . . . . . 4979 1 314 . 1 1 51 51 CYS H H 1 8.03 0.02 . 1 . . . . . . . . 4979 1 315 . 1 1 51 51 CYS HA H 1 4.29 0.02 . 1 . . . . . . . . 4979 1 316 . 1 1 51 51 CYS HB2 H 1 3.31 0.02 . 2 . . . . . . . . 4979 1 317 . 1 1 51 51 CYS HB3 H 1 2.98 0.02 . 2 . . . . . . . . 4979 1 318 . 1 1 51 51 CYS CA C 13 57.4 0.1 . 1 . . . . . . . . 4979 1 stop_ save_