data_4980 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4980 _Entry.Title ; 1H and 15N sequential assignment and secondary structure of the monomeric N67D mutant of bovine seminal ribonuclease ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-03-25 _Entry.Accession_date 2001-03-25 _Entry.Last_release_date 2001-03-25 _Entry.Original_release_date 2001-03-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Orlando Crescenzi . . . . 4980 2 Alfonso Carotenuto . . . . 4980 3 Anna D'Ursi . M. . . 4980 4 Teodorico Tancredi . . . . 4980 5 Giuseppe D'Alessio . . . . 4980 6 Francesca Avitabile . . . . 4980 7 Delia Picone . . . . 4980 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4980 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 129 4980 '1H chemical shifts' 710 4980 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 2 . . 2019-02-04 2001-03-22 update BMRB 'update entry release, etc.' 4980 1 . . 2001-07-30 2001-03-22 original author 'original release' 4980 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4980 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to the Editor: 1H and 15N sequential assignment and secondary structure of the monomeric N67D mutant of bovine seminal ribonuclease ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 20 _Citation.Journal_issue 3 _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 289 _Citation.Page_last 290 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Orlando Crescenzi . . . . 4980 1 2 Alfonso Carotenuto . . . . 4980 1 3 Anna D'Ursi . M. . . 4980 1 4 Teodorico Tancredi . . . . 4980 1 5 Giuseppe D'Alessio . . . . 4980 1 6 Francesca Avitabile . . . . 4980 1 7 Delia Picone . . . . 4980 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'antitumor activity' 4980 1 'domain swapping' 4980 1 ribonuclease 4980 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4980 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8520220 _Citation.Full_citation ; Delaglio, F., Grzesiek, S., Vuister, G.W., Zhu, G., Pfeifer, J., Bax, A. NMRPipe: a multidimensional spectral processing system based on UNIX pipes. J. Biomol. NMR (1995) 6, 277-93 ; _Citation.Title ; NMRPipe: a multidimensional spectral processing system based on UNIX pipes. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 6 _Citation.Journal_issue 3 _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 277 _Citation.Page_last 293 _Citation.Year 1995 _Citation.Details ; The NMRPipe system is a UNIX software environment of processing, graphics, and analysis tools designed to meet current routine and research-oriented multidimensional processing requirements, and to anticipate and accommodate future demands and developments. The system is based on UNIX pipes, which allow programs running simultaneously to exchange streams of data under user control. In an NMRPipe processing scheme, a stream of spectral data flows through a pipeline of processing programs, each of which performs one component of the overall scheme, such as Fourier transformation or linear prediction. Complete multidimensional processing schemes are constructed as simple UNIX shell scripts. The processing modules themselves maintain and exploit accurate records of data sizes, detection modes, and calibration information in all dimensions, so that schemes can be constructed without the need to explicitly define or anticipate data sizes or storage details of real and imaginary channels during processing. The asynchronous pipeline scheme provides other substantial advantages, including high flexibility, favorable processing speeds, choice of both all-in-memory and disk-bound processing, easy adaptation to different data formats, simpler software development and maintenance, and the ability to distribute processing tasks on multi-CPU computers and computer networks. ; 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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 F. Delaglio F. . . . 4980 2 2 S. Grzesiek S. . . . 4980 2 3 G.W. Vuister G. W. . . 4980 2 4 G. Zhu G. . . . 4980 2 5 J. Pfeifer J. . . . 4980 2 6 A. Bax A. . . . 4980 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 4980 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Johnson, B.A., Blevins, R.A. NMR View: a computer program for the visualization and analysis of NMR data. J. Biomol. NMR (1994) 4, 603-614 ; _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 . 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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 . . . . . . 4980 3 stop_ save_ save_ref_3 _Citation.Sf_category citations _Citation.Sf_framecode ref_3 _Citation.Entry_ID 4980 _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) 273, 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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 P. Guntert P. . . . 4980 4 2 C. Mumenthaler C. . . . 4980 4 3 K. Wuthrich K. . . . 4980 4 stop_ save_ save_ref_4 _Citation.Sf_category citations _Citation.Sf_framecode ref_4 _Citation.Entry_ID 4980 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Pearlman, D.A., Case, D.A., Caldwell, J.W., Ross, W.S., Cheatham III, T.E., DeBolt, S., Ferguson, D., Seibel, G & Kollman, P.A. AMBER, a computer program for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to elucidate the structures and energies of molecules. Comp. Phys. Commun. (1995) 91, 1-41 ; _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 . 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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 . . . . . . 4980 5 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_mBS-RNAse _Assembly.Sf_category assembly _Assembly.Sf_framecode system_mBS-RNAse _Assembly.Entry_ID 4980 _Assembly.ID 1 _Assembly.Name 'bovine seminal ribonuclease monomer (N67D mutant)' _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 3.1.27.5 _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 4980 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 ribonuclease 1 $mBS-RNAse . . . native . . . . . 4980 1 2 glutathione_1 2 $entity_GSH . . . native . . . . . 4980 1 3 glutathione_2 2 $entity_GSH . . . native . . . . . 4980 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_asym_ID_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_asym_ID_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 . 1 CYS 32 32 SG . 2 . 2 GSH 1 1 SG2 . . . . . . . . . . . . 4980 1 2 disulfide single . 1 . 1 CYS 33 33 SG . 3 . 2 GSH 1 1 SG2 . . . . . . . . . . . . 4980 1 3 disulfide single . 1 . 1 CYS 27 27 SG . 1 . 1 CYS 85 85 SG . . . . . . . . . . . . 4980 1 4 disulfide single . 1 . 1 CYS 41 41 SG . 1 . 1 CYS 96 96 SG . . . . . . . . . . . . 4980 1 5 disulfide single . 1 . 1 CYS 59 59 SG . 1 . 1 CYS 111 111 SG . . . . . . . . . . . . 4980 1 6 disulfide single . 1 . 1 CYS 66 66 SG . 1 . 1 CYS 73 73 SG . . . . . . . . . . . . 4980 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes SWISS-PROT P00669 . . . . . . 4980 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'bovine seminal ribonuclease monomer (N67D mutant)' system 4980 1 mBS-RNAse abbreviation 4980 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ribonuclease 4980 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_mBS-RNAse _Entity.Sf_category entity _Entity.Sf_framecode mBS-RNAse _Entity.Entry_ID 4980 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'bovine seminal ribonuclease monomer' _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 ; MKESAAAKFERQHMDSGNSP SSSSNYCNLMMCCRKMTQGK CKPVNTFVHESLADVKAVCS QKKVTCKDGQTNCYQSKSTM RITDCRETGSSKYPNCAYKT TQVEKHIIVACGGKPSVPVH FDASV ; _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 125 _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The N-terminal Met-0 is introduced by expression in E. coli. The N67D mutation has been engeneered to prevent deamidation, which occurs spontaneously at the Asn-67 site. ; _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 11BA . ; Binding Of A Substrate Analogue To A Domain Swapping Protein In The Complex Of Bovine Seminal Ribonuclease With Uridylyl-2',5'-Adenosine ; . . . . . 99.20 124 99.19 100.00 1.09e-66 . . . . 4980 1 2 no PDB 11BG . 'A Potential Allosteric Subsite Generated By Domain Swapping In Bovine Seminal Ribonuclease' . . . . . 99.20 124 99.19 100.00 1.09e-66 . . . . 4980 1 3 no PDB 1BSR . 'Bovine Seminal Ribonuclease Structure At 1.9 Angstroms Resolution' . . . . . 99.20 124 99.19 100.00 1.09e-66 . . . . 4980 1 4 no PDB 1QWQ . 'Solution Structure Of The Monomeric N67d Mutant Of Bovine Seminal Ribonuclease' . . . . . 99.20 124 100.00 100.00 3.14e-67 . . . . 4980 1 5 no PDB 1R3M . 'Crystal Structure Of The Dimeric Unswapped Form Of Bovine Seminal Ribonuclease' . . . . . 99.20 124 99.19 100.00 1.09e-66 . . . . 4980 1 6 no PDB 1R5C . 'X-Ray Structure Of The Complex Of Bovine Seminal Ribonuclease Swapping Dimer With D(Cpa)' . . . . . 99.20 124 99.19 100.00 1.09e-66 . . . . 4980 1 7 no PDB 1R5D . 'X-Ray Structure Of Bovine Seminal Ribonuclease Swapping Dimer From A New Crystal Form' . . . . . 99.20 124 99.19 100.00 1.09e-66 . . . . 4980 1 8 no PDB 1Y92 . 'Crystal Structure Of The P19aN67D VARIANT OF BOVINE Seminal Ribonuclease' . . . . . 99.20 124 99.19 99.19 1.57e-66 . . . . 4980 1 9 no PDB 3BCM . 'Crystal Structure Of The Unswapped Form Of P19aL28QN67D Bs-Rnase' . . . . . 99.20 124 98.39 98.39 1.34e-65 . . . . 4980 1 10 no PDB 3BCO . 'Crystal Structure Of The Swapped Form Of P19aL28QN67D BS- Rnase' . . . . . 99.20 124 98.39 98.39 1.34e-65 . . . . 4980 1 11 no EMBL CAA04155 . 'seminal ribonuclease [Bos taurus]' . . . . . 99.20 150 99.19 100.00 1.45e-67 . . . . 4980 1 12 no EMBL CAA35716 . 'seminal ribonuclease [Bos taurus]' . . . . . 99.20 150 99.19 100.00 1.45e-67 . . . . 4980 1 13 no GenBank AAB27820 . 'bovine seminal ribonuclease; BS-RNase [synthetic construct]' . . . . . 100.00 125 99.20 100.00 2.33e-67 . . . . 4980 1 14 no GenBank AAB36140 . 'seminal ribonuclease [Bos taurus]' . . . . . 99.20 124 99.19 100.00 1.09e-66 . . . . 4980 1 15 no REF NP_861526 . 'pancreatic ribonuclease [Bos taurus]' . . . . . 99.20 150 99.19 100.00 1.45e-67 . . . . 4980 1 16 no SWISS-PROT P00669 . 'Seminal ribonuclease precursor (Seminal RNase) (S-RNase) (Ribonuclease BS-1)' . . . . . 99.20 150 99.19 100.00 1.45e-67 . . . . 4980 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID N67D variant 4980 1 'bovine seminal ribonuclease monomer' common 4980 1 mBS-RNAse abbreviation 4980 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 0 MET . 4980 1 2 1 LYS . 4980 1 3 2 GLU . 4980 1 4 3 SER . 4980 1 5 4 ALA . 4980 1 6 5 ALA . 4980 1 7 6 ALA . 4980 1 8 7 LYS . 4980 1 9 8 PHE . 4980 1 10 9 GLU . 4980 1 11 10 ARG . 4980 1 12 11 GLN . 4980 1 13 12 HIS . 4980 1 14 13 MET . 4980 1 15 14 ASP . 4980 1 16 15 SER . 4980 1 17 16 GLY . 4980 1 18 17 ASN . 4980 1 19 18 SER . 4980 1 20 19 PRO . 4980 1 21 20 SER . 4980 1 22 21 SER . 4980 1 23 22 SER . 4980 1 24 23 SER . 4980 1 25 24 ASN . 4980 1 26 25 TYR . 4980 1 27 26 CYS . 4980 1 28 27 ASN . 4980 1 29 28 LEU . 4980 1 30 29 MET . 4980 1 31 30 MET . 4980 1 32 31 CYS . 4980 1 33 32 CYS . 4980 1 34 33 ARG . 4980 1 35 34 LYS . 4980 1 36 35 MET . 4980 1 37 36 THR . 4980 1 38 37 GLN . 4980 1 39 38 GLY . 4980 1 40 39 LYS . 4980 1 41 40 CYS . 4980 1 42 41 LYS . 4980 1 43 42 PRO . 4980 1 44 43 VAL . 4980 1 45 44 ASN . 4980 1 46 45 THR . 4980 1 47 46 PHE . 4980 1 48 47 VAL . 4980 1 49 48 HIS . 4980 1 50 49 GLU . 4980 1 51 50 SER . 4980 1 52 51 LEU . 4980 1 53 52 ALA . 4980 1 54 53 ASP . 4980 1 55 54 VAL . 4980 1 56 55 LYS . 4980 1 57 56 ALA . 4980 1 58 57 VAL . 4980 1 59 58 CYS . 4980 1 60 59 SER . 4980 1 61 60 GLN . 4980 1 62 61 LYS . 4980 1 63 62 LYS . 4980 1 64 63 VAL . 4980 1 65 64 THR . 4980 1 66 65 CYS . 4980 1 67 66 LYS . 4980 1 68 67 ASP . 4980 1 69 68 GLY . 4980 1 70 69 GLN . 4980 1 71 70 THR . 4980 1 72 71 ASN . 4980 1 73 72 CYS . 4980 1 74 73 TYR . 4980 1 75 74 GLN . 4980 1 76 75 SER . 4980 1 77 76 LYS . 4980 1 78 77 SER . 4980 1 79 78 THR . 4980 1 80 79 MET . 4980 1 81 80 ARG . 4980 1 82 81 ILE . 4980 1 83 82 THR . 4980 1 84 83 ASP . 4980 1 85 84 CYS . 4980 1 86 85 ARG . 4980 1 87 86 GLU . 4980 1 88 87 THR . 4980 1 89 88 GLY . 4980 1 90 89 SER . 4980 1 91 90 SER . 4980 1 92 91 LYS . 4980 1 93 92 TYR . 4980 1 94 93 PRO . 4980 1 95 94 ASN . 4980 1 96 95 CYS . 4980 1 97 96 ALA . 4980 1 98 97 TYR . 4980 1 99 98 LYS . 4980 1 100 99 THR . 4980 1 101 100 THR . 4980 1 102 101 GLN . 4980 1 103 102 VAL . 4980 1 104 103 GLU . 4980 1 105 104 LYS . 4980 1 106 105 HIS . 4980 1 107 106 ILE . 4980 1 108 107 ILE . 4980 1 109 108 VAL . 4980 1 110 109 ALA . 4980 1 111 110 CYS . 4980 1 112 111 GLY . 4980 1 113 112 GLY . 4980 1 114 113 LYS . 4980 1 115 114 PRO . 4980 1 116 115 SER . 4980 1 117 116 VAL . 4980 1 118 117 PRO . 4980 1 119 118 VAL . 4980 1 120 119 HIS . 4980 1 121 120 PHE . 4980 1 122 121 ASP . 4980 1 123 122 ALA . 4980 1 124 123 SER . 4980 1 125 124 VAL . 4980 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 . MET 1 1 4980 1 . LYS 2 2 4980 1 . GLU 3 3 4980 1 . SER 4 4 4980 1 . ALA 5 5 4980 1 . ALA 6 6 4980 1 . ALA 7 7 4980 1 . LYS 8 8 4980 1 . PHE 9 9 4980 1 . GLU 10 10 4980 1 . ARG 11 11 4980 1 . GLN 12 12 4980 1 . HIS 13 13 4980 1 . MET 14 14 4980 1 . ASP 15 15 4980 1 . SER 16 16 4980 1 . GLY 17 17 4980 1 . ASN 18 18 4980 1 . SER 19 19 4980 1 . PRO 20 20 4980 1 . SER 21 21 4980 1 . SER 22 22 4980 1 . SER 23 23 4980 1 . SER 24 24 4980 1 . ASN 25 25 4980 1 . TYR 26 26 4980 1 . CYS 27 27 4980 1 . ASN 28 28 4980 1 . LEU 29 29 4980 1 . MET 30 30 4980 1 . MET 31 31 4980 1 . CYS 32 32 4980 1 . CYS 33 33 4980 1 . ARG 34 34 4980 1 . LYS 35 35 4980 1 . MET 36 36 4980 1 . THR 37 37 4980 1 . GLN 38 38 4980 1 . GLY 39 39 4980 1 . LYS 40 40 4980 1 . CYS 41 41 4980 1 . LYS 42 42 4980 1 . PRO 43 43 4980 1 . VAL 44 44 4980 1 . ASN 45 45 4980 1 . THR 46 46 4980 1 . PHE 47 47 4980 1 . VAL 48 48 4980 1 . HIS 49 49 4980 1 . GLU 50 50 4980 1 . SER 51 51 4980 1 . LEU 52 52 4980 1 . ALA 53 53 4980 1 . ASP 54 54 4980 1 . VAL 55 55 4980 1 . LYS 56 56 4980 1 . ALA 57 57 4980 1 . VAL 58 58 4980 1 . CYS 59 59 4980 1 . SER 60 60 4980 1 . GLN 61 61 4980 1 . LYS 62 62 4980 1 . LYS 63 63 4980 1 . VAL 64 64 4980 1 . THR 65 65 4980 1 . CYS 66 66 4980 1 . LYS 67 67 4980 1 . ASP 68 68 4980 1 . GLY 69 69 4980 1 . GLN 70 70 4980 1 . THR 71 71 4980 1 . ASN 72 72 4980 1 . CYS 73 73 4980 1 . TYR 74 74 4980 1 . GLN 75 75 4980 1 . SER 76 76 4980 1 . LYS 77 77 4980 1 . SER 78 78 4980 1 . THR 79 79 4980 1 . MET 80 80 4980 1 . ARG 81 81 4980 1 . ILE 82 82 4980 1 . THR 83 83 4980 1 . ASP 84 84 4980 1 . CYS 85 85 4980 1 . ARG 86 86 4980 1 . GLU 87 87 4980 1 . THR 88 88 4980 1 . GLY 89 89 4980 1 . SER 90 90 4980 1 . SER 91 91 4980 1 . LYS 92 92 4980 1 . TYR 93 93 4980 1 . PRO 94 94 4980 1 . ASN 95 95 4980 1 . CYS 96 96 4980 1 . ALA 97 97 4980 1 . TYR 98 98 4980 1 . LYS 99 99 4980 1 . THR 100 100 4980 1 . THR 101 101 4980 1 . GLN 102 102 4980 1 . VAL 103 103 4980 1 . GLU 104 104 4980 1 . LYS 105 105 4980 1 . HIS 106 106 4980 1 . ILE 107 107 4980 1 . ILE 108 108 4980 1 . VAL 109 109 4980 1 . ALA 110 110 4980 1 . CYS 111 111 4980 1 . GLY 112 112 4980 1 . GLY 113 113 4980 1 . LYS 114 114 4980 1 . PRO 115 115 4980 1 . SER 116 116 4980 1 . VAL 117 117 4980 1 . PRO 118 118 4980 1 . VAL 119 119 4980 1 . HIS 120 120 4980 1 . PHE 121 121 4980 1 . ASP 122 122 4980 1 . ALA 123 123 4980 1 . SER 124 124 4980 1 . VAL 125 125 4980 1 stop_ save_ save_entity_GSH _Entity.Sf_category entity _Entity.Sf_framecode entity_GSH _Entity.Entry_ID 4980 _Entity.ID 2 _Entity.BMRB_code GSH _Entity.Name GLUTATHIONE _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 GSH _Entity.Nonpolymer_comp_label $chem_comp_GSH _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 307.323 _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 GLUTATHIONE BMRB 4980 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID GLUTATHIONE BMRB 4980 2 GSH 'Three letter code' 4980 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 GSH $chem_comp_GSH 4980 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 4980 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $mBS-RNAse . 9913 organism . 'Bos taurus' bull . . Eukaryota Metazoa Bos taurus . . 'seminal vesicles' . . . . . . 'seminal plasma' . . . 4980 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 4980 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $mBS-RNAse . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . plasmid . . pET-22b+ . . . 4980 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GSH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GSH _Chem_comp.Entry_ID 4980 _Chem_comp.ID GSH _Chem_comp.Provenance PDB _Chem_comp.Name GLUTATHIONE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GSH _Chem_comp.PDB_code GSH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-04-23 _Chem_comp.Modified_date 2014-04-23 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces GTT _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GSH _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 20 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 ; _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 'C10 H17 N3 O6 S' _Chem_comp.Formula_weight 307.323 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1DUG _Chem_comp.Processing_site RCSB _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 C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 4980 GSH C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 4980 GSH ; InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 ; InChI InChI 1.03 4980 GSH N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 4980 GSH N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O SMILES CACTVS 3.370 4980 GSH O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS SMILES ACDLabs 12.01 4980 GSH RWSXRVCMGQZWBV-WDSKDSINSA-N InChIKey InChI 1.03 4980 GSH stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; (2S)-2-azanyl-5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 4980 GSH L-gamma-glutamyl-L-cysteinylglycine 'SYSTEMATIC NAME' ACDLabs 12.01 4980 GSH 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 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 29.428 . 55.618 . 21.035 . 4.760 2.244 0.185 1 . 4980 GSH CA1 CA1 CA1 CA1 . C . . S 0 . . . 1 no no . . . . 30.857 . 55.360 . 20.819 . 4.794 0.791 0.404 2 . 4980 GSH C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 31.172 . 53.847 . 20.706 . 6.005 0.209 -0.278 3 . 4980 GSH O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . 32.169 . 53.494 . 20.068 . 6.554 0.823 -1.163 4 . 4980 GSH O12 O12 O12 O12 . O . . N 0 . . . 1 no no . . . . 30.338 . 53.018 . 21.309 . 6.475 -0.991 0.097 5 . 4980 GSH CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 no no . . . . 31.682 . 56.017 . 21.948 . 3.528 0.158 -0.177 6 . 4980 GSH CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 no no . . . . 33.168 . 56.236 . 21.535 . 2.307 0.655 0.600 7 . 4980 GSH CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 no no . . . . 33.943 . 56.783 . 22.767 . 1.060 0.031 0.028 8 . 4980 GSH OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 33.375 . 57.449 . 23.647 . 1.140 -0.736 -0.908 9 . 4980 GSH N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 35.249 . 56.484 . 22.793 . -0.144 0.326 0.557 10 . 4980 GSH CA2 CA2 CA2 CA2 . C . . R 0 . . . 1 no no . . . . 36.116 . 57.167 . 23.759 . -1.356 -0.281 0.001 11 . 4980 GSH C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 37.346 . 57.714 . 23.017 . -2.540 0.604 0.294 12 . 4980 GSH O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 38.471 . 57.755 . 23.531 . -2.387 1.639 0.907 13 . 4980 GSH CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 no no . . . . 36.612 . 56.159 . 24.826 . -1.576 -1.655 0.637 14 . 4980 GSH SG2 SG2 SG2 SG2 . S . . N 0 . . . 1 no no . . . . 35.267 . 55.464 . 25.837 . -0.151 -2.720 0.284 15 . 4980 GSH N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 37.120 . 58.164 . 21.761 . -3.770 0.244 -0.125 16 . 4980 GSH CA3 CA3 CA3 CA3 . C . . N 0 . . . 1 no no . . . . 38.183 . 58.698 . 20.898 . -4.921 1.104 0.160 17 . 4980 GSH C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 37.907 . 60.166 . 20.621 . -6.168 0.480 -0.412 18 . 4980 GSH O31 O31 O31 O31 . O . . N 0 . . . 1 no no . . . . 38.580 . 60.693 . 19.719 . -6.102 -0.574 -0.997 19 . 4980 GSH O32 O32 O32 O32 . O . . N 0 . . . 1 no no . . . . 37.037 . 60.756 . 21.312 . -7.352 1.097 -0.271 20 . 4980 GSH HN11 HN11 HN11 HN11 . H . . N 0 . . . 0 no no . . . . 29.273 . 56.604 . 21.101 . 5.554 2.693 0.616 21 . 4980 GSH HN12 HN12 HN12 HN12 . H . . N 0 . . . 0 no no . . . . 28.903 . 55.249 . 20.268 . 4.712 2.460 -0.799 22 . 4980 GSH HA1 HA1 HA1 HA1 . H . . N 0 . . . 1 no no . . . . 31.157 . 55.832 . 19.872 . 4.846 0.586 1.473 23 . 4980 GSH H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 30.627 . 52.123 . 21.173 . 7.254 -1.323 -0.370 24 . 4980 GSH HB12 HB12 HB12 HB12 . H . . N 0 . . . 0 no no . . . . 31.235 . 56.991 . 22.194 . 3.430 0.437 -1.226 25 . 4980 GSH HB13 HB13 HB13 HB13 . H . . N 0 . . . 0 no no . . . . 31.652 . 55.366 . 22.834 . 3.594 -0.927 -0.094 26 . 4980 GSH HG12 HG12 HG12 HG12 . H . . N 0 . . . 0 no no . . . . 33.609 . 55.281 . 21.213 . 2.405 0.376 1.649 27 . 4980 GSH HG13 HG13 HG13 HG13 . H . . N 0 . . . 0 no no . . . . 33.221 . 56.962 . 20.710 . 2.241 1.740 0.517 28 . 4980 GSH HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 35.627 . 55.805 . 22.163 . -0.208 0.939 1.305 29 . 4980 GSH HA2 HA2 HA2 HA2 . H . . N 0 . . . 1 no no . . . . 35.580 . 57.992 . 24.251 . -1.245 -0.393 -1.078 30 . 4980 GSH HB22 HB22 HB22 HB22 . H . . N 0 . . . 0 no no . . . . 37.127 . 55.333 . 24.314 . -1.688 -1.543 1.715 31 . 4980 GSH HB23 HB23 HB23 HB23 . H . . N 0 . . . 0 no no . . . . 37.319 . 56.675 . 25.492 . -2.478 -2.106 0.223 32 . 4980 GSH HSG HSG HSG HSG . H . . N 0 . . . 1 no yes . . . . 35.913 . 54.669 . 26.637 . -0.477 -3.874 0.892 33 . 4980 GSH HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 36.187 . 58.132 . 21.404 . -3.893 -0.584 -0.615 34 . 4980 GSH HA31 HA31 HA31 HA31 . H . . N 0 . . . 0 no no . . . . 39.155 . 58.595 . 21.403 . -5.033 1.217 1.238 35 . 4980 GSH HA32 HA32 HA32 HA32 . H . . N 0 . . . 0 no no . . . . 38.202 . 58.141 . 19.949 . -4.765 2.083 -0.293 36 . 4980 GSH H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 36.976 . 61.663 . 21.037 . -8.124 0.658 -0.654 37 . 4980 GSH 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 N1 CA1 no N 1 . 4980 GSH 2 . SING N1 HN11 no N 2 . 4980 GSH 3 . SING N1 HN12 no N 3 . 4980 GSH 4 . SING CA1 C1 no N 4 . 4980 GSH 5 . SING CA1 CB1 no N 5 . 4980 GSH 6 . SING CA1 HA1 no N 6 . 4980 GSH 7 . DOUB C1 O11 no N 7 . 4980 GSH 8 . SING C1 O12 no N 8 . 4980 GSH 9 . SING O12 H12 no N 9 . 4980 GSH 10 . SING CB1 CG1 no N 10 . 4980 GSH 11 . SING CB1 HB12 no N 11 . 4980 GSH 12 . SING CB1 HB13 no N 12 . 4980 GSH 13 . SING CG1 CD1 no N 13 . 4980 GSH 14 . SING CG1 HG12 no N 14 . 4980 GSH 15 . SING CG1 HG13 no N 15 . 4980 GSH 16 . DOUB CD1 OE1 no N 16 . 4980 GSH 17 . SING CD1 N2 no N 17 . 4980 GSH 18 . SING N2 CA2 no N 18 . 4980 GSH 19 . SING N2 HN2 no N 19 . 4980 GSH 20 . SING CA2 C2 no N 20 . 4980 GSH 21 . SING CA2 CB2 no N 21 . 4980 GSH 22 . SING CA2 HA2 no N 22 . 4980 GSH 23 . DOUB C2 O2 no N 23 . 4980 GSH 24 . SING C2 N3 no N 24 . 4980 GSH 25 . SING CB2 SG2 no N 25 . 4980 GSH 26 . SING CB2 HB22 no N 26 . 4980 GSH 27 . SING CB2 HB23 no N 27 . 4980 GSH 28 . SING SG2 HSG no N 28 . 4980 GSH 29 . SING N3 CA3 no N 29 . 4980 GSH 30 . SING N3 HN3 no N 30 . 4980 GSH 31 . SING CA3 C3 no N 31 . 4980 GSH 32 . SING CA3 HA31 no N 32 . 4980 GSH 33 . SING CA3 HA32 no N 33 . 4980 GSH 34 . DOUB C3 O31 no N 34 . 4980 GSH 35 . SING C3 O32 no N 35 . 4980 GSH 36 . SING O32 H32 no N 36 . 4980 GSH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-labelled _Sample.Sf_category sample _Sample.Sf_framecode 15N-labelled _Sample.Entry_ID 4980 _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 'bovine seminal ribonuclease monomer' '[U-97% 15N]' . . 1 $mBS-RNAse . . 2.0 . . mM . . . . 4980 1 2 GLUTATHIONE . . . 2 $entity_GSH . . 4.0 . . mM . . . . 4980 1 stop_ save_ ####################### # Sample conditions # ####################### save_standard _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode standard _Sample_condition_list.Entry_ID 4980 _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 5.65 0.02 n/a 4980 1 temperature 300 0.2 K 4980 1 stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 4980 _Software.ID 1 _Software.Type . _Software.Name nmrPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 4980 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_1 4980 1 stop_ save_ save_nmrView _Software.Sf_category software _Software.Sf_framecode nmrView _Software.Entry_ID 4980 _Software.ID 2 _Software.Type . _Software.Name nmrView _Software.Version 4.0.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectra visualization' 4980 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref_2 4980 2 stop_ save_ save_dyana _Software.Sf_category software _Software.Sf_framecode dyana _Software.Entry_ID 4980 _Software.ID 3 _Software.Type . _Software.Name dyana _Software.Version 1.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'simulated annealing' 4980 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $ref_3 4980 3 stop_ save_ save_amber _Software.Sf_category software _Software.Sf_framecode amber _Software.Entry_ID 4980 _Software.ID 4 _Software.Type . _Software.Name amber _Software.Version 5.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'restrained minimization' 4980 4 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 5 $ref_4 4980 4 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 4980 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4980 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 4980 _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 Bruker DRX . 500 . . . 4980 1 2 NMR_spectrometer_2 Bruker DRX . 600 . . . 4980 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 4980 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H COSY' . . . . . . . . . . . 1 $15N-labelled . . . 1 $standard . . . . . . . . . . . . . . . . . . . . . 4980 1 2 '2D 1H-1H DQ-COSY' . . . . . . . . . . . 1 $15N-labelled . . . 1 $standard . . . . . . . . . . . . . . . . . . . . . 4980 1 3 '2D 1H-1H NOESY' . . . . . . . . . . . 1 $15N-labelled . . . 1 $standard . . . . . . . . . . . . . . . . . . . . . 4980 1 4 '2D 1H-1H TOCSY' . . . . . . . . . . . 1 $15N-labelled . . . 1 $standard . . . . . . . . . . . . . . . . . . . . . 4980 1 5 '2D 1H-1H CLEAN-TOCSY' . . . . . . . . . . . 1 $15N-labelled . . . 1 $standard . . . . . . . . . . . . . . . . . . . . . 4980 1 6 '2D 1H-15N HSQC' . . . . . . . . . . . 1 $15N-labelled . . . 1 $standard . . . . . . . . . . . . . . . . . . . . . 4980 1 7 '3D 1H-1H-15N NOESY' . . . . . . . . . . . 1 $15N-labelled . . . 1 $standard . . . . . . . . . . . . . . . . . . . . . 4980 1 8 '3D 1H-1H-15N TOCSY' . . . . . . . . . . . 1 $15N-labelled . . . 1 $standard . . . . . . . . . . . . . . . . . . . . . 4980 1 9 '3D HNHA' . . . . . . . . . . . 1 $15N-labelled . . . 1 $standard . . . . . . . . . . . . . . . . . . . . . 4980 1 10 '3D HNHB' . . . . . . . . . . . 1 $15N-labelled . . . 1 $standard . . . . . . . . . . . . . . . . . . . . . 4980 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 4980 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 H2O . . . . . ppm 4.70 internal direct . . . . . . 4980 1 N 15 DSS . . . . . ppm . internal indirect 0.101329118 . . . . . 4980 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4980 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $standard _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H COSY' 1 $15N-labelled . 4980 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.Ambiguity_set_ID _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 15 125.4 . . 1 . . . . . . . . . 4980 1 2 . 1 1 3 3 GLU H H 1 8.45 . . 1 . . . . . . . . . 4980 1 3 . 1 1 3 3 GLU HA H 1 4.34 . . 1 . . . . . . . . . 4980 1 4 . 1 1 3 3 GLU HB2 H 1 2.06 . . 2 . . . . . . . . . 4980 1 5 . 1 1 3 3 GLU HB3 H 1 1.88 . . 2 . . . . . . . . . 4980 1 6 . 1 1 3 3 GLU HG2 H 1 2.41 . . 2 . . . . . . . . . 4980 1 7 . 1 1 3 3 GLU HG3 H 1 2.17 . . 2 . . . . . . . . . 4980 1 8 . 1 1 4 4 SER N N 15 123.9 . . 1 . . . . . . . . . 4980 1 9 . 1 1 4 4 SER H H 1 8.76 . . 1 . . . . . . . . . 4980 1 10 . 1 1 4 4 SER HA H 1 4.47 . . 1 . . . . . . . . . 4980 1 11 . 1 1 4 4 SER HB2 H 1 4.34 . . 2 . . . . . . . . . 4980 1 12 . 1 1 4 4 SER HB3 H 1 4.09 . . 2 . . . . . . . . . 4980 1 13 . 1 1 5 5 ALA N N 15 124.7 . . 1 . . . . . . . . . 4980 1 14 . 1 1 5 5 ALA H H 1 8.96 . . 1 . . . . . . . . . 4980 1 15 . 1 1 5 5 ALA HA H 1 4.18 . . 1 . . . . . . . . . 4980 1 16 . 1 1 5 5 ALA HB1 H 1 1.57 . . 1 . . . . . . . . . 4980 1 17 . 1 1 5 5 ALA HB2 H 1 1.57 . . 1 . . . . . . . . . 4980 1 18 . 1 1 5 5 ALA HB3 H 1 1.57 . . 1 . . . . . . . . . 4980 1 19 . 1 1 6 6 ALA N N 15 121.2 . . 1 . . . . . . . . . 4980 1 20 . 1 1 6 6 ALA H H 1 8.66 . . 1 . . . . . . . . . 4980 1 21 . 1 1 6 6 ALA HA H 1 4.35 . . 1 . . . . . . . . . 4980 1 22 . 1 1 6 6 ALA HB1 H 1 1.45 . . 1 . . . . . . . . . 4980 1 23 . 1 1 6 6 ALA HB2 H 1 1.45 . . 1 . . . . . . . . . 4980 1 24 . 1 1 6 6 ALA HB3 H 1 1.45 . . 1 . . . . . . . . . 4980 1 25 . 1 1 7 7 ALA N N 15 123.1 . . 1 . . . . . . . . . 4980 1 26 . 1 1 7 7 ALA H H 1 8.01 . . 1 . . . . . . . . . 4980 1 27 . 1 1 7 7 ALA HA H 1 4.18 . . 1 . . . . . . . . . 4980 1 28 . 1 1 7 7 ALA HB1 H 1 1.57 . . 1 . . . . . . . . . 4980 1 29 . 1 1 7 7 ALA HB2 H 1 1.57 . . 1 . . . . . . . . . 4980 1 30 . 1 1 7 7 ALA HB3 H 1 1.57 . . 1 . . . . . . . . . 4980 1 31 . 1 1 8 8 LYS N N 15 122.4 . . 1 . . . . . . . . . 4980 1 32 . 1 1 8 8 LYS H H 1 8.74 . . 1 . . . . . . . . . 4980 1 33 . 1 1 8 8 LYS HA H 1 3.98 . . 1 . . . . . . . . . 4980 1 34 . 1 1 8 8 LYS HB2 H 1 1.97 . . 2 . . . . . . . . . 4980 1 35 . 1 1 8 8 LYS HB3 H 1 1.80 . . 2 . . . . . . . . . 4980 1 36 . 1 1 8 8 LYS HG2 H 1 1.57 . . 2 . . . . . . . . . 4980 1 37 . 1 1 8 8 LYS HG3 H 1 1.43 . . 2 . . . . . . . . . 4980 1 38 . 1 1 9 9 PHE N N 15 119.9 . . 1 . . . . . . . . . 4980 1 39 . 1 1 9 9 PHE H H 1 8.06 . . 1 . . . . . . . . . 4980 1 40 . 1 1 9 9 PHE HA H 1 4.35 . . 1 . . . . . . . . . 4980 1 41 . 1 1 9 9 PHE HB2 H 1 3.46 . . 2 . . . . . . . . . 4980 1 42 . 1 1 9 9 PHE HB3 H 1 2.93 . . 2 . . . . . . . . . 4980 1 43 . 1 1 9 9 PHE HD1 H 1 6.98 . . 1 . . . . . . . . . 4980 1 44 . 1 1 9 9 PHE HD2 H 1 6.98 . . 1 . . . . . . . . . 4980 1 45 . 1 1 9 9 PHE HE1 H 1 6.83 . . 1 . . . . . . . . . 4980 1 46 . 1 1 9 9 PHE HE2 H 1 6.83 . . 1 . . . . . . . . . 4980 1 47 . 1 1 9 9 PHE HZ H 1 7.00 . . 1 . . . . . . . . . 4980 1 48 . 1 1 10 10 GLU N N 15 119.3 . . 1 . . . . . . . . . 4980 1 49 . 1 1 10 10 GLU H H 1 7.92 . . 1 . . . . . . . . . 4980 1 50 . 1 1 10 10 GLU HA H 1 3.72 . . 1 . . . . . . . . . 4980 1 51 . 1 1 10 10 GLU HB2 H 1 2.72 . . 2 . . . . . . . . . 4980 1 52 . 1 1 10 10 GLU HB3 H 1 2.22 . . 2 . . . . . . . . . 4980 1 53 . 1 1 11 11 ARG N N 15 120.2 . . 1 . . . . . . . . . 4980 1 54 . 1 1 11 11 ARG H H 1 8.32 . . 1 . . . . . . . . . 4980 1 55 . 1 1 11 11 ARG HA H 1 4.17 . . 1 . . . . . . . . . 4980 1 56 . 1 1 11 11 ARG HB2 H 1 1.97 . . 2 . . . . . . . . . 4980 1 57 . 1 1 11 11 ARG HB3 H 1 1.86 . . 2 . . . . . . . . . 4980 1 58 . 1 1 11 11 ARG HG2 H 1 1.57 . . 2 . . . . . . . . . 4980 1 59 . 1 1 11 11 ARG HD2 H 1 3.19 . . 2 . . . . . . . . . 4980 1 60 . 1 1 11 11 ARG HD3 H 1 3.08 . . 2 . . . . . . . . . 4980 1 61 . 1 1 11 11 ARG NE N 15 83.3 . . 1 . . . . . . . . . 4980 1 62 . 1 1 11 11 ARG HE H 1 9.68 . . 1 . . . . . . . . . 4980 1 63 . 1 1 12 12 GLN N N 15 111.5 . . 1 . . . . . . . . . 4980 1 64 . 1 1 12 12 GLN H H 1 8.43 . . 1 . . . . . . . . . 4980 1 65 . 1 1 12 12 GLN HA H 1 3.76 . . 1 . . . . . . . . . 4980 1 66 . 1 1 12 12 GLN HB2 H 1 1.34 . . 2 . . . . . . . . . 4980 1 67 . 1 1 12 12 GLN HB3 H 1 0.97 . . 2 . . . . . . . . . 4980 1 68 . 1 1 12 12 GLN HG2 H 1 2.60 . . 2 . . . . . . . . . 4980 1 69 . 1 1 12 12 GLN HG3 H 1 2.02 . . 2 . . . . . . . . . 4980 1 70 . 1 1 13 13 HIS N N 15 105.9 . . 1 . . . . . . . . . 4980 1 71 . 1 1 13 13 HIS H H 1 7.71 . . 1 . . . . . . . . . 4980 1 72 . 1 1 13 13 HIS HA H 1 4.90 . . 1 . . . . . . . . . 4980 1 73 . 1 1 13 13 HIS HB2 H 1 2.50 . . 2 . . . . . . . . . 4980 1 74 . 1 1 13 13 HIS HB3 H 1 1.75 . . 2 . . . . . . . . . 4980 1 75 . 1 1 13 13 HIS HD2 H 1 6.56 . . 1 . . . . . . . . . 4980 1 76 . 1 1 13 13 HIS HE1 H 1 7.38 . . 1 . . . . . . . . . 4980 1 77 . 1 1 14 14 MET N N 15 116.5 . . 1 . . . . . . . . . 4980 1 78 . 1 1 14 14 MET H H 1 8.04 . . 1 . . . . . . . . . 4980 1 79 . 1 1 14 14 MET HA H 1 5.42 . . 1 . . . . . . . . . 4980 1 80 . 1 1 14 14 MET HB2 H 1 2.76 . . 2 . . . . . . . . . 4980 1 81 . 1 1 14 14 MET HB3 H 1 2.22 . . 2 . . . . . . . . . 4980 1 82 . 1 1 14 14 MET HG2 H 1 2.32 . . 2 . . . . . . . . . 4980 1 83 . 1 1 14 14 MET HE1 H 1 1.94 . . 1 . . . . . . . . . 4980 1 84 . 1 1 14 14 MET HE2 H 1 1.94 . . 1 . . . . . . . . . 4980 1 85 . 1 1 14 14 MET HE3 H 1 1.94 . . 1 . . . . . . . . . 4980 1 86 . 1 1 15 15 ASP N N 15 123.2 . . 1 . . . . . . . . . 4980 1 87 . 1 1 15 15 ASP H H 1 8.80 . . 1 . . . . . . . . . 4980 1 88 . 1 1 15 15 ASP HA H 1 4.99 . . 1 . . . . . . . . . 4980 1 89 . 1 1 15 15 ASP HB2 H 1 2.35 . . 2 . . . . . . . . . 4980 1 90 . 1 1 15 15 ASP HB3 H 1 2.30 . . 2 . . . . . . . . . 4980 1 91 . 1 1 16 16 SER N N 15 121.2 . . 1 . . . . . . . . . 4980 1 92 . 1 1 16 16 SER H H 1 8.95 . . 1 . . . . . . . . . 4980 1 93 . 1 1 16 16 SER HA H 1 4.18 . . 1 . . . . . . . . . 4980 1 94 . 1 1 16 16 SER HB2 H 1 3.81 . . 2 . . . . . . . . . 4980 1 95 . 1 1 16 16 SER HB3 H 1 3.67 . . 2 . . . . . . . . . 4980 1 96 . 1 1 17 17 GLY N N 15 111.0 . . 1 . . . . . . . . . 4980 1 97 . 1 1 17 17 GLY H H 1 8.59 . . 1 . . . . . . . . . 4980 1 98 . 1 1 17 17 GLY HA2 H 1 4.09 . . 2 . . . . . . . . . 4980 1 99 . 1 1 17 17 GLY HA3 H 1 3.87 . . 2 . . . . . . . . . 4980 1 100 . 1 1 18 18 ASN N N 15 118.7 . . 1 . . . . . . . . . 4980 1 101 . 1 1 18 18 ASN H H 1 7.98 . . 1 . . . . . . . . . 4980 1 102 . 1 1 18 18 ASN HA H 1 4.63 . . 1 . . . . . . . . . 4980 1 103 . 1 1 18 18 ASN HB2 H 1 2.64 . . 2 . . . . . . . . . 4980 1 104 . 1 1 18 18 ASN HB3 H 1 2.58 . . 2 . . . . . . . . . 4980 1 105 . 1 1 18 18 ASN ND2 N 15 113.9 . . 1 . . . . . . . . . 4980 1 106 . 1 1 18 18 ASN HD21 H 1 7.80 . . 2 . . . . . . . . . 4980 1 107 . 1 1 18 18 ASN HD22 H 1 6.78 . . 2 . . . . . . . . . 4980 1 108 . 1 1 19 19 SER N N 15 116.9 . . 1 . . . . . . . . . 4980 1 109 . 1 1 19 19 SER H H 1 8.29 . . 1 . . . . . . . . . 4980 1 110 . 1 1 19 19 SER HA H 1 4.17 . . 1 . . . . . . . . . 4980 1 111 . 1 1 19 19 SER HB2 H 1 3.63 . . 2 . . . . . . . . . 4980 1 112 . 1 1 19 19 SER HB3 H 1 3.58 . . 2 . . . . . . . . . 4980 1 113 . 1 1 20 20 PRO HA H 1 4.18 . . 1 . . . . . . . . . 4980 1 114 . 1 1 21 21 SER N N 15 114.9 . . 1 . . . . . . . . . 4980 1 115 . 1 1 21 21 SER H H 1 8.12 . . 1 . . . . . . . . . 4980 1 116 . 1 1 21 21 SER HA H 1 4.32 . . 1 . . . . . . . . . 4980 1 117 . 1 1 21 21 SER HB2 H 1 3.78 . . 2 . . . . . . . . . 4980 1 118 . 1 1 21 21 SER HB3 H 1 3.62 . . 2 . . . . . . . . . 4980 1 119 . 1 1 22 22 SER N N 15 118.1 . . 1 . . . . . . . . . 4980 1 120 . 1 1 22 22 SER H H 1 8.41 . . 1 . . . . . . . . . 4980 1 121 . 1 1 22 22 SER HA H 1 4.36 . . 1 . . . . . . . . . 4980 1 122 . 1 1 22 22 SER HB2 H 1 3.90 . . 1 . . . . . . . . . 4980 1 123 . 1 1 22 22 SER HB3 H 1 3.90 . . 1 . . . . . . . . . 4980 1 124 . 1 1 23 23 SER N N 15 116.3 . . 1 . . . . . . . . . 4980 1 125 . 1 1 23 23 SER H H 1 8.28 . . 1 . . . . . . . . . 4980 1 126 . 1 1 23 23 SER HA H 1 4.55 . . 1 . . . . . . . . . 4980 1 127 . 1 1 23 23 SER HB2 H 1 3.98 . . 2 . . . . . . . . . 4980 1 128 . 1 1 23 23 SER HB3 H 1 3.88 . . 2 . . . . . . . . . 4980 1 129 . 1 1 24 24 SER N N 15 118.5 . . 1 . . . . . . . . . 4980 1 130 . 1 1 24 24 SER H H 1 8.38 . . 1 . . . . . . . . . 4980 1 131 . 1 1 24 24 SER HA H 1 4.50 . . 1 . . . . . . . . . 4980 1 132 . 1 1 24 24 SER HB2 H 1 4.06 . . 2 . . . . . . . . . 4980 1 133 . 1 1 24 24 SER HB3 H 1 3.94 . . 2 . . . . . . . . . 4980 1 134 . 1 1 25 25 ASN N N 15 119.8 . . 1 . . . . . . . . . 4980 1 135 . 1 1 25 25 ASN H H 1 8.48 . . 1 . . . . . . . . . 4980 1 136 . 1 1 25 25 ASN HA H 1 4.90 . . 1 . . . . . . . . . 4980 1 137 . 1 1 25 25 ASN HB2 H 1 2.93 . . 2 . . . . . . . . . 4980 1 138 . 1 1 25 25 ASN HB3 H 1 2.75 . . 2 . . . . . . . . . 4980 1 139 . 1 1 25 25 ASN ND2 N 15 113.9 . . 1 . . . . . . . . . 4980 1 140 . 1 1 25 25 ASN HD21 H 1 7.66 . . 2 . . . . . . . . . 4980 1 141 . 1 1 25 25 ASN HD22 H 1 7.18 . . 2 . . . . . . . . . 4980 1 142 . 1 1 26 26 TYR N N 15 120.9 . . 1 . . . . . . . . . 4980 1 143 . 1 1 26 26 TYR H H 1 7.76 . . 1 . . . . . . . . . 4980 1 144 . 1 1 26 26 TYR HA H 1 3.91 . . 1 . . . . . . . . . 4980 1 145 . 1 1 26 26 TYR HB2 H 1 3.25 . . 2 . . . . . . . . . 4980 1 146 . 1 1 26 26 TYR HB3 H 1 2.74 . . 2 . . . . . . . . . 4980 1 147 . 1 1 26 26 TYR HD1 H 1 6.96 . . 1 . . . . . . . . . 4980 1 148 . 1 1 26 26 TYR HD2 H 1 6.96 . . 1 . . . . . . . . . 4980 1 149 . 1 1 26 26 TYR HE1 H 1 6.38 . . 1 . . . . . . . . . 4980 1 150 . 1 1 26 26 TYR HE2 H 1 6.38 . . 1 . . . . . . . . . 4980 1 151 . 1 1 27 27 CYS N N 15 114.6 . . 1 . . . . . . . . . 4980 1 152 . 1 1 27 27 CYS H H 1 7.80 . . 1 . . . . . . . . . 4980 1 153 . 1 1 27 27 CYS HA H 1 3.76 . . 1 . . . . . . . . . 4980 1 154 . 1 1 27 27 CYS HB2 H 1 3.06 . . 2 . . . . . . . . . 4980 1 155 . 1 1 27 27 CYS HB3 H 1 2.10 . . 2 . . . . . . . . . 4980 1 156 . 1 1 28 28 ASN N N 15 119.7 . . 1 . . . . . . . . . 4980 1 157 . 1 1 28 28 ASN H H 1 7.77 . . 1 . . . . . . . . . 4980 1 158 . 1 1 28 28 ASN HA H 1 4.37 . . 1 . . . . . . . . . 4980 1 159 . 1 1 28 28 ASN HB2 H 1 2.85 . . 2 . . . . . . . . . 4980 1 160 . 1 1 28 28 ASN ND2 N 15 109.5 . . 1 . . . . . . . . . 4980 1 161 . 1 1 28 28 ASN HD21 H 1 7.63 . . 2 . . . . . . . . . 4980 1 162 . 1 1 28 28 ASN HD22 H 1 6.95 . . 2 . . . . . . . . . 4980 1 163 . 1 1 29 29 LEU N N 15 119.4 . . 1 . . . . . . . . . 4980 1 164 . 1 1 29 29 LEU H H 1 7.43 . . 1 . . . . . . . . . 4980 1 165 . 1 1 29 29 LEU HA H 1 4.05 . . 1 . . . . . . . . . 4980 1 166 . 1 1 29 29 LEU HB2 H 1 1.52 . . 2 . . . . . . . . . 4980 1 167 . 1 1 29 29 LEU HG H 1 1.35 . . 1 . . . . . . . . . 4980 1 168 . 1 1 29 29 LEU HD11 H 1 0.74 . . 1 . . . . . . . . . 4980 1 169 . 1 1 29 29 LEU HD12 H 1 0.74 . . 1 . . . . . . . . . 4980 1 170 . 1 1 29 29 LEU HD13 H 1 0.74 . . 1 . . . . . . . . . 4980 1 171 . 1 1 29 29 LEU HD21 H 1 0.74 . . 1 . . . . . . . . . 4980 1 172 . 1 1 29 29 LEU HD22 H 1 0.74 . . 1 . . . . . . . . . 4980 1 173 . 1 1 29 29 LEU HD23 H 1 0.74 . . 1 . . . . . . . . . 4980 1 174 . 1 1 30 30 MET N N 15 117.4 . . 1 . . . . . . . . . 4980 1 175 . 1 1 30 30 MET H H 1 8.47 . . 1 . . . . . . . . . 4980 1 176 . 1 1 30 30 MET HA H 1 4.14 . . 1 . . . . . . . . . 4980 1 177 . 1 1 30 30 MET HB2 H 1 0.81 . . 1 . . . . . . . . . 4980 1 178 . 1 1 30 30 MET HB3 H 1 0.81 . . 1 . . . . . . . . . 4980 1 179 . 1 1 30 30 MET HG2 H 1 2.31 . . 2 . . . . . . . . . 4980 1 180 . 1 1 30 30 MET HG3 H 1 1.33 . . 2 . . . . . . . . . 4980 1 181 . 1 1 31 31 MET N N 15 116.3 . . 1 . . . . . . . . . 4980 1 182 . 1 1 31 31 MET H H 1 8.67 . . 1 . . . . . . . . . 4980 1 183 . 1 1 31 31 MET HA H 1 4.27 . . 1 . . . . . . . . . 4980 1 184 . 1 1 31 31 MET HB2 H 1 1.64 . . 2 . . . . . . . . . 4980 1 185 . 1 1 31 31 MET HB3 H 1 1.35 . . 2 . . . . . . . . . 4980 1 186 . 1 1 31 31 MET HG2 H 1 2.30 . . 2 . . . . . . . . . 4980 1 187 . 1 1 31 31 MET HG3 H 1 0.46 . . 2 . . . . . . . . . 4980 1 188 . 1 1 32 32 CYS N N 15 115.5 . . 1 . . . . . . . . . 4980 1 189 . 1 1 32 32 CYS H H 1 6.59 . . 1 . . . . . . . . . 4980 1 190 . 1 1 32 32 CYS HA H 1 4.70 . . 1 . . . . . . . . . 4980 1 191 . 1 1 32 32 CYS HB2 H 1 3.35 . . 2 . . . . . . . . . 4980 1 192 . 1 1 32 32 CYS HB3 H 1 3.12 . . 2 . . . . . . . . . 4980 1 193 . 1 1 33 33 CYS N N 15 123.4 . . 1 . . . . . . . . . 4980 1 194 . 1 1 33 33 CYS H H 1 9.45 . . 1 . . . . . . . . . 4980 1 195 . 1 1 33 33 CYS HA H 1 4.39 . . 1 . . . . . . . . . 4980 1 196 . 1 1 33 33 CYS HB2 H 1 3.16 . . 2 . . . . . . . . . 4980 1 197 . 1 1 33 33 CYS HB3 H 1 3.10 . . 2 . . . . . . . . . 4980 1 198 . 1 1 34 34 ARG N N 15 116.2 . . 1 . . . . . . . . . 4980 1 199 . 1 1 34 34 ARG H H 1 8.10 . . 1 . . . . . . . . . 4980 1 200 . 1 1 34 34 ARG HA H 1 4.45 . . 1 . . . . . . . . . 4980 1 201 . 1 1 34 34 ARG HB2 H 1 2.38 . . 2 . . . . . . . . . 4980 1 202 . 1 1 34 34 ARG HB3 H 1 1.89 . . 2 . . . . . . . . . 4980 1 203 . 1 1 34 34 ARG HG2 H 1 1.84 . . 2 . . . . . . . . . 4980 1 204 . 1 1 34 34 ARG HG3 H 1 1.72 . . 2 . . . . . . . . . 4980 1 205 . 1 1 34 34 ARG HD2 H 1 3.43 . . 2 . . . . . . . . . 4980 1 206 . 1 1 34 34 ARG HD3 H 1 3.09 . . 2 . . . . . . . . . 4980 1 207 . 1 1 34 34 ARG NE N 15 83.8 . . 1 . . . . . . . . . 4980 1 208 . 1 1 34 34 ARG HE H 1 7.29 . . 1 . . . . . . . . . 4980 1 209 . 1 1 35 35 LYS N N 15 110.4 . . 1 . . . . . . . . . 4980 1 210 . 1 1 35 35 LYS H H 1 7.69 . . 1 . . . . . . . . . 4980 1 211 . 1 1 35 35 LYS HA H 1 4.34 . . 1 . . . . . . . . . 4980 1 212 . 1 1 35 35 LYS HB2 H 1 2.18 . . 2 . . . . . . . . . 4980 1 213 . 1 1 35 35 LYS HB3 H 1 1.94 . . 2 . . . . . . . . . 4980 1 214 . 1 1 35 35 LYS HG2 H 1 1.41 . . 2 . . . . . . . . . 4980 1 215 . 1 1 35 35 LYS HG3 H 1 1.26 . . 2 . . . . . . . . . 4980 1 216 . 1 1 35 35 LYS HD2 H 1 1.68 . . 2 . . . . . . . . . 4980 1 217 . 1 1 35 35 LYS HD3 H 1 1.58 . . 2 . . . . . . . . . 4980 1 218 . 1 1 36 36 MET N N 15 116.0 . . 1 . . . . . . . . . 4980 1 219 . 1 1 36 36 MET H H 1 8.20 . . 1 . . . . . . . . . 4980 1 220 . 1 1 36 36 MET HA H 1 4.72 . . 1 . . . . . . . . . 4980 1 221 . 1 1 36 36 MET HB2 H 1 2.33 . . 2 . . . . . . . . . 4980 1 222 . 1 1 36 36 MET HB3 H 1 1.99 . . 2 . . . . . . . . . 4980 1 223 . 1 1 36 36 MET HG2 H 1 2.57 . . 2 . . . . . . . . . 4980 1 224 . 1 1 36 36 MET HG3 H 1 2.18 . . 2 . . . . . . . . . 4980 1 225 . 1 1 37 37 THR N N 15 107.0 . . 1 . . . . . . . . . 4980 1 226 . 1 1 37 37 THR H H 1 7.56 . . 1 . . . . . . . . . 4980 1 227 . 1 1 37 37 THR HA H 1 5.23 . . 1 . . . . . . . . . 4980 1 228 . 1 1 37 37 THR HB H 1 4.79 . . 1 . . . . . . . . . 4980 1 229 . 1 1 37 37 THR HG21 H 1 1.15 . . 1 . . . . . . . . . 4980 1 230 . 1 1 37 37 THR HG22 H 1 1.15 . . 1 . . . . . . . . . 4980 1 231 . 1 1 37 37 THR HG23 H 1 1.15 . . 1 . . . . . . . . . 4980 1 232 . 1 1 38 38 GLN N N 15 120.4 . . 1 . . . . . . . . . 4980 1 233 . 1 1 38 38 GLN H H 1 7.33 . . 1 . . . . . . . . . 4980 1 234 . 1 1 38 38 GLN HA H 1 4.51 . . 1 . . . . . . . . . 4980 1 235 . 1 1 38 38 GLN HB2 H 1 2.04 . . 1 . . . . . . . . . 4980 1 236 . 1 1 38 38 GLN HB3 H 1 2.04 . . 1 . . . . . . . . . 4980 1 237 . 1 1 38 38 GLN HG2 H 1 2.35 . . 1 . . . . . . . . . 4980 1 238 . 1 1 38 38 GLN HG3 H 1 2.35 . . 1 . . . . . . . . . 4980 1 239 . 1 1 38 38 GLN NE2 N 15 111.8 . . 1 . . . . . . . . . 4980 1 240 . 1 1 38 38 GLN HE21 H 1 7.39 . . 2 . . . . . . . . . 4980 1 241 . 1 1 38 38 GLN HE22 H 1 6.47 . . 2 . . . . . . . . . 4980 1 242 . 1 1 39 39 GLY N N 15 117.7 . . 1 . . . . . . . . . 4980 1 243 . 1 1 39 39 GLY H H 1 8.35 . . 1 . . . . . . . . . 4980 1 244 . 1 1 39 39 GLY HA2 H 1 4.16 . . 2 . . . . . . . . . 4980 1 245 . 1 1 39 39 GLY HA3 H 1 3.20 . . 2 . . . . . . . . . 4980 1 246 . 1 1 40 40 LYS N N 15 116.3 . . 1 . . . . . . . . . 4980 1 247 . 1 1 40 40 LYS H H 1 7.22 . . 1 . . . . . . . . . 4980 1 248 . 1 1 40 40 LYS HA H 1 3.53 . . 1 . . . . . . . . . 4980 1 249 . 1 1 40 40 LYS HB2 H 1 1.59 . . 2 . . . . . . . . . 4980 1 250 . 1 1 40 40 LYS HB3 H 1 1.48 . . 2 . . . . . . . . . 4980 1 251 . 1 1 40 40 LYS HG2 H 1 1.11 . . 2 . . . . . . . . . 4980 1 252 . 1 1 40 40 LYS HG3 H 1 0.93 . . 2 . . . . . . . . . 4980 1 253 . 1 1 40 40 LYS HD2 H 1 1.49 . . 2 . . . . . . . . . 4980 1 254 . 1 1 40 40 LYS HE2 H 1 2.82 . . 2 . . . . . . . . . 4980 1 255 . 1 1 41 41 CYS N N 15 118.8 . . 1 . . . . . . . . . 4980 1 256 . 1 1 41 41 CYS H H 1 8.89 . . 1 . . . . . . . . . 4980 1 257 . 1 1 41 41 CYS HA H 1 4.67 . . 1 . . . . . . . . . 4980 1 258 . 1 1 41 41 CYS HB2 H 1 2.98 . . 2 . . . . . . . . . 4980 1 259 . 1 1 41 41 CYS HB3 H 1 2.76 . . 2 . . . . . . . . . 4980 1 260 . 1 1 42 42 LYS N N 15 129.6 . . 1 . . . . . . . . . 4980 1 261 . 1 1 42 42 LYS H H 1 7.90 . . 1 . . . . . . . . . 4980 1 262 . 1 1 42 42 LYS HA H 1 4.53 . . 1 . . . . . . . . . 4980 1 263 . 1 1 42 42 LYS HB2 H 1 1.66 . . 2 . . . . . . . . . 4980 1 264 . 1 1 43 43 PRO HA H 1 4.56 . . 1 . . . . . . . . . 4980 1 265 . 1 1 43 43 PRO HB2 H 1 2.47 . . 2 . . . . . . . . . 4980 1 266 . 1 1 43 43 PRO HB3 H 1 2.07 . . 2 . . . . . . . . . 4980 1 267 . 1 1 43 43 PRO HG2 H 1 2.17 . . 2 . . . . . . . . . 4980 1 268 . 1 1 43 43 PRO HD2 H 1 4.02 . . 2 . . . . . . . . . 4980 1 269 . 1 1 43 43 PRO HD3 H 1 3.89 . . 2 . . . . . . . . . 4980 1 270 . 1 1 44 44 VAL N N 15 111.1 . . 1 . . . . . . . . . 4980 1 271 . 1 1 44 44 VAL H H 1 6.97 . . 1 . . . . . . . . . 4980 1 272 . 1 1 44 44 VAL HA H 1 5.29 . . 1 . . . . . . . . . 4980 1 273 . 1 1 44 44 VAL HB H 1 2.12 . . 1 . . . . . . . . . 4980 1 274 . 1 1 44 44 VAL HG11 H 1 0.95 . . 1 . . . . . . . . . 4980 1 275 . 1 1 44 44 VAL HG12 H 1 0.95 . . 1 . . . . . . . . . 4980 1 276 . 1 1 44 44 VAL HG13 H 1 0.95 . . 1 . . . . . . . . . 4980 1 277 . 1 1 44 44 VAL HG21 H 1 0.95 . . 1 . . . . . . . . . 4980 1 278 . 1 1 44 44 VAL HG22 H 1 0.95 . . 1 . . . . . . . . . 4980 1 279 . 1 1 44 44 VAL HG23 H 1 0.95 . . 1 . . . . . . . . . 4980 1 280 . 1 1 45 45 ASN N N 15 119.9 . . 1 . . . . . . . . . 4980 1 281 . 1 1 45 45 ASN H H 1 8.74 . . 1 . . . . . . . . . 4980 1 282 . 1 1 45 45 ASN HA H 1 4.76 . . 1 . . . . . . . . . 4980 1 283 . 1 1 45 45 ASN HB2 H 1 2.35 . . 2 . . . . . . . . . 4980 1 284 . 1 1 45 45 ASN HB3 H 1 2.10 . . 2 . . . . . . . . . 4980 1 285 . 1 1 45 45 ASN ND2 N 15 115.1 . . 1 . . . . . . . . . 4980 1 286 . 1 1 45 45 ASN HD21 H 1 6.76 . . 2 . . . . . . . . . 4980 1 287 . 1 1 45 45 ASN HD22 H 1 4.19 . . 2 . . . . . . . . . 4980 1 288 . 1 1 46 46 THR N N 15 120.0 . . 1 . . . . . . . . . 4980 1 289 . 1 1 46 46 THR H H 1 6.94 . . 1 . . . . . . . . . 4980 1 290 . 1 1 46 46 THR HA H 1 5.13 . . 1 . . . . . . . . . 4980 1 291 . 1 1 46 46 THR HB H 1 2.25 . . 1 . . . . . . . . . 4980 1 292 . 1 1 46 46 THR HG21 H 1 0.73 . . 1 . . . . . . . . . 4980 1 293 . 1 1 46 46 THR HG22 H 1 0.73 . . 1 . . . . . . . . . 4980 1 294 . 1 1 46 46 THR HG23 H 1 0.73 . . 1 . . . . . . . . . 4980 1 295 . 1 1 47 47 PHE N N 15 124.5 . . 1 . . . . . . . . . 4980 1 296 . 1 1 47 47 PHE H H 1 9.32 . . 1 . . . . . . . . . 4980 1 297 . 1 1 47 47 PHE HA H 1 4.90 . . 1 . . . . . . . . . 4980 1 298 . 1 1 47 47 PHE HB2 H 1 2.70 . . 2 . . . . . . . . . 4980 1 299 . 1 1 47 47 PHE HB3 H 1 2.58 . . 2 . . . . . . . . . 4980 1 300 . 1 1 47 47 PHE HD1 H 1 6.81 . . 1 . . . . . . . . . 4980 1 301 . 1 1 47 47 PHE HD2 H 1 6.81 . . 1 . . . . . . . . . 4980 1 302 . 1 1 47 47 PHE HE1 H 1 6.87 . . 1 . . . . . . . . . 4980 1 303 . 1 1 47 47 PHE HE2 H 1 6.87 . . 1 . . . . . . . . . 4980 1 304 . 1 1 47 47 PHE HZ H 1 6.48 . . 1 . . . . . . . . . 4980 1 305 . 1 1 48 48 VAL N N 15 120.8 . . 1 . . . . . . . . . 4980 1 306 . 1 1 48 48 VAL H H 1 9.33 . . 1 . . . . . . . . . 4980 1 307 . 1 1 48 48 VAL HA H 1 4.19 . . 1 . . . . . . . . . 4980 1 308 . 1 1 48 48 VAL HB H 1 2.47 . . 1 . . . . . . . . . 4980 1 309 . 1 1 48 48 VAL HG11 H 1 0.99 . . 2 . . . . . . . . . 4980 1 310 . 1 1 48 48 VAL HG12 H 1 0.99 . . 2 . . . . . . . . . 4980 1 311 . 1 1 48 48 VAL HG13 H 1 0.99 . . 2 . . . . . . . . . 4980 1 312 . 1 1 48 48 VAL HG21 H 1 0.87 . . 2 . . . . . . . . . 4980 1 313 . 1 1 48 48 VAL HG22 H 1 0.87 . . 2 . . . . . . . . . 4980 1 314 . 1 1 48 48 VAL HG23 H 1 0.87 . . 2 . . . . . . . . . 4980 1 315 . 1 1 49 49 HIS N N 15 124.6 . . 1 . . . . . . . . . 4980 1 316 . 1 1 49 49 HIS H H 1 8.77 . . 1 . . . . . . . . . 4980 1 317 . 1 1 49 49 HIS HA H 1 5.30 . . 1 . . . . . . . . . 4980 1 318 . 1 1 49 49 HIS HB2 H 1 3.43 . . 2 . . . . . . . . . 4980 1 319 . 1 1 49 49 HIS HB3 H 1 2.79 . . 2 . . . . . . . . . 4980 1 320 . 1 1 49 49 HIS HD2 H 1 6.54 . . 1 . . . . . . . . . 4980 1 321 . 1 1 49 49 HIS HE1 H 1 7.94 . . 1 . . . . . . . . . 4980 1 322 . 1 1 50 50 GLU N N 15 116.4 . . 1 . . . . . . . . . 4980 1 323 . 1 1 50 50 GLU H H 1 6.56 . . 1 . . . . . . . . . 4980 1 324 . 1 1 50 50 GLU HA H 1 4.72 . . 1 . . . . . . . . . 4980 1 325 . 1 1 50 50 GLU HB2 H 1 1.45 . . 1 . . . . . . . . . 4980 1 326 . 1 1 50 50 GLU HB3 H 1 1.45 . . 1 . . . . . . . . . 4980 1 327 . 1 1 50 50 GLU HG2 H 1 2.55 . . 1 . . . . . . . . . 4980 1 328 . 1 1 50 50 GLU HG3 H 1 2.55 . . 1 . . . . . . . . . 4980 1 329 . 1 1 51 51 SER N N 15 116.8 . . 1 . . . . . . . . . 4980 1 330 . 1 1 51 51 SER H H 1 9.59 . . 1 . . . . . . . . . 4980 1 331 . 1 1 51 51 SER HA H 1 4.19 . . 1 . . . . . . . . . 4980 1 332 . 1 1 51 51 SER HB2 H 1 4.25 . . 2 . . . . . . . . . 4980 1 333 . 1 1 51 51 SER HB3 H 1 4.05 . . 2 . . . . . . . . . 4980 1 334 . 1 1 52 52 LEU N N 15 123.4 . . 1 . . . . . . . . . 4980 1 335 . 1 1 52 52 LEU H H 1 8.78 . . 1 . . . . . . . . . 4980 1 336 . 1 1 52 52 LEU HA H 1 4.05 . . 1 . . . . . . . . . 4980 1 337 . 1 1 52 52 LEU HB2 H 1 1.74 . . 1 . . . . . . . . . 4980 1 338 . 1 1 52 52 LEU HB3 H 1 1.74 . . 1 . . . . . . . . . 4980 1 339 . 1 1 52 52 LEU HG H 1 1.58 . . 1 . . . . . . . . . 4980 1 340 . 1 1 52 52 LEU HD11 H 1 1.06 . . 2 . . . . . . . . . 4980 1 341 . 1 1 52 52 LEU HD12 H 1 1.06 . . 2 . . . . . . . . . 4980 1 342 . 1 1 52 52 LEU HD13 H 1 1.06 . . 2 . . . . . . . . . 4980 1 343 . 1 1 52 52 LEU HD21 H 1 0.98 . . 2 . . . . . . . . . 4980 1 344 . 1 1 52 52 LEU HD22 H 1 0.98 . . 2 . . . . . . . . . 4980 1 345 . 1 1 52 52 LEU HD23 H 1 0.98 . . 2 . . . . . . . . . 4980 1 346 . 1 1 53 53 ALA N N 15 119.8 . . 1 . . . . . . . . . 4980 1 347 . 1 1 53 53 ALA H H 1 8.46 . . 1 . . . . . . . . . 4980 1 348 . 1 1 53 53 ALA HA H 1 3.93 . . 1 . . . . . . . . . 4980 1 349 . 1 1 53 53 ALA HB1 H 1 1.36 . . 1 . . . . . . . . . 4980 1 350 . 1 1 53 53 ALA HB2 H 1 1.36 . . 1 . . . . . . . . . 4980 1 351 . 1 1 53 53 ALA HB3 H 1 1.36 . . 1 . . . . . . . . . 4980 1 352 . 1 1 54 54 ASP N N 15 119.6 . . 1 . . . . . . . . . 4980 1 353 . 1 1 54 54 ASP H H 1 7.83 . . 1 . . . . . . . . . 4980 1 354 . 1 1 54 54 ASP HA H 1 4.35 . . 1 . . . . . . . . . 4980 1 355 . 1 1 54 54 ASP HB2 H 1 2.91 . . 2 . . . . . . . . . 4980 1 356 . 1 1 54 54 ASP HB3 H 1 2.44 . . 2 . . . . . . . . . 4980 1 357 . 1 1 55 55 VAL N N 15 121.1 . . 1 . . . . . . . . . 4980 1 358 . 1 1 55 55 VAL H H 1 7.88 . . 1 . . . . . . . . . 4980 1 359 . 1 1 55 55 VAL HA H 1 3.68 . . 1 . . . . . . . . . 4980 1 360 . 1 1 55 55 VAL HB H 1 2.14 . . 1 . . . . . . . . . 4980 1 361 . 1 1 55 55 VAL HG11 H 1 1.03 . . 1 . . . . . . . . . 4980 1 362 . 1 1 55 55 VAL HG12 H 1 1.03 . . 1 . . . . . . . . . 4980 1 363 . 1 1 55 55 VAL HG13 H 1 1.03 . . 1 . . . . . . . . . 4980 1 364 . 1 1 55 55 VAL HG21 H 1 1.03 . . 1 . . . . . . . . . 4980 1 365 . 1 1 55 55 VAL HG22 H 1 1.03 . . 1 . . . . . . . . . 4980 1 366 . 1 1 55 55 VAL HG23 H 1 1.03 . . 1 . . . . . . . . . 4980 1 367 . 1 1 56 56 LYS N N 15 119.3 . . 1 . . . . . . . . . 4980 1 368 . 1 1 56 56 LYS H H 1 9.00 . . 1 . . . . . . . . . 4980 1 369 . 1 1 56 56 LYS HA H 1 3.62 . . 1 . . . . . . . . . 4980 1 370 . 1 1 56 56 LYS HB2 H 1 1.82 . . 2 . . . . . . . . . 4980 1 371 . 1 1 56 56 LYS HB3 H 1 1.81 . . 2 . . . . . . . . . 4980 1 372 . 1 1 56 56 LYS HG2 H 1 1.66 . . 2 . . . . . . . . . 4980 1 373 . 1 1 56 56 LYS HG3 H 1 1.14 . . 2 . . . . . . . . . 4980 1 374 . 1 1 57 57 ALA N N 15 119.5 . . 1 . . . . . . . . . 4980 1 375 . 1 1 57 57 ALA H H 1 7.53 . . 1 . . . . . . . . . 4980 1 376 . 1 1 57 57 ALA HA H 1 3.97 . . 1 . . . . . . . . . 4980 1 377 . 1 1 57 57 ALA HB1 H 1 1.44 . . 1 . . . . . . . . . 4980 1 378 . 1 1 57 57 ALA HB2 H 1 1.44 . . 1 . . . . . . . . . 4980 1 379 . 1 1 57 57 ALA HB3 H 1 1.44 . . 1 . . . . . . . . . 4980 1 380 . 1 1 58 58 VAL N N 15 120.3 . . 1 . . . . . . . . . 4980 1 381 . 1 1 58 58 VAL H H 1 7.58 . . 1 . . . . . . . . . 4980 1 382 . 1 1 58 58 VAL HA H 1 3.18 . . 1 . . . . . . . . . 4980 1 383 . 1 1 58 58 VAL HB H 1 2.16 . . 1 . . . . . . . . . 4980 1 384 . 1 1 58 58 VAL HG11 H 1 1.09 . . 2 . . . . . . . . . 4980 1 385 . 1 1 58 58 VAL HG12 H 1 1.09 . . 2 . . . . . . . . . 4980 1 386 . 1 1 58 58 VAL HG13 H 1 1.09 . . 2 . . . . . . . . . 4980 1 387 . 1 1 58 58 VAL HG21 H 1 0.72 . . 2 . . . . . . . . . 4980 1 388 . 1 1 58 58 VAL HG22 H 1 0.72 . . 2 . . . . . . . . . 4980 1 389 . 1 1 58 58 VAL HG23 H 1 0.72 . . 2 . . . . . . . . . 4980 1 390 . 1 1 59 59 CYS N N 15 112.4 . . 1 . . . . . . . . . 4980 1 391 . 1 1 59 59 CYS H H 1 6.81 . . 1 . . . . . . . . . 4980 1 392 . 1 1 59 59 CYS HA H 1 3.49 . . 1 . . . . . . . . . 4980 1 393 . 1 1 59 59 CYS HB2 H 1 2.65 . . 2 . . . . . . . . . 4980 1 394 . 1 1 59 59 CYS HB3 H 1 2.52 . . 2 . . . . . . . . . 4980 1 395 . 1 1 60 60 SER N N 15 112.5 . . 1 . . . . . . . . . 4980 1 396 . 1 1 60 60 SER H H 1 7.48 . . 1 . . . . . . . . . 4980 1 397 . 1 1 60 60 SER HA H 1 4.55 . . 1 . . . . . . . . . 4980 1 398 . 1 1 60 60 SER HB2 H 1 3.91 . . 2 . . . . . . . . . 4980 1 399 . 1 1 60 60 SER HB3 H 1 3.87 . . 2 . . . . . . . . . 4980 1 400 . 1 1 61 61 GLN N N 15 123.7 . . 1 . . . . . . . . . 4980 1 401 . 1 1 61 61 GLN H H 1 7.70 . . 1 . . . . . . . . . 4980 1 402 . 1 1 61 61 GLN HA H 1 4.56 . . 1 . . . . . . . . . 4980 1 403 . 1 1 61 61 GLN HB2 H 1 2.33 . . 2 . . . . . . . . . 4980 1 404 . 1 1 61 61 GLN HG2 H 1 2.68 . . 2 . . . . . . . . . 4980 1 405 . 1 1 62 62 LYS N N 15 121.7 . . 1 . . . . . . . . . 4980 1 406 . 1 1 62 62 LYS H H 1 7.54 . . 1 . . . . . . . . . 4980 1 407 . 1 1 62 62 LYS HA H 1 4.22 . . 1 . . . . . . . . . 4980 1 408 . 1 1 62 62 LYS HB2 H 1 1.91 . . 2 . . . . . . . . . 4980 1 409 . 1 1 62 62 LYS HB3 H 1 1.80 . . 2 . . . . . . . . . 4980 1 410 . 1 1 62 62 LYS HG2 H 1 1.38 . . 2 . . . . . . . . . 4980 1 411 . 1 1 62 62 LYS HG3 H 1 1.19 . . 2 . . . . . . . . . 4980 1 412 . 1 1 63 63 LYS N N 15 129.2 . . 1 . . . . . . . . . 4980 1 413 . 1 1 63 63 LYS H H 1 8.41 . . 1 . . . . . . . . . 4980 1 414 . 1 1 63 63 LYS HA H 1 4.06 . . 1 . . . . . . . . . 4980 1 415 . 1 1 63 63 LYS HB2 H 1 1.60 . . 2 . . . . . . . . . 4980 1 416 . 1 1 63 63 LYS HB3 H 1 1.52 . . 2 . . . . . . . . . 4980 1 417 . 1 1 63 63 LYS HG2 H 1 1.19 . . 2 . . . . . . . . . 4980 1 418 . 1 1 63 63 LYS HG3 H 1 1.12 . . 2 . . . . . . . . . 4980 1 419 . 1 1 64 64 VAL N N 15 121.0 . . 1 . . . . . . . . . 4980 1 420 . 1 1 64 64 VAL H H 1 8.32 . . 1 . . . . . . . . . 4980 1 421 . 1 1 64 64 VAL HA H 1 4.48 . . 1 . . . . . . . . . 4980 1 422 . 1 1 64 64 VAL HB H 1 2.10 . . 1 . . . . . . . . . 4980 1 423 . 1 1 64 64 VAL HG11 H 1 0.67 . . 2 . . . . . . . . . 4980 1 424 . 1 1 64 64 VAL HG12 H 1 0.67 . . 2 . . . . . . . . . 4980 1 425 . 1 1 64 64 VAL HG13 H 1 0.67 . . 2 . . . . . . . . . 4980 1 426 . 1 1 64 64 VAL HG21 H 1 0.38 . . 2 . . . . . . . . . 4980 1 427 . 1 1 64 64 VAL HG22 H 1 0.38 . . 2 . . . . . . . . . 4980 1 428 . 1 1 64 64 VAL HG23 H 1 0.38 . . 2 . . . . . . . . . 4980 1 429 . 1 1 65 65 THR N N 15 116.2 . . 1 . . . . . . . . . 4980 1 430 . 1 1 65 65 THR H H 1 7.96 . . 1 . . . . . . . . . 4980 1 431 . 1 1 65 65 THR HA H 1 4.26 . . 1 . . . . . . . . . 4980 1 432 . 1 1 65 65 THR HB H 1 3.85 . . 1 . . . . . . . . . 4980 1 433 . 1 1 65 65 THR HG21 H 1 1.26 . . 1 . . . . . . . . . 4980 1 434 . 1 1 65 65 THR HG22 H 1 1.26 . . 1 . . . . . . . . . 4980 1 435 . 1 1 65 65 THR HG23 H 1 1.26 . . 1 . . . . . . . . . 4980 1 436 . 1 1 66 66 CYS N N 15 124.1 . . 1 . . . . . . . . . 4980 1 437 . 1 1 66 66 CYS H H 1 8.79 . . 1 . . . . . . . . . 4980 1 438 . 1 1 66 66 CYS HA H 1 4.43 . . 1 . . . . . . . . . 4980 1 439 . 1 1 66 66 CYS HB2 H 1 3.39 . . 2 . . . . . . . . . 4980 1 440 . 1 1 66 66 CYS HB3 H 1 2.87 . . 2 . . . . . . . . . 4980 1 441 . 1 1 67 67 LYS N N 15 127.4 . . 1 . . . . . . . . . 4980 1 442 . 1 1 67 67 LYS H H 1 10.96 . . 1 . . . . . . . . . 4980 1 443 . 1 1 67 67 LYS HA H 1 3.97 . . 1 . . . . . . . . . 4980 1 444 . 1 1 67 67 LYS HB2 H 1 1.89 . . 2 . . . . . . . . . 4980 1 445 . 1 1 67 67 LYS HB3 H 1 1.76 . . 2 . . . . . . . . . 4980 1 446 . 1 1 67 67 LYS HG2 H 1 1.49 . . 2 . . . . . . . . . 4980 1 447 . 1 1 68 68 ASP N N 15 116.3 . . 1 . . . . . . . . . 4980 1 448 . 1 1 68 68 ASP H H 1 8.02 . . 1 . . . . . . . . . 4980 1 449 . 1 1 68 68 ASP HA H 1 4.43 . . 1 . . . . . . . . . 4980 1 450 . 1 1 68 68 ASP HB2 H 1 2.96 . . 2 . . . . . . . . . 4980 1 451 . 1 1 68 68 ASP HB3 H 1 2.56 . . 2 . . . . . . . . . 4980 1 452 . 1 1 69 69 GLY N N 15 108.2 . . 1 . . . . . . . . . 4980 1 453 . 1 1 69 69 GLY H H 1 8.03 . . 1 . . . . . . . . . 4980 1 454 . 1 1 69 69 GLY HA2 H 1 4.22 . . 2 . . . . . . . . . 4980 1 455 . 1 1 69 69 GLY HA3 H 1 3.47 . . 2 . . . . . . . . . 4980 1 456 . 1 1 70 70 GLN N N 15 119.4 . . 1 . . . . . . . . . 4980 1 457 . 1 1 70 70 GLN H H 1 8.12 . . 1 . . . . . . . . . 4980 1 458 . 1 1 70 70 GLN HA H 1 4.32 . . 1 . . . . . . . . . 4980 1 459 . 1 1 70 70 GLN HB2 H 1 2.12 . . 2 . . . . . . . . . 4980 1 460 . 1 1 70 70 GLN HB3 H 1 1.89 . . 2 . . . . . . . . . 4980 1 461 . 1 1 70 70 GLN HG2 H 1 2.30 . . 2 . . . . . . . . . 4980 1 462 . 1 1 71 71 THR N N 15 111.9 . . 1 . . . . . . . . . 4980 1 463 . 1 1 71 71 THR H H 1 8.55 . . 1 . . . . . . . . . 4980 1 464 . 1 1 71 71 THR HA H 1 4.46 . . 1 . . . . . . . . . 4980 1 465 . 1 1 71 71 THR HB H 1 4.34 . . 1 . . . . . . . . . 4980 1 466 . 1 1 71 71 THR HG21 H 1 1.14 . . 1 . . . . . . . . . 4980 1 467 . 1 1 71 71 THR HG22 H 1 1.14 . . 1 . . . . . . . . . 4980 1 468 . 1 1 71 71 THR HG23 H 1 1.14 . . 1 . . . . . . . . . 4980 1 469 . 1 1 72 72 ASN N N 15 118.9 . . 1 . . . . . . . . . 4980 1 470 . 1 1 72 72 ASN H H 1 8.22 . . 1 . . . . . . . . . 4980 1 471 . 1 1 72 72 ASN HA H 1 4.82 . . 1 . . . . . . . . . 4980 1 472 . 1 1 72 72 ASN HB2 H 1 3.01 . . 2 . . . . . . . . . 4980 1 473 . 1 1 72 72 ASN HB3 H 1 2.80 . . 2 . . . . . . . . . 4980 1 474 . 1 1 72 72 ASN ND2 N 15 111.4 . . 1 . . . . . . . . . 4980 1 475 . 1 1 72 72 ASN HD21 H 1 7.40 . . 2 . . . . . . . . . 4980 1 476 . 1 1 72 72 ASN HD22 H 1 6.68 . . 2 . . . . . . . . . 4980 1 477 . 1 1 73 73 CYS N N 15 117.4 . . 1 . . . . . . . . . 4980 1 478 . 1 1 73 73 CYS H H 1 7.48 . . 1 . . . . . . . . . 4980 1 479 . 1 1 73 73 CYS HA H 1 5.38 . . 1 . . . . . . . . . 4980 1 480 . 1 1 73 73 CYS HB2 H 1 2.61 . . 2 . . . . . . . . . 4980 1 481 . 1 1 73 73 CYS HB3 H 1 2.56 . . 2 . . . . . . . . . 4980 1 482 . 1 1 74 74 TYR N N 15 119.2 . . 1 . . . . . . . . . 4980 1 483 . 1 1 74 74 TYR H H 1 8.98 . . 1 . . . . . . . . . 4980 1 484 . 1 1 74 74 TYR HA H 1 5.09 . . 1 . . . . . . . . . 4980 1 485 . 1 1 74 74 TYR HB2 H 1 2.91 . . 2 . . . . . . . . . 4980 1 486 . 1 1 74 74 TYR HB3 H 1 2.15 . . 2 . . . . . . . . . 4980 1 487 . 1 1 74 74 TYR HD1 H 1 6.69 . . 1 . . . . . . . . . 4980 1 488 . 1 1 74 74 TYR HD2 H 1 6.69 . . 1 . . . . . . . . . 4980 1 489 . 1 1 74 74 TYR HE1 H 1 6.54 . . 1 . . . . . . . . . 4980 1 490 . 1 1 74 74 TYR HE2 H 1 6.54 . . 1 . . . . . . . . . 4980 1 491 . 1 1 75 75 GLN N N 15 122.5 . . 1 . . . . . . . . . 4980 1 492 . 1 1 75 75 GLN H H 1 9.48 . . 1 . . . . . . . . . 4980 1 493 . 1 1 75 75 GLN HA H 1 5.38 . . 1 . . . . . . . . . 4980 1 494 . 1 1 75 75 GLN HB2 H 1 1.86 . . 2 . . . . . . . . . 4980 1 495 . 1 1 75 75 GLN HB3 H 1 1.66 . . 2 . . . . . . . . . 4980 1 496 . 1 1 75 75 GLN HG2 H 1 2.43 . . 2 . . . . . . . . . 4980 1 497 . 1 1 75 75 GLN NE2 N 15 108.6 . . 1 . . . . . . . . . 4980 1 498 . 1 1 75 75 GLN HE21 H 1 6.49 . . 2 . . . . . . . . . 4980 1 499 . 1 1 75 75 GLN HE22 H 1 6.41 . . 2 . . . . . . . . . 4980 1 500 . 1 1 76 76 SER N N 15 122.1 . . 1 . . . . . . . . . 4980 1 501 . 1 1 76 76 SER H H 1 9.29 . . 1 . . . . . . . . . 4980 1 502 . 1 1 76 76 SER HA H 1 4.68 . . 1 . . . . . . . . . 4980 1 503 . 1 1 76 76 SER HB2 H 1 4.80 . . 2 . . . . . . . . . 4980 1 504 . 1 1 77 77 LYS N N 15 126.6 . . 1 . . . . . . . . . 4980 1 505 . 1 1 77 77 LYS H H 1 8.94 . . 1 . . . . . . . . . 4980 1 506 . 1 1 77 77 LYS HA H 1 4.18 . . 1 . . . . . . . . . 4980 1 507 . 1 1 77 77 LYS HB2 H 1 1.84 . . 1 . . . . . . . . . 4980 1 508 . 1 1 77 77 LYS HB3 H 1 1.84 . . 1 . . . . . . . . . 4980 1 509 . 1 1 77 77 LYS HG2 H 1 1.47 . . 2 . . . . . . . . . 4980 1 510 . 1 1 77 77 LYS HD2 H 1 1.70 . . 2 . . . . . . . . . 4980 1 511 . 1 1 77 77 LYS HE2 H 1 2.93 . . 2 . . . . . . . . . 4980 1 512 . 1 1 78 78 SER N N 15 113.6 . . 1 . . . . . . . . . 4980 1 513 . 1 1 78 78 SER H H 1 8.59 . . 1 . . . . . . . . . 4980 1 514 . 1 1 78 78 SER HA H 1 4.84 . . 1 . . . . . . . . . 4980 1 515 . 1 1 78 78 SER HB2 H 1 3.90 . . 2 . . . . . . . . . 4980 1 516 . 1 1 78 78 SER HB3 H 1 3.72 . . 2 . . . . . . . . . 4980 1 517 . 1 1 78 78 SER HG H 1 5.55 . . 1 . . . . . . . . . 4980 1 518 . 1 1 79 79 THR N N 15 113.2 . . 1 . . . . . . . . . 4980 1 519 . 1 1 79 79 THR H H 1 8.13 . . 1 . . . . . . . . . 4980 1 520 . 1 1 79 79 THR HA H 1 3.22 . . 1 . . . . . . . . . 4980 1 521 . 1 1 79 79 THR HB H 1 3.66 . . 1 . . . . . . . . . 4980 1 522 . 1 1 79 79 THR HG21 H 1 0.69 . . 1 . . . . . . . . . 4980 1 523 . 1 1 79 79 THR HG22 H 1 0.69 . . 1 . . . . . . . . . 4980 1 524 . 1 1 79 79 THR HG23 H 1 0.69 . . 1 . . . . . . . . . 4980 1 525 . 1 1 80 80 MET N N 15 120.6 . . 1 . . . . . . . . . 4980 1 526 . 1 1 80 80 MET H H 1 8.51 . . 1 . . . . . . . . . 4980 1 527 . 1 1 80 80 MET HA H 1 4.62 . . 1 . . . . . . . . . 4980 1 528 . 1 1 80 80 MET HB2 H 1 1.83 . . 2 . . . . . . . . . 4980 1 529 . 1 1 81 81 ARG N N 15 122.1 . . 1 . . . . . . . . . 4980 1 530 . 1 1 81 81 ARG H H 1 9.51 . . 1 . . . . . . . . . 4980 1 531 . 1 1 81 81 ARG HA H 1 4.34 . . 1 . . . . . . . . . 4980 1 532 . 1 1 81 81 ARG HB2 H 1 1.84 . . 2 . . . . . . . . . 4980 1 533 . 1 1 81 81 ARG HG2 H 1 1.70 . . 2 . . . . . . . . . 4980 1 534 . 1 1 81 81 ARG HD2 H 1 3.27 . . 2 . . . . . . . . . 4980 1 535 . 1 1 81 81 ARG HD3 H 1 3.10 . . 2 . . . . . . . . . 4980 1 536 . 1 1 81 81 ARG NE N 15 85.3 . . 1 . . . . . . . . . 4980 1 537 . 1 1 81 81 ARG HE H 1 7.34 . . 1 . . . . . . . . . 4980 1 538 . 1 1 82 82 ILE N N 15 119.9 . . 1 . . . . . . . . . 4980 1 539 . 1 1 82 82 ILE H H 1 8.64 . . 1 . . . . . . . . . 4980 1 540 . 1 1 82 82 ILE HA H 1 5.26 . . 1 . . . . . . . . . 4980 1 541 . 1 1 82 82 ILE HB H 1 1.81 . . 1 . . . . . . . . . 4980 1 542 . 1 1 82 82 ILE HG21 H 1 0.77 . . 1 . . . . . . . . . 4980 1 543 . 1 1 82 82 ILE HG22 H 1 0.77 . . 1 . . . . . . . . . 4980 1 544 . 1 1 82 82 ILE HG23 H 1 0.77 . . 1 . . . . . . . . . 4980 1 545 . 1 1 82 82 ILE HG12 H 1 1.23 . . 2 . . . . . . . . . 4980 1 546 . 1 1 82 82 ILE HG13 H 1 0.96 . . 2 . . . . . . . . . 4980 1 547 . 1 1 82 82 ILE HD11 H 1 0.70 . . 1 . . . . . . . . . 4980 1 548 . 1 1 82 82 ILE HD12 H 1 0.70 . . 1 . . . . . . . . . 4980 1 549 . 1 1 82 82 ILE HD13 H 1 0.70 . . 1 . . . . . . . . . 4980 1 550 . 1 1 83 83 THR N N 15 118.5 . . 1 . . . . . . . . . 4980 1 551 . 1 1 83 83 THR H H 1 9.26 . . 1 . . . . . . . . . 4980 1 552 . 1 1 83 83 THR HA H 1 5.01 . . 1 . . . . . . . . . 4980 1 553 . 1 1 83 83 THR HB H 1 3.90 . . 1 . . . . . . . . . 4980 1 554 . 1 1 83 83 THR HG21 H 1 1.22 . . 1 . . . . . . . . . 4980 1 555 . 1 1 83 83 THR HG22 H 1 1.22 . . 1 . . . . . . . . . 4980 1 556 . 1 1 83 83 THR HG23 H 1 1.22 . . 1 . . . . . . . . . 4980 1 557 . 1 1 84 84 ASP N N 15 127.2 . . 1 . . . . . . . . . 4980 1 558 . 1 1 84 84 ASP H H 1 9.24 . . 1 . . . . . . . . . 4980 1 559 . 1 1 84 84 ASP HA H 1 5.01 . . 1 . . . . . . . . . 4980 1 560 . 1 1 84 84 ASP HB2 H 1 2.58 . . 2 . . . . . . . . . 4980 1 561 . 1 1 84 84 ASP HB3 H 1 2.46 . . 2 . . . . . . . . . 4980 1 562 . 1 1 85 85 CYS N N 15 121.5 . . 1 . . . . . . . . . 4980 1 563 . 1 1 85 85 CYS H H 1 8.81 . . 1 . . . . . . . . . 4980 1 564 . 1 1 85 85 CYS HA H 1 5.91 . . 1 . . . . . . . . . 4980 1 565 . 1 1 85 85 CYS HB2 H 1 2.82 . . 2 . . . . . . . . . 4980 1 566 . 1 1 85 85 CYS HB3 H 1 2.53 . . 2 . . . . . . . . . 4980 1 567 . 1 1 86 86 ARG N N 15 121.5 . . 1 . . . . . . . . . 4980 1 568 . 1 1 86 86 ARG H H 1 8.20 . . 1 . . . . . . . . . 4980 1 569 . 1 1 86 86 ARG HA H 1 5.39 . . 1 . . . . . . . . . 4980 1 570 . 1 1 86 86 ARG HB2 H 1 1.94 . . 2 . . . . . . . . . 4980 1 571 . 1 1 86 86 ARG HB3 H 1 1.84 . . 2 . . . . . . . . . 4980 1 572 . 1 1 86 86 ARG HG2 H 1 1.73 . . 2 . . . . . . . . . 4980 1 573 . 1 1 86 86 ARG HD2 H 1 3.25 . . 2 . . . . . . . . . 4980 1 574 . 1 1 86 86 ARG NE N 15 85.4 . . 1 . . . . . . . . . 4980 1 575 . 1 1 86 86 ARG HE H 1 7.79 . . 1 . . . . . . . . . 4980 1 576 . 1 1 87 87 GLU N N 15 128.0 . . 1 . . . . . . . . . 4980 1 577 . 1 1 87 87 GLU H H 1 8.76 . . 1 . . . . . . . . . 4980 1 578 . 1 1 87 87 GLU HA H 1 4.26 . . 1 . . . . . . . . . 4980 1 579 . 1 1 87 87 GLU HB2 H 1 2.02 . . 2 . . . . . . . . . 4980 1 580 . 1 1 88 88 THR N N 15 115.0 . . 1 . . . . . . . . . 4980 1 581 . 1 1 88 88 THR H H 1 8.12 . . 1 . . . . . . . . . 4980 1 582 . 1 1 88 88 THR HA H 1 4.49 . . 1 . . . . . . . . . 4980 1 583 . 1 1 88 88 THR HB H 1 4.50 . . 1 . . . . . . . . . 4980 1 584 . 1 1 88 88 THR HG21 H 1 1.06 . . 1 . . . . . . . . . 4980 1 585 . 1 1 88 88 THR HG22 H 1 1.06 . . 1 . . . . . . . . . 4980 1 586 . 1 1 88 88 THR HG23 H 1 1.06 . . 1 . . . . . . . . . 4980 1 587 . 1 1 89 89 GLY N N 15 107.1 . . 1 . . . . . . . . . 4980 1 588 . 1 1 89 89 GLY H H 1 8.77 . . 1 . . . . . . . . . 4980 1 589 . 1 1 89 89 GLY HA2 H 1 3.90 . . 1 . . . . . . . . . 4980 1 590 . 1 1 89 89 GLY HA3 H 1 3.90 . . 1 . . . . . . . . . 4980 1 591 . 1 1 90 90 SER N N 15 112.3 . . 1 . . . . . . . . . 4980 1 592 . 1 1 90 90 SER H H 1 7.60 . . 1 . . . . . . . . . 4980 1 593 . 1 1 90 90 SER HA H 1 4.47 . . 1 . . . . . . . . . 4980 1 594 . 1 1 90 90 SER HB2 H 1 3.78 . . 2 . . . . . . . . . 4980 1 595 . 1 1 90 90 SER HB3 H 1 3.73 . . 2 . . . . . . . . . 4980 1 596 . 1 1 91 91 SER N N 15 117.6 . . 1 . . . . . . . . . 4980 1 597 . 1 1 91 91 SER H H 1 6.99 . . 1 . . . . . . . . . 4980 1 598 . 1 1 91 91 SER HA H 1 3.91 . . 1 . . . . . . . . . 4980 1 599 . 1 1 91 91 SER HB2 H 1 4.07 . . 2 . . . . . . . . . 4980 1 600 . 1 1 91 91 SER HB3 H 1 3.82 . . 2 . . . . . . . . . 4980 1 601 . 1 1 92 92 LYS N N 15 129.1 . . 1 . . . . . . . . . 4980 1 602 . 1 1 92 92 LYS H H 1 7.53 . . 1 . . . . . . . . . 4980 1 603 . 1 1 92 92 LYS HA H 1 4.41 . . 1 . . . . . . . . . 4980 1 604 . 1 1 92 92 LYS HB2 H 1 1.69 . . 2 . . . . . . . . . 4980 1 605 . 1 1 92 92 LYS HG2 H 1 1.33 . . 2 . . . . . . . . . 4980 1 606 . 1 1 92 92 LYS HE2 H 1 3.00 . . 2 . . . . . . . . . 4980 1 607 . 1 1 93 93 TYR N N 15 131.2 . . 1 . . . . . . . . . 4980 1 608 . 1 1 93 93 TYR H H 1 9.29 . . 1 . . . . . . . . . 4980 1 609 . 1 1 93 93 TYR HA H 1 3.68 . . 1 . . . . . . . . . 4980 1 610 . 1 1 93 93 TYR HB2 H 1 3.38 . . 2 . . . . . . . . . 4980 1 611 . 1 1 93 93 TYR HB3 H 1 2.75 . . 2 . . . . . . . . . 4980 1 612 . 1 1 93 93 TYR HD1 H 1 6.90 . . 1 . . . . . . . . . 4980 1 613 . 1 1 93 93 TYR HD2 H 1 6.90 . . 1 . . . . . . . . . 4980 1 614 . 1 1 93 93 TYR HE1 H 1 6.96 . . 1 . . . . . . . . . 4980 1 615 . 1 1 93 93 TYR HE2 H 1 6.96 . . 1 . . . . . . . . . 4980 1 616 . 1 1 94 94 PRO HA H 1 3.01 . . 1 . . . . . . . . . 4980 1 617 . 1 1 94 94 PRO HB2 H 1 1.16 . . 2 . . . . . . . . . 4980 1 618 . 1 1 94 94 PRO HG2 H 1 1.38 . . 2 . . . . . . . . . 4980 1 619 . 1 1 94 94 PRO HD2 H 1 3.33 . . 2 . . . . . . . . . 4980 1 620 . 1 1 94 94 PRO HD3 H 1 3.24 . . 2 . . . . . . . . . 4980 1 621 . 1 1 95 95 ASN N N 15 130.3 . . 1 . . . . . . . . . 4980 1 622 . 1 1 95 95 ASN H H 1 8.82 . . 1 . . . . . . . . . 4980 1 623 . 1 1 95 95 ASN HA H 1 4.91 . . 1 . . . . . . . . . 4980 1 624 . 1 1 95 95 ASN HB2 H 1 2.68 . . 2 . . . . . . . . . 4980 1 625 . 1 1 95 95 ASN ND2 N 15 114.0 . . 1 . . . . . . . . . 4980 1 626 . 1 1 95 95 ASN HD21 H 1 7.68 . . 2 . . . . . . . . . 4980 1 627 . 1 1 95 95 ASN HD22 H 1 6.92 . . 2 . . . . . . . . . 4980 1 628 . 1 1 96 96 CYS N N 15 121.7 . . 1 . . . . . . . . . 4980 1 629 . 1 1 96 96 CYS H H 1 7.69 . . 1 . . . . . . . . . 4980 1 630 . 1 1 96 96 CYS HA H 1 4.76 . . 1 . . . . . . . . . 4980 1 631 . 1 1 96 96 CYS HB2 H 1 2.94 . . 2 . . . . . . . . . 4980 1 632 . 1 1 96 96 CYS HB3 H 1 2.80 . . 2 . . . . . . . . . 4980 1 633 . 1 1 97 97 ALA N N 15 128.7 . . 1 . . . . . . . . . 4980 1 634 . 1 1 97 97 ALA H H 1 8.63 . . 1 . . . . . . . . . 4980 1 635 . 1 1 97 97 ALA HA H 1 4.71 . . 1 . . . . . . . . . 4980 1 636 . 1 1 97 97 ALA HB1 H 1 1.14 . . 1 . . . . . . . . . 4980 1 637 . 1 1 97 97 ALA HB2 H 1 1.14 . . 1 . . . . . . . . . 4980 1 638 . 1 1 97 97 ALA HB3 H 1 1.14 . . 1 . . . . . . . . . 4980 1 639 . 1 1 98 98 TYR N N 15 117.7 . . 1 . . . . . . . . . 4980 1 640 . 1 1 98 98 TYR H H 1 9.37 . . 1 . . . . . . . . . 4980 1 641 . 1 1 98 98 TYR HA H 1 4.88 . . 1 . . . . . . . . . 4980 1 642 . 1 1 98 98 TYR HB2 H 1 2.48 . . 2 . . . . . . . . . 4980 1 643 . 1 1 98 98 TYR HB3 H 1 2.36 . . 2 . . . . . . . . . 4980 1 644 . 1 1 98 98 TYR HD1 H 1 6.96 . . 1 . . . . . . . . . 4980 1 645 . 1 1 98 98 TYR HD2 H 1 6.96 . . 1 . . . . . . . . . 4980 1 646 . 1 1 98 98 TYR HE1 H 1 6.43 . . 1 . . . . . . . . . 4980 1 647 . 1 1 98 98 TYR HE2 H 1 6.43 . . 1 . . . . . . . . . 4980 1 648 . 1 1 98 98 TYR HH H 1 9.13 . . 1 . . . . . . . . . 4980 1 649 . 1 1 99 99 LYS N N 15 124.9 . . 1 . . . . . . . . . 4980 1 650 . 1 1 99 99 LYS H H 1 9.43 . . 1 . . . . . . . . . 4980 1 651 . 1 1 99 99 LYS HA H 1 4.72 . . 1 . . . . . . . . . 4980 1 652 . 1 1 99 99 LYS HB2 H 1 1.89 . . 2 . . . . . . . . . 4980 1 653 . 1 1 99 99 LYS HB3 H 1 1.73 . . 2 . . . . . . . . . 4980 1 654 . 1 1 99 99 LYS HG2 H 1 1.44 . . 2 . . . . . . . . . 4980 1 655 . 1 1 99 99 LYS HG3 H 1 1.39 . . 2 . . . . . . . . . 4980 1 656 . 1 1 100 100 THR N N 15 126.0 . . 1 . . . . . . . . . 4980 1 657 . 1 1 100 100 THR H H 1 9.05 . . 1 . . . . . . . . . 4980 1 658 . 1 1 100 100 THR HA H 1 5.21 . . 1 . . . . . . . . . 4980 1 659 . 1 1 100 100 THR HB H 1 4.22 . . 1 . . . . . . . . . 4980 1 660 . 1 1 100 100 THR HG21 H 1 1.31 . . 1 . . . . . . . . . 4980 1 661 . 1 1 100 100 THR HG22 H 1 1.31 . . 1 . . . . . . . . . 4980 1 662 . 1 1 100 100 THR HG23 H 1 1.31 . . 1 . . . . . . . . . 4980 1 663 . 1 1 101 101 THR N N 15 123.8 . . 1 . . . . . . . . . 4980 1 664 . 1 1 101 101 THR H H 1 8.86 . . 1 . . . . . . . . . 4980 1 665 . 1 1 101 101 THR HA H 1 4.61 . . 1 . . . . . . . . . 4980 1 666 . 1 1 101 101 THR HB H 1 4.07 . . 1 . . . . . . . . . 4980 1 667 . 1 1 101 101 THR HG21 H 1 1.21 . . 1 . . . . . . . . . 4980 1 668 . 1 1 101 101 THR HG22 H 1 1.21 . . 1 . . . . . . . . . 4980 1 669 . 1 1 101 101 THR HG23 H 1 1.21 . . 1 . . . . . . . . . 4980 1 670 . 1 1 102 102 GLN N N 15 127.9 . . 1 . . . . . . . . . 4980 1 671 . 1 1 102 102 GLN H H 1 8.82 . . 1 . . . . . . . . . 4980 1 672 . 1 1 102 102 GLN HA H 1 5.16 . . 1 . . . . . . . . . 4980 1 673 . 1 1 102 102 GLN HB2 H 1 2.06 . . 2 . . . . . . . . . 4980 1 674 . 1 1 102 102 GLN HB3 H 1 1.93 . . 2 . . . . . . . . . 4980 1 675 . 1 1 102 102 GLN HG2 H 1 2.32 . . 2 . . . . . . . . . 4980 1 676 . 1 1 103 103 VAL N N 15 120.8 . . 1 . . . . . . . . . 4980 1 677 . 1 1 103 103 VAL H H 1 8.64 . . 1 . . . . . . . . . 4980 1 678 . 1 1 103 103 VAL HA H 1 4.59 . . 1 . . . . . . . . . 4980 1 679 . 1 1 103 103 VAL HB H 1 2.05 . . 1 . . . . . . . . . 4980 1 680 . 1 1 103 103 VAL HG11 H 1 0.89 . . 2 . . . . . . . . . 4980 1 681 . 1 1 103 103 VAL HG12 H 1 0.89 . . 2 . . . . . . . . . 4980 1 682 . 1 1 103 103 VAL HG13 H 1 0.89 . . 2 . . . . . . . . . 4980 1 683 . 1 1 103 103 VAL HG21 H 1 0.78 . . 2 . . . . . . . . . 4980 1 684 . 1 1 103 103 VAL HG22 H 1 0.78 . . 2 . . . . . . . . . 4980 1 685 . 1 1 103 103 VAL HG23 H 1 0.78 . . 2 . . . . . . . . . 4980 1 686 . 1 1 104 104 GLU N N 15 121.4 . . 1 . . . . . . . . . 4980 1 687 . 1 1 104 104 GLU H H 1 8.07 . . 1 . . . . . . . . . 4980 1 688 . 1 1 104 104 GLU HA H 1 5.39 . . 1 . . . . . . . . . 4980 1 689 . 1 1 104 104 GLU HB2 H 1 1.81 . . 2 . . . . . . . . . 4980 1 690 . 1 1 104 104 GLU HB3 H 1 1.64 . . 2 . . . . . . . . . 4980 1 691 . 1 1 104 104 GLU HG2 H 1 2.13 . . 2 . . . . . . . . . 4980 1 692 . 1 1 104 104 GLU HG3 H 1 2.00 . . 2 . . . . . . . . . 4980 1 693 . 1 1 105 105 LYS N N 15 121.6 . . 1 . . . . . . . . . 4980 1 694 . 1 1 105 105 LYS H H 1 8.34 . . 1 . . . . . . . . . 4980 1 695 . 1 1 105 105 LYS HA H 1 4.76 . . 1 . . . . . . . . . 4980 1 696 . 1 1 105 105 LYS HB2 H 1 2.25 . . 2 . . . . . . . . . 4980 1 697 . 1 1 105 105 LYS HB3 H 1 1.40 . . 2 . . . . . . . . . 4980 1 698 . 1 1 105 105 LYS HG2 H 1 1.56 . . 2 . . . . . . . . . 4980 1 699 . 1 1 106 106 HIS N N 15 118.7 . . 1 . . . . . . . . . 4980 1 700 . 1 1 106 106 HIS H H 1 9.20 . . 1 . . . . . . . . . 4980 1 701 . 1 1 106 106 HIS HA H 1 4.38 . . 1 . . . . . . . . . 4980 1 702 . 1 1 106 106 HIS HB2 H 1 3.17 . . 2 . . . . . . . . . 4980 1 703 . 1 1 106 106 HIS HB3 H 1 3.11 . . 2 . . . . . . . . . 4980 1 704 . 1 1 106 106 HIS HD2 H 1 7.34 . . 1 . . . . . . . . . 4980 1 705 . 1 1 106 106 HIS HE1 H 1 8.45 . . 1 . . . . . . . . . 4980 1 706 . 1 1 107 107 ILE N N 15 113.5 . . 1 . . . . . . . . . 4980 1 707 . 1 1 107 107 ILE H H 1 8.45 . . 1 . . . . . . . . . 4980 1 708 . 1 1 107 107 ILE HA H 1 4.99 . . 1 . . . . . . . . . 4980 1 709 . 1 1 107 107 ILE HB H 1 1.77 . . 1 . . . . . . . . . 4980 1 710 . 1 1 107 107 ILE HG21 H 1 1.00 . . 1 . . . . . . . . . 4980 1 711 . 1 1 107 107 ILE HG22 H 1 1.00 . . 1 . . . . . . . . . 4980 1 712 . 1 1 107 107 ILE HG23 H 1 1.00 . . 1 . . . . . . . . . 4980 1 713 . 1 1 107 107 ILE HG12 H 1 1.52 . . 2 . . . . . . . . . 4980 1 714 . 1 1 107 107 ILE HG13 H 1 1.43 . . 2 . . . . . . . . . 4980 1 715 . 1 1 107 107 ILE HD11 H 1 0.98 . . 1 . . . . . . . . . 4980 1 716 . 1 1 107 107 ILE HD12 H 1 0.98 . . 1 . . . . . . . . . 4980 1 717 . 1 1 107 107 ILE HD13 H 1 0.98 . . 1 . . . . . . . . . 4980 1 718 . 1 1 108 108 ILE N N 15 121.7 . . 1 . . . . . . . . . 4980 1 719 . 1 1 108 108 ILE H H 1 8.31 . . 1 . . . . . . . . . 4980 1 720 . 1 1 108 108 ILE HA H 1 5.26 . . 1 . . . . . . . . . 4980 1 721 . 1 1 108 108 ILE HB H 1 1.43 . . 1 . . . . . . . . . 4980 1 722 . 1 1 108 108 ILE HG21 H 1 0.63 . . 1 . . . . . . . . . 4980 1 723 . 1 1 108 108 ILE HG22 H 1 0.63 . . 1 . . . . . . . . . 4980 1 724 . 1 1 108 108 ILE HG23 H 1 0.63 . . 1 . . . . . . . . . 4980 1 725 . 1 1 108 108 ILE HG12 H 1 1.31 . . 2 . . . . . . . . . 4980 1 726 . 1 1 108 108 ILE HG13 H 1 0.96 . . 2 . . . . . . . . . 4980 1 727 . 1 1 108 108 ILE HD11 H 1 0.72 . . 1 . . . . . . . . . 4980 1 728 . 1 1 108 108 ILE HD12 H 1 0.72 . . 1 . . . . . . . . . 4980 1 729 . 1 1 108 108 ILE HD13 H 1 0.72 . . 1 . . . . . . . . . 4980 1 730 . 1 1 109 109 VAL N N 15 117.5 . . 1 . . . . . . . . . 4980 1 731 . 1 1 109 109 VAL H H 1 8.91 . . 1 . . . . . . . . . 4980 1 732 . 1 1 109 109 VAL HA H 1 4.88 . . 1 . . . . . . . . . 4980 1 733 . 1 1 109 109 VAL HB H 1 2.13 . . 1 . . . . . . . . . 4980 1 734 . 1 1 109 109 VAL HG11 H 1 0.77 . . 2 . . . . . . . . . 4980 1 735 . 1 1 109 109 VAL HG12 H 1 0.77 . . 2 . . . . . . . . . 4980 1 736 . 1 1 109 109 VAL HG13 H 1 0.77 . . 2 . . . . . . . . . 4980 1 737 . 1 1 109 109 VAL HG21 H 1 0.61 . . 2 . . . . . . . . . 4980 1 738 . 1 1 109 109 VAL HG22 H 1 0.61 . . 2 . . . . . . . . . 4980 1 739 . 1 1 109 109 VAL HG23 H 1 0.61 . . 2 . . . . . . . . . 4980 1 740 . 1 1 110 110 ALA N N 15 122.0 . . 1 . . . . . . . . . 4980 1 741 . 1 1 110 110 ALA H H 1 8.71 . . 1 . . . . . . . . . 4980 1 742 . 1 1 110 110 ALA HA H 1 5.26 . . 1 . . . . . . . . . 4980 1 743 . 1 1 110 110 ALA HB1 H 1 1.43 . . 1 . . . . . . . . . 4980 1 744 . 1 1 110 110 ALA HB2 H 1 1.43 . . 1 . . . . . . . . . 4980 1 745 . 1 1 110 110 ALA HB3 H 1 1.43 . . 1 . . . . . . . . . 4980 1 746 . 1 1 111 111 CYS N N 15 119.7 . . 1 . . . . . . . . . 4980 1 747 . 1 1 111 111 CYS H H 1 8.80 . . 1 . . . . . . . . . 4980 1 748 . 1 1 111 111 CYS HA H 1 5.65 . . 1 . . . . . . . . . 4980 1 749 . 1 1 111 111 CYS HB2 H 1 3.29 . . 2 . . . . . . . . . 4980 1 750 . 1 1 111 111 CYS HB3 H 1 2.72 . . 2 . . . . . . . . . 4980 1 751 . 1 1 112 112 GLY N N 15 110.5 . . 1 . . . . . . . . . 4980 1 752 . 1 1 112 112 GLY H H 1 9.11 . . 1 . . . . . . . . . 4980 1 753 . 1 1 112 112 GLY HA2 H 1 4.47 . . 2 . . . . . . . . . 4980 1 754 . 1 1 112 112 GLY HA3 H 1 3.89 . . 2 . . . . . . . . . 4980 1 755 . 1 1 113 113 GLY N N 15 106.9 . . 1 . . . . . . . . . 4980 1 756 . 1 1 113 113 GLY H H 1 8.21 . . 1 . . . . . . . . . 4980 1 757 . 1 1 113 113 GLY HA2 H 1 4.42 . . 2 . . . . . . . . . 4980 1 758 . 1 1 113 113 GLY HA3 H 1 3.65 . . 2 . . . . . . . . . 4980 1 759 . 1 1 114 114 LYS N N 15 117.9 . . 1 . . . . . . . . . 4980 1 760 . 1 1 114 114 LYS H H 1 7.77 . . 1 . . . . . . . . . 4980 1 761 . 1 1 114 114 LYS HA H 1 4.37 . . 1 . . . . . . . . . 4980 1 762 . 1 1 114 114 LYS HB2 H 1 1.63 . . 2 . . . . . . . . . 4980 1 763 . 1 1 114 114 LYS HE2 H 1 2.93 . . 2 . . . . . . . . . 4980 1 764 . 1 1 115 115 PRO HA H 1 4.59 . . 1 . . . . . . . . . 4980 1 765 . 1 1 115 115 PRO HB2 H 1 2.30 . . 2 . . . . . . . . . 4980 1 766 . 1 1 115 115 PRO HB3 H 1 1.85 . . 2 . . . . . . . . . 4980 1 767 . 1 1 115 115 PRO HG2 H 1 1.83 . . 2 . . . . . . . . . 4980 1 768 . 1 1 115 115 PRO HG3 H 1 1.72 . . 2 . . . . . . . . . 4980 1 769 . 1 1 115 115 PRO HD2 H 1 3.56 . . 2 . . . . . . . . . 4980 1 770 . 1 1 115 115 PRO HD3 H 1 3.41 . . 2 . . . . . . . . . 4980 1 771 . 1 1 116 116 SER N N 15 115.5 . . 1 . . . . . . . . . 4980 1 772 . 1 1 116 116 SER H H 1 8.20 . . 1 . . . . . . . . . 4980 1 773 . 1 1 116 116 SER HA H 1 3.92 . . 1 . . . . . . . . . 4980 1 774 . 1 1 116 116 SER HB2 H 1 3.57 . . 2 . . . . . . . . . 4980 1 775 . 1 1 116 116 SER HB3 H 1 3.54 . . 2 . . . . . . . . . 4980 1 776 . 1 1 117 117 VAL N N 15 119.9 . . 1 . . . . . . . . . 4980 1 777 . 1 1 117 117 VAL H H 1 8.51 . . 1 . . . . . . . . . 4980 1 778 . 1 1 117 117 VAL HA H 1 4.84 . . 1 . . . . . . . . . 4980 1 779 . 1 1 117 117 VAL HB H 1 2.06 . . 1 . . . . . . . . . 4980 1 780 . 1 1 117 117 VAL HG11 H 1 0.81 . . 1 . . . . . . . . . 4980 1 781 . 1 1 117 117 VAL HG12 H 1 0.81 . . 1 . . . . . . . . . 4980 1 782 . 1 1 117 117 VAL HG13 H 1 0.81 . . 1 . . . . . . . . . 4980 1 783 . 1 1 117 117 VAL HG21 H 1 0.81 . . 1 . . . . . . . . . 4980 1 784 . 1 1 117 117 VAL HG22 H 1 0.81 . . 1 . . . . . . . . . 4980 1 785 . 1 1 117 117 VAL HG23 H 1 0.81 . . 1 . . . . . . . . . 4980 1 786 . 1 1 118 118 PRO HA H 1 4.49 . . 1 . . . . . . . . . 4980 1 787 . 1 1 118 118 PRO HB2 H 1 0.94 . . 2 . . . . . . . . . 4980 1 788 . 1 1 118 118 PRO HB3 H 1 0.15 . . 2 . . . . . . . . . 4980 1 789 . 1 1 118 118 PRO HG2 H 1 1.51 . . 2 . . . . . . . . . 4980 1 790 . 1 1 118 118 PRO HD2 H 1 3.58 . . 2 . . . . . . . . . 4980 1 791 . 1 1 118 118 PRO HD3 H 1 3.32 . . 2 . . . . . . . . . 4980 1 792 . 1 1 119 119 VAL N N 15 111.3 . . 1 . . . . . . . . . 4980 1 793 . 1 1 119 119 VAL H H 1 8.93 . . 1 . . . . . . . . . 4980 1 794 . 1 1 119 119 VAL HA H 1 4.49 . . 1 . . . . . . . . . 4980 1 795 . 1 1 119 119 VAL HB H 1 2.27 . . 1 . . . . . . . . . 4980 1 796 . 1 1 119 119 VAL HG11 H 1 0.78 . . 2 . . . . . . . . . 4980 1 797 . 1 1 119 119 VAL HG12 H 1 0.78 . . 2 . . . . . . . . . 4980 1 798 . 1 1 119 119 VAL HG13 H 1 0.78 . . 2 . . . . . . . . . 4980 1 799 . 1 1 119 119 VAL HG21 H 1 0.56 . . 2 . . . . . . . . . 4980 1 800 . 1 1 119 119 VAL HG22 H 1 0.56 . . 2 . . . . . . . . . 4980 1 801 . 1 1 119 119 VAL HG23 H 1 0.56 . . 2 . . . . . . . . . 4980 1 802 . 1 1 120 120 HIS N N 15 120.6 . . 1 . . . . . . . . . 4980 1 803 . 1 1 120 120 HIS H H 1 7.62 . . 1 . . . . . . . . . 4980 1 804 . 1 1 120 120 HIS HA H 1 5.25 . . 1 . . . . . . . . . 4980 1 805 . 1 1 120 120 HIS HB2 H 1 3.49 . . 2 . . . . . . . . . 4980 1 806 . 1 1 120 120 HIS HB3 H 1 2.92 . . 2 . . . . . . . . . 4980 1 807 . 1 1 121 121 PHE HA H 1 4.26 . . 1 . . . . . . . . . 4980 1 808 . 1 1 121 121 PHE HB2 H 1 2.45 . . 2 . . . . . . . . . 4980 1 809 . 1 1 121 121 PHE HD1 H 1 6.61 . . 1 . . . . . . . . . 4980 1 810 . 1 1 121 121 PHE HD2 H 1 6.61 . . 1 . . . . . . . . . 4980 1 811 . 1 1 121 121 PHE HE1 H 1 6.96 . . 1 . . . . . . . . . 4980 1 812 . 1 1 121 121 PHE HE2 H 1 6.96 . . 1 . . . . . . . . . 4980 1 813 . 1 1 121 121 PHE HZ H 1 6.58 . . 1 . . . . . . . . . 4980 1 814 . 1 1 122 122 ASP N N 15 130.7 . . 1 . . . . . . . . . 4980 1 815 . 1 1 122 122 ASP H H 1 8.64 . . 1 . . . . . . . . . 4980 1 816 . 1 1 122 122 ASP HA H 1 4.64 . . 1 . . . . . . . . . 4980 1 817 . 1 1 122 122 ASP HB2 H 1 2.25 . . 2 . . . . . . . . . 4980 1 818 . 1 1 122 122 ASP HB3 H 1 2.08 . . 2 . . . . . . . . . 4980 1 819 . 1 1 123 123 ALA N N 15 116.3 . . 1 . . . . . . . . . 4980 1 820 . 1 1 123 123 ALA H H 1 7.42 . . 1 . . . . . . . . . 4980 1 821 . 1 1 123 123 ALA HA H 1 4.45 . . 1 . . . . . . . . . 4980 1 822 . 1 1 123 123 ALA HB1 H 1 1.31 . . 1 . . . . . . . . . 4980 1 823 . 1 1 123 123 ALA HB2 H 1 1.31 . . 1 . . . . . . . . . 4980 1 824 . 1 1 123 123 ALA HB3 H 1 1.31 . . 1 . . . . . . . . . 4980 1 825 . 1 1 124 124 SER N N 15 111.9 . . 1 . . . . . . . . . 4980 1 826 . 1 1 124 124 SER H H 1 8.09 . . 1 . . . . . . . . . 4980 1 827 . 1 1 124 124 SER HA H 1 5.30 . . 1 . . . . . . . . . 4980 1 828 . 1 1 124 124 SER HB2 H 1 3.82 . . 2 . . . . . . . . . 4980 1 829 . 1 1 124 124 SER HB3 H 1 3.76 . . 2 . . . . . . . . . 4980 1 830 . 1 1 125 125 VAL N N 15 123.8 . . 1 . . . . . . . . . 4980 1 831 . 1 1 125 125 VAL H H 1 8.68 . . 1 . . . . . . . . . 4980 1 832 . 1 1 125 125 VAL HA H 1 4.29 . . 1 . . . . . . . . . 4980 1 833 . 1 1 125 125 VAL HB H 1 1.98 . . 1 . . . . . . . . . 4980 1 834 . 1 1 125 125 VAL HG11 H 1 0.77 . . 2 . . . . . . . . . 4980 1 835 . 1 1 125 125 VAL HG12 H 1 0.77 . . 2 . . . . . . . . . 4980 1 836 . 1 1 125 125 VAL HG13 H 1 0.77 . . 2 . . . . . . . . . 4980 1 837 . 1 1 125 125 VAL HG21 H 1 0.73 . . 2 . . . . . . . . . 4980 1 838 . 1 1 125 125 VAL HG22 H 1 0.73 . . 2 . . . . . . . . . 4980 1 839 . 1 1 125 125 VAL HG23 H 1 0.73 . . 2 . . . . . . . . . 4980 1 stop_ save_