data_4445 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4445 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments and coupling constants for the HRDC domain from S. cerevisiae Sgs1 RecQ helicase ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 1999-10-22 _Entry.Accession_date 1999-10-22 _Entry.Last_release_date 2000-07-18 _Entry.Original_release_date 2000-07-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details ; 1. We also submit cross correlated relaxation rates in Hz and H/D-isotope shift effects on the C-alpha chemical shifts (values in ppb). psi refinement: The structures have been directly refined against cross-correlated relaxation rates (C-alpha-H-alpha dipole, CO CSA) and the three-bond H/D isotope effect on the C-alpha chemical shift, see reference 3. 2. Due to the use of floating chirality assignment some atom names for diastereotopic methylene protons or methyl groups might be reversed compared to the restraint files! ; _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Zhihong Liu . . . 4445 2 Maria Macias . J. . 4445 3 Matthew Bottomley . J. . 4445 4 Gunter Stier . . . 4445 5 Jens Linge . P. . 4445 6 Michael Nilges . . . 4445 7 Peer Bork . . . 4445 8 Michael Sattler . . . 4445 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4445 coupling_constants 1 4445 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 1087 4445 '13C chemical shifts' 289 4445 '15N chemical shifts' 158 4445 'coupling constants' 53 4445 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2000-07-18 1999-10-22 original author . 4445 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4445 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20113483 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; The 3D structure of the HRDC domain and implications for the Werner and Bloom syndrome proteins. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full Structure _Citation.Journal_volume 7 _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 1557 _Citation.Page_last 1566 _Citation.Year 1999 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Zhihong Liu . . . 4445 1 2 Maria Macias . J. . 4445 1 3 Matthew Bottomley . J. . 4445 1 4 Gunter Stier . . . 4445 1 5 Jens Linge . P. . 4445 1 6 Michael Nilges . . . 4445 1 7 Peer Bork . . . 4445 1 8 Michael Sattler . . . 4445 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Bloom syndrome' 4445 1 'Werner syndrome' 4445 1 'HRDC domain' 4445 1 'RecQ helicases' 4445 1 stop_ save_ save_ref1 _Citation.Sf_category citations _Citation.Sf_framecode ref1 _Citation.Entry_ID 4445 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/S0079-6565(97)00025-3 _Citation.PubMed_ID . _Citation.Full_citation "Nilges, M. and O' Donoghue, S. (1998) Prog. NMR Spectroscopy 32, 107-139." _Citation.Title 'Ambiguous NOEs and automated NOE assignment' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Prog. NMR Spectroscopy' _Citation.Journal_name_full 'Progress in Nuclear Magnetic Resonance Spectroscopy' _Citation.Journal_volume 32 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 107 _Citation.Page_last 139 _Citation.Year 1998 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Michael Nilges . . . 4445 2 2 Sean O'Donoghue . I. . 4445 2 stop_ save_ save_ref2 _Citation.Sf_category citations _Citation.Sf_framecode ref2 _Citation.Entry_ID 4445 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9757107 _Citation.Full_citation ; A. T. Brunger, P. D. Adams, G. M. Clore, W. L. Delano, P. Gros, R. W. Grosse-Kunstleve, J.-S. Jiang, J. Kuszewski, M. Nilges, N. S. Pannu, R. J. Read, L. M. Rice, T. Simonson, G. L. Warren ; _Citation.Title 'Crystallography & NMR system: A new software suite for macromolecular structure determination.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Acta Crystallogr. D Biol. Crystallogr.' _Citation.Journal_name_full 'Acta crystallographica. Section D, Biological crystallography' _Citation.Journal_volume 54 _Citation.Journal_issue 'Pt 5' _Citation.Journal_ASTM . _Citation.Journal_ISSN 0907-4449 _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 905 _Citation.Page_last 921 _Citation.Year 1998 _Citation.Details ; A new software suite, called Crystallography & NMR System (CNS), has been developed for macromolecular structure determination by X-ray crystallography or solution nuclear magnetic resonance (NMR) spectroscopy. In contrast to existing structure-determination programs, the architecture of CNS is highly flexible, allowing for extension to other structure-determination methods, such as electron microscopy and solid-state NMR spectroscopy. CNS has a hierarchical structure: a high-level hypertext markup language (HTML) user interface, task-oriented user input files, module files, a symbolic structure-determination language (CNS language), and low-level source code. Each layer is accessible to the user. The novice user may just use the HTML interface, while the more advanced user may use any of the other layers. The source code will be distributed, thus source-code modification is possible. The CNS language is sufficiently powerful and flexible that many new algorithms can be easily implemented in the CNS language without changes to the source code. The CNS language allows the user to perform operations on data structures, such as structure factors, electron-density maps, and atomic properties. The power of the CNS language has been demonstrated by the implementation of a comprehensive set of crystallographic procedures for phasing, density modification and refinement. User-friendly task-oriented input files are available for nearly all aspects of macromolecular structure determination by X-ray crystallography and solution NMR. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'A. T.' Brunger A. T. . 4445 3 2 'P. D.' Adams P. D. . 4445 3 3 'G. M.' Clore G. M. . 4445 3 4 'W. L.' DeLano W. L. . 4445 3 5 P. Gros P. . . 4445 3 6 'R. W.' Grosse-Kunstleve R. W. . 4445 3 7 'J. S.' Jiang J. S. . 4445 3 8 J. Kuszewski J. . . 4445 3 9 M. Nilges M. . . 4445 3 10 'N. S.' Pannu N. S. . 4445 3 11 'R. J.' Read R. J. . 4445 3 12 'L. M.' Rice L. M. . 4445 3 13 T. Simonson T. . . 4445 3 14 'G. L.' Warren G. L. . 4445 3 stop_ save_ save_ref3 _Citation.Sf_category citations _Citation.Sf_framecode ref3 _Citation.Entry_ID 4445 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10718612 _Citation.Full_citation ; Refinement of the protein backbone angle y in NMR structure calculations. R Sprangers, MJ Bottomley, JP Linge, J Schultz, M Nilges and M Sattler. Journal of Biomolecular NMR (2000) 16, 47-58. ; _Citation.Title 'Refinement of the protein backbone angle psi in NMR structure calculations' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue 1 _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 47 _Citation.Page_last 58 _Citation.Year 2000 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 R. Sprangers . . . 4445 4 2 M.J. Bottomley . . . 4445 4 3 J.P. Linge . . . 4445 4 4 J. Schultz . . . 4445 4 5 M. Nilges . . . 4445 4 6 M. Sattler . . . 4445 4 stop_ save_ save_ref4 _Citation.Sf_category citations _Citation.Sf_framecode ref4 _Citation.Entry_ID 4445 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1023/A:1008365802830 _Citation.PubMed_ID 10905826 _Citation.Full_citation 'Linge, J.P. and Nilges, M. (1999) Journal of Biomolecular NMR, 13, 51-59.' _Citation.Title 'Influence of non-bonded parameters on the quality of NMR structures: a new force field for NMR structure calculation' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 51 _Citation.Page_last 59 _Citation.Year 1999 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J.P. Linge . . . 4445 5 2 M. Nilges . . . 4445 5 stop_ save_ save_ref5 _Citation.Sf_category citations _Citation.Sf_framecode ref5 _Citation.Entry_ID 4445 _Citation.ID 6 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/S0076-6879(01)39310-2 _Citation.PubMed_ID 11462826 _Citation.Full_citation ; Assigning Ambiguous NOEs with ARIA. JP Linge, S O'Donoghue and M Nilges. Methods in Enzymology (2001) ; _Citation.Title 'Automated assignment of ambiguous nuclear overhauser effects with ARIA' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Methods Enzymol.' _Citation.Journal_name_full . _Citation.Journal_volume 339 _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 71 _Citation.Page_last 90 _Citation.Year 2001 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Linge J. P. . 4445 6 2 S. O'Donoghue S. I. . 4445 6 3 Michael Nilges . . . 4445 6 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_HRDC _Assembly.Sf_category assembly _Assembly.Sf_framecode system_HRDC _Assembly.Entry_ID 4445 _Assembly.ID 1 _Assembly.Name 'HRDC domain' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4445 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 HRDC 1 $HRDC . . . native . . . . . 4445 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1D8B . 'A Chain A, Nmr Structure Of The Hrdc Domain From Saccharomyces Cerevisiae Recq Helicase' . . . . 4445 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'HRDC domain' system 4445 1 HRDC abbreviation 4445 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'auxiliary domain in RecQ helicases' 4445 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HRDC _Entity.Sf_category entity _Entity.Sf_framecode HRDC _Entity.Entry_ID 4445 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'HRDC domain of Sgs1 RecQ helicase' _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 ; MKHHHHHHPMELNNLRMTYE RLRELSLNLGNRMVPPVGNF MPDSILKKMAAILPMNDSAF ATLGTVEDKYRRRFKYFKAT IADLSKKRSSE ; _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 91 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10681 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 1D8B . "Nmr Structure Of The Hrdc Domain From Saccharomyces Cerevisiae Recq Helicase" . . . . . 87.91 81 100.00 100.00 8.26e-50 . . . . 4445 1 2 no DBJ GAA25638 . "K7_Sgs1p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 90.11 1447 98.78 98.78 1.19e-45 . . . . 4445 1 3 no EMBL CAA87811 . "Tps1p [Saccharomyces cerevisiae]" . . . . . 90.11 1447 98.78 98.78 1.07e-45 . . . . 4445 1 4 no EMBL CAY82020 . "Sgs1p [Saccharomyces cerevisiae EC1118]" . . . . . 90.11 1447 98.78 98.78 1.10e-45 . . . . 4445 1 5 no GB AAA35167 . "bps. 390..881 = homology to E.coli recQ; bps. 414..430 = ATP binding site [Saccharomyces cerevisiae]" . . . . . 90.11 1447 98.78 98.78 1.07e-45 . . . . 4445 1 6 no GB AAB60289 . "Sgs1p [Saccharomyces cerevisiae]" . . . . . 90.11 1447 98.78 98.78 1.07e-45 . . . . 4445 1 7 no GB AHY76643 . "Sgs1p [Saccharomyces cerevisiae YJM993]" . . . . . 90.11 1447 98.78 98.78 1.10e-45 . . . . 4445 1 8 no GB AJP40883 . "Sgs1p [Saccharomyces cerevisiae YJM1078]" . . . . . 90.11 1447 98.78 98.78 1.07e-45 . . . . 4445 1 9 no GB AJS62054 . "Sgs1p [Saccharomyces cerevisiae YJM189]" . . . . . 90.11 1447 98.78 98.78 1.10e-45 . . . . 4445 1 10 no REF NP_013915 . "ATP-dependent DNA helicase SGS1 [Saccharomyces cerevisiae S288c]" . . . . . 90.11 1447 98.78 98.78 1.07e-45 . . . . 4445 1 11 no SP P35187 . "RecName: Full=ATP-dependent helicase SGS1; AltName: Full=Helicase TPS1" . . . . . 90.11 1447 98.78 98.78 1.07e-45 . . . . 4445 1 12 no TPG DAA10088 . "TPA: ATP-dependent DNA helicase SGS1 [Saccharomyces cerevisiae S288c]" . . . . . 90.11 1447 98.78 98.78 1.07e-45 . . . . 4445 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'HRDC domain of Sgs1 RecQ helicase' common 4445 1 HRDC abbreviation 4445 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 . MET . 4445 1 2 . LYS . 4445 1 3 . HIS . 4445 1 4 . HIS . 4445 1 5 . HIS . 4445 1 6 . HIS . 4445 1 7 . HIS . 4445 1 8 . HIS . 4445 1 9 . PRO . 4445 1 10 . MET . 4445 1 11 . GLU . 4445 1 12 . LEU . 4445 1 13 . ASN . 4445 1 14 . ASN . 4445 1 15 . LEU . 4445 1 16 . ARG . 4445 1 17 . MET . 4445 1 18 . THR . 4445 1 19 . TYR . 4445 1 20 . GLU . 4445 1 21 . ARG . 4445 1 22 . LEU . 4445 1 23 . ARG . 4445 1 24 . GLU . 4445 1 25 . LEU . 4445 1 26 . SER . 4445 1 27 . LEU . 4445 1 28 . ASN . 4445 1 29 . LEU . 4445 1 30 . GLY . 4445 1 31 . ASN . 4445 1 32 . ARG . 4445 1 33 . MET . 4445 1 34 . VAL . 4445 1 35 . PRO . 4445 1 36 . PRO . 4445 1 37 . VAL . 4445 1 38 . GLY . 4445 1 39 . ASN . 4445 1 40 . PHE . 4445 1 41 . MET . 4445 1 42 . PRO . 4445 1 43 . ASP . 4445 1 44 . SER . 4445 1 45 . ILE . 4445 1 46 . LEU . 4445 1 47 . LYS . 4445 1 48 . LYS . 4445 1 49 . MET . 4445 1 50 . ALA . 4445 1 51 . ALA . 4445 1 52 . ILE . 4445 1 53 . LEU . 4445 1 54 . PRO . 4445 1 55 . MET . 4445 1 56 . ASN . 4445 1 57 . ASP . 4445 1 58 . SER . 4445 1 59 . ALA . 4445 1 60 . PHE . 4445 1 61 . ALA . 4445 1 62 . THR . 4445 1 63 . LEU . 4445 1 64 . GLY . 4445 1 65 . THR . 4445 1 66 . VAL . 4445 1 67 . GLU . 4445 1 68 . ASP . 4445 1 69 . LYS . 4445 1 70 . TYR . 4445 1 71 . ARG . 4445 1 72 . ARG . 4445 1 73 . ARG . 4445 1 74 . PHE . 4445 1 75 . LYS . 4445 1 76 . TYR . 4445 1 77 . PHE . 4445 1 78 . LYS . 4445 1 79 . ALA . 4445 1 80 . THR . 4445 1 81 . ILE . 4445 1 82 . ALA . 4445 1 83 . ASP . 4445 1 84 . LEU . 4445 1 85 . SER . 4445 1 86 . LYS . 4445 1 87 . LYS . 4445 1 88 . ARG . 4445 1 89 . SER . 4445 1 90 . SER . 4445 1 91 . GLU . 4445 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 4445 1 . LYS 2 2 4445 1 . HIS 3 3 4445 1 . HIS 4 4 4445 1 . HIS 5 5 4445 1 . HIS 6 6 4445 1 . HIS 7 7 4445 1 . HIS 8 8 4445 1 . PRO 9 9 4445 1 . MET 10 10 4445 1 . GLU 11 11 4445 1 . LEU 12 12 4445 1 . ASN 13 13 4445 1 . ASN 14 14 4445 1 . LEU 15 15 4445 1 . ARG 16 16 4445 1 . MET 17 17 4445 1 . THR 18 18 4445 1 . TYR 19 19 4445 1 . GLU 20 20 4445 1 . ARG 21 21 4445 1 . LEU 22 22 4445 1 . ARG 23 23 4445 1 . GLU 24 24 4445 1 . LEU 25 25 4445 1 . SER 26 26 4445 1 . LEU 27 27 4445 1 . ASN 28 28 4445 1 . LEU 29 29 4445 1 . GLY 30 30 4445 1 . ASN 31 31 4445 1 . ARG 32 32 4445 1 . MET 33 33 4445 1 . VAL 34 34 4445 1 . PRO 35 35 4445 1 . PRO 36 36 4445 1 . VAL 37 37 4445 1 . GLY 38 38 4445 1 . ASN 39 39 4445 1 . PHE 40 40 4445 1 . MET 41 41 4445 1 . PRO 42 42 4445 1 . ASP 43 43 4445 1 . SER 44 44 4445 1 . ILE 45 45 4445 1 . LEU 46 46 4445 1 . LYS 47 47 4445 1 . LYS 48 48 4445 1 . MET 49 49 4445 1 . ALA 50 50 4445 1 . ALA 51 51 4445 1 . ILE 52 52 4445 1 . LEU 53 53 4445 1 . PRO 54 54 4445 1 . MET 55 55 4445 1 . ASN 56 56 4445 1 . ASP 57 57 4445 1 . SER 58 58 4445 1 . ALA 59 59 4445 1 . PHE 60 60 4445 1 . ALA 61 61 4445 1 . THR 62 62 4445 1 . LEU 63 63 4445 1 . GLY 64 64 4445 1 . THR 65 65 4445 1 . VAL 66 66 4445 1 . GLU 67 67 4445 1 . ASP 68 68 4445 1 . LYS 69 69 4445 1 . TYR 70 70 4445 1 . ARG 71 71 4445 1 . ARG 72 72 4445 1 . ARG 73 73 4445 1 . PHE 74 74 4445 1 . LYS 75 75 4445 1 . TYR 76 76 4445 1 . PHE 77 77 4445 1 . LYS 78 78 4445 1 . ALA 79 79 4445 1 . THR 80 80 4445 1 . ILE 81 81 4445 1 . ALA 82 82 4445 1 . ASP 83 83 4445 1 . LEU 84 84 4445 1 . SER 85 85 4445 1 . LYS 86 86 4445 1 . LYS 87 87 4445 1 . ARG 88 88 4445 1 . SER 89 89 4445 1 . SER 90 90 4445 1 . GLU 91 91 4445 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4445 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $HRDC . 4932 organism . 'Saccharomyces cerevisiae' 'Baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . nucleus . . . . . . . . 4445 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 4445 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $HRDC . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET9D . . . . . . 4445 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4445 _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 'HRDC domain of Sgs1 RecQ helicase' [U-15N] . . 1 $HRDC . . . 1.5 1.8 mM . . . . 4445 1 2 'sodium phosphate' . . . . . . . 20 . . mM . . . . 4445 1 3 H2O . . . . . . . 90 . . % . . . . 4445 1 4 D2O . . . . . . . 10 . . % . . . . 4445 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4445 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'HRDC domain of Sgs1 RecQ helicase' '[U-13C; U-15N]' . . 1 $HRDC . . . 1.5 1.8 mM . . . . 4445 2 2 'sodium phosphate' . . . . . . . 20 . . mM . . . . 4445 2 3 D2O . . . . . . . 100 . . % . . . . 4445 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 4445 _Sample.ID 3 _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 'HRDC domain of Sgs1 RecQ helicase' '[U-13C; U-15N]' . . 1 $HRDC . . 1.3 . . mM . . . . 4445 3 2 'sodium phosphate' . . . . . . . 20 . . mM . . . . 4445 3 3 'sodium chloride' . . . . . . . 50 . . mM . . . . 4445 3 4 'sodium azide' . . . . . . . 0.02 . . % . . . . 4445 3 5 D2O . . . . . . . 50 . . % . . . . 4445 3 6 H2O . . . . . . . 50 . . % . . . . 4445 3 stop_ save_ ####################### # Sample conditions # ####################### save_conditions-1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions-1 _Sample_condition_list.Entry_ID 4445 _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 6.5 0.2 n/a 4445 1 temperature 295 0.3 K 4445 1 'ionic strength' 20 . mM 4445 1 pressure 1 . atm 4445 1 'solvent exchange time' 2592000 . s 4445 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPIPE _Software.Sf_category software _Software.Sf_framecode NMRPIPE _Software.Entry_ID 4445 _Software.ID 1 _Software.Name NMRPIPE _Software.Version 1.7 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectra processing' 4445 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 4445 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3.13 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectra assignment' 4445 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 4445 _Software.ID 3 _Software.Name ARIA _Software.Version 0.9 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automated NOE assignment' 4445 3 'structure calculation' 4445 3 'structure analysis' 4445 3 ; Starting with an almost complete list of chemical shifts, some few assigned NOEs and otherwise uninterpreted NOE peak lists, the program ARIA (Ambiguous Restraints in Iterative Assignment) calibrates NOEs, merges the obtained ambiguous distance restraints from different NOE spectra and assigns the NOE peaks in an iterative manner. ; 4445 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 5 $ref4 4445 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 4445 _Software.ID 4 _Software.Name CNS _Software.Version 0.9 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 4445 4 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref2 4445 4 stop_ save_ save_CAPP _Software.Sf_category software _Software.Sf_framecode CAPP _Software.Entry_ID 4445 _Software.ID 5 _Software.Name CAPP _Software.Version 4.0.7 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Isotope Effect' 4445 5 stop_ save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 4445 _Software.ID 6 _Software.Name PIPP _Software.Version 4.0.7 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Isotope Effect' 4445 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer1 _NMR_spectrometer.Entry_ID 4445 _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_spectrometer2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer2 _NMR_spectrometer.Entry_ID 4445 _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 4445 _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_spectrometer1 Bruker DRX . 500 . . . 4445 1 2 NMR_spectrometer2 Bruker DRX . 600 . . . 4445 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 4445 _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 '3D HNCA' . . . . . . . . . . . . . . . . 1 $conditions-1 . . . . . . . . . . . . . . . . . . . . . 4445 1 2 '3D CBCA(CO)NH' . . . . . . . . . . . . . . . . 1 $conditions-1 . . . . . . . . . . . . . . . . . . . . . 4445 1 3 '3D CBCANH' . . . . . . . . . . . . . . . . 1 $conditions-1 . . . . . . . . . . . . . . . . . . . . . 4445 1 4 '3D HCCONH-TOCSY' . . . . . . . . . . . . . . . . 1 $conditions-1 . . . . . . . . . . . . . . . . . . . . . 4445 1 5 '3D CCONH-TOCSY' . . . . . . . . . . . . . . . . 1 $conditions-1 . . . . . . . . . . . . . . . . . . . . . 4445 1 6 '3D HCCH-TOCSY' . . . . . . . . . . . . . . . . 1 $conditions-1 . . . . . . . . . . . . . . . . . . . . . 4445 1 7 '3D proline-edited CDCA(NCO)CAHA' . . . . . . . . . . . . . . . . 1 $conditions-1 . . . . . . . . . . . . . . . . . . . . . 4445 1 8 1H-15N-HSQC . . . . . . . . . . . . . . . . 1 $conditions-1 . . . . . . . . . . . . . . . . . . . . . 4445 1 9 1H-13C-HMQC . . . . . . . . . . . . . . . . 1 $conditions-1 . . . . . . . . . . . . . . . . . . . . . 4445 1 10 '3D HNHA-J' . . . . . . . . . . . . . . . . 1 $conditions-1 . . . . . . . . . . . . . . . . . . . . . 4445 1 11 '2D HNCG' . . . . . . . . . . . . . . . . 1 $conditions-1 . . . . . . . . . . . . . . . . . . . . . 4445 1 12 '2D aromatic (HB)CB(CGCD/CE)HD/HE' . . . . . . . . . . . . . . . . 1 $conditions-1 . . . . . . . . . . . . . . . . . . . . . 4445 1 13 'The structures have been directly refined against cross-correlated relaxation' . . . . . . . . . . . . . . . . 1 $conditions-1 . . . . . . . . . . . . . . . . . . . . . 4445 1 14 'rates (C-alpha-H-alpha dipole, CO CSA) and the three-bond H/D isotope effect on' . . . . . . . . . . . . . . . . 1 $conditions-1 . . . . . . . . . . . . . . . . . . . . . 4445 1 15 'the C-alpha chemical shift. Pulse sequences and experimental details are' . . . . . . . . . . . . . . . . 1 $conditions-1 . . . . . . . . . . . . . . . . . . . . . 4445 1 16 'described in reference 3.' . . . . . . . . . . . . . . . . 1 $conditions-1 . . . . . . . . . . . . . . . . . . . . . 4445 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4445 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D HNCA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4445 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4445 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D CBCANH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4445 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D HCCONH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4445 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D CCONH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4445 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D HCCH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4445 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D proline-edited CDCA(NCO)CAHA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4445 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name 1H-15N-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4445 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name 1H-13C-HMQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 4445 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '3D HNHA-J' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 4445 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '2D HNCG' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 4445 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '2D aromatic (HB)CB(CGCD/CE)HD/HE' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 4445 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name 'The structures have been directly refined against cross-correlated relaxation' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_14 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_14 _NMR_spec_expt.Entry_ID 4445 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name 'rates (C-alpha-H-alpha dipole, CO CSA) and the three-bond H/D isotope effect on' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_15 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_15 _NMR_spec_expt.Entry_ID 4445 _NMR_spec_expt.ID 15 _NMR_spec_expt.Name 'the C-alpha chemical shift. Pulse sequences and experimental details are' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_16 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_16 _NMR_spec_expt.Entry_ID 4445 _NMR_spec_expt.ID 16 _NMR_spec_expt.Name 'described in reference 3.' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4445 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; The ratio used to calculate the 13C and 15N chemical shift is based on the 1H chemical shift of the H2O signal at 295K. ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4445 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4445 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4445 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 4445 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions-1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 2 $sample_2 . 4445 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 9 9 PRO CD C 13 48.498 0.4 . 1 . . . . . . . . 4445 1 2 . 1 1 9 9 PRO CA C 13 61.798 0.4 . 1 . . . . . . . . 4445 1 3 . 1 1 9 9 PRO HA H 1 4.316 0.04 . 1 . . . . . . . . 4445 1 4 . 1 1 9 9 PRO CB C 13 29.646 0.4 . 1 . . . . . . . . 4445 1 5 . 1 1 9 9 PRO HB2 H 1 2.279 0.04 . 1 . . . . . . . . 4445 1 6 . 1 1 9 9 PRO HB3 H 1 1.848 0.04 . 1 . . . . . . . . 4445 1 7 . 1 1 9 9 PRO CG C 13 25.287 0.4 . 1 . . . . . . . . 4445 1 8 . 1 1 9 9 PRO HG2 H 1 1.932 0.04 . 1 . . . . . . . . 4445 1 9 . 1 1 9 9 PRO HD2 H 1 3.598 0.04 . 1 . . . . . . . . 4445 1 10 . 1 1 9 9 PRO HD3 H 1 3.370 0.04 . 1 . . . . . . . . 4445 1 11 . 1 1 10 10 MET N N 15 119.917 0.1 . 1 . . . . . . . . 4445 1 12 . 1 1 10 10 MET H H 1 8.874 0.04 . 1 . . . . . . . . 4445 1 13 . 1 1 10 10 MET CA C 13 53.674 0.4 . 1 . . . . . . . . 4445 1 14 . 1 1 10 10 MET HA H 1 4.394 0.04 . 1 . . . . . . . . 4445 1 15 . 1 1 10 10 MET CB C 13 30.515 0.4 . 1 . . . . . . . . 4445 1 16 . 1 1 10 10 MET HB2 H 1 2.051 0.04 . 1 . . . . . . . . 4445 1 17 . 1 1 10 10 MET HB3 H 1 1.970 0.04 . 1 . . . . . . . . 4445 1 18 . 1 1 10 10 MET CG C 13 29.646 0.4 . 1 . . . . . . . . 4445 1 19 . 1 1 10 10 MET HG2 H 1 2.571 0.04 . 1 . . . . . . . . 4445 1 20 . 1 1 10 10 MET HG3 H 1 2.501 0.04 . 1 . . . . . . . . 4445 1 21 . 1 1 11 11 GLU N N 15 121.885 0.1 . 1 . . . . . . . . 4445 1 22 . 1 1 11 11 GLU H H 1 8.316 0.04 . 1 . . . . . . . . 4445 1 23 . 1 1 11 11 GLU CA C 13 55.141 0.4 . 1 . . . . . . . . 4445 1 24 . 1 1 11 11 GLU HA H 1 4.182 0.04 . 1 . . . . . . . . 4445 1 25 . 1 1 11 11 GLU CB C 13 27.467 0.4 . 1 . . . . . . . . 4445 1 26 . 1 1 11 11 GLU HB2 H 1 2.061 0.04 . 1 . . . . . . . . 4445 1 27 . 1 1 11 11 GLU CG C 13 34.329 0.4 . 1 . . . . . . . . 4445 1 28 . 1 1 11 11 GLU HG2 H 1 2.250 0.04 . 1 . . . . . . . . 4445 1 29 . 1 1 12 12 LEU N N 15 122.386 0.1 . 1 . . . . . . . . 4445 1 30 . 1 1 12 12 LEU H H 1 8.193 0.04 . 1 . . . . . . . . 4445 1 31 . 1 1 12 12 LEU CA C 13 53.913 0.4 . 1 . . . . . . . . 4445 1 32 . 1 1 12 12 LEU HA H 1 4.188 0.04 . 1 . . . . . . . . 4445 1 33 . 1 1 12 12 LEU CB C 13 39.820 0.4 . 1 . . . . . . . . 4445 1 34 . 1 1 12 12 LEU HB2 H 1 1.644 0.04 . 1 . . . . . . . . 4445 1 35 . 1 1 12 12 LEU HB3 H 1 1.507 0.04 . 1 . . . . . . . . 4445 1 36 . 1 1 12 12 LEU CG C 13 24.742 0.4 . 1 . . . . . . . . 4445 1 37 . 1 1 12 12 LEU HG H 1 1.628 0.04 . 1 . . . . . . . . 4445 1 38 . 1 1 12 12 LEU HD11 H 1 0.848 0.04 . 1 . . . . . . . . 4445 1 39 . 1 1 12 12 LEU HD12 H 1 0.848 0.04 . 1 . . . . . . . . 4445 1 40 . 1 1 12 12 LEU HD13 H 1 0.848 0.04 . 1 . . . . . . . . 4445 1 41 . 1 1 12 12 LEU HD21 H 1 0.783 0.04 . 1 . . . . . . . . 4445 1 42 . 1 1 12 12 LEU HD22 H 1 0.783 0.04 . 1 . . . . . . . . 4445 1 43 . 1 1 12 12 LEU HD23 H 1 0.783 0.04 . 1 . . . . . . . . 4445 1 44 . 1 1 12 12 LEU CD1 C 13 22.017 0.4 . 1 . . . . . . . . 4445 1 45 . 1 1 12 12 LEU CD2 C 13 21.251 0.4 . 1 . . . . . . . . 4445 1 46 . 1 1 13 13 ASN N N 15 118.966 0.1 . 1 . . . . . . . . 4445 1 47 . 1 1 13 13 ASN H H 1 8.388 0.04 . 1 . . . . . . . . 4445 1 48 . 1 1 13 13 ASN CA C 13 52.572 0.4 . 1 . . . . . . . . 4445 1 49 . 1 1 13 13 ASN HA H 1 4.548 0.04 . 1 . . . . . . . . 4445 1 50 . 1 1 13 13 ASN CB C 13 36.208 0.4 . 1 . . . . . . . . 4445 1 51 . 1 1 13 13 ASN HB2 H 1 2.819 0.04 . 1 . . . . . . . . 4445 1 52 . 1 1 13 13 ASN ND2 N 15 111.090 0.1 . 1 . . . . . . . . 4445 1 53 . 1 1 13 13 ASN HD21 H 1 7.503 0.04 . 1 . . . . . . . . 4445 1 54 . 1 1 13 13 ASN HD22 H 1 6.733 0.04 . 1 . . . . . . . . 4445 1 55 . 1 1 14 14 ASN N N 15 119.466 0.1 . 1 . . . . . . . . 4445 1 56 . 1 1 14 14 ASN H H 1 8.445 0.04 . 1 . . . . . . . . 4445 1 57 . 1 1 14 14 ASN CA C 13 54.441 0.4 . 1 . . . . . . . . 4445 1 58 . 1 1 14 14 ASN HA H 1 4.483 0.04 . 1 . . . . . . . . 4445 1 59 . 1 1 14 14 ASN CB C 13 36.887 0.4 . 1 . . . . . . . . 4445 1 60 . 1 1 14 14 ASN HB2 H 1 2.928 0.04 . 1 . . . . . . . . 4445 1 61 . 1 1 14 14 ASN HB3 H 1 2.732 0.04 . 1 . . . . . . . . 4445 1 62 . 1 1 14 14 ASN ND2 N 15 112.830 0.1 . 1 . . . . . . . . 4445 1 63 . 1 1 14 14 ASN HD21 H 1 7.876 0.04 . 1 . . . . . . . . 4445 1 64 . 1 1 14 14 ASN HD22 H 1 7.165 0.04 . 1 . . . . . . . . 4445 1 65 . 1 1 15 15 LEU N N 15 124.054 0.1 . 1 . . . . . . . . 4445 1 66 . 1 1 15 15 LEU H H 1 8.366 0.04 . 1 . . . . . . . . 4445 1 67 . 1 1 15 15 LEU CA C 13 56.289 0.4 . 1 . . . . . . . . 4445 1 68 . 1 1 15 15 LEU HA H 1 3.972 0.04 . 1 . . . . . . . . 4445 1 69 . 1 1 15 15 LEU CB C 13 39.234 0.4 . 1 . . . . . . . . 4445 1 70 . 1 1 15 15 LEU HB2 H 1 1.697 0.04 . 1 . . . . . . . . 4445 1 71 . 1 1 15 15 LEU HB3 H 1 1.647 0.04 . 1 . . . . . . . . 4445 1 72 . 1 1 15 15 LEU CG C 13 25.075 0.4 . 1 . . . . . . . . 4445 1 73 . 1 1 15 15 LEU HG H 1 1.552 0.04 . 1 . . . . . . . . 4445 1 74 . 1 1 15 15 LEU HD11 H 1 0.823 0.04 . 1 . . . . . . . . 4445 1 75 . 1 1 15 15 LEU HD12 H 1 0.823 0.04 . 1 . . . . . . . . 4445 1 76 . 1 1 15 15 LEU HD13 H 1 0.823 0.04 . 1 . . . . . . . . 4445 1 77 . 1 1 15 15 LEU HD21 H 1 0.823 0.04 . 1 . . . . . . . . 4445 1 78 . 1 1 15 15 LEU HD22 H 1 0.823 0.04 . 1 . . . . . . . . 4445 1 79 . 1 1 15 15 LEU HD23 H 1 0.823 0.04 . 1 . . . . . . . . 4445 1 80 . 1 1 15 15 LEU CD1 C 13 22.017 0.4 . 1 . . . . . . . . 4445 1 81 . 1 1 15 15 LEU CD2 C 13 21.795 0.4 . 1 . . . . . . . . 4445 1 82 . 1 1 16 16 ARG N N 15 119.967 0.1 . 1 . . . . . . . . 4445 1 83 . 1 1 16 16 ARG H H 1 8.084 0.04 . 1 . . . . . . . . 4445 1 84 . 1 1 16 16 ARG CA C 13 57.282 0.4 . 1 . . . . . . . . 4445 1 85 . 1 1 16 16 ARG HA H 1 4.137 0.04 . 1 . . . . . . . . 4445 1 86 . 1 1 16 16 ARG CB C 13 27.240 0.4 . 1 . . . . . . . . 4445 1 87 . 1 1 16 16 ARG HB2 H 1 1.899 0.04 . 1 . . . . . . . . 4445 1 88 . 1 1 16 16 ARG CG C 13 23.652 0.4 . 1 . . . . . . . . 4445 1 89 . 1 1 16 16 ARG HG2 H 1 1.660 0.04 . 1 . . . . . . . . 4445 1 90 . 1 1 16 16 ARG CD C 13 40.980 0.4 . 1 . . . . . . . . 4445 1 91 . 1 1 16 16 ARG HD2 H 1 3.184 0.04 . 1 . . . . . . . . 4445 1 92 . 1 1 17 17 MET N N 15 117.798 0.1 . 1 . . . . . . . . 4445 1 93 . 1 1 17 17 MET H H 1 8.208 0.04 . 1 . . . . . . . . 4445 1 94 . 1 1 17 17 MET CA C 13 56.509 0.4 . 1 . . . . . . . . 4445 1 95 . 1 1 17 17 MET HA H 1 4.121 0.04 . 1 . . . . . . . . 4445 1 96 . 1 1 17 17 MET CB C 13 29.374 0.4 . 1 . . . . . . . . 4445 1 97 . 1 1 17 17 MET HB2 H 1 2.136 0.04 . 1 . . . . . . . . 4445 1 98 . 1 1 17 17 MET HB3 H 1 2.543 0.04 . 1 . . . . . . . . 4445 1 99 . 1 1 17 17 MET CG C 13 29.525 0.4 . 1 . . . . . . . . 4445 1 100 . 1 1 17 17 MET HG2 H 1 2.714 0.04 . 1 . . . . . . . . 4445 1 101 . 1 1 17 17 MET HG3 H 1 2.522 0.04 . 1 . . . . . . . . 4445 1 102 . 1 1 18 18 THR N N 15 117.214 0.1 . 1 . . . . . . . . 4445 1 103 . 1 1 18 18 THR H H 1 8.226 0.04 . 1 . . . . . . . . 4445 1 104 . 1 1 18 18 THR CA C 13 64.795 0.4 . 1 . . . . . . . . 4445 1 105 . 1 1 18 18 THR HA H 1 3.818 0.04 . 1 . . . . . . . . 4445 1 106 . 1 1 18 18 THR CB C 13 66.157 0.4 . 1 . . . . . . . . 4445 1 107 . 1 1 18 18 THR HB H 1 4.386 0.04 . 1 . . . . . . . . 4445 1 108 . 1 1 18 18 THR HG21 H 1 1.402 0.04 . 1 . . . . . . . . 4445 1 109 . 1 1 18 18 THR HG22 H 1 1.402 0.04 . 1 . . . . . . . . 4445 1 110 . 1 1 18 18 THR HG23 H 1 1.402 0.04 . 1 . . . . . . . . 4445 1 111 . 1 1 18 18 THR CG2 C 13 20.927 0.4 . 1 . . . . . . . . 4445 1 112 . 1 1 19 19 TYR N N 15 121.718 0.1 . 1 . . . . . . . . 4445 1 113 . 1 1 19 19 TYR H H 1 8.351 0.04 . 1 . . . . . . . . 4445 1 114 . 1 1 19 19 TYR CA C 13 59.073 0.4 . 1 . . . . . . . . 4445 1 115 . 1 1 19 19 TYR HA H 1 3.992 0.04 . 1 . . . . . . . . 4445 1 116 . 1 1 19 19 TYR CB C 13 35.641 0.4 . 1 . . . . . . . . 4445 1 117 . 1 1 19 19 TYR HB2 H 1 3.122 0.04 . 1 . . . . . . . . 4445 1 118 . 1 1 19 19 TYR HB3 H 1 2.951 0.04 . 1 . . . . . . . . 4445 1 119 . 1 1 19 19 TYR CD1 C 13 130.461 0.4 . 1 . . . . . . . . 4445 1 120 . 1 1 19 19 TYR HD1 H 1 6.795 0.04 . 1 . . . . . . . . 4445 1 121 . 1 1 19 19 TYR CE1 C 13 115.748 0.4 . 1 . . . . . . . . 4445 1 122 . 1 1 19 19 TYR HE1 H 1 6.728 0.04 . 1 . . . . . . . . 4445 1 123 . 1 1 19 19 TYR HD2 H 1 6.789 0.04 . 1 . . . . . . . . 4445 1 124 . 1 1 20 20 GLU N N 15 118.300 0.1 . 1 . . . . . . . . 4445 1 125 . 1 1 20 20 GLU H H 1 8.713 0.04 . 1 . . . . . . . . 4445 1 126 . 1 1 20 20 GLU CA C 13 57.983 0.4 . 1 . . . . . . . . 4445 1 127 . 1 1 20 20 GLU HA H 1 3.537 0.04 . 1 . . . . . . . . 4445 1 128 . 1 1 20 20 GLU CB C 13 26.377 0.4 . 1 . . . . . . . . 4445 1 129 . 1 1 20 20 GLU HB2 H 1 2.064 0.04 . 1 . . . . . . . . 4445 1 130 . 1 1 20 20 GLU HB3 H 1 1.992 0.04 . 1 . . . . . . . . 4445 1 131 . 1 1 20 20 GLU CG C 13 34.551 0.4 . 1 . . . . . . . . 4445 1 132 . 1 1 20 20 GLU HG2 H 1 2.582 0.04 . 1 . . . . . . . . 4445 1 133 . 1 1 20 20 GLU HG3 H 1 2.289 0.04 . 1 . . . . . . . . 4445 1 134 . 1 1 21 21 ARG N N 15 118.947 0.1 . 1 . . . . . . . . 4445 1 135 . 1 1 21 21 ARG H H 1 7.922 0.04 . 1 . . . . . . . . 4445 1 136 . 1 1 21 21 ARG CA C 13 56.386 0.4 . 1 . . . . . . . . 4445 1 137 . 1 1 21 21 ARG HA H 1 4.151 0.04 . 1 . . . . . . . . 4445 1 138 . 1 1 21 21 ARG CB C 13 27.285 0.4 . 1 . . . . . . . . 4445 1 139 . 1 1 21 21 ARG HB2 H 1 2.018 0.04 . 1 . . . . . . . . 4445 1 140 . 1 1 21 21 ARG HB3 H 1 1.938 0.04 . 1 . . . . . . . . 4445 1 141 . 1 1 21 21 ARG CG C 13 24.197 0.4 . 1 . . . . . . . . 4445 1 142 . 1 1 21 21 ARG HG2 H 1 1.695 0.04 . 1 . . . . . . . . 4445 1 143 . 1 1 21 21 ARG CD C 13 40.803 0.4 . 1 . . . . . . . . 4445 1 144 . 1 1 21 21 ARG HD2 H 1 3.276 0.04 . 1 . . . . . . . . 4445 1 145 . 1 1 21 21 ARG HD3 H 1 3.146 0.04 . 1 . . . . . . . . 4445 1 146 . 1 1 22 22 LEU N N 15 119.917 0.1 . 1 . . . . . . . . 4445 1 147 . 1 1 22 22 LEU H H 1 7.896 0.04 . 1 . . . . . . . . 4445 1 148 . 1 1 22 22 LEU CA C 13 55.770 0.4 . 1 . . . . . . . . 4445 1 149 . 1 1 22 22 LEU HA H 1 4.144 0.04 . 1 . . . . . . . . 4445 1 150 . 1 1 22 22 LEU CB C 13 39.779 0.4 . 1 . . . . . . . . 4445 1 151 . 1 1 22 22 LEU HB2 H 1 2.011 0.04 . 1 . . . . . . . . 4445 1 152 . 1 1 22 22 LEU HB3 H 1 1.386 0.04 . 1 . . . . . . . . 4445 1 153 . 1 1 22 22 LEU CG C 13 24.009 0.4 . 1 . . . . . . . . 4445 1 154 . 1 1 22 22 LEU HG H 1 1.890 0.04 . 1 . . . . . . . . 4445 1 155 . 1 1 22 22 LEU HD11 H 1 0.759 0.04 . 1 . . . . . . . . 4445 1 156 . 1 1 22 22 LEU HD12 H 1 0.759 0.04 . 1 . . . . . . . . 4445 1 157 . 1 1 22 22 LEU HD13 H 1 0.759 0.04 . 1 . . . . . . . . 4445 1 158 . 1 1 22 22 LEU HD21 H 1 0.932 0.04 . 1 . . . . . . . . 4445 1 159 . 1 1 22 22 LEU HD22 H 1 0.932 0.04 . 1 . . . . . . . . 4445 1 160 . 1 1 22 22 LEU HD23 H 1 0.932 0.04 . 1 . . . . . . . . 4445 1 161 . 1 1 22 22 LEU CD1 C 13 23.652 0.4 . 1 . . . . . . . . 4445 1 162 . 1 1 22 22 LEU CD2 C 13 20.927 0.4 . 1 . . . . . . . . 4445 1 163 . 1 1 23 23 ARG N N 15 120.884 0.1 . 1 . . . . . . . . 4445 1 164 . 1 1 23 23 ARG H H 1 9.030 0.04 . 1 . . . . . . . . 4445 1 165 . 1 1 23 23 ARG CA C 13 57.383 0.4 . 1 . . . . . . . . 4445 1 166 . 1 1 23 23 ARG HA H 1 3.868 0.04 . 1 . . . . . . . . 4445 1 167 . 1 1 23 23 ARG CB C 13 27.467 0.4 . 1 . . . . . . . . 4445 1 168 . 1 1 23 23 ARG HB2 H 1 1.542 0.04 . 1 . . . . . . . . 4445 1 169 . 1 1 23 23 ARG HB3 H 1 1.058 0.04 . 1 . . . . . . . . 4445 1 170 . 1 1 23 23 ARG CG C 13 24.742 0.4 . 1 . . . . . . . . 4445 1 171 . 1 1 23 23 ARG HG2 H 1 1.411 0.04 . 1 . . . . . . . . 4445 1 172 . 1 1 23 23 ARG CD C 13 41.090 0.4 . 1 . . . . . . . . 4445 1 173 . 1 1 23 23 ARG HD2 H 1 3.008 0.04 . 1 . . . . . . . . 4445 1 174 . 1 1 23 23 ARG HD3 H 1 2.928 0.04 . 1 . . . . . . . . 4445 1 175 . 1 1 24 24 GLU N N 15 119.544 0.1 . 1 . . . . . . . . 4445 1 176 . 1 1 24 24 GLU H H 1 8.174 0.04 . 1 . . . . . . . . 4445 1 177 . 1 1 24 24 GLU CA C 13 57.438 0.4 . 1 . . . . . . . . 4445 1 178 . 1 1 24 24 GLU HA H 1 3.875 0.04 . 1 . . . . . . . . 4445 1 179 . 1 1 24 24 GLU CB C 13 27.029 0.4 . 1 . . . . . . . . 4445 1 180 . 1 1 24 24 GLU HB2 H 1 2.103 0.04 . 1 . . . . . . . . 4445 1 181 . 1 1 24 24 GLU HB3 H 1 2.050 0.04 . 1 . . . . . . . . 4445 1 182 . 1 1 24 24 GLU CG C 13 33.926 0.4 . 1 . . . . . . . . 4445 1 183 . 1 1 24 24 GLU HG2 H 1 2.291 0.04 . 1 . . . . . . . . 4445 1 184 . 1 1 24 24 GLU HG3 H 1 2.148 0.04 . 1 . . . . . . . . 4445 1 185 . 1 1 25 25 LEU N N 15 119.716 0.1 . 1 . . . . . . . . 4445 1 186 . 1 1 25 25 LEU H H 1 7.440 0.04 . 1 . . . . . . . . 4445 1 187 . 1 1 25 25 LEU CA C 13 56.127 0.4 . 1 . . . . . . . . 4445 1 188 . 1 1 25 25 LEU HA H 1 4.186 0.04 . 1 . . . . . . . . 4445 1 189 . 1 1 25 25 LEU CB C 13 39.455 0.4 . 1 . . . . . . . . 4445 1 190 . 1 1 25 25 LEU HB2 H 1 2.021 0.04 . 1 . . . . . . . . 4445 1 191 . 1 1 25 25 LEU HB3 H 1 1.522 0.04 . 1 . . . . . . . . 4445 1 192 . 1 1 25 25 LEU CG C 13 24.197 0.4 . 1 . . . . . . . . 4445 1 193 . 1 1 25 25 LEU HG H 1 1.092 0.04 . 1 . . . . . . . . 4445 1 194 . 1 1 25 25 LEU HD11 H 1 0.762 0.04 . 1 . . . . . . . . 4445 1 195 . 1 1 25 25 LEU HD12 H 1 0.762 0.04 . 1 . . . . . . . . 4445 1 196 . 1 1 25 25 LEU HD13 H 1 0.762 0.04 . 1 . . . . . . . . 4445 1 197 . 1 1 25 25 LEU HD21 H 1 0.749 0.04 . 1 . . . . . . . . 4445 1 198 . 1 1 25 25 LEU HD22 H 1 0.749 0.04 . 1 . . . . . . . . 4445 1 199 . 1 1 25 25 LEU HD23 H 1 0.749 0.04 . 1 . . . . . . . . 4445 1 200 . 1 1 25 25 LEU CD1 C 13 24.197 0.4 . 1 . . . . . . . . 4445 1 201 . 1 1 25 25 LEU CD2 C 13 20.382 0.4 . 1 . . . . . . . . 4445 1 202 . 1 1 26 26 SER N N 15 112.954 0.1 . 1 . . . . . . . . 4445 1 203 . 1 1 26 26 SER H H 1 8.299 0.04 . 1 . . . . . . . . 4445 1 204 . 1 1 26 26 SER CA C 13 60.163 0.4 . 1 . . . . . . . . 4445 1 205 . 1 1 26 26 SER HA H 1 3.971 0.04 . 1 . . . . . . . . 4445 1 206 . 1 1 26 26 SER CB C 13 62.070 0.4 . 1 . . . . . . . . 4445 1 207 . 1 1 26 26 SER HB2 H 1 4.454 0.04 . 1 . . . . . . . . 4445 1 208 . 1 1 26 26 SER HB3 H 1 4.185 0.04 . 1 . . . . . . . . 4445 1 209 . 1 1 27 27 LEU N N 15 120.289 0.1 . 1 . . . . . . . . 4445 1 210 . 1 1 27 27 LEU H H 1 8.588 0.04 . 1 . . . . . . . . 4445 1 211 . 1 1 27 27 LEU CA C 13 55.464 0.4 . 1 . . . . . . . . 4445 1 212 . 1 1 27 27 LEU HA H 1 4.120 0.04 . 1 . . . . . . . . 4445 1 213 . 1 1 27 27 LEU CB C 13 39.727 0.4 . 1 . . . . . . . . 4445 1 214 . 1 1 27 27 LEU HB2 H 1 1.818 0.04 . 1 . . . . . . . . 4445 1 215 . 1 1 27 27 LEU HB3 H 1 1.494 0.04 . 1 . . . . . . . . 4445 1 216 . 1 1 27 27 LEU CG C 13 24.720 0.4 . 1 . . . . . . . . 4445 1 217 . 1 1 27 27 LEU HG H 1 1.838 0.04 . 1 . . . . . . . . 4445 1 218 . 1 1 27 27 LEU HD11 H 1 0.847 0.04 . 1 . . . . . . . . 4445 1 219 . 1 1 27 27 LEU HD12 H 1 0.847 0.04 . 1 . . . . . . . . 4445 1 220 . 1 1 27 27 LEU HD13 H 1 0.847 0.04 . 1 . . . . . . . . 4445 1 221 . 1 1 27 27 LEU HD21 H 1 0.869 0.04 . 1 . . . . . . . . 4445 1 222 . 1 1 27 27 LEU HD22 H 1 0.869 0.04 . 1 . . . . . . . . 4445 1 223 . 1 1 27 27 LEU HD23 H 1 0.869 0.04 . 1 . . . . . . . . 4445 1 224 . 1 1 27 27 LEU CD1 C 13 22.562 0.4 . 1 . . . . . . . . 4445 1 225 . 1 1 27 27 LEU CD2 C 13 20.988 0.4 . 1 . . . . . . . . 4445 1 226 . 1 1 28 28 ASN N N 15 118.648 0.1 . 1 . . . . . . . . 4445 1 227 . 1 1 28 28 ASN H H 1 7.897 0.04 . 1 . . . . . . . . 4445 1 228 . 1 1 28 28 ASN CA C 13 54.492 0.4 . 1 . . . . . . . . 4445 1 229 . 1 1 28 28 ASN HA H 1 4.249 0.04 . 1 . . . . . . . . 4445 1 230 . 1 1 28 28 ASN CB C 13 36.186 0.4 . 1 . . . . . . . . 4445 1 231 . 1 1 28 28 ASN HB2 H 1 2.843 0.04 . 1 . . . . . . . . 4445 1 232 . 1 1 28 28 ASN HB3 H 1 2.665 0.04 . 1 . . . . . . . . 4445 1 233 . 1 1 28 28 ASN ND2 N 15 112.333 0.1 . 1 . . . . . . . . 4445 1 234 . 1 1 28 28 ASN HD21 H 1 7.389 0.04 . 1 . . . . . . . . 4445 1 235 . 1 1 28 28 ASN HD22 H 1 6.950 0.04 . 1 . . . . . . . . 4445 1 236 . 1 1 29 29 LEU N N 15 119.716 0.1 . 1 . . . . . . . . 4445 1 237 . 1 1 29 29 LEU H H 1 8.558 0.04 . 1 . . . . . . . . 4445 1 238 . 1 1 29 29 LEU CA C 13 54.986 0.4 . 1 . . . . . . . . 4445 1 239 . 1 1 29 29 LEU HA H 1 3.412 0.04 . 1 . . . . . . . . 4445 1 240 . 1 1 29 29 LEU CB C 13 37.820 0.4 . 1 . . . . . . . . 4445 1 241 . 1 1 29 29 LEU HB2 H 1 0.805 0.04 . 1 . . . . . . . . 4445 1 242 . 1 1 29 29 LEU HB3 H 1 -0.287 0.04 . 1 . . . . . . . . 4445 1 243 . 1 1 29 29 LEU CG C 13 24.197 0.4 . 1 . . . . . . . . 4445 1 244 . 1 1 29 29 LEU HG H 1 1.353 0.04 . 1 . . . . . . . . 4445 1 245 . 1 1 29 29 LEU HD11 H 1 0.111 0.04 . 1 . . . . . . . . 4445 1 246 . 1 1 29 29 LEU HD12 H 1 0.111 0.04 . 1 . . . . . . . . 4445 1 247 . 1 1 29 29 LEU HD13 H 1 0.111 0.04 . 1 . . . . . . . . 4445 1 248 . 1 1 29 29 LEU HD21 H 1 0.343 0.04 . 1 . . . . . . . . 4445 1 249 . 1 1 29 29 LEU HD22 H 1 0.343 0.04 . 1 . . . . . . . . 4445 1 250 . 1 1 29 29 LEU HD23 H 1 0.343 0.04 . 1 . . . . . . . . 4445 1 251 . 1 1 29 29 LEU CD1 C 13 25.287 0.4 . 1 . . . . . . . . 4445 1 252 . 1 1 29 29 LEU CD2 C 13 19.837 0.4 . 1 . . . . . . . . 4445 1 253 . 1 1 30 30 GLY N N 15 125.890 0.1 . 1 . . . . . . . . 4445 1 254 . 1 1 30 30 GLY H H 1 7.910 0.04 . 1 . . . . . . . . 4445 1 255 . 1 1 30 30 GLY CA C 13 45.450 0.4 . 1 . . . . . . . . 4445 1 256 . 1 1 30 30 GLY HA3 H 1 4.145 0.04 . 1 . . . . . . . . 4445 1 257 . 1 1 30 30 GLY HA2 H 1 3.668 0.04 . 1 . . . . . . . . 4445 1 258 . 1 1 31 31 ASN N N 15 118.238 0.1 . 1 . . . . . . . . 4445 1 259 . 1 1 31 31 ASN H H 1 7.802 0.04 . 1 . . . . . . . . 4445 1 260 . 1 1 31 31 ASN CA C 13 51.989 0.4 . 1 . . . . . . . . 4445 1 261 . 1 1 31 31 ASN HA H 1 4.669 0.04 . 1 . . . . . . . . 4445 1 262 . 1 1 31 31 ASN CB C 13 36.186 0.4 . 1 . . . . . . . . 4445 1 263 . 1 1 31 31 ASN HB2 H 1 2.850 0.04 . 1 . . . . . . . . 4445 1 264 . 1 1 31 31 ASN HB3 H 1 2.774 0.04 . 1 . . . . . . . . 4445 1 265 . 1 1 31 31 ASN ND2 N 15 113.327 0.1 . 1 . . . . . . . . 4445 1 266 . 1 1 31 31 ASN HD21 H 1 7.686 0.04 . 1 . . . . . . . . 4445 1 267 . 1 1 31 31 ASN HD22 H 1 6.945 0.04 . 1 . . . . . . . . 4445 1 268 . 1 1 32 32 ARG N N 15 116.713 0.1 . 1 . . . . . . . . 4445 1 269 . 1 1 32 32 ARG H H 1 7.232 0.04 . 1 . . . . . . . . 4445 1 270 . 1 1 32 32 ARG CA C 13 53.642 0.4 . 1 . . . . . . . . 4445 1 271 . 1 1 32 32 ARG HA H 1 4.276 0.04 . 1 . . . . . . . . 4445 1 272 . 1 1 32 32 ARG CB C 13 28.284 0.4 . 1 . . . . . . . . 4445 1 273 . 1 1 32 32 ARG HB2 H 1 1.860 0.04 . 1 . . . . . . . . 4445 1 274 . 1 1 32 32 ARG HB3 H 1 1.668 0.04 . 1 . . . . . . . . 4445 1 275 . 1 1 32 32 ARG HG2 H 1 1.448 0.04 . 1 . . . . . . . . 4445 1 276 . 1 1 32 32 ARG HG3 H 1 1.450 0.04 . 1 . . . . . . . . 4445 1 277 . 1 1 32 32 ARG CD C 13 41.513 0.4 . 1 . . . . . . . . 4445 1 278 . 1 1 32 32 ARG HD2 H 1 3.013 0.04 . 1 . . . . . . . . 4445 1 279 . 1 1 33 33 MET N N 15 119.792 0.1 . 1 . . . . . . . . 4445 1 280 . 1 1 33 33 MET H H 1 6.938 0.04 . 1 . . . . . . . . 4445 1 281 . 1 1 33 33 MET CA C 13 53.433 0.4 . 1 . . . . . . . . 4445 1 282 . 1 1 33 33 MET HA H 1 4.255 0.04 . 1 . . . . . . . . 4445 1 283 . 1 1 33 33 MET CB C 13 30.736 0.4 . 1 . . . . . . . . 4445 1 284 . 1 1 33 33 MET HB2 H 1 2.763 0.04 . 1 . . . . . . . . 4445 1 285 . 1 1 33 33 MET HB3 H 1 2.700 0.04 . 1 . . . . . . . . 4445 1 286 . 1 1 33 33 MET CG C 13 31.826 0.4 . 1 . . . . . . . . 4445 1 287 . 1 1 33 33 MET HG2 H 1 2.209 0.04 . 1 . . . . . . . . 4445 1 288 . 1 1 33 33 MET HG3 H 1 2.085 0.04 . 1 . . . . . . . . 4445 1 289 . 1 1 33 33 MET HE1 H 1 2.016 0.04 . 1 . . . . . . . . 4445 1 290 . 1 1 33 33 MET HE2 H 1 2.016 0.04 . 1 . . . . . . . . 4445 1 291 . 1 1 33 33 MET HE3 H 1 2.016 0.04 . 1 . . . . . . . . 4445 1 292 . 1 1 33 33 MET CE C 13 15.478 0.4 . 1 . . . . . . . . 4445 1 293 . 1 1 34 34 VAL N N 15 119.049 0.1 . 1 . . . . . . . . 4445 1 294 . 1 1 34 34 VAL H H 1 8.035 0.04 . 1 . . . . . . . . 4445 1 295 . 1 1 34 34 VAL CA C 13 57.217 0.4 . 1 . . . . . . . . 4445 1 296 . 1 1 34 34 VAL HA H 1 4.126 0.04 . 1 . . . . . . . . 4445 1 297 . 1 1 34 34 VAL CB C 13 31.553 0.4 . 1 . . . . . . . . 4445 1 298 . 1 1 34 34 VAL HB H 1 1.892 0.04 . 1 . . . . . . . . 4445 1 299 . 1 1 34 34 VAL HG11 H 1 0.796 0.04 . 1 . . . . . . . . 4445 1 300 . 1 1 34 34 VAL HG12 H 1 0.796 0.04 . 1 . . . . . . . . 4445 1 301 . 1 1 34 34 VAL HG13 H 1 0.796 0.04 . 1 . . . . . . . . 4445 1 302 . 1 1 34 34 VAL HG21 H 1 0.786 0.04 . 1 . . . . . . . . 4445 1 303 . 1 1 34 34 VAL HG22 H 1 0.786 0.04 . 1 . . . . . . . . 4445 1 304 . 1 1 34 34 VAL HG23 H 1 0.786 0.04 . 1 . . . . . . . . 4445 1 305 . 1 1 34 34 VAL CG1 C 13 18.203 0.4 . 1 . . . . . . . . 4445 1 306 . 1 1 35 35 PRO CD C 13 47.629 0.4 . 1 . . . . . . . . 4445 1 307 . 1 1 35 35 PRO CA C 13 60.163 0.4 . 1 . . . . . . . . 4445 1 308 . 1 1 35 35 PRO HA H 1 5.014 0.04 . 1 . . . . . . . . 4445 1 309 . 1 1 35 35 PRO CB C 13 30.736 0.4 . 1 . . . . . . . . 4445 1 310 . 1 1 35 35 PRO HB2 H 1 2.407 0.04 . 1 . . . . . . . . 4445 1 311 . 1 1 35 35 PRO HB3 H 1 2.017 0.04 . 1 . . . . . . . . 4445 1 312 . 1 1 35 35 PRO CG C 13 22.562 0.4 . 1 . . . . . . . . 4445 1 313 . 1 1 35 35 PRO HG2 H 1 1.897 0.04 . 1 . . . . . . . . 4445 1 314 . 1 1 35 35 PRO HG3 H 1 1.830 0.04 . 1 . . . . . . . . 4445 1 315 . 1 1 35 35 PRO HD2 H 1 3.594 0.04 . 1 . . . . . . . . 4445 1 316 . 1 1 35 35 PRO HD3 H 1 3.448 0.04 . 1 . . . . . . . . 4445 1 317 . 1 1 36 36 PRO CD C 13 47.629 0.4 . 1 . . . . . . . . 4445 1 318 . 1 1 36 36 PRO CA C 13 61.253 0.4 . 1 . . . . . . . . 4445 1 319 . 1 1 36 36 PRO HA H 1 4.404 0.04 . 1 . . . . . . . . 4445 1 320 . 1 1 36 36 PRO CB C 13 30.191 0.4 . 1 . . . . . . . . 4445 1 321 . 1 1 36 36 PRO HB2 H 1 2.319 0.04 . 1 . . . . . . . . 4445 1 322 . 1 1 36 36 PRO HB3 H 1 1.830 0.04 . 1 . . . . . . . . 4445 1 323 . 1 1 36 36 PRO CG C 13 25.287 0.4 . 1 . . . . . . . . 4445 1 324 . 1 1 36 36 PRO HG2 H 1 2.063 0.04 . 1 . . . . . . . . 4445 1 325 . 1 1 36 36 PRO HG3 H 1 1.971 0.04 . 1 . . . . . . . . 4445 1 326 . 1 1 36 36 PRO HD2 H 1 3.694 0.04 . 1 . . . . . . . . 4445 1 327 . 1 1 36 36 PRO HD3 H 1 3.585 0.04 . 1 . . . . . . . . 4445 1 328 . 1 1 37 37 VAL N N 15 117.547 0.1 . 1 . . . . . . . . 4445 1 329 . 1 1 37 37 VAL H H 1 7.955 0.04 . 1 . . . . . . . . 4445 1 330 . 1 1 37 37 VAL CA C 13 57.711 0.4 . 1 . . . . . . . . 4445 1 331 . 1 1 37 37 VAL HA H 1 4.403 0.04 . 1 . . . . . . . . 4445 1 332 . 1 1 37 37 VAL CB C 13 32.916 0.4 . 1 . . . . . . . . 4445 1 333 . 1 1 37 37 VAL HB H 1 2.192 0.04 . 1 . . . . . . . . 4445 1 334 . 1 1 37 37 VAL HG11 H 1 0.977 0.04 . 1 . . . . . . . . 4445 1 335 . 1 1 37 37 VAL HG12 H 1 0.977 0.04 . 1 . . . . . . . . 4445 1 336 . 1 1 37 37 VAL HG13 H 1 0.977 0.04 . 1 . . . . . . . . 4445 1 337 . 1 1 37 37 VAL HG21 H 1 1.018 0.04 . 1 . . . . . . . . 4445 1 338 . 1 1 37 37 VAL HG22 H 1 1.018 0.04 . 1 . . . . . . . . 4445 1 339 . 1 1 37 37 VAL HG23 H 1 1.018 0.04 . 1 . . . . . . . . 4445 1 340 . 1 1 37 37 VAL CG1 C 13 19.020 0.4 . 1 . . . . . . . . 4445 1 341 . 1 1 37 37 VAL CG2 C 13 18.475 0.4 . 1 . . . . . . . . 4445 1 342 . 1 1 38 38 GLY N N 15 111.338 0.1 . 1 . . . . . . . . 4445 1 343 . 1 1 38 38 GLY H H 1 8.600 0.04 . 1 . . . . . . . . 4445 1 344 . 1 1 38 38 GLY CA C 13 42.725 0.4 . 1 . . . . . . . . 4445 1 345 . 1 1 38 38 GLY HA3 H 1 4.145 0.04 . 1 . . . . . . . . 4445 1 346 . 1 1 38 38 GLY HA2 H 1 3.629 0.04 . 1 . . . . . . . . 4445 1 347 . 1 1 39 39 ASN N N 15 118.673 0.1 . 1 . . . . . . . . 4445 1 348 . 1 1 39 39 ASN H H 1 8.243 0.04 . 1 . . . . . . . . 4445 1 349 . 1 1 39 39 ASN CA C 13 49.536 0.4 . 1 . . . . . . . . 4445 1 350 . 1 1 39 39 ASN HA H 1 4.752 0.04 . 1 . . . . . . . . 4445 1 351 . 1 1 39 39 ASN CB C 13 35.556 0.4 . 1 . . . . . . . . 4445 1 352 . 1 1 39 39 ASN HB2 H 1 2.606 0.04 . 1 . . . . . . . . 4445 1 353 . 1 1 39 39 ASN ND2 N 15 112.084 0.1 . 1 . . . . . . . . 4445 1 354 . 1 1 39 39 ASN HD21 H 1 7.561 0.04 . 1 . . . . . . . . 4445 1 355 . 1 1 39 39 ASN HD22 H 1 6.751 0.04 . 1 . . . . . . . . 4445 1 356 . 1 1 40 40 PHE N N 15 123.149 0.1 . 1 . . . . . . . . 4445 1 357 . 1 1 40 40 PHE H H 1 8.823 0.04 . 1 . . . . . . . . 4445 1 358 . 1 1 40 40 PHE CA C 13 59.618 0.4 . 1 . . . . . . . . 4445 1 359 . 1 1 40 40 PHE HA H 1 3.846 0.04 . 1 . . . . . . . . 4445 1 360 . 1 1 40 40 PHE CB C 13 37.820 0.4 . 1 . . . . . . . . 4445 1 361 . 1 1 40 40 PHE HB2 H 1 3.337 0.04 . 1 . . . . . . . . 4445 1 362 . 1 1 40 40 PHE HB3 H 1 2.800 0.04 . 1 . . . . . . . . 4445 1 363 . 1 1 40 40 PHE CD1 C 13 129.098 0.4 . 1 . . . . . . . . 4445 1 364 . 1 1 40 40 PHE HD1 H 1 7.216 0.04 . 1 . . . . . . . . 4445 1 365 . 1 1 40 40 PHE CE1 C 13 129.371 0.4 . 1 . . . . . . . . 4445 1 366 . 1 1 40 40 PHE HE1 H 1 7.313 0.04 . 1 . . . . . . . . 4445 1 367 . 1 1 40 40 PHE CZ C 13 127.191 0.4 . 1 . . . . . . . . 4445 1 368 . 1 1 40 40 PHE HZ H 1 6.896 0.04 . 1 . . . . . . . . 4445 1 369 . 1 1 41 41 MET N N 15 110.965 0.1 . 1 . . . . . . . . 4445 1 370 . 1 1 41 41 MET H H 1 7.245 0.04 . 1 . . . . . . . . 4445 1 371 . 1 1 41 41 MET CA C 13 49.039 0.4 . 1 . . . . . . . . 4445 1 372 . 1 1 41 41 MET HA H 1 4.868 0.04 . 1 . . . . . . . . 4445 1 373 . 1 1 41 41 MET CB C 13 32.916 0.4 . 1 . . . . . . . . 4445 1 374 . 1 1 41 41 MET HB2 H 1 1.892 0.04 . 1 . . . . . . . . 4445 1 375 . 1 1 41 41 MET HB3 H 1 1.857 0.04 . 1 . . . . . . . . 4445 1 376 . 1 1 41 41 MET CG C 13 30.191 0.4 . 1 . . . . . . . . 4445 1 377 . 1 1 41 41 MET HG2 H 1 2.406 0.04 . 1 . . . . . . . . 4445 1 378 . 1 1 41 41 MET HG3 H 1 2.093 0.04 . 1 . . . . . . . . 4445 1 379 . 1 1 41 41 MET HE1 H 1 2.019 0.04 . 1 . . . . . . . . 4445 1 380 . 1 1 41 41 MET HE2 H 1 2.019 0.04 . 1 . . . . . . . . 4445 1 381 . 1 1 41 41 MET HE3 H 1 2.019 0.04 . 1 . . . . . . . . 4445 1 382 . 1 1 41 41 MET CE C 13 14.933 0.4 . 1 . . . . . . . . 4445 1 383 . 1 1 42 42 PRO CD C 13 48.174 0.4 . 1 . . . . . . . . 4445 1 384 . 1 1 42 42 PRO CA C 13 60.163 0.4 . 1 . . . . . . . . 4445 1 385 . 1 1 42 42 PRO HA H 1 4.234 0.04 . 1 . . . . . . . . 4445 1 386 . 1 1 42 42 PRO CB C 13 30.191 0.4 . 1 . . . . . . . . 4445 1 387 . 1 1 42 42 PRO HB2 H 1 2.315 0.04 . 1 . . . . . . . . 4445 1 388 . 1 1 42 42 PRO HB3 H 1 1.530 0.04 . 1 . . . . . . . . 4445 1 389 . 1 1 42 42 PRO CG C 13 25.559 0.4 . 1 . . . . . . . . 4445 1 390 . 1 1 42 42 PRO HG2 H 1 1.415 0.04 . 1 . . . . . . . . 4445 1 391 . 1 1 42 42 PRO HG3 H 1 1.400 0.04 . 1 . . . . . . . . 4445 1 392 . 1 1 42 42 PRO HD2 H 1 2.647 0.04 . 1 . . . . . . . . 4445 1 393 . 1 1 42 42 PRO HD3 H 1 2.541 0.04 . 1 . . . . . . . . 4445 1 394 . 1 1 43 43 ASP N N 15 126.257 0.1 . 1 . . . . . . . . 4445 1 395 . 1 1 43 43 ASP H H 1 9.084 0.04 . 1 . . . . . . . . 4445 1 396 . 1 1 43 43 ASP CA C 13 56.194 0.4 . 1 . . . . . . . . 4445 1 397 . 1 1 43 43 ASP HA H 1 4.439 0.04 . 1 . . . . . . . . 4445 1 398 . 1 1 43 43 ASP CB C 13 38.910 0.4 . 1 . . . . . . . . 4445 1 399 . 1 1 43 43 ASP HB2 H 1 2.720 0.04 . 1 . . . . . . . . 4445 1 400 . 1 1 43 43 ASP HB3 H 1 2.635 0.04 . 1 . . . . . . . . 4445 1 401 . 1 1 44 44 SER N N 15 111.214 0.1 . 1 . . . . . . . . 4445 1 402 . 1 1 44 44 SER H H 1 8.731 0.04 . 1 . . . . . . . . 4445 1 403 . 1 1 44 44 SER CA C 13 59.353 0.4 . 1 . . . . . . . . 4445 1 404 . 1 1 44 44 SER HA H 1 4.182 0.04 . 1 . . . . . . . . 4445 1 405 . 1 1 44 44 SER CB C 13 59.903 0.4 . 1 . . . . . . . . 4445 1 406 . 1 1 44 44 SER HB2 H 1 3.833 0.04 . 1 . . . . . . . . 4445 1 407 . 1 1 45 45 ILE N N 15 121.718 0.1 . 1 . . . . . . . . 4445 1 408 . 1 1 45 45 ILE H H 1 6.835 0.04 . 1 . . . . . . . . 4445 1 409 . 1 1 45 45 ILE CA C 13 60.708 0.4 . 1 . . . . . . . . 4445 1 410 . 1 1 45 45 ILE HA H 1 3.779 0.04 . 1 . . . . . . . . 4445 1 411 . 1 1 45 45 ILE CB C 13 34.551 0.4 . 1 . . . . . . . . 4445 1 412 . 1 1 45 45 ILE HB H 1 1.802 0.04 . 1 . . . . . . . . 4445 1 413 . 1 1 45 45 ILE HG21 H 1 0.894 0.04 . 1 . . . . . . . . 4445 1 414 . 1 1 45 45 ILE HG22 H 1 0.894 0.04 . 1 . . . . . . . . 4445 1 415 . 1 1 45 45 ILE HG23 H 1 0.894 0.04 . 1 . . . . . . . . 4445 1 416 . 1 1 45 45 ILE CG2 C 13 16.023 0.4 . 1 . . . . . . . . 4445 1 417 . 1 1 45 45 ILE CG1 C 13 25.832 0.4 . 1 . . . . . . . . 4445 1 418 . 1 1 45 45 ILE HG12 H 1 1.326 0.04 . 1 . . . . . . . . 4445 1 419 . 1 1 45 45 ILE HG13 H 1 1.184 0.04 . 1 . . . . . . . . 4445 1 420 . 1 1 45 45 ILE HD11 H 1 0.628 0.04 . 1 . . . . . . . . 4445 1 421 . 1 1 45 45 ILE HD12 H 1 0.628 0.04 . 1 . . . . . . . . 4445 1 422 . 1 1 45 45 ILE HD13 H 1 0.628 0.04 . 1 . . . . . . . . 4445 1 423 . 1 1 45 45 ILE CD1 C 13 8.938 0.4 . 1 . . . . . . . . 4445 1 424 . 1 1 46 46 LEU N N 15 121.906 0.1 . 1 . . . . . . . . 4445 1 425 . 1 1 46 46 LEU H H 1 8.013 0.04 . 1 . . . . . . . . 4445 1 426 . 1 1 46 46 LEU CA C 13 56.348 0.4 . 1 . . . . . . . . 4445 1 427 . 1 1 46 46 LEU HA H 1 3.961 0.04 . 1 . . . . . . . . 4445 1 428 . 1 1 46 46 LEU CB C 13 40.000 0.4 . 1 . . . . . . . . 4445 1 429 . 1 1 46 46 LEU HB2 H 1 2.394 0.04 . 1 . . . . . . . . 4445 1 430 . 1 1 46 46 LEU HB3 H 1 1.238 0.04 . 1 . . . . . . . . 4445 1 431 . 1 1 46 46 LEU CG C 13 24.520 0.4 . 1 . . . . . . . . 4445 1 432 . 1 1 46 46 LEU HG H 1 1.500 0.04 . 1 . . . . . . . . 4445 1 433 . 1 1 46 46 LEU HD11 H 1 0.933 0.04 . 1 . . . . . . . . 4445 1 434 . 1 1 46 46 LEU HD12 H 1 0.933 0.04 . 1 . . . . . . . . 4445 1 435 . 1 1 46 46 LEU HD13 H 1 0.933 0.04 . 1 . . . . . . . . 4445 1 436 . 1 1 46 46 LEU HD21 H 1 0.631 0.04 . 1 . . . . . . . . 4445 1 437 . 1 1 46 46 LEU HD22 H 1 0.631 0.04 . 1 . . . . . . . . 4445 1 438 . 1 1 46 46 LEU HD23 H 1 0.631 0.04 . 1 . . . . . . . . 4445 1 439 . 1 1 46 46 LEU CD1 C 13 23.652 0.4 . 1 . . . . . . . . 4445 1 440 . 1 1 46 46 LEU CD2 C 13 20.927 0.4 . 1 . . . . . . . . 4445 1 441 . 1 1 47 47 LYS N N 15 117.306 0.1 . 1 . . . . . . . . 4445 1 442 . 1 1 47 47 LYS H H 1 8.429 0.04 . 1 . . . . . . . . 4445 1 443 . 1 1 47 47 LYS CA C 13 58.347 0.4 . 1 . . . . . . . . 4445 1 444 . 1 1 47 47 LYS HA H 1 3.756 0.04 . 1 . . . . . . . . 4445 1 445 . 1 1 47 47 LYS CB C 13 30.021 0.4 . 1 . . . . . . . . 4445 1 446 . 1 1 47 47 LYS HB2 H 1 1.671 0.04 . 1 . . . . . . . . 4445 1 447 . 1 1 47 47 LYS HB3 H 1 1.454 0.04 . 1 . . . . . . . . 4445 1 448 . 1 1 47 47 LYS CG C 13 24.187 0.4 . 1 . . . . . . . . 4445 1 449 . 1 1 47 47 LYS HG2 H 1 1.298 0.04 . 1 . . . . . . . . 4445 1 450 . 1 1 47 47 LYS HG3 H 1 0.760 0.04 . 1 . . . . . . . . 4445 1 451 . 1 1 47 47 LYS CD C 13 26.941 0.4 . 1 . . . . . . . . 4445 1 452 . 1 1 47 47 LYS HD2 H 1 1.238 0.04 . 1 . . . . . . . . 4445 1 453 . 1 1 47 47 LYS CE C 13 39.455 0.4 . 1 . . . . . . . . 4445 1 454 . 1 1 47 47 LYS HE2 H 1 2.479 0.04 . 1 . . . . . . . . 4445 1 455 . 1 1 47 47 LYS HE3 H 1 2.367 0.04 . 1 . . . . . . . . 4445 1 456 . 1 1 48 48 LYS N N 15 119.299 0.1 . 1 . . . . . . . . 4445 1 457 . 1 1 48 48 LYS H H 1 7.178 0.04 . 1 . . . . . . . . 4445 1 458 . 1 1 48 48 LYS CA C 13 57.073 0.4 . 1 . . . . . . . . 4445 1 459 . 1 1 48 48 LYS HA H 1 4.102 0.04 . 1 . . . . . . . . 4445 1 460 . 1 1 48 48 LYS CB C 13 30.878 0.4 . 1 . . . . . . . . 4445 1 461 . 1 1 48 48 LYS HB2 H 1 1.842 0.04 . 1 . . . . . . . . 4445 1 462 . 1 1 48 48 LYS HB3 H 1 1.775 0.04 . 1 . . . . . . . . 4445 1 463 . 1 1 48 48 LYS CG C 13 23.454 0.4 . 1 . . . . . . . . 4445 1 464 . 1 1 48 48 LYS HG2 H 1 1.665 0.04 . 1 . . . . . . . . 4445 1 465 . 1 1 48 48 LYS HG3 H 1 1.404 0.04 . 1 . . . . . . . . 4445 1 466 . 1 1 48 48 LYS CD C 13 27.385 0.4 . 1 . . . . . . . . 4445 1 467 . 1 1 48 48 LYS HD2 H 1 1.665 0.04 . 1 . . . . . . . . 4445 1 468 . 1 1 48 48 LYS CE C 13 39.455 0.4 . 1 . . . . . . . . 4445 1 469 . 1 1 48 48 LYS HE2 H 1 2.838 0.04 . 1 . . . . . . . . 4445 1 470 . 1 1 49 49 MET N N 15 118.673 0.1 . 1 . . . . . . . . 4445 1 471 . 1 1 49 49 MET H H 1 9.034 0.04 . 1 . . . . . . . . 4445 1 472 . 1 1 49 49 MET CA C 13 57.711 0.4 . 1 . . . . . . . . 4445 1 473 . 1 1 49 49 MET HA H 1 3.449 0.04 . 1 . . . . . . . . 4445 1 474 . 1 1 49 49 MET CB C 13 30.736 0.4 . 1 . . . . . . . . 4445 1 475 . 1 1 49 49 MET HB2 H 1 2.518 0.04 . 1 . . . . . . . . 4445 1 476 . 1 1 49 49 MET HB3 H 1 2.007 0.04 . 1 . . . . . . . . 4445 1 477 . 1 1 49 49 MET CG C 13 32.371 0.4 . 1 . . . . . . . . 4445 1 478 . 1 1 49 49 MET HG2 H 1 2.279 0.04 . 1 . . . . . . . . 4445 1 479 . 1 1 49 49 MET HG3 H 1 1.889 0.04 . 1 . . . . . . . . 4445 1 480 . 1 1 49 49 MET HE1 H 1 1.407 0.04 . 1 . . . . . . . . 4445 1 481 . 1 1 49 49 MET HE2 H 1 1.407 0.04 . 1 . . . . . . . . 4445 1 482 . 1 1 49 49 MET HE3 H 1 1.407 0.04 . 1 . . . . . . . . 4445 1 483 . 1 1 49 49 MET CE C 13 13.843 0.4 . 1 . . . . . . . . 4445 1 484 . 1 1 50 50 ALA N N 15 119.216 0.1 . 1 . . . . . . . . 4445 1 485 . 1 1 50 50 ALA H H 1 8.099 0.04 . 1 . . . . . . . . 4445 1 486 . 1 1 50 50 ALA CA C 13 51.948 0.4 . 1 . . . . . . . . 4445 1 487 . 1 1 50 50 ALA HA H 1 3.798 0.04 . 1 . . . . . . . . 4445 1 488 . 1 1 50 50 ALA HB1 H 1 1.483 0.04 . 1 . . . . . . . . 4445 1 489 . 1 1 50 50 ALA HB2 H 1 1.483 0.04 . 1 . . . . . . . . 4445 1 490 . 1 1 50 50 ALA HB3 H 1 1.483 0.04 . 1 . . . . . . . . 4445 1 491 . 1 1 50 50 ALA CB C 13 15.478 0.4 . 1 . . . . . . . . 4445 1 492 . 1 1 51 51 ALA N N 15 117.047 0.1 . 1 . . . . . . . . 4445 1 493 . 1 1 51 51 ALA H H 1 7.165 0.04 . 1 . . . . . . . . 4445 1 494 . 1 1 51 51 ALA CA C 13 51.989 0.4 . 1 . . . . . . . . 4445 1 495 . 1 1 51 51 ALA HA H 1 4.056 0.04 . 1 . . . . . . . . 4445 1 496 . 1 1 51 51 ALA HB1 H 1 1.433 0.04 . 1 . . . . . . . . 4445 1 497 . 1 1 51 51 ALA HB2 H 1 1.433 0.04 . 1 . . . . . . . . 4445 1 498 . 1 1 51 51 ALA HB3 H 1 1.433 0.04 . 1 . . . . . . . . 4445 1 499 . 1 1 51 51 ALA CB C 13 16.568 0.4 . 1 . . . . . . . . 4445 1 500 . 1 1 52 52 ILE N N 15 114.695 0.1 . 1 . . . . . . . . 4445 1 501 . 1 1 52 52 ILE H H 1 7.842 0.04 . 1 . . . . . . . . 4445 1 502 . 1 1 52 52 ILE CA C 13 59.941 0.4 . 1 . . . . . . . . 4445 1 503 . 1 1 52 52 ILE HA H 1 3.867 0.04 . 1 . . . . . . . . 4445 1 504 . 1 1 52 52 ILE CB C 13 37.275 0.4 . 1 . . . . . . . . 4445 1 505 . 1 1 52 52 ILE HB H 1 1.547 0.04 . 1 . . . . . . . . 4445 1 506 . 1 1 52 52 ILE HG21 H 1 0.599 0.04 . 1 . . . . . . . . 4445 1 507 . 1 1 52 52 ILE HG22 H 1 0.599 0.04 . 1 . . . . . . . . 4445 1 508 . 1 1 52 52 ILE HG23 H 1 0.599 0.04 . 1 . . . . . . . . 4445 1 509 . 1 1 52 52 ILE CG2 C 13 14.933 0.4 . 1 . . . . . . . . 4445 1 510 . 1 1 52 52 ILE CG1 C 13 25.832 0.4 . 1 . . . . . . . . 4445 1 511 . 1 1 52 52 ILE HG12 H 1 1.288 0.04 . 1 . . . . . . . . 4445 1 512 . 1 1 52 52 ILE HG13 H 1 1.125 0.04 . 1 . . . . . . . . 4445 1 513 . 1 1 52 52 ILE HD11 H 1 0.617 0.04 . 1 . . . . . . . . 4445 1 514 . 1 1 52 52 ILE HD12 H 1 0.617 0.04 . 1 . . . . . . . . 4445 1 515 . 1 1 52 52 ILE HD13 H 1 0.617 0.04 . 1 . . . . . . . . 4445 1 516 . 1 1 52 52 ILE CD1 C 13 10.352 0.4 . 1 . . . . . . . . 4445 1 517 . 1 1 53 53 LEU N N 15 115.441 0.1 . 1 . . . . . . . . 4445 1 518 . 1 1 53 53 LEU H H 1 8.418 0.04 . 1 . . . . . . . . 4445 1 519 . 1 1 53 53 LEU CA C 13 52.312 0.4 . 1 . . . . . . . . 4445 1 520 . 1 1 53 53 LEU HA H 1 3.776 0.04 . 1 . . . . . . . . 4445 1 521 . 1 1 53 53 LEU CB C 13 37.275 0.4 . 1 . . . . . . . . 4445 1 522 . 1 1 53 53 LEU HB2 H 1 1.933 0.04 . 1 . . . . . . . . 4445 1 523 . 1 1 53 53 LEU HB3 H 1 1.102 0.04 . 1 . . . . . . . . 4445 1 524 . 1 1 53 53 LEU CG C 13 23.430 0.4 . 1 . . . . . . . . 4445 1 525 . 1 1 53 53 LEU HG H 1 0.735 0.04 . 1 . . . . . . . . 4445 1 526 . 1 1 53 53 LEU HD11 H 1 0.718 0.04 . 1 . . . . . . . . 4445 1 527 . 1 1 53 53 LEU HD12 H 1 0.718 0.04 . 1 . . . . . . . . 4445 1 528 . 1 1 53 53 LEU HD13 H 1 0.718 0.04 . 1 . . . . . . . . 4445 1 529 . 1 1 53 53 LEU HD21 H 1 0.856 0.04 . 1 . . . . . . . . 4445 1 530 . 1 1 53 53 LEU HD22 H 1 0.856 0.04 . 1 . . . . . . . . 4445 1 531 . 1 1 53 53 LEU HD23 H 1 0.856 0.04 . 1 . . . . . . . . 4445 1 532 . 1 1 53 53 LEU CD1 C 13 23.430 0.4 . 1 . . . . . . . . 4445 1 533 . 1 1 53 53 LEU CD2 C 13 21.251 0.4 . 1 . . . . . . . . 4445 1 534 . 1 1 54 54 PRO CD C 13 47.629 0.4 . 1 . . . . . . . . 4445 1 535 . 1 1 54 54 PRO CA C 13 59.618 0.4 . 1 . . . . . . . . 4445 1 536 . 1 1 54 54 PRO HA H 1 4.004 0.04 . 1 . . . . . . . . 4445 1 537 . 1 1 54 54 PRO CB C 13 29.374 0.4 . 1 . . . . . . . . 4445 1 538 . 1 1 54 54 PRO HB2 H 1 1.280 0.04 . 1 . . . . . . . . 4445 1 539 . 1 1 54 54 PRO HB3 H 1 1.064 0.04 . 1 . . . . . . . . 4445 1 540 . 1 1 54 54 PRO CG C 13 25.287 0.4 . 1 . . . . . . . . 4445 1 541 . 1 1 54 54 PRO HG2 H 1 1.846 0.04 . 1 . . . . . . . . 4445 1 542 . 1 1 54 54 PRO HG3 H 1 1.265 0.04 . 1 . . . . . . . . 4445 1 543 . 1 1 54 54 PRO HD2 H 1 3.383 0.04 . 1 . . . . . . . . 4445 1 544 . 1 1 55 55 MET N N 15 117.798 0.1 . 1 . . . . . . . . 4445 1 545 . 1 1 55 55 MET H H 1 8.369 0.04 . 1 . . . . . . . . 4445 1 546 . 1 1 55 55 MET CA C 13 52.534 0.4 . 1 . . . . . . . . 4445 1 547 . 1 1 55 55 MET HA H 1 4.541 0.04 . 1 . . . . . . . . 4445 1 548 . 1 1 55 55 MET CB C 13 31.281 0.4 . 1 . . . . . . . . 4445 1 549 . 1 1 55 55 MET HB2 H 1 2.221 0.04 . 1 . . . . . . . . 4445 1 550 . 1 1 55 55 MET HB3 H 1 1.835 0.04 . 1 . . . . . . . . 4445 1 551 . 1 1 55 55 MET CG C 13 30.191 0.4 . 1 . . . . . . . . 4445 1 552 . 1 1 55 55 MET HG2 H 1 2.605 0.04 . 1 . . . . . . . . 4445 1 553 . 1 1 55 55 MET HG3 H 1 2.529 0.04 . 1 . . . . . . . . 4445 1 554 . 1 1 55 55 MET HE1 H 1 2.061 0.04 . 1 . . . . . . . . 4445 1 555 . 1 1 55 55 MET HE2 H 1 2.061 0.04 . 1 . . . . . . . . 4445 1 556 . 1 1 55 55 MET HE3 H 1 2.061 0.04 . 1 . . . . . . . . 4445 1 557 . 1 1 55 55 MET CE C 13 13.843 0.4 . 1 . . . . . . . . 4445 1 558 . 1 1 56 56 ASN N N 15 112.457 0.1 . 1 . . . . . . . . 4445 1 559 . 1 1 56 56 ASN H H 1 7.493 0.04 . 1 . . . . . . . . 4445 1 560 . 1 1 56 56 ASN CA C 13 49.264 0.4 . 1 . . . . . . . . 4445 1 561 . 1 1 56 56 ASN HA H 1 4.883 0.04 . 1 . . . . . . . . 4445 1 562 . 1 1 56 56 ASN CB C 13 37.820 0.4 . 1 . . . . . . . . 4445 1 563 . 1 1 56 56 ASN HB2 H 1 3.095 0.04 . 1 . . . . . . . . 4445 1 564 . 1 1 56 56 ASN HB3 H 1 3.039 0.04 . 1 . . . . . . . . 4445 1 565 . 1 1 56 56 ASN ND2 N 15 113.825 0.1 . 1 . . . . . . . . 4445 1 566 . 1 1 56 56 ASN HD21 H 1 7.610 0.04 . 1 . . . . . . . . 4445 1 567 . 1 1 56 56 ASN HD22 H 1 6.821 0.04 . 1 . . . . . . . . 4445 1 568 . 1 1 57 57 ASP CA C 13 56.348 0.4 . 1 . . . . . . . . 4445 1 569 . 1 1 57 57 ASP HA H 1 4.385 0.04 . 1 . . . . . . . . 4445 1 570 . 1 1 57 57 ASP CB C 13 38.144 0.4 . 1 . . . . . . . . 4445 1 571 . 1 1 57 57 ASP HB2 H 1 2.713 0.04 . 1 . . . . . . . . 4445 1 572 . 1 1 57 57 ASP HB3 H 1 2.616 0.04 . 1 . . . . . . . . 4445 1 573 . 1 1 58 58 SER N N 15 117.306 0.1 . 1 . . . . . . . . 4445 1 574 . 1 1 58 58 SER H H 1 8.580 0.04 . 1 . . . . . . . . 4445 1 575 . 1 1 58 58 SER CA C 13 59.524 0.4 . 1 . . . . . . . . 4445 1 576 . 1 1 58 58 SER HA H 1 4.186 0.04 . 1 . . . . . . . . 4445 1 577 . 1 1 58 58 SER CB C 13 60.486 0.4 . 1 . . . . . . . . 4445 1 578 . 1 1 58 58 SER HB2 H 1 3.853 0.04 . 1 . . . . . . . . 4445 1 579 . 1 1 58 58 SER HB3 H 1 3.804 0.04 . 1 . . . . . . . . 4445 1 580 . 1 1 59 59 ALA N N 15 123.971 0.1 . 1 . . . . . . . . 4445 1 581 . 1 1 59 59 ALA H H 1 8.143 0.04 . 1 . . . . . . . . 4445 1 582 . 1 1 59 59 ALA CA C 13 51.976 0.4 . 1 . . . . . . . . 4445 1 583 . 1 1 59 59 ALA HA H 1 4.226 0.04 . 1 . . . . . . . . 4445 1 584 . 1 1 59 59 ALA HB1 H 1 1.330 0.04 . 1 . . . . . . . . 4445 1 585 . 1 1 59 59 ALA HB2 H 1 1.330 0.04 . 1 . . . . . . . . 4445 1 586 . 1 1 59 59 ALA HB3 H 1 1.330 0.04 . 1 . . . . . . . . 4445 1 587 . 1 1 59 59 ALA CB C 13 17.113 0.4 . 1 . . . . . . . . 4445 1 588 . 1 1 60 60 PHE N N 15 119.549 0.1 . 1 . . . . . . . . 4445 1 589 . 1 1 60 60 PHE H H 1 8.234 0.04 . 1 . . . . . . . . 4445 1 590 . 1 1 60 60 PHE CA C 13 59.618 0.4 . 1 . . . . . . . . 4445 1 591 . 1 1 60 60 PHE HA H 1 3.665 0.04 . 1 . . . . . . . . 4445 1 592 . 1 1 60 60 PHE CB C 13 36.186 0.4 . 1 . . . . . . . . 4445 1 593 . 1 1 60 60 PHE HB2 H 1 2.752 0.04 . 1 . . . . . . . . 4445 1 594 . 1 1 60 60 PHE HB3 H 1 2.521 0.04 . 1 . . . . . . . . 4445 1 595 . 1 1 60 60 PHE CD1 C 13 129.748 0.4 . 1 . . . . . . . . 4445 1 596 . 1 1 60 60 PHE HD1 H 1 6.610 0.04 . 1 . . . . . . . . 4445 1 597 . 1 1 60 60 PHE CE1 C 13 128.009 0.4 . 1 . . . . . . . . 4445 1 598 . 1 1 60 60 PHE HE1 H 1 6.752 0.04 . 1 . . . . . . . . 4445 1 599 . 1 1 60 60 PHE CZ C 13 127.191 0.4 . 1 . . . . . . . . 4445 1 600 . 1 1 60 60 PHE HZ H 1 6.835 0.04 . 1 . . . . . . . . 4445 1 601 . 1 1 61 61 ALA N N 15 120.968 0.1 . 1 . . . . . . . . 4445 1 602 . 1 1 61 61 ALA H H 1 7.845 0.04 . 1 . . . . . . . . 4445 1 603 . 1 1 61 61 ALA CA C 13 52.243 0.4 . 1 . . . . . . . . 4445 1 604 . 1 1 61 61 ALA HA H 1 4.225 0.04 . 1 . . . . . . . . 4445 1 605 . 1 1 61 61 ALA HB1 H 1 1.519 0.04 . 1 . . . . . . . . 4445 1 606 . 1 1 61 61 ALA HB2 H 1 1.519 0.04 . 1 . . . . . . . . 4445 1 607 . 1 1 61 61 ALA HB3 H 1 1.519 0.04 . 1 . . . . . . . . 4445 1 608 . 1 1 61 61 ALA CB C 13 15.478 0.4 . 1 . . . . . . . . 4445 1 609 . 1 1 62 62 THR N N 15 108.106 0.1 . 1 . . . . . . . . 4445 1 610 . 1 1 62 62 THR H H 1 7.362 0.04 . 1 . . . . . . . . 4445 1 611 . 1 1 62 62 THR CA C 13 61.576 0.4 . 1 . . . . . . . . 4445 1 612 . 1 1 62 62 THR HA H 1 4.188 0.04 . 1 . . . . . . . . 4445 1 613 . 1 1 62 62 THR CB C 13 67.247 0.4 . 1 . . . . . . . . 4445 1 614 . 1 1 62 62 THR HB H 1 4.281 0.04 . 1 . . . . . . . . 4445 1 615 . 1 1 62 62 THR HG21 H 1 1.287 0.04 . 1 . . . . . . . . 4445 1 616 . 1 1 62 62 THR HG22 H 1 1.287 0.04 . 1 . . . . . . . . 4445 1 617 . 1 1 62 62 THR HG23 H 1 1.287 0.04 . 1 . . . . . . . . 4445 1 618 . 1 1 62 62 THR CG2 C 13 19.292 0.4 . 1 . . . . . . . . 4445 1 619 . 1 1 63 63 LEU N N 15 119.917 0.1 . 1 . . . . . . . . 4445 1 620 . 1 1 63 63 LEU H H 1 7.393 0.04 . 1 . . . . . . . . 4445 1 621 . 1 1 63 63 LEU CA C 13 54.714 0.4 . 1 . . . . . . . . 4445 1 622 . 1 1 63 63 LEU HA H 1 3.890 0.04 . 1 . . . . . . . . 4445 1 623 . 1 1 63 63 LEU CB C 13 38.365 0.4 . 1 . . . . . . . . 4445 1 624 . 1 1 63 63 LEU HB2 H 1 1.625 0.04 . 1 . . . . . . . . 4445 1 625 . 1 1 63 63 LEU HB3 H 1 1.388 0.04 . 1 . . . . . . . . 4445 1 626 . 1 1 63 63 LEU CG C 13 25.287 0.4 . 1 . . . . . . . . 4445 1 627 . 1 1 63 63 LEU HG H 1 1.673 0.04 . 1 . . . . . . . . 4445 1 628 . 1 1 63 63 LEU HD11 H 1 0.545 0.04 . 1 . . . . . . . . 4445 1 629 . 1 1 63 63 LEU HD12 H 1 0.545 0.04 . 1 . . . . . . . . 4445 1 630 . 1 1 63 63 LEU HD13 H 1 0.545 0.04 . 1 . . . . . . . . 4445 1 631 . 1 1 63 63 LEU HD21 H 1 0.545 0.04 . 1 . . . . . . . . 4445 1 632 . 1 1 63 63 LEU HD22 H 1 0.545 0.04 . 1 . . . . . . . . 4445 1 633 . 1 1 63 63 LEU HD23 H 1 0.545 0.04 . 1 . . . . . . . . 4445 1 634 . 1 1 63 63 LEU CD1 C 13 24.197 0.4 . 1 . . . . . . . . 4445 1 635 . 1 1 63 63 LEU CD2 C 13 22.017 0.4 . 1 . . . . . . . . 4445 1 636 . 1 1 64 64 GLY N N 15 104.003 0.1 . 1 . . . . . . . . 4445 1 637 . 1 1 64 64 GLY H H 1 7.231 0.04 . 1 . . . . . . . . 4445 1 638 . 1 1 64 64 GLY CA C 13 41.958 0.4 . 1 . . . . . . . . 4445 1 639 . 1 1 64 64 GLY HA3 H 1 4.186 0.04 . 1 . . . . . . . . 4445 1 640 . 1 1 64 64 GLY HA2 H 1 3.649 0.04 . 1 . . . . . . . . 4445 1 641 . 1 1 65 65 THR N N 15 116.808 0.1 . 1 . . . . . . . . 4445 1 642 . 1 1 65 65 THR H H 1 8.360 0.04 . 1 . . . . . . . . 4445 1 643 . 1 1 65 65 THR CA C 13 61.031 0.4 . 1 . . . . . . . . 4445 1 644 . 1 1 65 65 THR HA H 1 4.188 0.04 . 1 . . . . . . . . 4445 1 645 . 1 1 65 65 THR CB C 13 66.157 0.4 . 1 . . . . . . . . 4445 1 646 . 1 1 65 65 THR HB H 1 3.972 0.04 . 1 . . . . . . . . 4445 1 647 . 1 1 65 65 THR HG21 H 1 1.110 0.04 . 1 . . . . . . . . 4445 1 648 . 1 1 65 65 THR HG22 H 1 1.110 0.04 . 1 . . . . . . . . 4445 1 649 . 1 1 65 65 THR HG23 H 1 1.110 0.04 . 1 . . . . . . . . 4445 1 650 . 1 1 65 65 THR CG2 C 13 19.837 0.4 . 1 . . . . . . . . 4445 1 651 . 1 1 66 66 VAL N N 15 123.522 0.1 . 1 . . . . . . . . 4445 1 652 . 1 1 66 66 VAL H H 1 8.225 0.04 . 1 . . . . . . . . 4445 1 653 . 1 1 66 66 VAL CA C 13 57.786 0.4 . 1 . . . . . . . . 4445 1 654 . 1 1 66 66 VAL HA H 1 4.427 0.04 . 1 . . . . . . . . 4445 1 655 . 1 1 66 66 VAL CB C 13 33.188 0.4 . 1 . . . . . . . . 4445 1 656 . 1 1 66 66 VAL HB H 1 2.108 0.04 . 1 . . . . . . . . 4445 1 657 . 1 1 66 66 VAL HG11 H 1 0.928 0.04 . 1 . . . . . . . . 4445 1 658 . 1 1 66 66 VAL HG12 H 1 0.928 0.04 . 1 . . . . . . . . 4445 1 659 . 1 1 66 66 VAL HG13 H 1 0.928 0.04 . 1 . . . . . . . . 4445 1 660 . 1 1 66 66 VAL HG21 H 1 0.821 0.04 . 1 . . . . . . . . 4445 1 661 . 1 1 66 66 VAL HG22 H 1 0.821 0.04 . 1 . . . . . . . . 4445 1 662 . 1 1 66 66 VAL HG23 H 1 0.821 0.04 . 1 . . . . . . . . 4445 1 663 . 1 1 66 66 VAL CG1 C 13 19.837 0.4 . 1 . . . . . . . . 4445 1 664 . 1 1 66 66 VAL CG2 C 13 17.658 0.4 . 1 . . . . . . . . 4445 1 665 . 1 1 67 67 GLU N N 15 123.646 0.1 . 1 . . . . . . . . 4445 1 666 . 1 1 67 67 GLU H H 1 8.940 0.04 . 1 . . . . . . . . 4445 1 667 . 1 1 67 67 GLU CA C 13 55.167 0.4 . 1 . . . . . . . . 4445 1 668 . 1 1 67 67 GLU HA H 1 4.184 0.04 . 1 . . . . . . . . 4445 1 669 . 1 1 67 67 GLU CB C 13 28.011 0.4 . 1 . . . . . . . . 4445 1 670 . 1 1 67 67 GLU HB2 H 1 2.109 0.04 . 1 . . . . . . . . 4445 1 671 . 1 1 67 67 GLU HB3 H 1 1.976 0.04 . 1 . . . . . . . . 4445 1 672 . 1 1 67 67 GLU CG C 13 35.096 0.4 . 1 . . . . . . . . 4445 1 673 . 1 1 67 67 GLU HG2 H 1 2.366 0.04 . 1 . . . . . . . . 4445 1 674 . 1 1 68 68 ASP N N 15 124.144 0.1 . 1 . . . . . . . . 4445 1 675 . 1 1 68 68 ASP H H 1 8.901 0.04 . 1 . . . . . . . . 4445 1 676 . 1 1 68 68 ASP CA C 13 56.132 0.4 . 1 . . . . . . . . 4445 1 677 . 1 1 68 68 ASP HA H 1 4.171 0.04 . 1 . . . . . . . . 4445 1 678 . 1 1 68 68 ASP CB C 13 39.183 0.4 . 1 . . . . . . . . 4445 1 679 . 1 1 68 68 ASP HB2 H 1 2.629 0.04 . 1 . . . . . . . . 4445 1 680 . 1 1 68 68 ASP HB3 H 1 2.453 0.04 . 1 . . . . . . . . 4445 1 681 . 1 1 69 69 LYS N N 15 114.695 0.1 . 1 . . . . . . . . 4445 1 682 . 1 1 69 69 LYS H H 1 8.486 0.04 . 1 . . . . . . . . 4445 1 683 . 1 1 69 69 LYS CA C 13 56.411 0.4 . 1 . . . . . . . . 4445 1 684 . 1 1 69 69 LYS HA H 1 3.753 0.04 . 1 . . . . . . . . 4445 1 685 . 1 1 69 69 LYS CB C 13 29.101 0.4 . 1 . . . . . . . . 4445 1 686 . 1 1 69 69 LYS HB2 H 1 1.436 0.04 . 1 . . . . . . . . 4445 1 687 . 1 1 69 69 LYS HB3 H 1 1.230 0.04 . 1 . . . . . . . . 4445 1 688 . 1 1 69 69 LYS CG C 13 20.382 0.4 . 1 . . . . . . . . 4445 1 689 . 1 1 69 69 LYS HG2 H 1 0.466 0.04 . 1 . . . . . . . . 4445 1 690 . 1 1 69 69 LYS HG3 H 1 0.198 0.04 . 1 . . . . . . . . 4445 1 691 . 1 1 69 69 LYS CD C 13 26.922 0.4 . 1 . . . . . . . . 4445 1 692 . 1 1 69 69 LYS HD2 H 1 1.238 0.04 . 1 . . . . . . . . 4445 1 693 . 1 1 69 69 LYS CE C 13 38.910 0.4 . 1 . . . . . . . . 4445 1 694 . 1 1 69 69 LYS HE2 H 1 2.500 0.04 . 1 . . . . . . . . 4445 1 695 . 1 1 70 70 TYR N N 15 115.814 0.1 . 1 . . . . . . . . 4445 1 696 . 1 1 70 70 TYR H H 1 6.823 0.04 . 1 . . . . . . . . 4445 1 697 . 1 1 70 70 TYR CA C 13 56.893 0.4 . 1 . . . . . . . . 4445 1 698 . 1 1 70 70 TYR HA H 1 4.358 0.04 . 1 . . . . . . . . 4445 1 699 . 1 1 70 70 TYR CB C 13 35.096 0.4 . 1 . . . . . . . . 4445 1 700 . 1 1 70 70 TYR HB2 H 1 3.144 0.04 . 1 . . . . . . . . 4445 1 701 . 1 1 70 70 TYR HB3 H 1 2.695 0.04 . 1 . . . . . . . . 4445 1 702 . 1 1 70 70 TYR CD1 C 13 130.461 0.4 . 1 . . . . . . . . 4445 1 703 . 1 1 70 70 TYR HD1 H 1 7.229 0.04 . 1 . . . . . . . . 4445 1 704 . 1 1 70 70 TYR CE1 C 13 116.565 0.4 . 1 . . . . . . . . 4445 1 705 . 1 1 70 70 TYR HE1 H 1 6.795 0.04 . 1 . . . . . . . . 4445 1 706 . 1 1 71 71 ARG N N 15 121.385 0.1 . 1 . . . . . . . . 4445 1 707 . 1 1 71 71 ARG H H 1 7.637 0.04 . 1 . . . . . . . . 4445 1 708 . 1 1 71 71 ARG CA C 13 56.893 0.4 . 1 . . . . . . . . 4445 1 709 . 1 1 71 71 ARG HA H 1 3.109 0.04 . 1 . . . . . . . . 4445 1 710 . 1 1 71 71 ARG CB C 13 27.075 0.4 . 1 . . . . . . . . 4445 1 711 . 1 1 71 71 ARG HB2 H 1 1.812 0.04 . 1 . . . . . . . . 4445 1 712 . 1 1 71 71 ARG HB3 H 1 1.756 0.04 . 1 . . . . . . . . 4445 1 713 . 1 1 71 71 ARG CG C 13 25.287 0.4 . 1 . . . . . . . . 4445 1 714 . 1 1 71 71 ARG HG2 H 1 1.625 0.04 . 1 . . . . . . . . 4445 1 715 . 1 1 71 71 ARG HG3 H 1 1.461 0.04 . 1 . . . . . . . . 4445 1 716 . 1 1 71 71 ARG CD C 13 41.158 0.4 . 1 . . . . . . . . 4445 1 717 . 1 1 71 71 ARG HD2 H 1 3.233 0.04 . 1 . . . . . . . . 4445 1 718 . 1 1 72 72 ARG N N 15 115.690 0.1 . 1 . . . . . . . . 4445 1 719 . 1 1 72 72 ARG H H 1 7.948 0.04 . 1 . . . . . . . . 4445 1 720 . 1 1 72 72 ARG CA C 13 56.184 0.4 . 1 . . . . . . . . 4445 1 721 . 1 1 72 72 ARG HA H 1 4.013 0.04 . 1 . . . . . . . . 4445 1 722 . 1 1 72 72 ARG CB C 13 28.149 0.4 . 1 . . . . . . . . 4445 1 723 . 1 1 72 72 ARG HB2 H 1 1.891 0.04 . 1 . . . . . . . . 4445 1 724 . 1 1 72 72 ARG HB3 H 1 1.680 0.04 . 1 . . . . . . . . 4445 1 725 . 1 1 72 72 ARG CG C 13 25.964 0.4 . 1 . . . . . . . . 4445 1 726 . 1 1 72 72 ARG HG2 H 1 1.680 0.04 . 1 . . . . . . . . 4445 1 727 . 1 1 72 72 ARG HG3 H 1 1.559 0.04 . 1 . . . . . . . . 4445 1 728 . 1 1 72 72 ARG CD C 13 41.336 0.4 . 1 . . . . . . . . 4445 1 729 . 1 1 72 72 ARG HD2 H 1 3.092 0.04 . 1 . . . . . . . . 4445 1 730 . 1 1 72 72 ARG HD3 H 1 3.028 0.04 . 1 . . . . . . . . 4445 1 731 . 1 1 73 73 ARG N N 15 116.187 0.1 . 1 . . . . . . . . 4445 1 732 . 1 1 73 73 ARG H H 1 7.334 0.04 . 1 . . . . . . . . 4445 1 733 . 1 1 73 73 ARG CA C 13 54.441 0.4 . 1 . . . . . . . . 4445 1 734 . 1 1 73 73 ARG HA H 1 4.550 0.04 . 1 . . . . . . . . 4445 1 735 . 1 1 73 73 ARG CB C 13 29.646 0.4 . 1 . . . . . . . . 4445 1 736 . 1 1 73 73 ARG HB2 H 1 2.105 0.04 . 1 . . . . . . . . 4445 1 737 . 1 1 73 73 ARG HB3 H 1 1.840 0.04 . 1 . . . . . . . . 4445 1 738 . 1 1 73 73 ARG CG C 13 25.559 0.4 . 1 . . . . . . . . 4445 1 739 . 1 1 73 73 ARG HG2 H 1 1.412 0.04 . 1 . . . . . . . . 4445 1 740 . 1 1 73 73 ARG HG3 H 1 1.234 0.04 . 1 . . . . . . . . 4445 1 741 . 1 1 73 73 ARG CD C 13 41.635 0.4 . 1 . . . . . . . . 4445 1 742 . 1 1 73 73 ARG HD2 H 1 2.527 0.04 . 1 . . . . . . . . 4445 1 743 . 1 1 73 73 ARG HD3 H 1 1.215 0.04 . 1 . . . . . . . . 4445 1 744 . 1 1 74 74 PHE N N 15 120.787 0.1 . 1 . . . . . . . . 4445 1 745 . 1 1 74 74 PHE H H 1 7.441 0.04 . 1 . . . . . . . . 4445 1 746 . 1 1 74 74 PHE CA C 13 57.166 0.4 . 1 . . . . . . . . 4445 1 747 . 1 1 74 74 PHE HA H 1 4.277 0.04 . 1 . . . . . . . . 4445 1 748 . 1 1 74 74 PHE CB C 13 35.096 0.4 . 1 . . . . . . . . 4445 1 749 . 1 1 74 74 PHE HB2 H 1 2.553 0.04 . 1 . . . . . . . . 4445 1 750 . 1 1 74 74 PHE HB3 H 1 2.509 0.04 . 1 . . . . . . . . 4445 1 751 . 1 1 74 74 PHE CD1 C 13 129.098 0.4 . 1 . . . . . . . . 4445 1 752 . 1 1 74 74 PHE HD1 H 1 6.786 0.04 . 1 . . . . . . . . 4445 1 753 . 1 1 74 74 PHE HE1 H 1 7.064 0.04 . 1 . . . . . . . . 4445 1 754 . 1 1 74 74 PHE CZ C 13 128.009 0.4 . 1 . . . . . . . . 4445 1 755 . 1 1 74 74 PHE HZ H 1 7.063 0.04 . 1 . . . . . . . . 4445 1 756 . 1 1 75 75 LYS N N 15 115.317 0.1 . 1 . . . . . . . . 4445 1 757 . 1 1 75 75 LYS H H 1 8.210 0.04 . 1 . . . . . . . . 4445 1 758 . 1 1 75 75 LYS CA C 13 56.348 0.4 . 1 . . . . . . . . 4445 1 759 . 1 1 75 75 LYS HA H 1 3.752 0.04 . 1 . . . . . . . . 4445 1 760 . 1 1 75 75 LYS CB C 13 28.556 0.4 . 1 . . . . . . . . 4445 1 761 . 1 1 75 75 LYS HB2 H 1 1.635 0.04 . 1 . . . . . . . . 4445 1 762 . 1 1 75 75 LYS CG C 13 20.382 0.4 . 1 . . . . . . . . 4445 1 763 . 1 1 75 75 LYS HG2 H 1 1.023 0.04 . 1 . . . . . . . . 4445 1 764 . 1 1 75 75 LYS HG3 H 1 0.345 0.04 . 1 . . . . . . . . 4445 1 765 . 1 1 75 75 LYS CD C 13 26.922 0.4 . 1 . . . . . . . . 4445 1 766 . 1 1 75 75 LYS HD2 H 1 1.411 0.04 . 1 . . . . . . . . 4445 1 767 . 1 1 75 75 LYS HD3 H 1 1.359 0.04 . 1 . . . . . . . . 4445 1 768 . 1 1 75 75 LYS CE C 13 39.455 0.4 . 1 . . . . . . . . 4445 1 769 . 1 1 75 75 LYS HE2 H 1 2.625 0.04 . 1 . . . . . . . . 4445 1 770 . 1 1 76 76 TYR N N 15 117.554 0.1 . 1 . . . . . . . . 4445 1 771 . 1 1 76 76 TYR H H 1 7.359 0.04 . 1 . . . . . . . . 4445 1 772 . 1 1 76 76 TYR CA C 13 57.711 0.4 . 1 . . . . . . . . 4445 1 773 . 1 1 76 76 TYR HA H 1 4.265 0.04 . 1 . . . . . . . . 4445 1 774 . 1 1 76 76 TYR CB C 13 36.186 0.4 . 1 . . . . . . . . 4445 1 775 . 1 1 76 76 TYR HB2 H 1 3.101 0.04 . 1 . . . . . . . . 4445 1 776 . 1 1 76 76 TYR HB3 H 1 2.715 0.04 . 1 . . . . . . . . 4445 1 777 . 1 1 76 76 TYR CD1 C 13 130.733 0.4 . 1 . . . . . . . . 4445 1 778 . 1 1 76 76 TYR HD1 H 1 7.486 0.04 . 1 . . . . . . . . 4445 1 779 . 1 1 76 76 TYR CE1 C 13 116.020 0.4 . 1 . . . . . . . . 4445 1 780 . 1 1 76 76 TYR HE1 H 1 6.969 0.04 . 1 . . . . . . . . 4445 1 781 . 1 1 77 77 PHE N N 15 115.441 0.1 . 1 . . . . . . . . 4445 1 782 . 1 1 77 77 PHE H H 1 8.426 0.04 . 1 . . . . . . . . 4445 1 783 . 1 1 77 77 PHE CA C 13 56.621 0.4 . 1 . . . . . . . . 4445 1 784 . 1 1 77 77 PHE HA H 1 4.207 0.04 . 1 . . . . . . . . 4445 1 785 . 1 1 77 77 PHE CB C 13 37.820 0.4 . 1 . . . . . . . . 4445 1 786 . 1 1 77 77 PHE HB2 H 1 3.117 0.04 . 1 . . . . . . . . 4445 1 787 . 1 1 77 77 PHE HB3 H 1 3.082 0.04 . 1 . . . . . . . . 4445 1 788 . 1 1 77 77 PHE CD1 C 13 130.733 0.4 . 1 . . . . . . . . 4445 1 789 . 1 1 77 77 PHE HD1 H 1 7.519 0.04 . 1 . . . . . . . . 4445 1 790 . 1 1 77 77 PHE CE1 C 13 129.371 0.4 . 1 . . . . . . . . 4445 1 791 . 1 1 77 77 PHE HE1 H 1 7.490 0.04 . 1 . . . . . . . . 4445 1 792 . 1 1 77 77 PHE CZ C 13 126.646 0.4 . 1 . . . . . . . . 4445 1 793 . 1 1 77 77 PHE HZ H 1 7.426 0.04 . 1 . . . . . . . . 4445 1 794 . 1 1 78 78 LYS N N 15 119.716 0.1 . 1 . . . . . . . . 4445 1 795 . 1 1 78 78 LYS H H 1 6.919 0.04 . 1 . . . . . . . . 4445 1 796 . 1 1 78 78 LYS CA C 13 59.073 0.4 . 1 . . . . . . . . 4445 1 797 . 1 1 78 78 LYS HA H 1 3.762 0.04 . 1 . . . . . . . . 4445 1 798 . 1 1 78 78 LYS CB C 13 30.566 0.4 . 1 . . . . . . . . 4445 1 799 . 1 1 78 78 LYS HB2 H 1 1.830 0.04 . 1 . . . . . . . . 4445 1 800 . 1 1 78 78 LYS HB3 H 1 1.711 0.04 . 1 . . . . . . . . 4445 1 801 . 1 1 78 78 LYS CG C 13 23.107 0.4 . 1 . . . . . . . . 4445 1 802 . 1 1 78 78 LYS HG2 H 1 1.488 0.04 . 1 . . . . . . . . 4445 1 803 . 1 1 78 78 LYS HG3 H 1 1.237 0.04 . 1 . . . . . . . . 4445 1 804 . 1 1 78 78 LYS CD C 13 27.208 0.4 . 1 . . . . . . . . 4445 1 805 . 1 1 78 78 LYS HD2 H 1 1.369 0.04 . 1 . . . . . . . . 4445 1 806 . 1 1 78 78 LYS HD3 H 1 1.226 0.04 . 1 . . . . . . . . 4445 1 807 . 1 1 78 78 LYS CE C 13 39.455 0.4 . 1 . . . . . . . . 4445 1 808 . 1 1 78 78 LYS HE2 H 1 2.789 0.04 . 1 . . . . . . . . 4445 1 809 . 1 1 79 79 ALA N N 15 122.154 0.1 . 1 . . . . . . . . 4445 1 810 . 1 1 79 79 ALA H H 1 8.774 0.04 . 1 . . . . . . . . 4445 1 811 . 1 1 79 79 ALA CA C 13 53.167 0.4 . 1 . . . . . . . . 4445 1 812 . 1 1 79 79 ALA HA H 1 4.130 0.04 . 1 . . . . . . . . 4445 1 813 . 1 1 79 79 ALA HB1 H 1 1.382 0.04 . 1 . . . . . . . . 4445 1 814 . 1 1 79 79 ALA HB2 H 1 1.382 0.04 . 1 . . . . . . . . 4445 1 815 . 1 1 79 79 ALA HB3 H 1 1.382 0.04 . 1 . . . . . . . . 4445 1 816 . 1 1 79 79 ALA CB C 13 14.933 0.4 . 1 . . . . . . . . 4445 1 817 . 1 1 80 80 THR N N 15 117.547 0.1 . 1 . . . . . . . . 4445 1 818 . 1 1 80 80 THR H H 1 8.091 0.04 . 1 . . . . . . . . 4445 1 819 . 1 1 80 80 THR CA C 13 65.067 0.4 . 1 . . . . . . . . 4445 1 820 . 1 1 80 80 THR HA H 1 3.955 0.04 . 1 . . . . . . . . 4445 1 821 . 1 1 80 80 THR CB C 13 65.612 0.4 . 1 . . . . . . . . 4445 1 822 . 1 1 80 80 THR HB H 1 3.971 0.04 . 1 . . . . . . . . 4445 1 823 . 1 1 80 80 THR HG21 H 1 1.173 0.04 . 1 . . . . . . . . 4445 1 824 . 1 1 80 80 THR HG22 H 1 1.173 0.04 . 1 . . . . . . . . 4445 1 825 . 1 1 80 80 THR HG23 H 1 1.173 0.04 . 1 . . . . . . . . 4445 1 826 . 1 1 80 80 THR CG2 C 13 18.747 0.4 . 1 . . . . . . . . 4445 1 827 . 1 1 81 81 ILE N N 15 121.906 0.1 . 1 . . . . . . . . 4445 1 828 . 1 1 81 81 ILE H H 1 8.471 0.04 . 1 . . . . . . . . 4445 1 829 . 1 1 81 81 ILE CA C 13 64.250 0.4 . 1 . . . . . . . . 4445 1 830 . 1 1 81 81 ILE HA H 1 3.451 0.04 . 1 . . . . . . . . 4445 1 831 . 1 1 81 81 ILE CB C 13 35.096 0.4 . 1 . . . . . . . . 4445 1 832 . 1 1 81 81 ILE HB H 1 1.848 0.04 . 1 . . . . . . . . 4445 1 833 . 1 1 81 81 ILE HG21 H 1 0.657 0.04 . 1 . . . . . . . . 4445 1 834 . 1 1 81 81 ILE HG22 H 1 0.657 0.04 . 1 . . . . . . . . 4445 1 835 . 1 1 81 81 ILE HG23 H 1 0.657 0.04 . 1 . . . . . . . . 4445 1 836 . 1 1 81 81 ILE CG2 C 13 14.933 0.4 . 1 . . . . . . . . 4445 1 837 . 1 1 81 81 ILE CG1 C 13 28.880 0.4 . 1 . . . . . . . . 4445 1 838 . 1 1 81 81 ILE HG12 H 1 1.889 0.04 . 1 . . . . . . . . 4445 1 839 . 1 1 81 81 ILE HG13 H 1 0.720 0.04 . 1 . . . . . . . . 4445 1 840 . 1 1 81 81 ILE HD11 H 1 0.975 0.04 . 1 . . . . . . . . 4445 1 841 . 1 1 81 81 ILE HD12 H 1 0.975 0.04 . 1 . . . . . . . . 4445 1 842 . 1 1 81 81 ILE HD13 H 1 0.975 0.04 . 1 . . . . . . . . 4445 1 843 . 1 1 81 81 ILE CD1 C 13 12.191 0.4 . 1 . . . . . . . . 4445 1 844 . 1 1 82 82 ALA N N 15 121.718 0.1 . 1 . . . . . . . . 4445 1 845 . 1 1 82 82 ALA H H 1 8.138 0.04 . 1 . . . . . . . . 4445 1 846 . 1 1 82 82 ALA CA C 13 53.079 0.4 . 1 . . . . . . . . 4445 1 847 . 1 1 82 82 ALA HA H 1 4.103 0.04 . 1 . . . . . . . . 4445 1 848 . 1 1 82 82 ALA HB1 H 1 1.482 0.04 . 1 . . . . . . . . 4445 1 849 . 1 1 82 82 ALA HB2 H 1 1.482 0.04 . 1 . . . . . . . . 4445 1 850 . 1 1 82 82 ALA HB3 H 1 1.482 0.04 . 1 . . . . . . . . 4445 1 851 . 1 1 82 82 ALA CB C 13 15.478 0.4 . 1 . . . . . . . . 4445 1 852 . 1 1 83 83 ASP N N 15 119.216 0.1 . 1 . . . . . . . . 4445 1 853 . 1 1 83 83 ASP H H 1 7.677 0.04 . 1 . . . . . . . . 4445 1 854 . 1 1 83 83 ASP CA C 13 55.495 0.4 . 1 . . . . . . . . 4445 1 855 . 1 1 83 83 ASP HA H 1 4.367 0.04 . 1 . . . . . . . . 4445 1 856 . 1 1 83 83 ASP CB C 13 39.183 0.4 . 1 . . . . . . . . 4445 1 857 . 1 1 83 83 ASP HB2 H 1 2.757 0.04 . 1 . . . . . . . . 4445 1 858 . 1 1 83 83 ASP HB3 H 1 2.701 0.04 . 1 . . . . . . . . 4445 1 859 . 1 1 84 84 LEU N N 15 119.299 0.1 . 1 . . . . . . . . 4445 1 860 . 1 1 84 84 LEU H H 1 8.388 0.04 . 1 . . . . . . . . 4445 1 861 . 1 1 84 84 LEU CA C 13 55.582 0.4 . 1 . . . . . . . . 4445 1 862 . 1 1 84 84 LEU HA H 1 4.002 0.04 . 1 . . . . . . . . 4445 1 863 . 1 1 84 84 LEU CB C 13 40.000 0.4 . 1 . . . . . . . . 4445 1 864 . 1 1 84 84 LEU HB2 H 1 2.015 0.04 . 1 . . . . . . . . 4445 1 865 . 1 1 84 84 LEU HB3 H 1 1.374 0.04 . 1 . . . . . . . . 4445 1 866 . 1 1 84 84 LEU CG C 13 24.742 0.4 . 1 . . . . . . . . 4445 1 867 . 1 1 84 84 LEU HG H 1 1.932 0.04 . 1 . . . . . . . . 4445 1 868 . 1 1 84 84 LEU HD11 H 1 0.857 0.04 . 1 . . . . . . . . 4445 1 869 . 1 1 84 84 LEU HD12 H 1 0.857 0.04 . 1 . . . . . . . . 4445 1 870 . 1 1 84 84 LEU HD13 H 1 0.857 0.04 . 1 . . . . . . . . 4445 1 871 . 1 1 84 84 LEU HD21 H 1 0.934 0.04 . 1 . . . . . . . . 4445 1 872 . 1 1 84 84 LEU HD22 H 1 0.934 0.04 . 1 . . . . . . . . 4445 1 873 . 1 1 84 84 LEU HD23 H 1 0.934 0.04 . 1 . . . . . . . . 4445 1 874 . 1 1 84 84 LEU CD1 C 13 24.742 0.4 . 1 . . . . . . . . 4445 1 875 . 1 1 84 84 LEU CD2 C 13 20.927 0.4 . 1 . . . . . . . . 4445 1 876 . 1 1 85 85 SER N N 15 116.046 0.1 . 1 . . . . . . . . 4445 1 877 . 1 1 85 85 SER H H 1 8.783 0.04 . 1 . . . . . . . . 4445 1 878 . 1 1 85 85 SER CA C 13 58.307 0.4 . 1 . . . . . . . . 4445 1 879 . 1 1 85 85 SER HA H 1 4.059 0.04 . 1 . . . . . . . . 4445 1 880 . 1 1 85 85 SER CB C 13 60.894 0.4 . 1 . . . . . . . . 4445 1 881 . 1 1 85 85 SER HB2 H 1 3.938 0.04 . 1 . . . . . . . . 4445 1 882 . 1 1 86 86 LYS N N 15 120.968 0.1 . 1 . . . . . . . . 4445 1 883 . 1 1 86 86 LYS H H 1 7.649 0.04 . 1 . . . . . . . . 4445 1 884 . 1 1 86 86 LYS CA C 13 56.148 0.4 . 1 . . . . . . . . 4445 1 885 . 1 1 86 86 LYS HA H 1 4.113 0.04 . 1 . . . . . . . . 4445 1 886 . 1 1 86 86 LYS CB C 13 29.750 0.4 . 1 . . . . . . . . 4445 1 887 . 1 1 86 86 LYS HB2 H 1 1.945 0.04 . 1 . . . . . . . . 4445 1 888 . 1 1 86 86 LYS CG C 13 22.562 0.4 . 1 . . . . . . . . 4445 1 889 . 1 1 86 86 LYS HG2 H 1 1.412 0.04 . 1 . . . . . . . . 4445 1 890 . 1 1 86 86 LYS CD C 13 26.377 0.4 . 1 . . . . . . . . 4445 1 891 . 1 1 86 86 LYS HD2 H 1 1.673 0.04 . 1 . . . . . . . . 4445 1 892 . 1 1 86 86 LYS CE C 13 39.825 0.4 . 1 . . . . . . . . 4445 1 893 . 1 1 86 86 LYS HE2 H 1 2.926 0.04 . 1 . . . . . . . . 4445 1 894 . 1 1 87 87 LYS N N 15 118.922 0.1 . 1 . . . . . . . . 4445 1 895 . 1 1 87 87 LYS H H 1 7.753 0.04 . 1 . . . . . . . . 4445 1 896 . 1 1 87 87 LYS CA C 13 55.857 0.4 . 1 . . . . . . . . 4445 1 897 . 1 1 87 87 LYS HA H 1 4.107 0.04 . 1 . . . . . . . . 4445 1 898 . 1 1 87 87 LYS CB C 13 30.149 0.4 . 1 . . . . . . . . 4445 1 899 . 1 1 87 87 LYS HB2 H 1 1.913 0.04 . 1 . . . . . . . . 4445 1 900 . 1 1 87 87 LYS HB3 H 1 1.415 0.04 . 1 . . . . . . . . 4445 1 901 . 1 1 87 87 LYS CG C 13 22.562 0.4 . 1 . . . . . . . . 4445 1 902 . 1 1 87 87 LYS HG2 H 1 1.541 0.04 . 1 . . . . . . . . 4445 1 903 . 1 1 87 87 LYS HG3 H 1 1.456 0.04 . 1 . . . . . . . . 4445 1 904 . 1 1 87 87 LYS CD C 13 26.922 0.4 . 1 . . . . . . . . 4445 1 905 . 1 1 87 87 LYS HD2 H 1 1.626 0.04 . 1 . . . . . . . . 4445 1 906 . 1 1 87 87 LYS HD3 H 1 1.399 0.04 . 1 . . . . . . . . 4445 1 907 . 1 1 87 87 LYS CE C 13 39.914 0.4 . 1 . . . . . . . . 4445 1 908 . 1 1 87 87 LYS HE2 H 1 2.922 0.04 . 1 . . . . . . . . 4445 1 909 . 1 1 88 88 ARG N N 15 119.967 0.1 . 1 . . . . . . . . 4445 1 910 . 1 1 88 88 ARG H H 1 7.871 0.04 . 1 . . . . . . . . 4445 1 911 . 1 1 88 88 ARG CA C 13 55.037 0.4 . 1 . . . . . . . . 4445 1 912 . 1 1 88 88 ARG HA H 1 4.128 0.04 . 1 . . . . . . . . 4445 1 913 . 1 1 88 88 ARG CB C 13 28.118 0.4 . 1 . . . . . . . . 4445 1 914 . 1 1 88 88 ARG HB2 H 1 1.906 0.04 . 1 . . . . . . . . 4445 1 915 . 1 1 88 88 ARG CG C 13 24.098 0.4 . 1 . . . . . . . . 4445 1 916 . 1 1 88 88 ARG HG2 H 1 1.626 0.04 . 1 . . . . . . . . 4445 1 917 . 1 1 88 88 ARG CD C 13 41.247 0.4 . 1 . . . . . . . . 4445 1 918 . 1 1 88 88 ARG HD2 H 1 3.186 0.04 . 1 . . . . . . . . 4445 1 919 . 1 1 88 88 ARG HD3 H 1 3.082 0.04 . 1 . . . . . . . . 4445 1 920 . 1 1 89 89 SER N N 15 114.446 0.1 . 1 . . . . . . . . 4445 1 921 . 1 1 89 89 SER H H 1 8.029 0.04 . 1 . . . . . . . . 4445 1 922 . 1 1 89 89 SER CA C 13 56.763 0.4 . 1 . . . . . . . . 4445 1 923 . 1 1 89 89 SER HA H 1 4.406 0.04 . 1 . . . . . . . . 4445 1 924 . 1 1 89 89 SER CB C 13 61.598 0.4 . 1 . . . . . . . . 4445 1 925 . 1 1 89 89 SER HB2 H 1 3.895 0.04 . 1 . . . . . . . . 4445 1 926 . 1 1 90 90 SER N N 15 116.880 0.1 . 1 . . . . . . . . 4445 1 927 . 1 1 90 90 SER H H 1 8.017 0.04 . 1 . . . . . . . . 4445 1 928 . 1 1 90 90 SER CA C 13 56.243 0.4 . 1 . . . . . . . . 4445 1 929 . 1 1 90 90 SER HA H 1 4.457 0.04 . 1 . . . . . . . . 4445 1 930 . 1 1 90 90 SER CB C 13 61.903 0.4 . 1 . . . . . . . . 4445 1 931 . 1 1 90 90 SER HB2 H 1 3.884 0.04 . 1 . . . . . . . . 4445 1 932 . 1 1 91 91 GLU N N 15 127.127 0.1 . 1 . . . . . . . . 4445 1 933 . 1 1 91 91 GLU H H 1 7.813 0.04 . 1 . . . . . . . . 4445 1 934 . 1 1 91 91 GLU CA C 13 52.857 0.4 . 1 . . . . . . . . 4445 1 935 . 1 1 91 91 GLU HA H 1 3.923 0.04 . 1 . . . . . . . . 4445 1 936 . 1 1 91 91 GLU CB C 13 28.880 0.4 . 1 . . . . . . . . 4445 1 937 . 1 1 91 91 GLU HB2 H 1 2.451 0.04 . 1 . . . . . . . . 4445 1 938 . 1 1 91 91 GLU HB3 H 1 2.388 0.04 . 1 . . . . . . . . 4445 1 939 . 1 1 91 91 GLU CG C 13 31.281 0.4 . 1 . . . . . . . . 4445 1 940 . 1 1 91 91 GLU HG2 H 1 1.977 0.04 . 1 . . . . . . . . 4445 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 4445 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions-1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4445 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 9 9 PRO HA H 1 4.299 0.04 . 1 . . . . . . . . 4445 2 2 . 1 1 10 10 MET H H 1 8.874 0.04 . 1 . . . . . . . . 4445 2 3 . 1 1 10 10 MET HA H 1 4.390 0.04 . 1 . . . . . . . . 4445 2 4 . 1 1 10 10 MET HB2 H 1 2.051 0.04 . 1 . . . . . . . . 4445 2 5 . 1 1 10 10 MET HB3 H 1 1.970 0.04 . 1 . . . . . . . . 4445 2 6 . 1 1 10 10 MET HG2 H 1 2.589 0.04 . 1 . . . . . . . . 4445 2 7 . 1 1 10 10 MET HG3 H 1 2.500 0.04 . 1 . . . . . . . . 4445 2 8 . 1 1 11 11 GLU N N 15 121.885 0.1 . 1 . . . . . . . . 4445 2 9 . 1 1 11 11 GLU H H 1 8.316 0.04 . 1 . . . . . . . . 4445 2 10 . 1 1 11 11 GLU HA H 1 4.235 0.04 . 1 . . . . . . . . 4445 2 11 . 1 1 11 11 GLU HB2 H 1 2.022 0.04 . 1 . . . . . . . . 4445 2 12 . 1 1 11 11 GLU HG2 H 1 2.242 0.04 . 1 . . . . . . . . 4445 2 13 . 1 1 12 12 LEU N N 15 122.386 0.1 . 1 . . . . . . . . 4445 2 14 . 1 1 12 12 LEU H H 1 8.193 0.04 . 1 . . . . . . . . 4445 2 15 . 1 1 12 12 LEU HA H 1 4.187 0.04 . 1 . . . . . . . . 4445 2 16 . 1 1 12 12 LEU HB2 H 1 1.658 0.04 . 1 . . . . . . . . 4445 2 17 . 1 1 12 12 LEU HB3 H 1 1.559 0.04 . 1 . . . . . . . . 4445 2 18 . 1 1 12 12 LEU HG H 1 1.508 0.04 . 1 . . . . . . . . 4445 2 19 . 1 1 12 12 LEU HD11 H 1 0.852 0.04 . 1 . . . . . . . . 4445 2 20 . 1 1 12 12 LEU HD12 H 1 0.852 0.04 . 1 . . . . . . . . 4445 2 21 . 1 1 12 12 LEU HD13 H 1 0.852 0.04 . 1 . . . . . . . . 4445 2 22 . 1 1 12 12 LEU HD21 H 1 0.801 0.04 . 1 . . . . . . . . 4445 2 23 . 1 1 12 12 LEU HD22 H 1 0.801 0.04 . 1 . . . . . . . . 4445 2 24 . 1 1 12 12 LEU HD23 H 1 0.801 0.04 . 1 . . . . . . . . 4445 2 25 . 1 1 13 13 ASN N N 15 118.966 0.1 . 1 . . . . . . . . 4445 2 26 . 1 1 13 13 ASN H H 1 8.388 0.04 . 1 . . . . . . . . 4445 2 27 . 1 1 13 13 ASN HA H 1 4.551 0.04 . 1 . . . . . . . . 4445 2 28 . 1 1 13 13 ASN HB2 H 1 2.836 0.04 . 1 . . . . . . . . 4445 2 29 . 1 1 13 13 ASN HD21 H 1 7.500 0.04 . 1 . . . . . . . . 4445 2 30 . 1 1 13 13 ASN HD22 H 1 6.730 0.04 . 1 . . . . . . . . 4445 2 31 . 1 1 14 14 ASN N N 15 119.466 0.1 . 1 . . . . . . . . 4445 2 32 . 1 1 14 14 ASN H H 1 8.445 0.04 . 1 . . . . . . . . 4445 2 33 . 1 1 14 14 ASN HA H 1 4.509 0.04 . 1 . . . . . . . . 4445 2 34 . 1 1 14 14 ASN HB2 H 1 2.928 0.04 . 1 . . . . . . . . 4445 2 35 . 1 1 14 14 ASN HB3 H 1 2.774 0.04 . 1 . . . . . . . . 4445 2 36 . 1 1 14 14 ASN HD21 H 1 7.880 0.04 . 1 . . . . . . . . 4445 2 37 . 1 1 14 14 ASN HD22 H 1 7.170 0.04 . 1 . . . . . . . . 4445 2 38 . 1 1 15 15 LEU N N 15 124.054 0.1 . 1 . . . . . . . . 4445 2 39 . 1 1 15 15 LEU H H 1 8.366 0.04 . 1 . . . . . . . . 4445 2 40 . 1 1 15 15 LEU HA H 1 3.990 0.04 . 1 . . . . . . . . 4445 2 41 . 1 1 15 15 LEU HB2 H 1 1.717 0.04 . 1 . . . . . . . . 4445 2 42 . 1 1 15 15 LEU HB3 H 1 1.681 0.04 . 1 . . . . . . . . 4445 2 43 . 1 1 15 15 LEU HG H 1 1.573 0.04 . 1 . . . . . . . . 4445 2 44 . 1 1 15 15 LEU HD11 H 1 0.837 0.04 . 1 . . . . . . . . 4445 2 45 . 1 1 15 15 LEU HD12 H 1 0.837 0.04 . 1 . . . . . . . . 4445 2 46 . 1 1 15 15 LEU HD13 H 1 0.837 0.04 . 1 . . . . . . . . 4445 2 47 . 1 1 15 15 LEU HD21 H 1 0.823 0.04 . 1 . . . . . . . . 4445 2 48 . 1 1 15 15 LEU HD22 H 1 0.823 0.04 . 1 . . . . . . . . 4445 2 49 . 1 1 15 15 LEU HD23 H 1 0.823 0.04 . 1 . . . . . . . . 4445 2 50 . 1 1 16 16 ARG N N 15 119.967 0.1 . 1 . . . . . . . . 4445 2 51 . 1 1 16 16 ARG H H 1 8.084 0.04 . 1 . . . . . . . . 4445 2 52 . 1 1 16 16 ARG HA H 1 4.142 0.04 . 1 . . . . . . . . 4445 2 53 . 1 1 16 16 ARG HB2 H 1 1.914 0.04 . 1 . . . . . . . . 4445 2 54 . 1 1 16 16 ARG HG2 H 1 1.699 0.04 . 1 . . . . . . . . 4445 2 55 . 1 1 17 17 MET N N 15 117.798 0.1 . 1 . . . . . . . . 4445 2 56 . 1 1 17 17 MET H H 1 8.208 0.04 . 1 . . . . . . . . 4445 2 57 . 1 1 17 17 MET HA H 1 4.147 0.04 . 1 . . . . . . . . 4445 2 58 . 1 1 17 17 MET HB2 H 1 2.149 0.04 . 1 . . . . . . . . 4445 2 59 . 1 1 17 17 MET HB3 H 1 2.543 0.04 . 1 . . . . . . . . 4445 2 60 . 1 1 17 17 MET HG2 H 1 2.728 0.04 . 1 . . . . . . . . 4445 2 61 . 1 1 17 17 MET HG3 H 1 2.546 0.04 . 1 . . . . . . . . 4445 2 62 . 1 1 18 18 THR N N 15 117.214 0.1 . 1 . . . . . . . . 4445 2 63 . 1 1 18 18 THR H H 1 8.226 0.04 . 1 . . . . . . . . 4445 2 64 . 1 1 18 18 THR HA H 1 3.820 0.04 . 1 . . . . . . . . 4445 2 65 . 1 1 18 18 THR HB H 1 4.389 0.04 . 1 . . . . . . . . 4445 2 66 . 1 1 18 18 THR HG21 H 1 1.439 0.04 . 1 . . . . . . . . 4445 2 67 . 1 1 18 18 THR HG22 H 1 1.439 0.04 . 1 . . . . . . . . 4445 2 68 . 1 1 18 18 THR HG23 H 1 1.439 0.04 . 1 . . . . . . . . 4445 2 69 . 1 1 19 19 TYR N N 15 121.718 0.1 . 1 . . . . . . . . 4445 2 70 . 1 1 19 19 TYR H H 1 8.351 0.04 . 1 . . . . . . . . 4445 2 71 . 1 1 19 19 TYR HA H 1 3.992 0.04 . 1 . . . . . . . . 4445 2 72 . 1 1 19 19 TYR HB2 H 1 3.134 0.04 . 1 . . . . . . . . 4445 2 73 . 1 1 19 19 TYR HB3 H 1 2.965 0.04 . 1 . . . . . . . . 4445 2 74 . 1 1 19 19 TYR HD1 H 1 6.790 0.04 . 1 . . . . . . . . 4445 2 75 . 1 1 19 19 TYR HE1 H 1 6.730 0.04 . 1 . . . . . . . . 4445 2 76 . 1 1 19 19 TYR HD2 H 1 6.789 0.04 . 1 . . . . . . . . 4445 2 77 . 1 1 20 20 GLU N N 15 118.300 0.1 . 1 . . . . . . . . 4445 2 78 . 1 1 20 20 GLU H H 1 8.713 0.04 . 1 . . . . . . . . 4445 2 79 . 1 1 20 20 GLU HA H 1 3.541 0.04 . 1 . . . . . . . . 4445 2 80 . 1 1 20 20 GLU HB2 H 1 2.028 0.04 . 1 . . . . . . . . 4445 2 81 . 1 1 20 20 GLU HB3 H 1 2.031 0.04 . 1 . . . . . . . . 4445 2 82 . 1 1 20 20 GLU HG2 H 1 2.560 0.04 . 1 . . . . . . . . 4445 2 83 . 1 1 20 20 GLU HG3 H 1 2.307 0.04 . 1 . . . . . . . . 4445 2 84 . 1 1 21 21 ARG N N 15 118.947 0.1 . 1 . . . . . . . . 4445 2 85 . 1 1 21 21 ARG H H 1 7.922 0.04 . 1 . . . . . . . . 4445 2 86 . 1 1 21 21 ARG HA H 1 4.160 0.04 . 1 . . . . . . . . 4445 2 87 . 1 1 21 21 ARG HB2 H 1 2.012 0.04 . 1 . . . . . . . . 4445 2 88 . 1 1 21 21 ARG HB3 H 1 1.934 0.04 . 1 . . . . . . . . 4445 2 89 . 1 1 21 21 ARG HG2 H 1 1.714 0.04 . 1 . . . . . . . . 4445 2 90 . 1 1 22 22 LEU N N 15 119.917 0.1 . 1 . . . . . . . . 4445 2 91 . 1 1 22 22 LEU H H 1 7.896 0.04 . 1 . . . . . . . . 4445 2 92 . 1 1 22 22 LEU HA H 1 4.151 0.04 . 1 . . . . . . . . 4445 2 93 . 1 1 22 22 LEU HB2 H 1 2.020 0.04 . 1 . . . . . . . . 4445 2 94 . 1 1 22 22 LEU HB3 H 1 1.392 0.04 . 1 . . . . . . . . 4445 2 95 . 1 1 22 22 LEU HG H 1 1.908 0.04 . 1 . . . . . . . . 4445 2 96 . 1 1 22 22 LEU HD11 H 1 0.765 0.04 . 1 . . . . . . . . 4445 2 97 . 1 1 22 22 LEU HD12 H 1 0.765 0.04 . 1 . . . . . . . . 4445 2 98 . 1 1 22 22 LEU HD13 H 1 0.765 0.04 . 1 . . . . . . . . 4445 2 99 . 1 1 22 22 LEU HD21 H 1 0.934 0.04 . 1 . . . . . . . . 4445 2 100 . 1 1 22 22 LEU HD22 H 1 0.934 0.04 . 1 . . . . . . . . 4445 2 101 . 1 1 22 22 LEU HD23 H 1 0.934 0.04 . 1 . . . . . . . . 4445 2 102 . 1 1 23 23 ARG N N 15 120.884 0.1 . 1 . . . . . . . . 4445 2 103 . 1 1 23 23 ARG H H 1 9.030 0.04 . 1 . . . . . . . . 4445 2 104 . 1 1 23 23 ARG HA H 1 3.869 0.04 . 1 . . . . . . . . 4445 2 105 . 1 1 23 23 ARG HB2 H 1 1.542 0.04 . 1 . . . . . . . . 4445 2 106 . 1 1 23 23 ARG HB3 H 1 1.056 0.04 . 1 . . . . . . . . 4445 2 107 . 1 1 23 23 ARG HG2 H 1 1.417 0.04 . 1 . . . . . . . . 4445 2 108 . 1 1 23 23 ARG HD3 H 1 2.942 0.04 . 1 . . . . . . . . 4445 2 109 . 1 1 24 24 GLU N N 15 119.544 0.1 . 1 . . . . . . . . 4445 2 110 . 1 1 24 24 GLU H H 1 8.174 0.04 . 1 . . . . . . . . 4445 2 111 . 1 1 24 24 GLU HA H 1 3.888 0.04 . 1 . . . . . . . . 4445 2 112 . 1 1 24 24 GLU HB2 H 1 2.100 0.04 . 1 . . . . . . . . 4445 2 113 . 1 1 24 24 GLU HB3 H 1 2.048 0.04 . 1 . . . . . . . . 4445 2 114 . 1 1 24 24 GLU HG2 H 1 2.294 0.04 . 1 . . . . . . . . 4445 2 115 . 1 1 24 24 GLU HG3 H 1 2.173 0.04 . 1 . . . . . . . . 4445 2 116 . 1 1 25 25 LEU N N 15 119.716 0.1 . 1 . . . . . . . . 4445 2 117 . 1 1 25 25 LEU H H 1 7.440 0.04 . 1 . . . . . . . . 4445 2 118 . 1 1 25 25 LEU HA H 1 4.144 0.04 . 1 . . . . . . . . 4445 2 119 . 1 1 25 25 LEU HB2 H 1 2.038 0.04 . 1 . . . . . . . . 4445 2 120 . 1 1 25 25 LEU HB3 H 1 1.542 0.04 . 1 . . . . . . . . 4445 2 121 . 1 1 25 25 LEU HG H 1 1.114 0.04 . 1 . . . . . . . . 4445 2 122 . 1 1 25 25 LEU HD11 H 1 0.778 0.04 . 1 . . . . . . . . 4445 2 123 . 1 1 25 25 LEU HD12 H 1 0.778 0.04 . 1 . . . . . . . . 4445 2 124 . 1 1 25 25 LEU HD13 H 1 0.778 0.04 . 1 . . . . . . . . 4445 2 125 . 1 1 25 25 LEU HD21 H 1 0.771 0.04 . 1 . . . . . . . . 4445 2 126 . 1 1 25 25 LEU HD22 H 1 0.771 0.04 . 1 . . . . . . . . 4445 2 127 . 1 1 25 25 LEU HD23 H 1 0.771 0.04 . 1 . . . . . . . . 4445 2 128 . 1 1 26 26 SER N N 15 112.954 0.1 . 1 . . . . . . . . 4445 2 129 . 1 1 26 26 SER H H 1 8.299 0.04 . 1 . . . . . . . . 4445 2 130 . 1 1 26 26 SER HA H 1 3.973 0.04 . 1 . . . . . . . . 4445 2 131 . 1 1 26 26 SER HB2 H 1 4.469 0.04 . 1 . . . . . . . . 4445 2 132 . 1 1 26 26 SER HB3 H 1 4.186 0.04 . 1 . . . . . . . . 4445 2 133 . 1 1 27 27 LEU N N 15 120.289 0.1 . 1 . . . . . . . . 4445 2 134 . 1 1 27 27 LEU H H 1 8.588 0.04 . 1 . . . . . . . . 4445 2 135 . 1 1 27 27 LEU HA H 1 4.132 0.04 . 1 . . . . . . . . 4445 2 136 . 1 1 27 27 LEU HB2 H 1 1.829 0.04 . 1 . . . . . . . . 4445 2 137 . 1 1 27 27 LEU HB3 H 1 1.501 0.04 . 1 . . . . . . . . 4445 2 138 . 1 1 27 27 LEU HG H 1 1.838 0.04 . 1 . . . . . . . . 4445 2 139 . 1 1 27 27 LEU HD11 H 1 0.877 0.04 . 1 . . . . . . . . 4445 2 140 . 1 1 27 27 LEU HD12 H 1 0.877 0.04 . 1 . . . . . . . . 4445 2 141 . 1 1 27 27 LEU HD13 H 1 0.877 0.04 . 1 . . . . . . . . 4445 2 142 . 1 1 27 27 LEU HD21 H 1 0.849 0.04 . 1 . . . . . . . . 4445 2 143 . 1 1 27 27 LEU HD22 H 1 0.849 0.04 . 1 . . . . . . . . 4445 2 144 . 1 1 27 27 LEU HD23 H 1 0.849 0.04 . 1 . . . . . . . . 4445 2 145 . 1 1 28 28 ASN N N 15 118.648 0.1 . 1 . . . . . . . . 4445 2 146 . 1 1 28 28 ASN H H 1 7.897 0.04 . 1 . . . . . . . . 4445 2 147 . 1 1 28 28 ASN HA H 1 4.264 0.04 . 1 . . . . . . . . 4445 2 148 . 1 1 28 28 ASN HB2 H 1 2.851 0.04 . 1 . . . . . . . . 4445 2 149 . 1 1 28 28 ASN HB3 H 1 2.660 0.04 . 1 . . . . . . . . 4445 2 150 . 1 1 28 28 ASN HD21 H 1 7.389 0.04 . 1 . . . . . . . . 4445 2 151 . 1 1 28 28 ASN HD22 H 1 6.950 0.04 . 1 . . . . . . . . 4445 2 152 . 1 1 29 29 LEU N N 15 119.716 0.1 . 1 . . . . . . . . 4445 2 153 . 1 1 29 29 LEU H H 1 8.558 0.04 . 1 . . . . . . . . 4445 2 154 . 1 1 29 29 LEU HA H 1 3.442 0.04 . 1 . . . . . . . . 4445 2 155 . 1 1 29 29 LEU HB2 H 1 0.814 0.04 . 1 . . . . . . . . 4445 2 156 . 1 1 29 29 LEU HB3 H 1 -0.290 0.04 . 1 . . . . . . . . 4445 2 157 . 1 1 29 29 LEU HG H 1 1.341 0.04 . 1 . . . . . . . . 4445 2 158 . 1 1 29 29 LEU HD11 H 1 0.144 0.04 . 1 . . . . . . . . 4445 2 159 . 1 1 29 29 LEU HD12 H 1 0.144 0.04 . 1 . . . . . . . . 4445 2 160 . 1 1 29 29 LEU HD13 H 1 0.144 0.04 . 1 . . . . . . . . 4445 2 161 . 1 1 29 29 LEU HD21 H 1 0.311 0.04 . 1 . . . . . . . . 4445 2 162 . 1 1 29 29 LEU HD22 H 1 0.311 0.04 . 1 . . . . . . . . 4445 2 163 . 1 1 29 29 LEU HD23 H 1 0.311 0.04 . 1 . . . . . . . . 4445 2 164 . 1 1 30 30 GLY N N 15 125.890 0.1 . 1 . . . . . . . . 4445 2 165 . 1 1 30 30 GLY H H 1 7.910 0.04 . 1 . . . . . . . . 4445 2 166 . 1 1 30 30 GLY HA3 H 1 4.145 0.04 . 1 . . . . . . . . 4445 2 167 . 1 1 30 30 GLY HA2 H 1 3.662 0.04 . 1 . . . . . . . . 4445 2 168 . 1 1 31 31 ASN N N 15 118.238 0.1 . 1 . . . . . . . . 4445 2 169 . 1 1 31 31 ASN H H 1 7.802 0.04 . 1 . . . . . . . . 4445 2 170 . 1 1 31 31 ASN HA H 1 4.683 0.04 . 1 . . . . . . . . 4445 2 171 . 1 1 31 31 ASN HB2 H 1 2.855 0.04 . 1 . . . . . . . . 4445 2 172 . 1 1 31 31 ASN HB3 H 1 2.779 0.04 . 1 . . . . . . . . 4445 2 173 . 1 1 31 31 ASN HD21 H 1 7.690 0.04 . 1 . . . . . . . . 4445 2 174 . 1 1 31 31 ASN HD22 H 1 6.950 0.04 . 1 . . . . . . . . 4445 2 175 . 1 1 32 32 ARG N N 15 116.713 0.1 . 1 . . . . . . . . 4445 2 176 . 1 1 32 32 ARG H H 1 7.232 0.04 . 1 . . . . . . . . 4445 2 177 . 1 1 32 32 ARG HA H 1 4.269 0.04 . 1 . . . . . . . . 4445 2 178 . 1 1 32 32 ARG HB2 H 1 1.867 0.04 . 1 . . . . . . . . 4445 2 179 . 1 1 32 32 ARG HB3 H 1 1.641 0.04 . 1 . . . . . . . . 4445 2 180 . 1 1 32 32 ARG HD2 H 1 3.017 0.04 . 1 . . . . . . . . 4445 2 181 . 1 1 33 33 MET N N 15 119.792 0.1 . 1 . . . . . . . . 4445 2 182 . 1 1 33 33 MET H H 1 6.938 0.04 . 1 . . . . . . . . 4445 2 183 . 1 1 33 33 MET HA H 1 4.262 0.04 . 1 . . . . . . . . 4445 2 184 . 1 1 33 33 MET HB2 H 1 2.720 0.04 . 1 . . . . . . . . 4445 2 185 . 1 1 33 33 MET HB3 H 1 2.640 0.04 . 1 . . . . . . . . 4445 2 186 . 1 1 33 33 MET HG2 H 1 2.208 0.04 . 1 . . . . . . . . 4445 2 187 . 1 1 33 33 MET HG3 H 1 2.139 0.04 . 1 . . . . . . . . 4445 2 188 . 1 1 34 34 VAL N N 15 119.049 0.1 . 1 . . . . . . . . 4445 2 189 . 1 1 34 34 VAL H H 1 8.035 0.04 . 1 . . . . . . . . 4445 2 190 . 1 1 34 34 VAL HA H 1 4.138 0.04 . 1 . . . . . . . . 4445 2 191 . 1 1 34 34 VAL HB H 1 1.909 0.04 . 1 . . . . . . . . 4445 2 192 . 1 1 34 34 VAL HG11 H 1 0.798 0.04 . 1 . . . . . . . . 4445 2 193 . 1 1 34 34 VAL HG12 H 1 0.798 0.04 . 1 . . . . . . . . 4445 2 194 . 1 1 34 34 VAL HG13 H 1 0.798 0.04 . 1 . . . . . . . . 4445 2 195 . 1 1 34 34 VAL HG21 H 1 0.803 0.04 . 1 . . . . . . . . 4445 2 196 . 1 1 34 34 VAL HG22 H 1 0.803 0.04 . 1 . . . . . . . . 4445 2 197 . 1 1 34 34 VAL HG23 H 1 0.803 0.04 . 1 . . . . . . . . 4445 2 198 . 1 1 36 36 PRO HA H 1 4.461 0.04 . 1 . . . . . . . . 4445 2 199 . 1 1 36 36 PRO HB2 H 1 2.324 0.04 . 1 . . . . . . . . 4445 2 200 . 1 1 36 36 PRO HB3 H 1 1.831 0.04 . 1 . . . . . . . . 4445 2 201 . 1 1 36 36 PRO HD2 H 1 3.671 0.04 . 1 . . . . . . . . 4445 2 202 . 1 1 37 37 VAL N N 15 117.547 0.1 . 1 . . . . . . . . 4445 2 203 . 1 1 37 37 VAL H H 1 7.955 0.04 . 1 . . . . . . . . 4445 2 204 . 1 1 37 37 VAL HA H 1 4.405 0.04 . 1 . . . . . . . . 4445 2 205 . 1 1 37 37 VAL HB H 1 2.218 0.04 . 1 . . . . . . . . 4445 2 206 . 1 1 37 37 VAL HG11 H 1 1.003 0.04 . 1 . . . . . . . . 4445 2 207 . 1 1 37 37 VAL HG12 H 1 1.003 0.04 . 1 . . . . . . . . 4445 2 208 . 1 1 37 37 VAL HG13 H 1 1.003 0.04 . 1 . . . . . . . . 4445 2 209 . 1 1 37 37 VAL HG21 H 1 1.013 0.04 . 1 . . . . . . . . 4445 2 210 . 1 1 37 37 VAL HG22 H 1 1.013 0.04 . 1 . . . . . . . . 4445 2 211 . 1 1 37 37 VAL HG23 H 1 1.013 0.04 . 1 . . . . . . . . 4445 2 212 . 1 1 38 38 GLY HA3 H 1 4.139 0.04 . 1 . . . . . . . . 4445 2 213 . 1 1 38 38 GLY HA2 H 1 3.680 0.04 . 1 . . . . . . . . 4445 2 214 . 1 1 39 39 ASN N N 15 118.673 0.1 . 1 . . . . . . . . 4445 2 215 . 1 1 39 39 ASN H H 1 8.243 0.04 . 1 . . . . . . . . 4445 2 216 . 1 1 39 39 ASN HA H 1 4.761 0.04 . 1 . . . . . . . . 4445 2 217 . 1 1 39 39 ASN HB2 H 1 2.615 0.04 . 1 . . . . . . . . 4445 2 218 . 1 1 39 39 ASN HD21 H 1 7.560 0.04 . 1 . . . . . . . . 4445 2 219 . 1 1 39 39 ASN HD22 H 1 6.750 0.04 . 1 . . . . . . . . 4445 2 220 . 1 1 40 40 PHE N N 15 123.149 0.1 . 1 . . . . . . . . 4445 2 221 . 1 1 40 40 PHE H H 1 8.823 0.04 . 1 . . . . . . . . 4445 2 222 . 1 1 40 40 PHE HA H 1 3.861 0.04 . 1 . . . . . . . . 4445 2 223 . 1 1 40 40 PHE HB2 H 1 3.331 0.04 . 1 . . . . . . . . 4445 2 224 . 1 1 40 40 PHE HB3 H 1 2.803 0.04 . 1 . . . . . . . . 4445 2 225 . 1 1 40 40 PHE HD1 H 1 7.200 0.04 . 1 . . . . . . . . 4445 2 226 . 1 1 40 40 PHE HE1 H 1 7.310 0.04 . 1 . . . . . . . . 4445 2 227 . 1 1 40 40 PHE HZ H 1 6.900 0.04 . 1 . . . . . . . . 4445 2 228 . 1 1 41 41 MET N N 15 110.965 0.1 . 1 . . . . . . . . 4445 2 229 . 1 1 41 41 MET H H 1 7.245 0.04 . 1 . . . . . . . . 4445 2 230 . 1 1 41 41 MET HA H 1 4.877 0.04 . 1 . . . . . . . . 4445 2 231 . 1 1 41 41 MET HB2 H 1 1.913 0.04 . 1 . . . . . . . . 4445 2 232 . 1 1 41 41 MET HB3 H 1 1.858 0.04 . 1 . . . . . . . . 4445 2 233 . 1 1 41 41 MET HG2 H 1 2.442 0.04 . 1 . . . . . . . . 4445 2 234 . 1 1 41 41 MET HG3 H 1 2.124 0.04 . 1 . . . . . . . . 4445 2 235 . 1 1 41 41 MET HE1 H 1 2.028 0.04 . 1 . . . . . . . . 4445 2 236 . 1 1 41 41 MET HE2 H 1 2.028 0.04 . 1 . . . . . . . . 4445 2 237 . 1 1 41 41 MET HE3 H 1 2.028 0.04 . 1 . . . . . . . . 4445 2 238 . 1 1 42 42 PRO HA H 1 4.247 0.04 . 1 . . . . . . . . 4445 2 239 . 1 1 43 43 ASP N N 15 126.257 0.1 . 1 . . . . . . . . 4445 2 240 . 1 1 43 43 ASP H H 1 9.084 0.04 . 1 . . . . . . . . 4445 2 241 . 1 1 43 43 ASP HA H 1 4.437 0.04 . 1 . . . . . . . . 4445 2 242 . 1 1 43 43 ASP HB2 H 1 2.720 0.04 . 1 . . . . . . . . 4445 2 243 . 1 1 43 43 ASP HB3 H 1 2.642 0.04 . 1 . . . . . . . . 4445 2 244 . 1 1 44 44 SER N N 15 111.214 0.1 . 1 . . . . . . . . 4445 2 245 . 1 1 44 44 SER H H 1 8.731 0.04 . 1 . . . . . . . . 4445 2 246 . 1 1 44 44 SER HB2 H 1 3.858 0.04 . 1 . . . . . . . . 4445 2 247 . 1 1 45 45 ILE N N 15 121.718 0.1 . 1 . . . . . . . . 4445 2 248 . 1 1 45 45 ILE H H 1 6.835 0.04 . 1 . . . . . . . . 4445 2 249 . 1 1 45 45 ILE HA H 1 3.781 0.04 . 1 . . . . . . . . 4445 2 250 . 1 1 45 45 ILE HB H 1 1.811 0.04 . 1 . . . . . . . . 4445 2 251 . 1 1 45 45 ILE HG21 H 1 0.899 0.04 . 1 . . . . . . . . 4445 2 252 . 1 1 45 45 ILE HG22 H 1 0.899 0.04 . 1 . . . . . . . . 4445 2 253 . 1 1 45 45 ILE HG23 H 1 0.899 0.04 . 1 . . . . . . . . 4445 2 254 . 1 1 45 45 ILE HG12 H 1 1.339 0.04 . 1 . . . . . . . . 4445 2 255 . 1 1 45 45 ILE HG13 H 1 1.205 0.04 . 1 . . . . . . . . 4445 2 256 . 1 1 45 45 ILE HD11 H 1 0.637 0.04 . 1 . . . . . . . . 4445 2 257 . 1 1 45 45 ILE HD12 H 1 0.637 0.04 . 1 . . . . . . . . 4445 2 258 . 1 1 45 45 ILE HD13 H 1 0.637 0.04 . 1 . . . . . . . . 4445 2 259 . 1 1 46 46 LEU N N 15 121.906 0.1 . 1 . . . . . . . . 4445 2 260 . 1 1 46 46 LEU H H 1 8.013 0.04 . 1 . . . . . . . . 4445 2 261 . 1 1 46 46 LEU HA H 1 3.951 0.04 . 1 . . . . . . . . 4445 2 262 . 1 1 46 46 LEU HB2 H 1 2.397 0.04 . 1 . . . . . . . . 4445 2 263 . 1 1 46 46 LEU HB3 H 1 1.236 0.04 . 1 . . . . . . . . 4445 2 264 . 1 1 46 46 LEU HG H 1 1.529 0.04 . 1 . . . . . . . . 4445 2 265 . 1 1 46 46 LEU HD11 H 1 0.934 0.04 . 1 . . . . . . . . 4445 2 266 . 1 1 46 46 LEU HD12 H 1 0.934 0.04 . 1 . . . . . . . . 4445 2 267 . 1 1 46 46 LEU HD13 H 1 0.934 0.04 . 1 . . . . . . . . 4445 2 268 . 1 1 46 46 LEU HD21 H 1 0.634 0.04 . 1 . . . . . . . . 4445 2 269 . 1 1 46 46 LEU HD22 H 1 0.634 0.04 . 1 . . . . . . . . 4445 2 270 . 1 1 46 46 LEU HD23 H 1 0.634 0.04 . 1 . . . . . . . . 4445 2 271 . 1 1 47 47 LYS N N 15 117.306 0.1 . 1 . . . . . . . . 4445 2 272 . 1 1 47 47 LYS H H 1 8.431 0.04 . 1 . . . . . . . . 4445 2 273 . 1 1 47 47 LYS HA H 1 3.779 0.04 . 1 . . . . . . . . 4445 2 274 . 1 1 47 47 LYS HB2 H 1 1.672 0.04 . 1 . . . . . . . . 4445 2 275 . 1 1 47 47 LYS HB3 H 1 1.454 0.04 . 1 . . . . . . . . 4445 2 276 . 1 1 47 47 LYS HG2 H 1 1.320 0.04 . 1 . . . . . . . . 4445 2 277 . 1 1 47 47 LYS HG3 H 1 0.773 0.04 . 1 . . . . . . . . 4445 2 278 . 1 1 47 47 LYS HD2 H 1 1.261 0.04 . 1 . . . . . . . . 4445 2 279 . 1 1 47 47 LYS HE2 H 1 2.480 0.04 . 1 . . . . . . . . 4445 2 280 . 1 1 47 47 LYS HE3 H 1 2.392 0.04 . 1 . . . . . . . . 4445 2 281 . 1 1 48 48 LYS N N 15 119.299 0.1 . 1 . . . . . . . . 4445 2 282 . 1 1 48 48 LYS H H 1 7.179 0.04 . 1 . . . . . . . . 4445 2 283 . 1 1 48 48 LYS HA H 1 4.079 0.04 . 1 . . . . . . . . 4445 2 284 . 1 1 48 48 LYS HB2 H 1 1.876 0.04 . 1 . . . . . . . . 4445 2 285 . 1 1 48 48 LYS HB3 H 1 1.773 0.04 . 1 . . . . . . . . 4445 2 286 . 1 1 48 48 LYS HG2 H 1 1.668 0.04 . 1 . . . . . . . . 4445 2 287 . 1 1 48 48 LYS HG3 H 1 1.422 0.04 . 1 . . . . . . . . 4445 2 288 . 1 1 48 48 LYS HD2 H 1 1.665 0.04 . 1 . . . . . . . . 4445 2 289 . 1 1 49 49 MET N N 15 118.673 0.1 . 1 . . . . . . . . 4445 2 290 . 1 1 49 49 MET H H 1 9.034 0.04 . 1 . . . . . . . . 4445 2 291 . 1 1 49 49 MET HA H 1 3.449 0.04 . 1 . . . . . . . . 4445 2 292 . 1 1 49 49 MET HB2 H 1 2.523 0.04 . 1 . . . . . . . . 4445 2 293 . 1 1 49 49 MET HB3 H 1 2.003 0.04 . 1 . . . . . . . . 4445 2 294 . 1 1 49 49 MET HG2 H 1 2.276 0.04 . 1 . . . . . . . . 4445 2 295 . 1 1 49 49 MET HG3 H 1 1.875 0.04 . 1 . . . . . . . . 4445 2 296 . 1 1 50 50 ALA N N 15 119.216 0.1 . 1 . . . . . . . . 4445 2 297 . 1 1 50 50 ALA H H 1 8.098 0.04 . 1 . . . . . . . . 4445 2 298 . 1 1 50 50 ALA HA H 1 3.807 0.04 . 1 . . . . . . . . 4445 2 299 . 1 1 50 50 ALA HB1 H 1 1.460 0.04 . 1 . . . . . . . . 4445 2 300 . 1 1 50 50 ALA HB2 H 1 1.460 0.04 . 1 . . . . . . . . 4445 2 301 . 1 1 50 50 ALA HB3 H 1 1.460 0.04 . 1 . . . . . . . . 4445 2 302 . 1 1 51 51 ALA N N 15 117.047 0.1 . 1 . . . . . . . . 4445 2 303 . 1 1 51 51 ALA H H 1 7.164 0.04 . 1 . . . . . . . . 4445 2 304 . 1 1 51 51 ALA HA H 1 4.070 0.04 . 1 . . . . . . . . 4445 2 305 . 1 1 51 51 ALA HB1 H 1 1.423 0.04 . 1 . . . . . . . . 4445 2 306 . 1 1 51 51 ALA HB2 H 1 1.423 0.04 . 1 . . . . . . . . 4445 2 307 . 1 1 51 51 ALA HB3 H 1 1.423 0.04 . 1 . . . . . . . . 4445 2 308 . 1 1 52 52 ILE N N 15 114.695 0.1 . 1 . . . . . . . . 4445 2 309 . 1 1 52 52 ILE H H 1 7.842 0.04 . 1 . . . . . . . . 4445 2 310 . 1 1 52 52 ILE HA H 1 3.883 0.04 . 1 . . . . . . . . 4445 2 311 . 1 1 52 52 ILE HB H 1 1.557 0.04 . 1 . . . . . . . . 4445 2 312 . 1 1 52 52 ILE HG21 H 1 0.617 0.04 . 1 . . . . . . . . 4445 2 313 . 1 1 52 52 ILE HG22 H 1 0.617 0.04 . 1 . . . . . . . . 4445 2 314 . 1 1 52 52 ILE HG23 H 1 0.617 0.04 . 1 . . . . . . . . 4445 2 315 . 1 1 52 52 ILE HG12 H 1 1.294 0.04 . 1 . . . . . . . . 4445 2 316 . 1 1 52 52 ILE HG13 H 1 1.120 0.04 . 1 . . . . . . . . 4445 2 317 . 1 1 52 52 ILE HD11 H 1 0.620 0.04 . 1 . . . . . . . . 4445 2 318 . 1 1 52 52 ILE HD12 H 1 0.620 0.04 . 1 . . . . . . . . 4445 2 319 . 1 1 52 52 ILE HD13 H 1 0.620 0.04 . 1 . . . . . . . . 4445 2 320 . 1 1 53 53 LEU N N 15 115.441 0.1 . 1 . . . . . . . . 4445 2 321 . 1 1 53 53 LEU H H 1 8.418 0.04 . 1 . . . . . . . . 4445 2 322 . 1 1 53 53 LEU HA H 1 3.803 0.04 . 1 . . . . . . . . 4445 2 323 . 1 1 53 53 LEU HB2 H 1 1.953 0.04 . 1 . . . . . . . . 4445 2 324 . 1 1 53 53 LEU HB3 H 1 1.201 0.04 . 1 . . . . . . . . 4445 2 325 . 1 1 53 53 LEU HG H 1 0.735 0.04 . 1 . . . . . . . . 4445 2 326 . 1 1 53 53 LEU HD11 H 1 0.733 0.04 . 1 . . . . . . . . 4445 2 327 . 1 1 53 53 LEU HD12 H 1 0.733 0.04 . 1 . . . . . . . . 4445 2 328 . 1 1 53 53 LEU HD13 H 1 0.733 0.04 . 1 . . . . . . . . 4445 2 329 . 1 1 53 53 LEU HD21 H 1 0.863 0.04 . 1 . . . . . . . . 4445 2 330 . 1 1 53 53 LEU HD22 H 1 0.863 0.04 . 1 . . . . . . . . 4445 2 331 . 1 1 53 53 LEU HD23 H 1 0.863 0.04 . 1 . . . . . . . . 4445 2 332 . 1 1 54 54 PRO HA H 1 3.997 0.04 . 1 . . . . . . . . 4445 2 333 . 1 1 54 54 PRO HB3 H 1 1.041 0.04 . 1 . . . . . . . . 4445 2 334 . 1 1 55 55 MET N N 15 117.798 0.1 . 1 . . . . . . . . 4445 2 335 . 1 1 55 55 MET H H 1 8.369 0.04 . 1 . . . . . . . . 4445 2 336 . 1 1 55 55 MET HA H 1 4.552 0.04 . 1 . . . . . . . . 4445 2 337 . 1 1 55 55 MET HB2 H 1 2.231 0.04 . 1 . . . . . . . . 4445 2 338 . 1 1 55 55 MET HB3 H 1 1.828 0.04 . 1 . . . . . . . . 4445 2 339 . 1 1 55 55 MET HG2 H 1 2.570 0.04 . 1 . . . . . . . . 4445 2 340 . 1 1 55 55 MET HG3 H 1 2.549 0.04 . 1 . . . . . . . . 4445 2 341 . 1 1 55 55 MET HE1 H 1 2.070 0.04 . 1 . . . . . . . . 4445 2 342 . 1 1 55 55 MET HE2 H 1 2.070 0.04 . 1 . . . . . . . . 4445 2 343 . 1 1 55 55 MET HE3 H 1 2.070 0.04 . 1 . . . . . . . . 4445 2 344 . 1 1 56 56 ASN N N 15 112.457 0.1 . 1 . . . . . . . . 4445 2 345 . 1 1 56 56 ASN H H 1 7.493 0.04 . 1 . . . . . . . . 4445 2 346 . 1 1 56 56 ASN HA H 1 4.914 0.04 . 1 . . . . . . . . 4445 2 347 . 1 1 56 56 ASN HB2 H 1 3.111 0.04 . 1 . . . . . . . . 4445 2 348 . 1 1 56 56 ASN HB3 H 1 3.039 0.04 . 1 . . . . . . . . 4445 2 349 . 1 1 56 56 ASN HD21 H 1 7.610 0.04 . 1 . . . . . . . . 4445 2 350 . 1 1 56 56 ASN HD22 H 1 6.820 0.04 . 1 . . . . . . . . 4445 2 351 . 1 1 57 57 ASP HA H 1 4.386 0.04 . 1 . . . . . . . . 4445 2 352 . 1 1 58 58 SER N N 15 117.306 0.1 . 1 . . . . . . . . 4445 2 353 . 1 1 58 58 SER H H 1 8.581 0.04 . 1 . . . . . . . . 4445 2 354 . 1 1 58 58 SER HB2 H 1 3.854 0.04 . 1 . . . . . . . . 4445 2 355 . 1 1 59 59 ALA N N 15 123.971 0.1 . 1 . . . . . . . . 4445 2 356 . 1 1 59 59 ALA H H 1 8.143 0.04 . 1 . . . . . . . . 4445 2 357 . 1 1 59 59 ALA HA H 1 4.224 0.04 . 1 . . . . . . . . 4445 2 358 . 1 1 59 59 ALA HB1 H 1 1.336 0.04 . 1 . . . . . . . . 4445 2 359 . 1 1 59 59 ALA HB2 H 1 1.336 0.04 . 1 . . . . . . . . 4445 2 360 . 1 1 59 59 ALA HB3 H 1 1.336 0.04 . 1 . . . . . . . . 4445 2 361 . 1 1 60 60 PHE N N 15 119.549 0.1 . 1 . . . . . . . . 4445 2 362 . 1 1 60 60 PHE H H 1 8.234 0.04 . 1 . . . . . . . . 4445 2 363 . 1 1 60 60 PHE HA H 1 3.658 0.04 . 1 . . . . . . . . 4445 2 364 . 1 1 60 60 PHE HB2 H 1 2.760 0.04 . 1 . . . . . . . . 4445 2 365 . 1 1 60 60 PHE HB3 H 1 2.516 0.04 . 1 . . . . . . . . 4445 2 366 . 1 1 60 60 PHE HD1 H 1 6.611 0.04 . 1 . . . . . . . . 4445 2 367 . 1 1 60 60 PHE HE1 H 1 6.749 0.04 . 1 . . . . . . . . 4445 2 368 . 1 1 60 60 PHE HZ H 1 6.831 0.04 . 1 . . . . . . . . 4445 2 369 . 1 1 61 61 ALA N N 15 120.968 0.1 . 1 . . . . . . . . 4445 2 370 . 1 1 61 61 ALA H H 1 7.845 0.04 . 1 . . . . . . . . 4445 2 371 . 1 1 61 61 ALA HA H 1 4.229 0.04 . 1 . . . . . . . . 4445 2 372 . 1 1 61 61 ALA HB1 H 1 1.535 0.04 . 1 . . . . . . . . 4445 2 373 . 1 1 61 61 ALA HB2 H 1 1.535 0.04 . 1 . . . . . . . . 4445 2 374 . 1 1 61 61 ALA HB3 H 1 1.535 0.04 . 1 . . . . . . . . 4445 2 375 . 1 1 62 62 THR N N 15 108.106 0.1 . 1 . . . . . . . . 4445 2 376 . 1 1 62 62 THR H H 1 7.362 0.04 . 1 . . . . . . . . 4445 2 377 . 1 1 62 62 THR HA H 1 4.218 0.04 . 1 . . . . . . . . 4445 2 378 . 1 1 62 62 THR HB H 1 4.287 0.04 . 1 . . . . . . . . 4445 2 379 . 1 1 62 62 THR HG21 H 1 1.301 0.04 . 1 . . . . . . . . 4445 2 380 . 1 1 62 62 THR HG22 H 1 1.301 0.04 . 1 . . . . . . . . 4445 2 381 . 1 1 62 62 THR HG23 H 1 1.301 0.04 . 1 . . . . . . . . 4445 2 382 . 1 1 63 63 LEU N N 15 119.917 0.1 . 1 . . . . . . . . 4445 2 383 . 1 1 63 63 LEU H H 1 7.393 0.04 . 1 . . . . . . . . 4445 2 384 . 1 1 63 63 LEU HA H 1 3.905 0.04 . 1 . . . . . . . . 4445 2 385 . 1 1 63 63 LEU HB2 H 1 1.664 0.04 . 1 . . . . . . . . 4445 2 386 . 1 1 63 63 LEU HB3 H 1 1.384 0.04 . 1 . . . . . . . . 4445 2 387 . 1 1 63 63 LEU HG H 1 1.636 0.04 . 1 . . . . . . . . 4445 2 388 . 1 1 63 63 LEU HD11 H 1 0.567 0.04 . 1 . . . . . . . . 4445 2 389 . 1 1 63 63 LEU HD12 H 1 0.567 0.04 . 1 . . . . . . . . 4445 2 390 . 1 1 63 63 LEU HD13 H 1 0.567 0.04 . 1 . . . . . . . . 4445 2 391 . 1 1 63 63 LEU HD21 H 1 0.571 0.04 . 1 . . . . . . . . 4445 2 392 . 1 1 63 63 LEU HD22 H 1 0.571 0.04 . 1 . . . . . . . . 4445 2 393 . 1 1 63 63 LEU HD23 H 1 0.571 0.04 . 1 . . . . . . . . 4445 2 394 . 1 1 64 64 GLY N N 15 104.003 0.1 . 1 . . . . . . . . 4445 2 395 . 1 1 64 64 GLY H H 1 7.231 0.04 . 1 . . . . . . . . 4445 2 396 . 1 1 64 64 GLY HA3 H 1 4.189 0.04 . 1 . . . . . . . . 4445 2 397 . 1 1 64 64 GLY HA2 H 1 3.660 0.04 . 1 . . . . . . . . 4445 2 398 . 1 1 65 65 THR N N 15 116.808 0.1 . 1 . . . . . . . . 4445 2 399 . 1 1 65 65 THR H H 1 8.360 0.04 . 1 . . . . . . . . 4445 2 400 . 1 1 65 65 THR HA H 1 4.196 0.04 . 1 . . . . . . . . 4445 2 401 . 1 1 65 65 THR HB H 1 4.000 0.04 . 1 . . . . . . . . 4445 2 402 . 1 1 65 65 THR HG21 H 1 1.135 0.04 . 1 . . . . . . . . 4445 2 403 . 1 1 65 65 THR HG22 H 1 1.135 0.04 . 1 . . . . . . . . 4445 2 404 . 1 1 65 65 THR HG23 H 1 1.135 0.04 . 1 . . . . . . . . 4445 2 405 . 1 1 66 66 VAL N N 15 123.522 0.1 . 1 . . . . . . . . 4445 2 406 . 1 1 66 66 VAL H H 1 8.225 0.04 . 1 . . . . . . . . 4445 2 407 . 1 1 66 66 VAL HA H 1 4.431 0.04 . 1 . . . . . . . . 4445 2 408 . 1 1 66 66 VAL HB H 1 2.113 0.04 . 1 . . . . . . . . 4445 2 409 . 1 1 66 66 VAL HG11 H 1 0.938 0.04 . 1 . . . . . . . . 4445 2 410 . 1 1 66 66 VAL HG12 H 1 0.938 0.04 . 1 . . . . . . . . 4445 2 411 . 1 1 66 66 VAL HG13 H 1 0.938 0.04 . 1 . . . . . . . . 4445 2 412 . 1 1 66 66 VAL HG21 H 1 0.842 0.04 . 1 . . . . . . . . 4445 2 413 . 1 1 66 66 VAL HG22 H 1 0.842 0.04 . 1 . . . . . . . . 4445 2 414 . 1 1 66 66 VAL HG23 H 1 0.842 0.04 . 1 . . . . . . . . 4445 2 415 . 1 1 67 67 GLU N N 15 123.646 0.1 . 1 . . . . . . . . 4445 2 416 . 1 1 67 67 GLU H H 1 8.940 0.04 . 1 . . . . . . . . 4445 2 417 . 1 1 67 67 GLU HA H 1 4.188 0.04 . 1 . . . . . . . . 4445 2 418 . 1 1 67 67 GLU HB2 H 1 2.129 0.04 . 1 . . . . . . . . 4445 2 419 . 1 1 67 67 GLU HB3 H 1 1.989 0.04 . 1 . . . . . . . . 4445 2 420 . 1 1 67 67 GLU HG2 H 1 2.385 0.04 . 1 . . . . . . . . 4445 2 421 . 1 1 68 68 ASP N N 15 124.144 0.1 . 1 . . . . . . . . 4445 2 422 . 1 1 68 68 ASP H H 1 8.901 0.04 . 1 . . . . . . . . 4445 2 423 . 1 1 68 68 ASP HA H 1 4.184 0.04 . 1 . . . . . . . . 4445 2 424 . 1 1 68 68 ASP HB2 H 1 2.640 0.04 . 1 . . . . . . . . 4445 2 425 . 1 1 68 68 ASP HB3 H 1 2.477 0.04 . 1 . . . . . . . . 4445 2 426 . 1 1 69 69 LYS N N 15 114.695 0.1 . 1 . . . . . . . . 4445 2 427 . 1 1 69 69 LYS H H 1 8.486 0.04 . 1 . . . . . . . . 4445 2 428 . 1 1 69 69 LYS HA H 1 3.762 0.04 . 1 . . . . . . . . 4445 2 429 . 1 1 69 69 LYS HB2 H 1 1.447 0.04 . 1 . . . . . . . . 4445 2 430 . 1 1 69 69 LYS HB3 H 1 1.339 0.04 . 1 . . . . . . . . 4445 2 431 . 1 1 69 69 LYS HG2 H 1 0.479 0.04 . 1 . . . . . . . . 4445 2 432 . 1 1 69 69 LYS HG3 H 1 0.213 0.04 . 1 . . . . . . . . 4445 2 433 . 1 1 69 69 LYS HD2 H 1 1.232 0.04 . 1 . . . . . . . . 4445 2 434 . 1 1 69 69 LYS HE2 H 1 2.750 0.04 . 1 . . . . . . . . 4445 2 435 . 1 1 70 70 TYR N N 15 115.814 0.1 . 1 . . . . . . . . 4445 2 436 . 1 1 70 70 TYR H H 1 6.823 0.04 . 1 . . . . . . . . 4445 2 437 . 1 1 70 70 TYR HA H 1 4.349 0.04 . 1 . . . . . . . . 4445 2 438 . 1 1 70 70 TYR HB2 H 1 3.128 0.04 . 1 . . . . . . . . 4445 2 439 . 1 1 70 70 TYR HB3 H 1 2.720 0.04 . 1 . . . . . . . . 4445 2 440 . 1 1 70 70 TYR HD1 H 1 7.219 0.04 . 1 . . . . . . . . 4445 2 441 . 1 1 70 70 TYR HE1 H 1 6.790 0.04 . 1 . . . . . . . . 4445 2 442 . 1 1 71 71 ARG N N 15 121.385 0.1 . 1 . . . . . . . . 4445 2 443 . 1 1 71 71 ARG H H 1 7.634 0.04 . 1 . . . . . . . . 4445 2 444 . 1 1 71 71 ARG HA H 1 3.129 0.04 . 1 . . . . . . . . 4445 2 445 . 1 1 71 71 ARG HB2 H 1 1.814 0.04 . 1 . . . . . . . . 4445 2 446 . 1 1 71 71 ARG HB3 H 1 1.748 0.04 . 1 . . . . . . . . 4445 2 447 . 1 1 71 71 ARG HG2 H 1 1.618 0.04 . 1 . . . . . . . . 4445 2 448 . 1 1 71 71 ARG HG3 H 1 1.460 0.04 . 1 . . . . . . . . 4445 2 449 . 1 1 71 71 ARG HD2 H 1 3.202 0.04 . 1 . . . . . . . . 4445 2 450 . 1 1 72 72 ARG N N 15 115.690 0.1 . 1 . . . . . . . . 4445 2 451 . 1 1 72 72 ARG H H 1 7.948 0.04 . 1 . . . . . . . . 4445 2 452 . 1 1 72 72 ARG HA H 1 4.019 0.04 . 1 . . . . . . . . 4445 2 453 . 1 1 72 72 ARG HB2 H 1 1.905 0.04 . 1 . . . . . . . . 4445 2 454 . 1 1 72 72 ARG HB3 H 1 1.692 0.04 . 1 . . . . . . . . 4445 2 455 . 1 1 72 72 ARG HG2 H 1 1.672 0.04 . 1 . . . . . . . . 4445 2 456 . 1 1 72 72 ARG HG3 H 1 1.559 0.04 . 1 . . . . . . . . 4445 2 457 . 1 1 72 72 ARG HD2 H 1 3.125 0.04 . 1 . . . . . . . . 4445 2 458 . 1 1 72 72 ARG HD3 H 1 3.052 0.04 . 1 . . . . . . . . 4445 2 459 . 1 1 73 73 ARG N N 15 116.187 0.1 . 1 . . . . . . . . 4445 2 460 . 1 1 73 73 ARG H H 1 7.334 0.04 . 1 . . . . . . . . 4445 2 461 . 1 1 73 73 ARG HA H 1 4.553 0.04 . 1 . . . . . . . . 4445 2 462 . 1 1 73 73 ARG HB2 H 1 2.106 0.04 . 1 . . . . . . . . 4445 2 463 . 1 1 73 73 ARG HB3 H 1 1.829 0.04 . 1 . . . . . . . . 4445 2 464 . 1 1 73 73 ARG HG2 H 1 1.419 0.04 . 1 . . . . . . . . 4445 2 465 . 1 1 73 73 ARG HG3 H 1 1.233 0.04 . 1 . . . . . . . . 4445 2 466 . 1 1 73 73 ARG HD2 H 1 2.540 0.04 . 1 . . . . . . . . 4445 2 467 . 1 1 74 74 PHE N N 15 120.787 0.1 . 1 . . . . . . . . 4445 2 468 . 1 1 74 74 PHE H H 1 7.441 0.04 . 1 . . . . . . . . 4445 2 469 . 1 1 74 74 PHE HA H 1 4.299 0.04 . 1 . . . . . . . . 4445 2 470 . 1 1 74 74 PHE HB2 H 1 2.556 0.04 . 1 . . . . . . . . 4445 2 471 . 1 1 74 74 PHE HB3 H 1 2.505 0.04 . 1 . . . . . . . . 4445 2 472 . 1 1 74 74 PHE HD1 H 1 6.791 0.04 . 1 . . . . . . . . 4445 2 473 . 1 1 74 74 PHE HE1 H 1 7.060 0.04 . 1 . . . . . . . . 4445 2 474 . 1 1 74 74 PHE HZ H 1 7.075 0.04 . 1 . . . . . . . . 4445 2 475 . 1 1 75 75 LYS N N 15 115.317 0.1 . 1 . . . . . . . . 4445 2 476 . 1 1 75 75 LYS H H 1 8.210 0.04 . 1 . . . . . . . . 4445 2 477 . 1 1 75 75 LYS HA H 1 3.780 0.04 . 1 . . . . . . . . 4445 2 478 . 1 1 75 75 LYS HB2 H 1 1.661 0.04 . 1 . . . . . . . . 4445 2 479 . 1 1 75 75 LYS HG2 H 1 1.051 0.04 . 1 . . . . . . . . 4445 2 480 . 1 1 75 75 LYS HG3 H 1 0.363 0.04 . 1 . . . . . . . . 4445 2 481 . 1 1 75 75 LYS HD2 H 1 1.396 0.04 . 1 . . . . . . . . 4445 2 482 . 1 1 75 75 LYS HD3 H 1 1.418 0.04 . 1 . . . . . . . . 4445 2 483 . 1 1 75 75 LYS HE2 H 1 2.662 0.04 . 1 . . . . . . . . 4445 2 484 . 1 1 76 76 TYR N N 15 117.554 0.1 . 1 . . . . . . . . 4445 2 485 . 1 1 76 76 TYR H H 1 7.358 0.04 . 1 . . . . . . . . 4445 2 486 . 1 1 76 76 TYR HA H 1 4.268 0.04 . 1 . . . . . . . . 4445 2 487 . 1 1 76 76 TYR HB2 H 1 3.098 0.04 . 1 . . . . . . . . 4445 2 488 . 1 1 76 76 TYR HB3 H 1 2.732 0.04 . 1 . . . . . . . . 4445 2 489 . 1 1 76 76 TYR HD1 H 1 7.484 0.04 . 1 . . . . . . . . 4445 2 490 . 1 1 76 76 TYR HE1 H 1 6.970 0.04 . 1 . . . . . . . . 4445 2 491 . 1 1 77 77 PHE N N 15 115.441 0.1 . 1 . . . . . . . . 4445 2 492 . 1 1 77 77 PHE H H 1 8.426 0.04 . 1 . . . . . . . . 4445 2 493 . 1 1 77 77 PHE HA H 1 4.234 0.04 . 1 . . . . . . . . 4445 2 494 . 1 1 77 77 PHE HB2 H 1 3.148 0.04 . 1 . . . . . . . . 4445 2 495 . 1 1 77 77 PHE HB3 H 1 3.050 0.04 . 1 . . . . . . . . 4445 2 496 . 1 1 77 77 PHE HD1 H 1 7.514 0.04 . 1 . . . . . . . . 4445 2 497 . 1 1 77 77 PHE HE1 H 1 7.495 0.04 . 1 . . . . . . . . 4445 2 498 . 1 1 77 77 PHE HZ H 1 7.440 0.04 . 1 . . . . . . . . 4445 2 499 . 1 1 78 78 LYS N N 15 119.716 0.1 . 1 . . . . . . . . 4445 2 500 . 1 1 78 78 LYS H H 1 6.920 0.04 . 1 . . . . . . . . 4445 2 501 . 1 1 78 78 LYS HA H 1 3.777 0.04 . 1 . . . . . . . . 4445 2 502 . 1 1 78 78 LYS HB2 H 1 1.813 0.04 . 1 . . . . . . . . 4445 2 503 . 1 1 78 78 LYS HB3 H 1 1.711 0.04 . 1 . . . . . . . . 4445 2 504 . 1 1 78 78 LYS HG2 H 1 1.586 0.04 . 1 . . . . . . . . 4445 2 505 . 1 1 78 78 LYS HG3 H 1 1.273 0.04 . 1 . . . . . . . . 4445 2 506 . 1 1 78 78 LYS HD2 H 1 1.380 0.04 . 1 . . . . . . . . 4445 2 507 . 1 1 78 78 LYS HD3 H 1 1.226 0.04 . 1 . . . . . . . . 4445 2 508 . 1 1 78 78 LYS HE2 H 1 2.798 0.04 . 1 . . . . . . . . 4445 2 509 . 1 1 79 79 ALA N N 15 122.154 0.1 . 1 . . . . . . . . 4445 2 510 . 1 1 79 79 ALA H H 1 8.775 0.04 . 1 . . . . . . . . 4445 2 511 . 1 1 79 79 ALA HA H 1 4.144 0.04 . 1 . . . . . . . . 4445 2 512 . 1 1 79 79 ALA HB1 H 1 1.397 0.04 . 1 . . . . . . . . 4445 2 513 . 1 1 79 79 ALA HB2 H 1 1.397 0.04 . 1 . . . . . . . . 4445 2 514 . 1 1 79 79 ALA HB3 H 1 1.397 0.04 . 1 . . . . . . . . 4445 2 515 . 1 1 80 80 THR N N 15 117.547 0.1 . 1 . . . . . . . . 4445 2 516 . 1 1 80 80 THR H H 1 8.091 0.04 . 1 . . . . . . . . 4445 2 517 . 1 1 80 80 THR HA H 1 3.979 0.04 . 1 . . . . . . . . 4445 2 518 . 1 1 80 80 THR HB H 1 3.982 0.04 . 1 . . . . . . . . 4445 2 519 . 1 1 80 80 THR HG21 H 1 1.178 0.04 . 1 . . . . . . . . 4445 2 520 . 1 1 80 80 THR HG22 H 1 1.178 0.04 . 1 . . . . . . . . 4445 2 521 . 1 1 80 80 THR HG23 H 1 1.178 0.04 . 1 . . . . . . . . 4445 2 522 . 1 1 81 81 ILE N N 15 121.906 0.1 . 1 . . . . . . . . 4445 2 523 . 1 1 81 81 ILE H H 1 8.471 0.04 . 1 . . . . . . . . 4445 2 524 . 1 1 81 81 ILE HA H 1 3.457 0.04 . 1 . . . . . . . . 4445 2 525 . 1 1 81 81 ILE HB H 1 1.867 0.04 . 1 . . . . . . . . 4445 2 526 . 1 1 81 81 ILE HG21 H 1 0.696 0.04 . 1 . . . . . . . . 4445 2 527 . 1 1 81 81 ILE HG22 H 1 0.696 0.04 . 1 . . . . . . . . 4445 2 528 . 1 1 81 81 ILE HG23 H 1 0.696 0.04 . 1 . . . . . . . . 4445 2 529 . 1 1 81 81 ILE HG12 H 1 1.937 0.04 . 1 . . . . . . . . 4445 2 530 . 1 1 81 81 ILE HG13 H 1 0.733 0.04 . 1 . . . . . . . . 4445 2 531 . 1 1 81 81 ILE HD11 H 1 0.957 0.04 . 1 . . . . . . . . 4445 2 532 . 1 1 81 81 ILE HD12 H 1 0.957 0.04 . 1 . . . . . . . . 4445 2 533 . 1 1 81 81 ILE HD13 H 1 0.957 0.04 . 1 . . . . . . . . 4445 2 534 . 1 1 82 82 ALA N N 15 121.718 0.1 . 1 . . . . . . . . 4445 2 535 . 1 1 82 82 ALA H H 1 8.138 0.04 . 1 . . . . . . . . 4445 2 536 . 1 1 82 82 ALA HA H 1 4.115 0.04 . 1 . . . . . . . . 4445 2 537 . 1 1 82 82 ALA HB1 H 1 1.502 0.04 . 1 . . . . . . . . 4445 2 538 . 1 1 82 82 ALA HB2 H 1 1.502 0.04 . 1 . . . . . . . . 4445 2 539 . 1 1 82 82 ALA HB3 H 1 1.502 0.04 . 1 . . . . . . . . 4445 2 540 . 1 1 83 83 ASP N N 15 119.216 0.1 . 1 . . . . . . . . 4445 2 541 . 1 1 83 83 ASP H H 1 7.677 0.04 . 1 . . . . . . . . 4445 2 542 . 1 1 83 83 ASP HA H 1 4.389 0.04 . 1 . . . . . . . . 4445 2 543 . 1 1 83 83 ASP HB2 H 1 2.770 0.04 . 1 . . . . . . . . 4445 2 544 . 1 1 83 83 ASP HB3 H 1 2.735 0.04 . 1 . . . . . . . . 4445 2 545 . 1 1 84 84 LEU N N 15 119.299 0.1 . 1 . . . . . . . . 4445 2 546 . 1 1 84 84 LEU H H 1 8.388 0.04 . 1 . . . . . . . . 4445 2 547 . 1 1 84 84 LEU HA H 1 4.023 0.04 . 1 . . . . . . . . 4445 2 548 . 1 1 84 84 LEU HB2 H 1 1.999 0.04 . 1 . . . . . . . . 4445 2 549 . 1 1 84 84 LEU HB3 H 1 1.393 0.04 . 1 . . . . . . . . 4445 2 550 . 1 1 84 84 LEU HG H 1 1.972 0.04 . 1 . . . . . . . . 4445 2 551 . 1 1 84 84 LEU HD11 H 1 0.876 0.04 . 1 . . . . . . . . 4445 2 552 . 1 1 84 84 LEU HD12 H 1 0.876 0.04 . 1 . . . . . . . . 4445 2 553 . 1 1 84 84 LEU HD13 H 1 0.876 0.04 . 1 . . . . . . . . 4445 2 554 . 1 1 84 84 LEU HD21 H 1 0.903 0.04 . 1 . . . . . . . . 4445 2 555 . 1 1 84 84 LEU HD22 H 1 0.903 0.04 . 1 . . . . . . . . 4445 2 556 . 1 1 84 84 LEU HD23 H 1 0.903 0.04 . 1 . . . . . . . . 4445 2 557 . 1 1 85 85 SER N N 15 116.046 0.1 . 1 . . . . . . . . 4445 2 558 . 1 1 85 85 SER H H 1 8.783 0.04 . 1 . . . . . . . . 4445 2 559 . 1 1 85 85 SER HA H 1 4.026 0.04 . 1 . . . . . . . . 4445 2 560 . 1 1 85 85 SER HB2 H 1 3.984 0.04 . 1 . . . . . . . . 4445 2 561 . 1 1 86 86 LYS N N 15 120.968 0.1 . 1 . . . . . . . . 4445 2 562 . 1 1 86 86 LYS H H 1 7.648 0.04 . 1 . . . . . . . . 4445 2 563 . 1 1 86 86 LYS HA H 1 4.107 0.04 . 1 . . . . . . . . 4445 2 564 . 1 1 86 86 LYS HB2 H 1 1.950 0.04 . 1 . . . . . . . . 4445 2 565 . 1 1 86 86 LYS HG2 H 1 1.563 0.04 . 1 . . . . . . . . 4445 2 566 . 1 1 86 86 LYS HD2 H 1 1.658 0.04 . 1 . . . . . . . . 4445 2 567 . 1 1 87 87 LYS N N 15 118.922 0.1 . 1 . . . . . . . . 4445 2 568 . 1 1 87 87 LYS H H 1 7.753 0.04 . 1 . . . . . . . . 4445 2 569 . 1 1 87 87 LYS HA H 1 4.128 0.04 . 1 . . . . . . . . 4445 2 570 . 1 1 87 87 LYS HB2 H 1 1.786 0.04 . 1 . . . . . . . . 4445 2 571 . 1 1 87 87 LYS HB3 H 1 1.415 0.04 . 1 . . . . . . . . 4445 2 572 . 1 1 87 87 LYS HG2 H 1 1.602 0.04 . 1 . . . . . . . . 4445 2 573 . 1 1 87 87 LYS HG3 H 1 1.536 0.04 . 1 . . . . . . . . 4445 2 574 . 1 1 87 87 LYS HD2 H 1 1.915 0.04 . 1 . . . . . . . . 4445 2 575 . 1 1 87 87 LYS HD3 H 1 1.399 0.04 . 1 . . . . . . . . 4445 2 576 . 1 1 88 88 ARG N N 15 119.967 0.1 . 1 . . . . . . . . 4445 2 577 . 1 1 88 88 ARG H H 1 7.871 0.04 . 1 . . . . . . . . 4445 2 578 . 1 1 88 88 ARG HA H 1 4.093 0.04 . 1 . . . . . . . . 4445 2 579 . 1 1 88 88 ARG HB2 H 1 1.910 0.04 . 1 . . . . . . . . 4445 2 580 . 1 1 88 88 ARG HG2 H 1 1.626 0.04 . 1 . . . . . . . . 4445 2 581 . 1 1 89 89 SER N N 15 114.446 0.1 . 1 . . . . . . . . 4445 2 582 . 1 1 89 89 SER H H 1 8.029 0.04 . 1 . . . . . . . . 4445 2 583 . 1 1 89 89 SER HA H 1 4.433 0.04 . 1 . . . . . . . . 4445 2 584 . 1 1 89 89 SER HB2 H 1 3.903 0.04 . 1 . . . . . . . . 4445 2 585 . 1 1 90 90 SER N N 15 116.880 0.1 . 1 . . . . . . . . 4445 2 586 . 1 1 90 90 SER H H 1 8.017 0.04 . 1 . . . . . . . . 4445 2 587 . 1 1 90 90 SER HA H 1 4.452 0.04 . 1 . . . . . . . . 4445 2 588 . 1 1 90 90 SER HB2 H 1 3.900 0.04 . 1 . . . . . . . . 4445 2 589 . 1 1 91 91 GLU N N 15 127.127 0.1 . 1 . . . . . . . . 4445 2 590 . 1 1 91 91 GLU H H 1 7.813 0.04 . 1 . . . . . . . . 4445 2 591 . 1 1 91 91 GLU HA H 1 3.896 0.04 . 1 . . . . . . . . 4445 2 592 . 1 1 91 91 GLU HB2 H 1 2.450 0.04 . 1 . . . . . . . . 4445 2 593 . 1 1 91 91 GLU HB3 H 1 2.387 0.04 . 1 . . . . . . . . 4445 2 594 . 1 1 91 91 GLU HG2 H 1 1.978 0.04 . 1 . . . . . . . . 4445 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants _Coupling_constant_list.Entry_ID 4445 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $conditions-1 _Coupling_constant_list.Spectrometer_frequency_1H . _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4445 1 stop_ loop_ _Coupling_constant_software.Software_ID _Coupling_constant_software.Software_label _Coupling_constant_software.Method_ID _Coupling_constant_software.Method_label _Coupling_constant_software.Entry_ID _Coupling_constant_software.Coupling_constant_list_ID 1 $NMRPIPE . . 4445 1 2 $XEASY . . 4445 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 10 10 MET H . . . . 1 1 10 10 MET HA . . . 7.75 . . . . . . . . . . . . . . 4445 1 2 3JHNHA . 1 1 11 11 GLU H . . . . 1 1 11 11 GLU HA . . . 6.70 . . . . . . . . . . . . . . 4445 1 3 3JHNHA . 1 1 12 12 LEU H . . . . 1 1 12 12 LEU HA . . . 6.80 . . . . . . . . . . . . . . 4445 1 4 3JHNHA . 1 1 13 13 ASN H . . . . 1 1 13 13 ASN HA . . . 3.91 . . . . . . . . . . . . . . 4445 1 5 3JHNHA . 1 1 15 15 LEU H . . . . 1 1 15 15 LEU HA . . . 4.89 . . . . . . . . . . . . . . 4445 1 6 3JHNHA . 1 1 16 16 ARG H . . . . 1 1 16 16 ARG HA . . . 5.28 . . . . . . . . . . . . . . 4445 1 7 3JHNHA . 1 1 17 17 MET H . . . . 1 1 17 17 MET HA . . . 5.04 . . . . . . . . . . . . . . 4445 1 8 3JHNHA . 1 1 18 18 THR H . . . . 1 1 18 18 THR HA . . . 4.73 . . . . . . . . . . . . . . 4445 1 9 3JHNHA . 1 1 19 19 TYR H . . . . 1 1 19 19 TYR HA . . . 4.33 . . . . . . . . . . . . . . 4445 1 10 3JHNHA . 1 1 20 20 GLU H . . . . 1 1 20 20 GLU HA . . . 4.41 . . . . . . . . . . . . . . 4445 1 11 3JHNHA . 1 1 21 21 ARG H . . . . 1 1 21 21 ARG HA . . . 6.25 . . . . . . . . . . . . . . 4445 1 12 3JHNHA . 1 1 23 23 ARG H . . . . 1 1 23 23 ARG HA . . . 4.57 . . . . . . . . . . . . . . 4445 1 13 3JHNHA . 1 1 24 24 GLU H . . . . 1 1 24 24 GLU HA . . . 4.52 . . . . . . . . . . . . . . 4445 1 14 3JHNHA . 1 1 25 25 LEU H . . . . 1 1 25 25 LEU HA . . . 4.97 . . . . . . . . . . . . . . 4445 1 15 3JHNHA . 1 1 26 26 SER H . . . . 1 1 26 26 SER HA . . . 4.01 . . . . . . . . . . . . . . 4445 1 16 3JHNHA . 1 1 27 27 LEU H . . . . 1 1 27 27 LEU HA . . . 5.39 . . . . . . . . . . . . . . 4445 1 17 3JHNHA . 1 1 28 28 ASN H . . . . 1 1 28 28 ASN HA . . . 5.46 . . . . . . . . . . . . . . 4445 1 18 3JHNHA . 1 1 29 29 LEU H . . . . 1 1 29 29 LEU HA . . . 5.04 . . . . . . . . . . . . . . 4445 1 19 3JHNHA . 1 1 31 31 ASN H . . . . 1 1 31 31 ASN HA . . . 7.14 . . . . . . . . . . . . . . 4445 1 20 3JHNHA . 1 1 32 32 ARG H . . . . 1 1 32 32 ARG HA . . . 10.57 . . . . . . . . . . . . . . 4445 1 21 3JHNHA . 1 1 34 34 VAL H . . . . 1 1 34 34 VAL HA . . . 11.18 . . . . . . . . . . . . . . 4445 1 22 3JHNHA . 1 1 37 37 VAL H . . . . 1 1 37 37 VAL HA . . . 10.89 . . . . . . . . . . . . . . 4445 1 23 3JHNHA . 1 1 40 40 PHE H . . . . 1 1 40 40 PHE HA . . . 3.15 . . . . . . . . . . . . . . 4445 1 24 3JHNHA . 1 1 41 41 MET H . . . . 1 1 41 41 MET HA . . . 9.94 . . . . . . . . . . . . . . 4445 1 25 3JHNHA . 1 1 46 46 LEU H . . . . 1 1 46 46 LEU HA . . . 4.75 . . . . . . . . . . . . . . 4445 1 26 3JHNHA . 1 1 47 47 LYS H . . . . 1 1 47 47 LYS HA . . . 4.32 . . . . . . . . . . . . . . 4445 1 27 3JHNHA . 1 1 48 48 LYS H . . . . 1 1 48 48 LYS HA . . . 7.10 . . . . . . . . . . . . . . 4445 1 28 3JHNHA . 1 1 49 49 MET H . . . . 1 1 49 49 MET HA . . . 4.53 . . . . . . . . . . . . . . 4445 1 29 3JHNHA . 1 1 50 50 ALA H . . . . 1 1 50 50 ALA HA . . . 5.22 . . . . . . . . . . . . . . 4445 1 30 3JHNHA . 1 1 51 51 ALA H . . . . 1 1 51 51 ALA HA . . . 6.59 . . . . . . . . . . . . . . 4445 1 31 3JHNHA . 1 1 55 55 MET H . . . . 1 1 55 55 MET HA . . . 9.45 . . . . . . . . . . . . . . 4445 1 32 3JHNHA . 1 1 56 56 ASN H . . . . 1 1 56 56 ASN HA . . . 7.93 . . . . . . . . . . . . . . 4445 1 33 3JHNHA . 1 1 59 59 ALA H . . . . 1 1 59 59 ALA HA . . . 6.56 . . . . . . . . . . . . . . 4445 1 34 3JHNHA . 1 1 60 60 PHE H . . . . 1 1 60 60 PHE HA . . . 5.12 . . . . . . . . . . . . . . 4445 1 35 3JHNHA . 1 1 61 61 ALA H . . . . 1 1 61 61 ALA HA . . . 4.80 . . . . . . . . . . . . . . 4445 1 36 3JHNHA . 1 1 63 63 LEU H . . . . 1 1 63 63 LEU HA . . . 6.32 . . . . . . . . . . . . . . 4445 1 37 3JHNHA . 1 1 67 67 GLU H . . . . 1 1 67 67 GLU HA . . . 4.46 . . . . . . . . . . . . . . 4445 1 38 3JHNHA . 1 1 69 69 LYS H . . . . 1 1 69 69 LYS HA . . . 2.16 . . . . . . . . . . . . . . 4445 1 39 3JHNHA . 1 1 71 71 ARG H . . . . 1 1 71 71 ARG HA . . . 3.27 . . . . . . . . . . . . . . 4445 1 40 3JHNHA . 1 1 72 72 ARG H . . . . 1 1 72 72 ARG HA . . . 5.46 . . . . . . . . . . . . . . 4445 1 41 3JHNHA . 1 1 74 74 PHE H . . . . 1 1 74 74 PHE HA . . . 2.81 . . . . . . . . . . . . . . 4445 1 42 3JHNHA . 1 1 75 75 LYS H . . . . 1 1 75 75 LYS HA . . . 1.56 . . . . . . . . . . . . . . 4445 1 43 3JHNHA . 1 1 76 76 TYR H . . . . 1 1 76 76 TYR HA . . . 7.12 . . . . . . . . . . . . . . 4445 1 44 3JHNHA . 1 1 80 80 THR H . . . . 1 1 80 80 THR HA . . . 4.91 . . . . . . . . . . . . . . 4445 1 45 3JHNHA . 1 1 81 81 ILE H . . . . 1 1 81 81 ILE HA . . . 4.74 . . . . . . . . . . . . . . 4445 1 46 3JHNHA . 1 1 82 82 ALA H . . . . 1 1 82 82 ALA HA . . . 4.45 . . . . . . . . . . . . . . 4445 1 47 3JHNHA . 1 1 83 83 ASP H . . . . 1 1 83 83 ASP HA . . . 6.22 . . . . . . . . . . . . . . 4445 1 48 3JHNHA . 1 1 84 84 LEU H . . . . 1 1 84 84 LEU HA . . . 4.85 . . . . . . . . . . . . . . 4445 1 49 3JHNHA . 1 1 85 85 SER H . . . . 1 1 85 85 SER HA . . . 4.45 . . . . . . . . . . . . . . 4445 1 50 3JHNHA . 1 1 86 86 LYS H . . . . 1 1 86 86 LYS HA . . . 6.12 . . . . . . . . . . . . . . 4445 1 51 3JHNHA . 1 1 87 87 LYS H . . . . 1 1 87 87 LYS HA . . . 6.98 . . . . . . . . . . . . . . 4445 1 52 3JHNHA . 1 1 90 90 SER H . . . . 1 1 90 90 SER HA . . . 10.20 . . . . . . . . . . . . . . 4445 1 53 3JHNHA . 1 1 91 91 GLU H . . . . 1 1 91 91 GLU HA . . . 8.18 . . . . . . . . . . . . . . 4445 1 stop_ save_