data_4841 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4841 _Entry.Title ; 1H, 15N and 13C chemical shift assignments for the PAH2 domain of mSin3B complexed to Mad1-SID ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2000-09-27 _Entry.Accession_date 2000-09-27 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Christian Spronk . A.E.M. . 4841 2 Jacobus Jansen . F.A. . 4841 3 Marco Tessari . . . 4841 4 Anita Kaan . M. . 4841 5 Jan Aelen . . . 4841 6 Edwin Lasonder . . . 4841 7 Hendrik Stunnenberg . G. . 4841 8 Geerten Vuister . W. . 4841 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4841 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 114 4841 '1H chemical shifts' 816 4841 '13C chemical shifts' 439 4841 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 . . 2003-06-02 . update BMRB 'addition of the relationship loop' 4841 2 . . 2001-04-26 . original author 'original release' 4841 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5457 'assignment of SID24 in complex with PAH2 domain of mSin3B' 4841 BMRB 5808 'PAH2 domain of mSin3B with SID24 complex' 4841 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4841 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21262923 _Citation.DOI . _Citation.PubMed_ID 11370785 _Citation.Full_citation . _Citation.Title ; Letter to the Editor: Sequence-specific Assignment of the PAH2 Domain of Sin3B free and bound to Mad1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 19 _Citation.Journal_issue 4 _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 377 _Citation.Page_last 378 _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 Christian Spronk . A.E.M. . 4841 1 2 Jacobus Jansen . F.A. . 4841 1 3 Marco Tessari . . . 4841 1 4 Anita Kaan . M. . 4841 1 5 Jan Aelen . . . 4841 1 6 Edwin Lasonder . . . 4841 1 7 Hendrik Stunnenberg . G. . 4841 1 8 Geerten Vuister . W. . 4841 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Sin3 4841 1 Mad1 4841 1 'transcriptional regulator' 4841 1 'protein-peptide complex' 4841 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4841 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8520220 _Citation.Full_citation 'Delaglio, F. et al. J. Biomol. NMR 6, 277-293 (1995)' _Citation.Title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 6 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 277 _Citation.Page_last 293 _Citation.Year 1995 _Citation.Details ; The NMRPipe system is a UNIX software environment of processing, graphics, and analysis tools designed to meet current routine and research-oriented multidimensional processing requirements, and to anticipate and accommodate future demands and developments. The system is based on UNIX pipes, which allow programs running simultaneously to exchange streams of data under user control. In an NMRPipe processing scheme, a stream of spectral data flows through a pipeline of processing programs, each of which performs one component of the overall scheme, such as Fourier transformation or linear prediction. Complete multidimensional processing schemes are constructed as simple UNIX shell scripts. The processing modules themselves maintain and exploit accurate records of data sizes, detection modes, and calibration information in all dimensions, so that schemes can be constructed without the need to explicitly define or anticipate data sizes or storage details of real and imaginary channels during processing. The asynchronous pipeline scheme provides other substantial advantages, including high flexibility, favorable processing speeds, choice of both all-in-memory and disk-bound processing, easy adaptation to different data formats, simpler software development and maintenance, and the ability to distribute processing tasks on multi-CPU computers and computer networks. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 F. Delaglio F. . . 4841 2 2 S. Grzesiek S. . . 4841 2 3 'G. W.' Vuister G. W. . 4841 2 4 G. Zhu G. . . 4841 2 5 J. Pfeifer J. . . 4841 2 6 A. Bax A. . . 4841 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 4841 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation 'Ch. Bartels, et al. J. Biomol. NMR 5, 1-10 (1995)' _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref_3 _Citation.Sf_category citations _Citation.Sf_framecode ref_3 _Citation.Entry_ID 4841 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9757107 _Citation.Full_citation 'Brunger, A.T. et al. Acta Cryst. D54, 905-921 (1998)' _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. . 4841 4 2 'P. D.' Adams P. D. . 4841 4 3 'G. M.' Clore G. M. . 4841 4 4 'W. L.' DeLano W. L. . 4841 4 5 P. Gros P. . . 4841 4 6 'R. W.' Grosse-Kunstleve R. W. . 4841 4 7 'J. S.' Jiang J. S. . 4841 4 8 J. Kuszewski J. . . 4841 4 9 M. Nilges M. . . 4841 4 10 'N. S.' Pannu N. S. . 4841 4 11 'R. J.' Read R. J. . 4841 4 12 'L. M.' Rice L. M. . 4841 4 13 T. Simonson T. . . 4841 4 14 'G. L.' Warren G. L. . 4841 4 stop_ save_ save_ref_4 _Citation.Sf_category citations _Citation.Sf_framecode ref_4 _Citation.Entry_ID 4841 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9199409 _Citation.Full_citation 'Nilges, M. et al. J. Mol. Biol. 269, 408-422 (1997)' _Citation.Title 'Automated NOESY interpretation with ambiguous distance restraints: the refined NMR solution structure of the pleckstrin homology domain from beta-spectrin.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 269 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0022-2836 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 408 _Citation.Page_last 422 _Citation.Year 1997 _Citation.Details ; We have used a novel, largely automated, calculation method to refine the NMR solution structure of the pleckstrin homology domain of beta-spectrin. The method is called ARIA for Ambiguous Restraints for Iterative Assignment. The starting point for ARIA is an almost complete assignment of the proton chemical shifts, and a list of partially assigned NOEs, mostly sequential and secondary structure NOEs. The restraint list is then augmented by automatically interpreting peak lists generated by automated peak-picking. The central task of ARIA is the assignment of ambiguous NOEs during the structure calculation using a combination of ambiguous distance restraints and an iterative assignment strategy. In addition, ARIA calibrates ambiguous NOEs to derive distance restraints, merges overlapping data sets to remove duplicate information, and uses empirical rules to identify erroneous peaks. While the distance restraints for the structure calculations were exclusively extracted from homonuclear 2D experiments, ARIA is especially suited for the analysis of multidimensional spectra. Applied to the pleckstrin homology domain, ARIA generated structures of good quality, and of sufficiently high accuracy to solve the X-ray crystal structure of the same domain by molecular replacement. The comparison of the free NMR solution structure to the X-ray structure, which is complexed to D-myo-inositol-1,4,5-triphosphate, shows that the ligand primarily induces a disorder-order transition in the binding loops, which are disordered in the NMR ensemble but well ordered in the crystal. The structural core of the protein is unaffected, as evidenced by a backbone root-mean-square difference between the average NMR coordinates and the X-ray crystal structure for the secondary structure elements of less than 0.6 A. ; 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 M. Nilges M. . . 4841 5 2 'M. J.' Macias M. J. . 4841 5 3 'S. I.' O'Donoghue S. I. . 4841 5 4 H. Oschkinat H. . . 4841 5 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_mSin3B-PAH2_Mad1 _Assembly.Sf_category assembly _Assembly.Sf_framecode mSin3B-PAH2_Mad1 _Assembly.Entry_ID 4841 _Assembly.ID 1 _Assembly.Name 'mSin3B-PAH2 complexed to Mad1' _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 heterodimer 4841 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 PAH2 1 $PAH2 . . . native . . . . . 4841 1 2 Mad1 2 $Mad1 . . . native . . . . . 4841 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'mSin3B-PAH2 complexed to Mad1' system 4841 1 'mSin3B-PAH2 Mad1' abbreviation 4841 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'transcriptional regulator' 4841 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PAH2 _Entity.Sf_category entity _Entity.Sf_framecode PAH2 _Entity.Entry_ID 4841 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'mSin3B-PAH2 domain' _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 ; ESDSVEFNNAISYVNKIKTR FLDHPEIYRSFLEILHTYQK EQLHTKGRPFRGMSEEEVFT EVANLFRGQEDLLSEFGQFL PEAKRSLFTGNGSAEMNSGQ KNEEK ; _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 105 _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . GenBank EDL90864 . 'rCG38713, isoform CRA_f [Rattus norvegicus]' . . . . . 100.00 841 98.10 98.10 1.92e-54 . . . . 4841 1 . . GenBank EDL90863 . 'rCG38713, isoform CRA_e [Rattus norvegicus]' . . . . . 100.00 231 98.10 98.10 1.12e-53 . . . . 4841 1 . . GenBank EDL10815 . 'transcriptional regulator, SIN3B (yeast), isoform CRA_c [Mus musculus]' . . . . . 100.00 893 99.05 99.05 4.64e-55 . . . . 4841 1 . . GenBank AAH51536 . 'Sin3b protein [Mus musculus]' . . . . . 100.00 190 99.05 99.05 1.52e-54 . . . . 4841 1 . . PDB 2F05 . 'Solution Structure Of Free Pah2 Domain Of Msin3b' . . . . . 100.00 105 99.05 99.05 4.80e-54 . . . . 4841 1 . . PDB 1PD7 . 'Extended Sid Of Mad1 Bound To The Pah2 Domain Of Msin3b' . . . . . 80.00 85 100.00 100.00 4.32e-42 . . . . 4841 1 . . PDB 1E91 . 'Structure Of The Complex Of The Mad1-Sin3b Interaction Domains' . . . . . 80.00 85 100.00 100.00 4.32e-42 . . . . 4841 1 . . BMRB 6899 . 'PAH2 domain' . . . . . 100.00 105 100.00 100.00 1.69e-54 . . . . 4841 1 . . BMRB 5808 . 'PAH2 domain' . . . . . 100.00 105 100.00 100.00 1.69e-54 . . . . 4841 1 . . BMRB 5457 . mSin3B . . . . . 100.00 105 100.00 100.00 1.69e-54 . . . . 4841 1 . . BMRB 4874 . 'mSin3B-PAH2 domain' . . . . . 100.00 105 100.00 100.00 1.69e-54 . . . . 4841 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'mSin3B-PAH2 domain' common 4841 1 mSin3B-PAH2 abbreviation 4841 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 . GLU . 4841 1 2 . SER . 4841 1 3 . ASP . 4841 1 4 . SER . 4841 1 5 . VAL . 4841 1 6 . GLU . 4841 1 7 . PHE . 4841 1 8 . ASN . 4841 1 9 . ASN . 4841 1 10 . ALA . 4841 1 11 . ILE . 4841 1 12 . SER . 4841 1 13 . TYR . 4841 1 14 . VAL . 4841 1 15 . ASN . 4841 1 16 . LYS . 4841 1 17 . ILE . 4841 1 18 . LYS . 4841 1 19 . THR . 4841 1 20 . ARG . 4841 1 21 . PHE . 4841 1 22 . LEU . 4841 1 23 . ASP . 4841 1 24 . HIS . 4841 1 25 . PRO . 4841 1 26 . GLU . 4841 1 27 . ILE . 4841 1 28 . TYR . 4841 1 29 . ARG . 4841 1 30 . SER . 4841 1 31 . PHE . 4841 1 32 . LEU . 4841 1 33 . GLU . 4841 1 34 . ILE . 4841 1 35 . LEU . 4841 1 36 . HIS . 4841 1 37 . THR . 4841 1 38 . TYR . 4841 1 39 . GLN . 4841 1 40 . LYS . 4841 1 41 . GLU . 4841 1 42 . GLN . 4841 1 43 . LEU . 4841 1 44 . HIS . 4841 1 45 . THR . 4841 1 46 . LYS . 4841 1 47 . GLY . 4841 1 48 . ARG . 4841 1 49 . PRO . 4841 1 50 . PHE . 4841 1 51 . ARG . 4841 1 52 . GLY . 4841 1 53 . MET . 4841 1 54 . SER . 4841 1 55 . GLU . 4841 1 56 . GLU . 4841 1 57 . GLU . 4841 1 58 . VAL . 4841 1 59 . PHE . 4841 1 60 . THR . 4841 1 61 . GLU . 4841 1 62 . VAL . 4841 1 63 . ALA . 4841 1 64 . ASN . 4841 1 65 . LEU . 4841 1 66 . PHE . 4841 1 67 . ARG . 4841 1 68 . GLY . 4841 1 69 . GLN . 4841 1 70 . GLU . 4841 1 71 . ASP . 4841 1 72 . LEU . 4841 1 73 . LEU . 4841 1 74 . SER . 4841 1 75 . GLU . 4841 1 76 . PHE . 4841 1 77 . GLY . 4841 1 78 . GLN . 4841 1 79 . PHE . 4841 1 80 . LEU . 4841 1 81 . PRO . 4841 1 82 . GLU . 4841 1 83 . ALA . 4841 1 84 . LYS . 4841 1 85 . ARG . 4841 1 86 . SER . 4841 1 87 . LEU . 4841 1 88 . PHE . 4841 1 89 . THR . 4841 1 90 . GLY . 4841 1 91 . ASN . 4841 1 92 . GLY . 4841 1 93 . SER . 4841 1 94 . ALA . 4841 1 95 . GLU . 4841 1 96 . MET . 4841 1 97 . ASN . 4841 1 98 . SER . 4841 1 99 . GLY . 4841 1 100 . GLN . 4841 1 101 . LYS . 4841 1 102 . ASN . 4841 1 103 . GLU . 4841 1 104 . GLU . 4841 1 105 . LYS . 4841 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 . GLU 1 1 4841 1 . SER 2 2 4841 1 . ASP 3 3 4841 1 . SER 4 4 4841 1 . VAL 5 5 4841 1 . GLU 6 6 4841 1 . PHE 7 7 4841 1 . ASN 8 8 4841 1 . ASN 9 9 4841 1 . ALA 10 10 4841 1 . ILE 11 11 4841 1 . SER 12 12 4841 1 . TYR 13 13 4841 1 . VAL 14 14 4841 1 . ASN 15 15 4841 1 . LYS 16 16 4841 1 . ILE 17 17 4841 1 . LYS 18 18 4841 1 . THR 19 19 4841 1 . ARG 20 20 4841 1 . PHE 21 21 4841 1 . LEU 22 22 4841 1 . ASP 23 23 4841 1 . HIS 24 24 4841 1 . PRO 25 25 4841 1 . GLU 26 26 4841 1 . ILE 27 27 4841 1 . TYR 28 28 4841 1 . ARG 29 29 4841 1 . SER 30 30 4841 1 . PHE 31 31 4841 1 . LEU 32 32 4841 1 . GLU 33 33 4841 1 . ILE 34 34 4841 1 . LEU 35 35 4841 1 . HIS 36 36 4841 1 . THR 37 37 4841 1 . TYR 38 38 4841 1 . GLN 39 39 4841 1 . LYS 40 40 4841 1 . GLU 41 41 4841 1 . GLN 42 42 4841 1 . LEU 43 43 4841 1 . HIS 44 44 4841 1 . THR 45 45 4841 1 . LYS 46 46 4841 1 . GLY 47 47 4841 1 . ARG 48 48 4841 1 . PRO 49 49 4841 1 . PHE 50 50 4841 1 . ARG 51 51 4841 1 . GLY 52 52 4841 1 . MET 53 53 4841 1 . SER 54 54 4841 1 . GLU 55 55 4841 1 . GLU 56 56 4841 1 . GLU 57 57 4841 1 . VAL 58 58 4841 1 . PHE 59 59 4841 1 . THR 60 60 4841 1 . GLU 61 61 4841 1 . VAL 62 62 4841 1 . ALA 63 63 4841 1 . ASN 64 64 4841 1 . LEU 65 65 4841 1 . PHE 66 66 4841 1 . ARG 67 67 4841 1 . GLY 68 68 4841 1 . GLN 69 69 4841 1 . GLU 70 70 4841 1 . ASP 71 71 4841 1 . LEU 72 72 4841 1 . LEU 73 73 4841 1 . SER 74 74 4841 1 . GLU 75 75 4841 1 . PHE 76 76 4841 1 . GLY 77 77 4841 1 . GLN 78 78 4841 1 . PHE 79 79 4841 1 . LEU 80 80 4841 1 . PRO 81 81 4841 1 . GLU 82 82 4841 1 . ALA 83 83 4841 1 . LYS 84 84 4841 1 . ARG 85 85 4841 1 . SER 86 86 4841 1 . LEU 87 87 4841 1 . PHE 88 88 4841 1 . THR 89 89 4841 1 . GLY 90 90 4841 1 . ASN 91 91 4841 1 . GLY 92 92 4841 1 . SER 93 93 4841 1 . ALA 94 94 4841 1 . GLU 95 95 4841 1 . MET 96 96 4841 1 . ASN 97 97 4841 1 . SER 98 98 4841 1 . GLY 99 99 4841 1 . GLN 100 100 4841 1 . LYS 101 101 4841 1 . ASN 102 102 4841 1 . GLU 103 103 4841 1 . GLU 104 104 4841 1 . LYS 105 105 4841 1 stop_ save_ save_Mad1 _Entity.Sf_category entity _Entity.Sf_framecode Mad1 _Entity.Entry_ID 4841 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'Sin interaction domain of human Mad1' _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 NIQMLLEAADYLE _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 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2003-08-21 loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Sin interaction domain of human Mad1' common 4841 2 Mad1-SID abbreviation 4841 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 201 ASN . 4841 2 2 202 ILE . 4841 2 3 203 GLN . 4841 2 4 204 MET . 4841 2 5 205 LEU . 4841 2 6 206 LEU . 4841 2 7 207 GLU . 4841 2 8 208 ALA . 4841 2 9 209 ALA . 4841 2 10 210 ASP . 4841 2 11 211 TYR . 4841 2 12 212 LEU . 4841 2 13 213 GLU . 4841 2 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 . ASN 1 1 4841 2 . ILE 2 2 4841 2 . GLN 3 3 4841 2 . MET 4 4 4841 2 . LEU 5 5 4841 2 . LEU 6 6 4841 2 . GLU 7 7 4841 2 . ALA 8 8 4841 2 . ALA 9 9 4841 2 . ASP 10 10 4841 2 . TYR 11 11 4841 2 . LEU 12 12 4841 2 . GLU 13 13 4841 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4841 _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 $PAH2 . 10090 organism . 'Mus musculus' mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . SIN3B . . . . 4841 1 2 2 $Mad1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . MAD1 . . . . 4841 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 4841 _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 $PAH2 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli pBL21 . . . . . . . . . . . . plasmid . . pGEX2T . . . . . . 4841 1 2 2 $Mad1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4841 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Typical_sample _Sample.Sf_category sample _Sample.Sf_framecode Typical_sample _Sample.Entry_ID 4841 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Trace amounts of Sodium azide and protease inhibitors were added for conservation' _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 'mSin3B-PAH2 domain' '[U-100% 13C; U-100% 15N]' . . 1 $PAH2 . . 1.0 . . mM . . . . 4841 1 2 'Sin interaction domain of human Mad1' . . . 2 $Mad1 . . 1.0 . . mM . . . . 4841 1 3 Potassium_Phosphate . . . . . . . 50 . . mM . . . . 4841 1 4 NaN3 . . . . . . . . . . mM . . . . 4841 1 5 'protease inhibitors' . . . . . . . . . . mM . . . . 4841 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 4841 _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 6.3 0.1 n/a 4841 1 temperature 293 1 K 4841 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 4841 _Software.ID 1 _Software.Name NMRPipe _Software.Version 1.7 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data processing' 4841 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_1 4841 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 4841 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3.9 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectral analysis' 4841 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref_2 4841 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 4841 _Software.ID 3 _Software.Name CNS _Software.Version 1.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculations' 4841 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $ref_3 4841 3 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 4841 _Software.ID 4 _Software.Name ARIA _Software.Version 1.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculations and iterative NOE-assignment' 4841 4 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 5 $ref_4 4841 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 4841 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 4841 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 4841 _NMR_spectrometer.ID 3 _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 4841 _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 spectrometer_1 Varian Inova . 500 . . . 4841 1 2 spectrometer_2 Varian Inova . 750 . . . 4841 1 3 spectrometer_3 Bruker DRX . 600 . . . 4841 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 4841 _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 13C-NOESY-HSQC . . . . . . . . . . . 1 $Typical_sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4841 1 2 15N-NOESY-HSQC . . . . . . . . . . . 1 $Typical_sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4841 1 3 15N-HMQC-NOESY-HSQC . . . . . . . . . . . 1 $Typical_sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4841 1 4 (13C-FILTERED)-NOESY-(13C-EDITED)-HSQC . . . . . . . . . . . 1 $Typical_sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4841 1 5 HNCA . . . . . . . . . . . 1 $Typical_sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4841 1 6 HNCO . . . . . . . . . . . 1 $Typical_sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4841 1 7 HN(CO)CA . . . . . . . . . . . 1 $Typical_sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4841 1 8 CBCA(CO)NNH . . . . . . . . . . . 1 $Typical_sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4841 1 9 HNCACB . . . . . . . . . . . 1 $Typical_sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4841 1 10 (H)CCH-TOCSY . . . . . . . . . . . 1 $Typical_sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4841 1 11 15N-HSQC . . . . . . . . . . . 1 $Typical_sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4841 1 12 13C-HSQC . . . . . . . . . . . 1 $Typical_sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4841 1 13 (13C/15N-FILTERED)-NOESY . . . . . . . . . . . 1 $Typical_sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4841 1 14 (13C/15N-FILTERED)-TOCSY . . . . . . . . . . . 1 $Typical_sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4841 1 15 HNHA . . . . . . . . . . . 1 $Typical_sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4841 1 16 HBHA(CBCACO)NNH . . . . . . . . . . . 1 $Typical_sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4841 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4841 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct . . . . . . . . . . 4841 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4841 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4841 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 4841 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _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 $Typical_sample . 4841 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLU N N 15 122.940 0.1 . 1 . . . . . . . . 4841 1 2 . 1 1 1 1 GLU H H 1 8.895 0.03 . 1 . . . . . . . . 4841 1 3 . 1 1 1 1 GLU CA C 13 57.555 0.1 . 1 . . . . . . . . 4841 1 4 . 1 1 1 1 GLU HA H 1 4.264 0.03 . 1 . . . . . . . . 4841 1 5 . 1 1 1 1 GLU CB C 13 29.435 0.1 . 1 . . . . . . . . 4841 1 6 . 1 1 1 1 GLU HB2 H 1 1.947 0.03 . 2 . . . . . . . . 4841 1 7 . 1 1 1 1 GLU HB3 H 1 2.050 0.03 . 2 . . . . . . . . 4841 1 8 . 1 1 1 1 GLU CG C 13 36.331 0.1 . 1 . . . . . . . . 4841 1 9 . 1 1 1 1 GLU HG2 H 1 2.261 0.03 . 1 . . . . . . . . 4841 1 10 . 1 1 1 1 GLU HG3 H 1 2.261 0.03 . 1 . . . . . . . . 4841 1 11 . 1 1 1 1 GLU C C 13 177.015 0.1 . 1 . . . . . . . . 4841 1 12 . 1 1 2 2 SER N N 15 115.629 0.1 . 1 . . . . . . . . 4841 1 13 . 1 1 2 2 SER H H 1 8.225 0.03 . 1 . . . . . . . . 4841 1 14 . 1 1 2 2 SER CA C 13 59.068 0.1 . 1 . . . . . . . . 4841 1 15 . 1 1 2 2 SER HA H 1 4.309 0.03 . 1 . . . . . . . . 4841 1 16 . 1 1 2 2 SER CB C 13 63.587 0.1 . 1 . . . . . . . . 4841 1 17 . 1 1 2 2 SER HB2 H 1 3.774 0.03 . 2 . . . . . . . . 4841 1 18 . 1 1 2 2 SER HB3 H 1 3.848 0.03 . 2 . . . . . . . . 4841 1 19 . 1 1 2 2 SER C C 13 174.535 0.1 . 1 . . . . . . . . 4841 1 20 . 1 1 3 3 ASP N N 15 122.099 0.1 . 1 . . . . . . . . 4841 1 21 . 1 1 3 3 ASP H H 1 8.185 0.03 . 1 . . . . . . . . 4841 1 22 . 1 1 3 3 ASP CA C 13 54.698 0.1 . 1 . . . . . . . . 4841 1 23 . 1 1 3 3 ASP HA H 1 4.649 0.03 . 1 . . . . . . . . 4841 1 24 . 1 1 3 3 ASP CB C 13 41.076 0.1 . 1 . . . . . . . . 4841 1 25 . 1 1 3 3 ASP HB2 H 1 2.705 0.03 . 1 . . . . . . . . 4841 1 26 . 1 1 3 3 ASP HB3 H 1 2.705 0.03 . 1 . . . . . . . . 4841 1 27 . 1 1 3 3 ASP C C 13 176.534 0.1 . 1 . . . . . . . . 4841 1 28 . 1 1 4 4 SER N N 15 115.866 0.1 . 1 . . . . . . . . 4841 1 29 . 1 1 4 4 SER H H 1 8.141 0.03 . 1 . . . . . . . . 4841 1 30 . 1 1 4 4 SER CA C 13 58.532 0.1 . 1 . . . . . . . . 4841 1 31 . 1 1 4 4 SER HA H 1 4.526 0.03 . 1 . . . . . . . . 4841 1 32 . 1 1 4 4 SER CB C 13 63.834 0.1 . 1 . . . . . . . . 4841 1 33 . 1 1 4 4 SER HB2 H 1 4.006 0.03 . 2 . . . . . . . . 4841 1 34 . 1 1 4 4 SER HB3 H 1 4.075 0.03 . 2 . . . . . . . . 4841 1 35 . 1 1 4 4 SER C C 13 175.519 0.1 . 1 . . . . . . . . 4841 1 36 . 1 1 5 5 VAL N N 15 124.945 0.1 . 1 . . . . . . . . 4841 1 37 . 1 1 5 5 VAL H H 1 8.411 0.03 . 1 . . . . . . . . 4841 1 38 . 1 1 5 5 VAL CA C 13 65.491 0.1 . 1 . . . . . . . . 4841 1 39 . 1 1 5 5 VAL HA H 1 3.848 0.03 . 1 . . . . . . . . 4841 1 40 . 1 1 5 5 VAL CB C 13 32.024 0.1 . 1 . . . . . . . . 4841 1 41 . 1 1 5 5 VAL HB H 1 2.079 0.03 . 1 . . . . . . . . 4841 1 42 . 1 1 5 5 VAL HG11 H 1 0.930 0.03 . 1 . . . . . . . . 4841 1 43 . 1 1 5 5 VAL HG12 H 1 0.930 0.03 . 1 . . . . . . . . 4841 1 44 . 1 1 5 5 VAL HG13 H 1 0.930 0.03 . 1 . . . . . . . . 4841 1 45 . 1 1 5 5 VAL HG21 H 1 1.025 0.03 . 1 . . . . . . . . 4841 1 46 . 1 1 5 5 VAL HG22 H 1 1.025 0.03 . 1 . . . . . . . . 4841 1 47 . 1 1 5 5 VAL HG23 H 1 1.025 0.03 . 1 . . . . . . . . 4841 1 48 . 1 1 5 5 VAL CG1 C 13 21.058 0.1 . 1 . . . . . . . . 4841 1 49 . 1 1 5 5 VAL CG2 C 13 21.947 0.1 . 1 . . . . . . . . 4841 1 50 . 1 1 5 5 VAL C C 13 177.947 0.1 . 1 . . . . . . . . 4841 1 51 . 1 1 6 6 GLU N N 15 120.522 0.1 . 1 . . . . . . . . 4841 1 52 . 1 1 6 6 GLU H H 1 8.594 0.03 . 1 . . . . . . . . 4841 1 53 . 1 1 6 6 GLU CA C 13 59.361 0.1 . 1 . . . . . . . . 4841 1 54 . 1 1 6 6 GLU HA H 1 4.212 0.03 . 1 . . . . . . . . 4841 1 55 . 1 1 6 6 GLU CB C 13 29.538 0.1 . 1 . . . . . . . . 4841 1 56 . 1 1 6 6 GLU HB2 H 1 2.055 0.03 . 1 . . . . . . . . 4841 1 57 . 1 1 6 6 GLU HB3 H 1 2.055 0.03 . 1 . . . . . . . . 4841 1 58 . 1 1 6 6 GLU CG C 13 36.882 0.1 . 1 . . . . . . . . 4841 1 59 . 1 1 6 6 GLU HG2 H 1 2.363 0.03 . 1 . . . . . . . . 4841 1 60 . 1 1 6 6 GLU HG3 H 1 2.363 0.03 . 1 . . . . . . . . 4841 1 61 . 1 1 6 6 GLU C C 13 178.794 0.1 . 1 . . . . . . . . 4841 1 62 . 1 1 7 7 PHE N N 15 121.799 0.1 . 1 . . . . . . . . 4841 1 63 . 1 1 7 7 PHE H H 1 8.535 0.03 . 1 . . . . . . . . 4841 1 64 . 1 1 7 7 PHE CA C 13 61.181 0.1 . 1 . . . . . . . . 4841 1 65 . 1 1 7 7 PHE HA H 1 4.537 0.03 . 1 . . . . . . . . 4841 1 66 . 1 1 7 7 PHE CB C 13 38.982 0.1 . 1 . . . . . . . . 4841 1 67 . 1 1 7 7 PHE HB2 H 1 3.025 0.03 . 2 . . . . . . . . 4841 1 68 . 1 1 7 7 PHE HB3 H 1 3.283 0.03 . 2 . . . . . . . . 4841 1 69 . 1 1 7 7 PHE HD1 H 1 7.212 0.03 . 4 . . . . . . . . 4841 1 70 . 1 1 7 7 PHE HD2 H 1 7.212 0.03 . 4 . . . . . . . . 4841 1 71 . 1 1 7 7 PHE HE1 H 1 7.212 0.03 . 4 . . . . . . . . 4841 1 72 . 1 1 7 7 PHE HE2 H 1 7.212 0.03 . 4 . . . . . . . . 4841 1 73 . 1 1 7 7 PHE HZ H 1 7.212 0.03 . 4 . . . . . . . . 4841 1 74 . 1 1 7 7 PHE CD1 C 13 132.286 0.1 . 4 . . . . . . . . 4841 1 75 . 1 1 7 7 PHE CE1 C 13 132.286 0.1 . 4 . . . . . . . . 4841 1 76 . 1 1 7 7 PHE C C 13 177.570 0.1 . 1 . . . . . . . . 4841 1 77 . 1 1 8 8 ASN N N 15 117.116 0.1 . 1 . . . . . . . . 4841 1 78 . 1 1 8 8 ASN H H 1 8.379 0.03 . 1 . . . . . . . . 4841 1 79 . 1 1 8 8 ASN CA C 13 56.544 0.1 . 1 . . . . . . . . 4841 1 80 . 1 1 8 8 ASN HA H 1 4.334 0.03 . 1 . . . . . . . . 4841 1 81 . 1 1 8 8 ASN CB C 13 37.953 0.1 . 1 . . . . . . . . 4841 1 82 . 1 1 8 8 ASN HB2 H 1 2.780 0.03 . 2 . . . . . . . . 4841 1 83 . 1 1 8 8 ASN HB3 H 1 2.938 0.03 . 2 . . . . . . . . 4841 1 84 . 1 1 8 8 ASN ND2 N 15 112.590 0.1 . 1 . . . . . . . . 4841 1 85 . 1 1 8 8 ASN HD21 H 1 6.995 0.03 . 2 . . . . . . . . 4841 1 86 . 1 1 8 8 ASN HD22 H 1 7.565 0.03 . 2 . . . . . . . . 4841 1 87 . 1 1 8 8 ASN C C 13 178.480 0.1 . 1 . . . . . . . . 4841 1 88 . 1 1 9 9 ASN N N 15 120.183 0.1 . 1 . . . . . . . . 4841 1 89 . 1 1 9 9 ASN H H 1 8.371 0.03 . 1 . . . . . . . . 4841 1 90 . 1 1 9 9 ASN CA C 13 55.986 0.1 . 1 . . . . . . . . 4841 1 91 . 1 1 9 9 ASN HA H 1 4.593 0.03 . 1 . . . . . . . . 4841 1 92 . 1 1 9 9 ASN CB C 13 37.859 0.1 . 1 . . . . . . . . 4841 1 93 . 1 1 9 9 ASN HB2 H 1 2.999 0.03 . 2 . . . . . . . . 4841 1 94 . 1 1 9 9 ASN HB3 H 1 3.121 0.03 . 2 . . . . . . . . 4841 1 95 . 1 1 9 9 ASN ND2 N 15 112.683 0.1 . 1 . . . . . . . . 4841 1 96 . 1 1 9 9 ASN HD21 H 1 6.907 0.03 . 2 . . . . . . . . 4841 1 97 . 1 1 9 9 ASN HD22 H 1 7.883 0.03 . 2 . . . . . . . . 4841 1 98 . 1 1 9 9 ASN C C 13 177.894 0.1 . 1 . . . . . . . . 4841 1 99 . 1 1 10 10 ALA N N 15 125.084 0.1 . 1 . . . . . . . . 4841 1 100 . 1 1 10 10 ALA H H 1 8.162 0.03 . 1 . . . . . . . . 4841 1 101 . 1 1 10 10 ALA CA C 13 55.769 0.1 . 1 . . . . . . . . 4841 1 102 . 1 1 10 10 ALA HA H 1 4.116 0.03 . 1 . . . . . . . . 4841 1 103 . 1 1 10 10 ALA HB1 H 1 1.440 0.03 . 1 . . . . . . . . 4841 1 104 . 1 1 10 10 ALA HB2 H 1 1.440 0.03 . 1 . . . . . . . . 4841 1 105 . 1 1 10 10 ALA HB3 H 1 1.440 0.03 . 1 . . . . . . . . 4841 1 106 . 1 1 10 10 ALA CB C 13 18.377 0.1 . 1 . . . . . . . . 4841 1 107 . 1 1 10 10 ALA C C 13 178.365 0.1 . 1 . . . . . . . . 4841 1 108 . 1 1 11 11 ILE N N 15 118.227 0.1 . 1 . . . . . . . . 4841 1 109 . 1 1 11 11 ILE H H 1 8.273 0.03 . 1 . . . . . . . . 4841 1 110 . 1 1 11 11 ILE CA C 13 65.587 0.1 . 1 . . . . . . . . 4841 1 111 . 1 1 11 11 ILE HA H 1 3.435 0.03 . 1 . . . . . . . . 4841 1 112 . 1 1 11 11 ILE CB C 13 37.973 0.1 . 1 . . . . . . . . 4841 1 113 . 1 1 11 11 ILE HB H 1 1.761 0.03 . 1 . . . . . . . . 4841 1 114 . 1 1 11 11 ILE HG21 H 1 0.897 0.03 . 1 . . . . . . . . 4841 1 115 . 1 1 11 11 ILE HG22 H 1 0.897 0.03 . 1 . . . . . . . . 4841 1 116 . 1 1 11 11 ILE HG23 H 1 0.897 0.03 . 1 . . . . . . . . 4841 1 117 . 1 1 11 11 ILE CG2 C 13 17.570 0.1 . 1 . . . . . . . . 4841 1 118 . 1 1 11 11 ILE CG1 C 13 28.694 0.1 . 1 . . . . . . . . 4841 1 119 . 1 1 11 11 ILE HG12 H 1 0.545 0.03 . 2 . . . . . . . . 4841 1 120 . 1 1 11 11 ILE HG13 H 1 1.144 0.03 . 2 . . . . . . . . 4841 1 121 . 1 1 11 11 ILE HD11 H 1 0.371 0.03 . 1 . . . . . . . . 4841 1 122 . 1 1 11 11 ILE HD12 H 1 0.371 0.03 . 1 . . . . . . . . 4841 1 123 . 1 1 11 11 ILE HD13 H 1 0.371 0.03 . 1 . . . . . . . . 4841 1 124 . 1 1 11 11 ILE CD1 C 13 13.673 0.1 . 1 . . . . . . . . 4841 1 125 . 1 1 11 11 ILE C C 13 177.779 0.1 . 1 . . . . . . . . 4841 1 126 . 1 1 12 12 SER N N 15 113.677 0.1 . 1 . . . . . . . . 4841 1 127 . 1 1 12 12 SER H H 1 8.013 0.03 . 1 . . . . . . . . 4841 1 128 . 1 1 12 12 SER CA C 13 61.709 0.1 . 1 . . . . . . . . 4841 1 129 . 1 1 12 12 SER HA H 1 4.185 0.03 . 1 . . . . . . . . 4841 1 130 . 1 1 12 12 SER CB C 13 62.640 0.1 . 1 . . . . . . . . 4841 1 131 . 1 1 12 12 SER HB2 H 1 4.048 0.03 . 1 . . . . . . . . 4841 1 132 . 1 1 12 12 SER HB3 H 1 4.048 0.03 . 1 . . . . . . . . 4841 1 133 . 1 1 12 12 SER C C 13 177.193 0.1 . 1 . . . . . . . . 4841 1 134 . 1 1 13 13 TYR N N 15 122.570 0.1 . 1 . . . . . . . . 4841 1 135 . 1 1 13 13 TYR H H 1 8.127 0.03 . 1 . . . . . . . . 4841 1 136 . 1 1 13 13 TYR CA C 13 61.181 0.1 . 1 . . . . . . . . 4841 1 137 . 1 1 13 13 TYR HA H 1 4.439 0.03 . 1 . . . . . . . . 4841 1 138 . 1 1 13 13 TYR CB C 13 38.651 0.1 . 1 . . . . . . . . 4841 1 139 . 1 1 13 13 TYR HB2 H 1 2.862 0.03 . 2 . . . . . . . . 4841 1 140 . 1 1 13 13 TYR HB3 H 1 3.485 0.03 . 2 . . . . . . . . 4841 1 141 . 1 1 13 13 TYR HD1 H 1 7.003 0.03 . 1 . . . . . . . . 4841 1 142 . 1 1 13 13 TYR HD2 H 1 7.003 0.03 . 1 . . . . . . . . 4841 1 143 . 1 1 13 13 TYR HE1 H 1 6.826 0.03 . 1 . . . . . . . . 4841 1 144 . 1 1 13 13 TYR HE2 H 1 6.826 0.03 . 1 . . . . . . . . 4841 1 145 . 1 1 13 13 TYR CD1 C 13 133.572 0.1 . 1 . . . . . . . . 4841 1 146 . 1 1 13 13 TYR CE1 C 13 118.096 0.1 . 1 . . . . . . . . 4841 1 147 . 1 1 13 13 TYR C C 13 176.869 0.1 . 1 . . . . . . . . 4841 1 148 . 1 1 14 14 VAL N N 15 118.191 0.1 . 1 . . . . . . . . 4841 1 149 . 1 1 14 14 VAL H H 1 8.589 0.03 . 1 . . . . . . . . 4841 1 150 . 1 1 14 14 VAL CA C 13 67.693 0.1 . 1 . . . . . . . . 4841 1 151 . 1 1 14 14 VAL HA H 1 3.386 0.03 . 1 . . . . . . . . 4841 1 152 . 1 1 14 14 VAL CB C 13 31.030 0.1 . 1 . . . . . . . . 4841 1 153 . 1 1 14 14 VAL HB H 1 2.055 0.03 . 1 . . . . . . . . 4841 1 154 . 1 1 14 14 VAL HG11 H 1 1.175 0.03 . 1 . . . . . . . . 4841 1 155 . 1 1 14 14 VAL HG12 H 1 1.175 0.03 . 1 . . . . . . . . 4841 1 156 . 1 1 14 14 VAL HG13 H 1 1.175 0.03 . 1 . . . . . . . . 4841 1 157 . 1 1 14 14 VAL HG21 H 1 1.246 0.03 . 1 . . . . . . . . 4841 1 158 . 1 1 14 14 VAL HG22 H 1 1.246 0.03 . 1 . . . . . . . . 4841 1 159 . 1 1 14 14 VAL HG23 H 1 1.246 0.03 . 1 . . . . . . . . 4841 1 160 . 1 1 14 14 VAL CG1 C 13 23.915 0.1 . 1 . . . . . . . . 4841 1 161 . 1 1 14 14 VAL CG2 C 13 24.461 0.1 . 1 . . . . . . . . 4841 1 162 . 1 1 14 14 VAL C C 13 178.208 0.1 . 1 . . . . . . . . 4841 1 163 . 1 1 15 15 ASN N N 15 116.894 0.1 . 1 . . . . . . . . 4841 1 164 . 1 1 15 15 ASN H H 1 8.580 0.03 . 1 . . . . . . . . 4841 1 165 . 1 1 15 15 ASN CA C 13 56.213 0.1 . 1 . . . . . . . . 4841 1 166 . 1 1 15 15 ASN HA H 1 4.382 0.03 . 1 . . . . . . . . 4841 1 167 . 1 1 15 15 ASN CB C 13 38.816 0.1 . 1 . . . . . . . . 4841 1 168 . 1 1 15 15 ASN HB2 H 1 2.772 0.03 . 2 . . . . . . . . 4841 1 169 . 1 1 15 15 ASN HB3 H 1 2.805 0.03 . 2 . . . . . . . . 4841 1 170 . 1 1 15 15 ASN ND2 N 15 112.498 0.1 . 1 . . . . . . . . 4841 1 171 . 1 1 15 15 ASN HD21 H 1 6.740 0.03 . 2 . . . . . . . . 4841 1 172 . 1 1 15 15 ASN HD22 H 1 7.461 0.03 . 2 . . . . . . . . 4841 1 173 . 1 1 15 15 ASN C C 13 178.020 0.1 . 1 . . . . . . . . 4841 1 174 . 1 1 16 16 LYS N N 15 123.367 0.1 . 1 . . . . . . . . 4841 1 175 . 1 1 16 16 LYS H H 1 7.959 0.03 . 1 . . . . . . . . 4841 1 176 . 1 1 16 16 LYS CA C 13 60.189 0.1 . 1 . . . . . . . . 4841 1 177 . 1 1 16 16 LYS HA H 1 3.856 0.03 . 1 . . . . . . . . 4841 1 178 . 1 1 16 16 LYS CB C 13 32.128 0.1 . 1 . . . . . . . . 4841 1 179 . 1 1 16 16 LYS HB2 H 1 1.962 0.03 . 1 . . . . . . . . 4841 1 180 . 1 1 16 16 LYS HB3 H 1 1.962 0.03 . 1 . . . . . . . . 4841 1 181 . 1 1 16 16 LYS CG C 13 25.403 0.1 . 1 . . . . . . . . 4841 1 182 . 1 1 16 16 LYS HG2 H 1 1.144 0.03 . 2 . . . . . . . . 4841 1 183 . 1 1 16 16 LYS HG3 H 1 1.535 0.03 . 2 . . . . . . . . 4841 1 184 . 1 1 16 16 LYS CD C 13 30.279 0.1 . 1 . . . . . . . . 4841 1 185 . 1 1 16 16 LYS HD2 H 1 1.659 0.03 . 1 . . . . . . . . 4841 1 186 . 1 1 16 16 LYS HD3 H 1 1.659 0.03 . 1 . . . . . . . . 4841 1 187 . 1 1 16 16 LYS CE C 13 41.633 0.1 . 1 . . . . . . . . 4841 1 188 . 1 1 16 16 LYS HE2 H 1 2.818 0.03 . 2 . . . . . . . . 4841 1 189 . 1 1 16 16 LYS HE3 H 1 2.887 0.03 . 2 . . . . . . . . 4841 1 190 . 1 1 16 16 LYS C C 13 179.014 0.1 . 1 . . . . . . . . 4841 1 191 . 1 1 17 17 ILE N N 15 120.174 0.1 . 1 . . . . . . . . 4841 1 192 . 1 1 17 17 ILE H H 1 7.648 0.03 . 1 . . . . . . . . 4841 1 193 . 1 1 17 17 ILE CA C 13 65.097 0.1 . 1 . . . . . . . . 4841 1 194 . 1 1 17 17 ILE HA H 1 3.134 0.03 . 1 . . . . . . . . 4841 1 195 . 1 1 17 17 ILE CB C 13 38.091 0.1 . 1 . . . . . . . . 4841 1 196 . 1 1 17 17 ILE HB H 1 1.839 0.03 . 1 . . . . . . . . 4841 1 197 . 1 1 17 17 ILE HG21 H 1 0.806 0.03 . 1 . . . . . . . . 4841 1 198 . 1 1 17 17 ILE HG22 H 1 0.806 0.03 . 1 . . . . . . . . 4841 1 199 . 1 1 17 17 ILE HG23 H 1 0.806 0.03 . 1 . . . . . . . . 4841 1 200 . 1 1 17 17 ILE CG2 C 13 18.459 0.1 . 1 . . . . . . . . 4841 1 201 . 1 1 17 17 ILE CG1 C 13 28.430 0.1 . 1 . . . . . . . . 4841 1 202 . 1 1 17 17 ILE HG12 H 1 0.366 0.03 . 2 . . . . . . . . 4841 1 203 . 1 1 17 17 ILE HG13 H 1 1.060 0.03 . 2 . . . . . . . . 4841 1 204 . 1 1 17 17 ILE HD11 H 1 0.014 0.03 . 1 . . . . . . . . 4841 1 205 . 1 1 17 17 ILE HD12 H 1 0.014 0.03 . 1 . . . . . . . . 4841 1 206 . 1 1 17 17 ILE HD13 H 1 0.014 0.03 . 1 . . . . . . . . 4841 1 207 . 1 1 17 17 ILE CD1 C 13 14.265 0.1 . 1 . . . . . . . . 4841 1 208 . 1 1 17 17 ILE C C 13 177.026 0.1 . 1 . . . . . . . . 4841 1 209 . 1 1 18 18 LYS N N 15 119.439 0.1 . 1 . . . . . . . . 4841 1 210 . 1 1 18 18 LYS H H 1 8.367 0.03 . 1 . . . . . . . . 4841 1 211 . 1 1 18 18 LYS CA C 13 59.858 0.1 . 1 . . . . . . . . 4841 1 212 . 1 1 18 18 LYS HA H 1 3.096 0.03 . 1 . . . . . . . . 4841 1 213 . 1 1 18 18 LYS CB C 13 32.710 0.1 . 1 . . . . . . . . 4841 1 214 . 1 1 18 18 LYS HB2 H 1 1.247 0.03 . 2 . . . . . . . . 4841 1 215 . 1 1 18 18 LYS HB3 H 1 1.602 0.03 . 2 . . . . . . . . 4841 1 216 . 1 1 18 18 LYS CG C 13 24.899 0.1 . 1 . . . . . . . . 4841 1 217 . 1 1 18 18 LYS HG2 H 1 0.518 0.03 . 2 . . . . . . . . 4841 1 218 . 1 1 18 18 LYS HG3 H 1 0.725 0.03 . 2 . . . . . . . . 4841 1 219 . 1 1 18 18 LYS CD C 13 29.468 0.1 . 1 . . . . . . . . 4841 1 220 . 1 1 18 18 LYS HD2 H 1 1.382 0.03 . 2 . . . . . . . . 4841 1 221 . 1 1 18 18 LYS HD3 H 1 1.462 0.03 . 2 . . . . . . . . 4841 1 222 . 1 1 18 18 LYS CE C 13 42.135 0.1 . 1 . . . . . . . . 4841 1 223 . 1 1 18 18 LYS HE2 H 1 2.803 0.03 . 1 . . . . . . . . 4841 1 224 . 1 1 18 18 LYS HE3 H 1 2.803 0.03 . 1 . . . . . . . . 4841 1 225 . 1 1 18 18 LYS C C 13 179.799 0.1 . 1 . . . . . . . . 4841 1 226 . 1 1 19 19 THR N N 15 111.327 0.1 . 1 . . . . . . . . 4841 1 227 . 1 1 19 19 THR H H 1 8.092 0.03 . 1 . . . . . . . . 4841 1 228 . 1 1 19 19 THR CA C 13 65.657 0.1 . 1 . . . . . . . . 4841 1 229 . 1 1 19 19 THR HA H 1 3.763 0.03 . 1 . . . . . . . . 4841 1 230 . 1 1 19 19 THR CB C 13 69.002 0.1 . 1 . . . . . . . . 4841 1 231 . 1 1 19 19 THR HB H 1 4.076 0.03 . 1 . . . . . . . . 4841 1 232 . 1 1 19 19 THR HG21 H 1 1.161 0.03 . 1 . . . . . . . . 4841 1 233 . 1 1 19 19 THR HG22 H 1 1.161 0.03 . 1 . . . . . . . . 4841 1 234 . 1 1 19 19 THR HG23 H 1 1.161 0.03 . 1 . . . . . . . . 4841 1 235 . 1 1 19 19 THR CG2 C 13 21.299 0.1 . 1 . . . . . . . . 4841 1 236 . 1 1 19 19 THR C C 13 176.691 0.1 . 1 . . . . . . . . 4841 1 237 . 1 1 20 20 ARG N N 15 124.489 0.1 . 1 . . . . . . . . 4841 1 238 . 1 1 20 20 ARG H H 1 8.000 0.03 . 1 . . . . . . . . 4841 1 239 . 1 1 20 20 ARG CA C 13 56.267 0.1 . 1 . . . . . . . . 4841 1 240 . 1 1 20 20 ARG HA H 1 3.796 0.03 . 1 . . . . . . . . 4841 1 241 . 1 1 20 20 ARG CB C 13 27.550 0.1 . 1 . . . . . . . . 4841 1 242 . 1 1 20 20 ARG HB2 H 1 1.109 0.03 . 2 . . . . . . . . 4841 1 243 . 1 1 20 20 ARG HB3 H 1 1.608 0.03 . 2 . . . . . . . . 4841 1 244 . 1 1 20 20 ARG CG C 13 24.382 0.1 . 1 . . . . . . . . 4841 1 245 . 1 1 20 20 ARG HG2 H 1 0.475 0.03 . 2 . . . . . . . . 4841 1 246 . 1 1 20 20 ARG HG3 H 1 0.890 0.03 . 2 . . . . . . . . 4841 1 247 . 1 1 20 20 ARG CD C 13 39.800 0.1 . 1 . . . . . . . . 4841 1 248 . 1 1 20 20 ARG HD2 H 1 3.047 0.03 . 1 . . . . . . . . 4841 1 249 . 1 1 20 20 ARG HD3 H 1 3.047 0.03 . 1 . . . . . . . . 4841 1 250 . 1 1 20 20 ARG C C 13 177.528 0.1 . 1 . . . . . . . . 4841 1 251 . 1 1 21 21 PHE N N 15 113.100 0.1 . 1 . . . . . . . . 4841 1 252 . 1 1 21 21 PHE H H 1 7.208 0.03 . 1 . . . . . . . . 4841 1 253 . 1 1 21 21 PHE CA C 13 56.955 0.1 . 1 . . . . . . . . 4841 1 254 . 1 1 21 21 PHE HA H 1 4.987 0.03 . 1 . . . . . . . . 4841 1 255 . 1 1 21 21 PHE CB C 13 37.988 0.1 . 1 . . . . . . . . 4841 1 256 . 1 1 21 21 PHE HB2 H 1 2.434 0.03 . 2 . . . . . . . . 4841 1 257 . 1 1 21 21 PHE HB3 H 1 3.933 0.03 . 2 . . . . . . . . 4841 1 258 . 1 1 21 21 PHE HD1 H 1 7.301 0.03 . 1 . . . . . . . . 4841 1 259 . 1 1 21 21 PHE HD2 H 1 7.301 0.03 . 1 . . . . . . . . 4841 1 260 . 1 1 21 21 PHE HE1 H 1 6.887 0.03 . 1 . . . . . . . . 4841 1 261 . 1 1 21 21 PHE HE2 H 1 6.887 0.03 . 1 . . . . . . . . 4841 1 262 . 1 1 21 21 PHE CD1 C 13 132.611 0.1 . 1 . . . . . . . . 4841 1 263 . 1 1 21 21 PHE CE1 C 13 131.420 0.1 . 1 . . . . . . . . 4841 1 264 . 1 1 21 21 PHE C C 13 177.821 0.1 . 1 . . . . . . . . 4841 1 265 . 1 1 22 22 LEU N N 15 126.379 0.1 . 1 . . . . . . . . 4841 1 266 . 1 1 22 22 LEU H H 1 7.220 0.03 . 1 . . . . . . . . 4841 1 267 . 1 1 22 22 LEU CA C 13 59.068 0.1 . 1 . . . . . . . . 4841 1 268 . 1 1 22 22 LEU HA H 1 4.017 0.03 . 1 . . . . . . . . 4841 1 269 . 1 1 22 22 LEU CB C 13 42.296 0.1 . 1 . . . . . . . . 4841 1 270 . 1 1 22 22 LEU HB2 H 1 1.585 0.03 . 2 . . . . . . . . 4841 1 271 . 1 1 22 22 LEU HB3 H 1 1.814 0.03 . 2 . . . . . . . . 4841 1 272 . 1 1 22 22 LEU CG C 13 26.548 0.1 . 1 . . . . . . . . 4841 1 273 . 1 1 22 22 LEU HG H 1 1.919 0.03 . 1 . . . . . . . . 4841 1 274 . 1 1 22 22 LEU HD11 H 1 0.922 0.03 . 1 . . . . . . . . 4841 1 275 . 1 1 22 22 LEU HD12 H 1 0.922 0.03 . 1 . . . . . . . . 4841 1 276 . 1 1 22 22 LEU HD13 H 1 0.922 0.03 . 1 . . . . . . . . 4841 1 277 . 1 1 22 22 LEU HD21 H 1 0.868 0.03 . 1 . . . . . . . . 4841 1 278 . 1 1 22 22 LEU HD22 H 1 0.868 0.03 . 1 . . . . . . . . 4841 1 279 . 1 1 22 22 LEU HD23 H 1 0.868 0.03 . 1 . . . . . . . . 4841 1 280 . 1 1 22 22 LEU CD1 C 13 24.568 0.1 . 1 . . . . . . . . 4841 1 281 . 1 1 22 22 LEU CD2 C 13 24.237 0.1 . 1 . . . . . . . . 4841 1 282 . 1 1 22 22 LEU C C 13 178.261 0.1 . 1 . . . . . . . . 4841 1 283 . 1 1 23 23 ASP N N 15 112.963 0.1 . 1 . . . . . . . . 4841 1 284 . 1 1 23 23 ASP H H 1 8.667 0.03 . 1 . . . . . . . . 4841 1 285 . 1 1 23 23 ASP CA C 13 54.462 0.1 . 1 . . . . . . . . 4841 1 286 . 1 1 23 23 ASP HA H 1 4.548 0.03 . 1 . . . . . . . . 4841 1 287 . 1 1 23 23 ASP CB C 13 40.232 0.1 . 1 . . . . . . . . 4841 1 288 . 1 1 23 23 ASP HB2 H 1 2.541 0.03 . 2 . . . . . . . . 4841 1 289 . 1 1 23 23 ASP HB3 H 1 2.577 0.03 . 2 . . . . . . . . 4841 1 290 . 1 1 23 23 ASP C C 13 175.697 0.1 . 1 . . . . . . . . 4841 1 291 . 1 1 24 24 HIS N N 15 117.097 0.1 . 1 . . . . . . . . 4841 1 292 . 1 1 24 24 HIS H H 1 7.696 0.03 . 1 . . . . . . . . 4841 1 293 . 1 1 24 24 HIS CA C 13 54.208 0.1 . 1 . . . . . . . . 4841 1 294 . 1 1 24 24 HIS HA H 1 5.201 0.03 . 1 . . . . . . . . 4841 1 295 . 1 1 24 24 HIS CB C 13 30.362 0.1 . 1 . . . . . . . . 4841 1 296 . 1 1 24 24 HIS HB2 H 1 2.993 0.03 . 2 . . . . . . . . 4841 1 297 . 1 1 24 24 HIS HB3 H 1 3.443 0.03 . 2 . . . . . . . . 4841 1 298 . 1 1 24 24 HIS CD2 C 13 120.712 0.1 . 1 . . . . . . . . 4841 1 299 . 1 1 24 24 HIS CE1 C 13 137.278 0.1 . 1 . . . . . . . . 4841 1 300 . 1 1 24 24 HIS HD2 H 1 7.380 0.03 . 1 . . . . . . . . 4841 1 301 . 1 1 24 24 HIS HE1 H 1 8.556 0.03 . 1 . . . . . . . . 4841 1 302 . 1 1 25 25 PRO CD C 13 50.414 0.1 . 1 . . . . . . . . 4841 1 303 . 1 1 25 25 PRO CA C 13 65.268 0.1 . 1 . . . . . . . . 4841 1 304 . 1 1 25 25 PRO HA H 1 4.456 0.03 . 1 . . . . . . . . 4841 1 305 . 1 1 25 25 PRO CB C 13 31.676 0.1 . 1 . . . . . . . . 4841 1 306 . 1 1 25 25 PRO HB2 H 1 2.209 0.03 . 2 . . . . . . . . 4841 1 307 . 1 1 25 25 PRO HB3 H 1 2.447 0.03 . 2 . . . . . . . . 4841 1 308 . 1 1 25 25 PRO CG C 13 27.637 0.1 . 1 . . . . . . . . 4841 1 309 . 1 1 25 25 PRO HG2 H 1 2.113 0.03 . 2 . . . . . . . . 4841 1 310 . 1 1 25 25 PRO HG3 H 1 2.175 0.03 . 2 . . . . . . . . 4841 1 311 . 1 1 25 25 PRO HD2 H 1 3.525 0.03 . 2 . . . . . . . . 4841 1 312 . 1 1 25 25 PRO HD3 H 1 3.728 0.03 . 2 . . . . . . . . 4841 1 313 . 1 1 25 25 PRO C C 13 177.507 0.1 . 1 . . . . . . . . 4841 1 314 . 1 1 26 26 GLU N N 15 121.595 0.1 . 1 . . . . . . . . 4841 1 315 . 1 1 26 26 GLU H H 1 10.319 0.03 . 1 . . . . . . . . 4841 1 316 . 1 1 26 26 GLU CA C 13 59.195 0.1 . 1 . . . . . . . . 4841 1 317 . 1 1 26 26 GLU HA H 1 4.218 0.03 . 1 . . . . . . . . 4841 1 318 . 1 1 26 26 GLU CB C 13 27.219 0.1 . 1 . . . . . . . . 4841 1 319 . 1 1 26 26 GLU HB2 H 1 2.048 0.03 . 2 . . . . . . . . 4841 1 320 . 1 1 26 26 GLU HB3 H 1 2.184 0.03 . 2 . . . . . . . . 4841 1 321 . 1 1 26 26 GLU CG C 13 35.503 0.1 . 1 . . . . . . . . 4841 1 322 . 1 1 26 26 GLU HG2 H 1 2.337 0.03 . 2 . . . . . . . . 4841 1 323 . 1 1 26 26 GLU HG3 H 1 2.555 0.03 . 2 . . . . . . . . 4841 1 324 . 1 1 26 26 GLU C C 13 178.836 0.1 . 1 . . . . . . . . 4841 1 325 . 1 1 27 27 ILE N N 15 123.579 0.1 . 1 . . . . . . . . 4841 1 326 . 1 1 27 27 ILE H H 1 8.206 0.03 . 1 . . . . . . . . 4841 1 327 . 1 1 27 27 ILE CA C 13 64.576 0.1 . 1 . . . . . . . . 4841 1 328 . 1 1 27 27 ILE HA H 1 3.674 0.03 . 1 . . . . . . . . 4841 1 329 . 1 1 27 27 ILE CB C 13 36.924 0.1 . 1 . . . . . . . . 4841 1 330 . 1 1 27 27 ILE HB H 1 1.511 0.03 . 1 . . . . . . . . 4841 1 331 . 1 1 27 27 ILE HG21 H 1 -0.023 0.03 . 1 . . . . . . . . 4841 1 332 . 1 1 27 27 ILE HG22 H 1 -0.023 0.03 . 1 . . . . . . . . 4841 1 333 . 1 1 27 27 ILE HG23 H 1 -0.023 0.03 . 1 . . . . . . . . 4841 1 334 . 1 1 27 27 ILE CG2 C 13 15.542 0.1 . 1 . . . . . . . . 4841 1 335 . 1 1 27 27 ILE CG1 C 13 28.694 0.1 . 1 . . . . . . . . 4841 1 336 . 1 1 27 27 ILE HG12 H 1 1.149 0.03 . 2 . . . . . . . . 4841 1 337 . 1 1 27 27 ILE HG13 H 1 1.546 0.03 . 2 . . . . . . . . 4841 1 338 . 1 1 27 27 ILE HD11 H 1 0.742 0.03 . 1 . . . . . . . . 4841 1 339 . 1 1 27 27 ILE HD12 H 1 0.742 0.03 . 1 . . . . . . . . 4841 1 340 . 1 1 27 27 ILE HD13 H 1 0.742 0.03 . 1 . . . . . . . . 4841 1 341 . 1 1 27 27 ILE CD1 C 13 11.781 0.1 . 1 . . . . . . . . 4841 1 342 . 1 1 27 27 ILE C C 13 177.612 0.1 . 1 . . . . . . . . 4841 1 343 . 1 1 28 28 TYR N N 15 119.640 0.1 . 1 . . . . . . . . 4841 1 344 . 1 1 28 28 TYR H H 1 6.701 0.03 . 1 . . . . . . . . 4841 1 345 . 1 1 28 28 TYR CA C 13 61.018 0.1 . 1 . . . . . . . . 4841 1 346 . 1 1 28 28 TYR HA H 1 4.203 0.03 . 1 . . . . . . . . 4841 1 347 . 1 1 28 28 TYR CB C 13 38.982 0.1 . 1 . . . . . . . . 4841 1 348 . 1 1 28 28 TYR HB2 H 1 3.136 0.03 . 2 . . . . . . . . 4841 1 349 . 1 1 28 28 TYR HB3 H 1 3.262 0.03 . 2 . . . . . . . . 4841 1 350 . 1 1 28 28 TYR HD1 H 1 7.045 0.03 . 1 . . . . . . . . 4841 1 351 . 1 1 28 28 TYR HD2 H 1 7.045 0.03 . 1 . . . . . . . . 4841 1 352 . 1 1 28 28 TYR HE1 H 1 6.751 0.03 . 1 . . . . . . . . 4841 1 353 . 1 1 28 28 TYR HE2 H 1 6.751 0.03 . 1 . . . . . . . . 4841 1 354 . 1 1 28 28 TYR CD1 C 13 132.838 0.1 . 1 . . . . . . . . 4841 1 355 . 1 1 28 28 TYR CE1 C 13 118.377 0.1 . 1 . . . . . . . . 4841 1 356 . 1 1 28 28 TYR C C 13 176.795 0.1 . 1 . . . . . . . . 4841 1 357 . 1 1 29 29 ARG N N 15 116.094 0.1 . 1 . . . . . . . . 4841 1 358 . 1 1 29 29 ARG H H 1 8.298 0.03 . 1 . . . . . . . . 4841 1 359 . 1 1 29 29 ARG CA C 13 59.361 0.1 . 1 . . . . . . . . 4841 1 360 . 1 1 29 29 ARG HA H 1 3.753 0.03 . 1 . . . . . . . . 4841 1 361 . 1 1 29 29 ARG CB C 13 29.373 0.1 . 1 . . . . . . . . 4841 1 362 . 1 1 29 29 ARG HB2 H 1 1.894 0.03 . 2 . . . . . . . . 4841 1 363 . 1 1 29 29 ARG HB3 H 1 1.957 0.03 . 2 . . . . . . . . 4841 1 364 . 1 1 29 29 ARG CG C 13 27.219 0.1 . 1 . . . . . . . . 4841 1 365 . 1 1 29 29 ARG HG2 H 1 1.672 0.03 . 2 . . . . . . . . 4841 1 366 . 1 1 29 29 ARG HG3 H 1 1.888 0.03 . 2 . . . . . . . . 4841 1 367 . 1 1 29 29 ARG CD C 13 43.025 0.1 . 1 . . . . . . . . 4841 1 368 . 1 1 29 29 ARG HD2 H 1 3.172 0.03 . 2 . . . . . . . . 4841 1 369 . 1 1 29 29 ARG HD3 H 1 3.239 0.03 . 2 . . . . . . . . 4841 1 370 . 1 1 29 29 ARG C C 13 179.631 0.1 . 1 . . . . . . . . 4841 1 371 . 1 1 30 30 SER N N 15 117.116 0.1 . 1 . . . . . . . . 4841 1 372 . 1 1 30 30 SER H H 1 8.271 0.03 . 1 . . . . . . . . 4841 1 373 . 1 1 30 30 SER CA C 13 62.674 0.1 . 1 . . . . . . . . 4841 1 374 . 1 1 30 30 SER HA H 1 4.165 0.03 . 1 . . . . . . . . 4841 1 375 . 1 1 30 30 SER CB C 13 63.006 0.1 . 1 . . . . . . . . 4841 1 376 . 1 1 30 30 SER HB2 H 1 3.884 0.03 . 1 . . . . . . . . 4841 1 377 . 1 1 30 30 SER HB3 H 1 3.884 0.03 . 1 . . . . . . . . 4841 1 378 . 1 1 30 30 SER C C 13 175.634 0.1 . 1 . . . . . . . . 4841 1 379 . 1 1 31 31 PHE N N 15 123.907 0.1 . 1 . . . . . . . . 4841 1 380 . 1 1 31 31 PHE H H 1 8.099 0.03 . 1 . . . . . . . . 4841 1 381 . 1 1 31 31 PHE CA C 13 60.917 0.1 . 1 . . . . . . . . 4841 1 382 . 1 1 31 31 PHE HA H 1 3.879 0.03 . 1 . . . . . . . . 4841 1 383 . 1 1 31 31 PHE CB C 13 38.319 0.1 . 1 . . . . . . . . 4841 1 384 . 1 1 31 31 PHE HB2 H 1 3.026 0.03 . 2 . . . . . . . . 4841 1 385 . 1 1 31 31 PHE HB3 H 1 3.497 0.03 . 2 . . . . . . . . 4841 1 386 . 1 1 31 31 PHE HD1 H 1 6.841 0.03 . 1 . . . . . . . . 4841 1 387 . 1 1 31 31 PHE HD2 H 1 6.841 0.03 . 1 . . . . . . . . 4841 1 388 . 1 1 31 31 PHE CD1 C 13 132.591 0.1 . 1 . . . . . . . . 4841 1 389 . 1 1 31 31 PHE C C 13 175.487 0.1 . 1 . . . . . . . . 4841 1 390 . 1 1 32 32 LEU N N 15 116.662 0.1 . 1 . . . . . . . . 4841 1 391 . 1 1 32 32 LEU H H 1 7.637 0.03 . 1 . . . . . . . . 4841 1 392 . 1 1 32 32 LEU CA C 13 57.582 0.1 . 1 . . . . . . . . 4841 1 393 . 1 1 32 32 LEU HA H 1 3.455 0.03 . 1 . . . . . . . . 4841 1 394 . 1 1 32 32 LEU CB C 13 40.946 0.1 . 1 . . . . . . . . 4841 1 395 . 1 1 32 32 LEU HB2 H 1 1.147 0.03 . 2 . . . . . . . . 4841 1 396 . 1 1 32 32 LEU HB3 H 1 1.765 0.03 . 2 . . . . . . . . 4841 1 397 . 1 1 32 32 LEU CG C 13 26.225 0.1 . 1 . . . . . . . . 4841 1 398 . 1 1 32 32 LEU HG H 1 1.393 0.03 . 1 . . . . . . . . 4841 1 399 . 1 1 32 32 LEU HD11 H 1 0.614 0.03 . 1 . . . . . . . . 4841 1 400 . 1 1 32 32 LEU HD12 H 1 0.614 0.03 . 1 . . . . . . . . 4841 1 401 . 1 1 32 32 LEU HD13 H 1 0.614 0.03 . 1 . . . . . . . . 4841 1 402 . 1 1 32 32 LEU HD21 H 1 0.612 0.03 . 1 . . . . . . . . 4841 1 403 . 1 1 32 32 LEU HD22 H 1 0.612 0.03 . 1 . . . . . . . . 4841 1 404 . 1 1 32 32 LEU HD23 H 1 0.612 0.03 . 1 . . . . . . . . 4841 1 405 . 1 1 32 32 LEU CD1 C 13 25.503 0.1 . 1 . . . . . . . . 4841 1 406 . 1 1 32 32 LEU CD2 C 13 21.605 0.1 . 1 . . . . . . . . 4841 1 407 . 1 1 32 32 LEU C C 13 179.286 0.1 . 1 . . . . . . . . 4841 1 408 . 1 1 33 33 GLU N N 15 119.617 0.1 . 1 . . . . . . . . 4841 1 409 . 1 1 33 33 GLU H H 1 8.061 0.03 . 1 . . . . . . . . 4841 1 410 . 1 1 33 33 GLU CA C 13 59.596 0.1 . 1 . . . . . . . . 4841 1 411 . 1 1 33 33 GLU HA H 1 4.093 0.03 . 1 . . . . . . . . 4841 1 412 . 1 1 33 33 GLU CB C 13 29.297 0.1 . 1 . . . . . . . . 4841 1 413 . 1 1 33 33 GLU HB2 H 1 2.138 0.03 . 1 . . . . . . . . 4841 1 414 . 1 1 33 33 GLU HB3 H 1 2.138 0.03 . 1 . . . . . . . . 4841 1 415 . 1 1 33 33 GLU CG C 13 36.061 0.1 . 1 . . . . . . . . 4841 1 416 . 1 1 33 33 GLU C C 13 179.788 0.1 . 1 . . . . . . . . 4841 1 417 . 1 1 34 34 ILE N N 15 122.488 0.1 . 1 . . . . . . . . 4841 1 418 . 1 1 34 34 ILE H H 1 8.001 0.03 . 1 . . . . . . . . 4841 1 419 . 1 1 34 34 ILE CA C 13 65.129 0.1 . 1 . . . . . . . . 4841 1 420 . 1 1 34 34 ILE HA H 1 3.701 0.03 . 1 . . . . . . . . 4841 1 421 . 1 1 34 34 ILE CB C 13 37.988 0.1 . 1 . . . . . . . . 4841 1 422 . 1 1 34 34 ILE HB H 1 1.808 0.03 . 1 . . . . . . . . 4841 1 423 . 1 1 34 34 ILE HG21 H 1 0.768 0.03 . 1 . . . . . . . . 4841 1 424 . 1 1 34 34 ILE HG22 H 1 0.768 0.03 . 1 . . . . . . . . 4841 1 425 . 1 1 34 34 ILE HG23 H 1 0.768 0.03 . 1 . . . . . . . . 4841 1 426 . 1 1 34 34 ILE CG2 C 13 17.935 0.1 . 1 . . . . . . . . 4841 1 427 . 1 1 34 34 ILE CG1 C 13 28.876 0.1 . 1 . . . . . . . . 4841 1 428 . 1 1 34 34 ILE HG12 H 1 1.049 0.03 . 2 . . . . . . . . 4841 1 429 . 1 1 34 34 ILE HG13 H 1 1.749 0.03 . 2 . . . . . . . . 4841 1 430 . 1 1 34 34 ILE HD11 H 1 0.703 0.03 . 1 . . . . . . . . 4841 1 431 . 1 1 34 34 ILE HD12 H 1 0.703 0.03 . 1 . . . . . . . . 4841 1 432 . 1 1 34 34 ILE HD13 H 1 0.703 0.03 . 1 . . . . . . . . 4841 1 433 . 1 1 34 34 ILE CD1 C 13 14.835 0.1 . 1 . . . . . . . . 4841 1 434 . 1 1 34 34 ILE C C 13 178.145 0.1 . 1 . . . . . . . . 4841 1 435 . 1 1 35 35 LEU N N 15 117.570 0.1 . 1 . . . . . . . . 4841 1 436 . 1 1 35 35 LEU H H 1 7.330 0.03 . 1 . . . . . . . . 4841 1 437 . 1 1 35 35 LEU CA C 13 58.180 0.1 . 1 . . . . . . . . 4841 1 438 . 1 1 35 35 LEU HA H 1 3.837 0.03 . 1 . . . . . . . . 4841 1 439 . 1 1 35 35 LEU CB C 13 40.152 0.1 . 1 . . . . . . . . 4841 1 440 . 1 1 35 35 LEU HB2 H 1 1.141 0.03 . 2 . . . . . . . . 4841 1 441 . 1 1 35 35 LEU HB3 H 1 1.724 0.03 . 2 . . . . . . . . 4841 1 442 . 1 1 35 35 LEU CG C 13 25.921 0.1 . 1 . . . . . . . . 4841 1 443 . 1 1 35 35 LEU HG H 1 1.363 0.03 . 1 . . . . . . . . 4841 1 444 . 1 1 35 35 LEU HD11 H 1 0.416 0.03 . 1 . . . . . . . . 4841 1 445 . 1 1 35 35 LEU HD12 H 1 0.416 0.03 . 1 . . . . . . . . 4841 1 446 . 1 1 35 35 LEU HD13 H 1 0.416 0.03 . 1 . . . . . . . . 4841 1 447 . 1 1 35 35 LEU HD21 H 1 0.554 0.03 . 1 . . . . . . . . 4841 1 448 . 1 1 35 35 LEU HD22 H 1 0.554 0.03 . 1 . . . . . . . . 4841 1 449 . 1 1 35 35 LEU HD23 H 1 0.554 0.03 . 1 . . . . . . . . 4841 1 450 . 1 1 35 35 LEU CD1 C 13 25.822 0.1 . 1 . . . . . . . . 4841 1 451 . 1 1 35 35 LEU CD2 C 13 21.445 0.1 . 1 . . . . . . . . 4841 1 452 . 1 1 35 35 LEU C C 13 179.161 0.1 . 1 . . . . . . . . 4841 1 453 . 1 1 36 36 HIS N N 15 116.939 0.1 . 1 . . . . . . . . 4841 1 454 . 1 1 36 36 HIS H H 1 8.724 0.03 . 1 . . . . . . . . 4841 1 455 . 1 1 36 36 HIS CA C 13 60.024 0.1 . 1 . . . . . . . . 4841 1 456 . 1 1 36 36 HIS HA H 1 4.218 0.03 . 1 . . . . . . . . 4841 1 457 . 1 1 36 36 HIS CB C 13 29.234 0.1 . 1 . . . . . . . . 4841 1 458 . 1 1 36 36 HIS HB2 H 1 3.183 0.03 . 2 . . . . . . . . 4841 1 459 . 1 1 36 36 HIS HB3 H 1 3.300 0.03 . 2 . . . . . . . . 4841 1 460 . 1 1 36 36 HIS CD2 C 13 120.930 0.1 . 1 . . . . . . . . 4841 1 461 . 1 1 36 36 HIS CE1 C 13 137.787 0.1 . 1 . . . . . . . . 4841 1 462 . 1 1 36 36 HIS HD2 H 1 7.097 0.03 . 1 . . . . . . . . 4841 1 463 . 1 1 36 36 HIS HE1 H 1 8.355 0.03 . 1 . . . . . . . . 4841 1 464 . 1 1 36 36 HIS C C 13 178.093 0.1 . 1 . . . . . . . . 4841 1 465 . 1 1 37 37 THR N N 15 119.069 0.1 . 1 . . . . . . . . 4841 1 466 . 1 1 37 37 THR H H 1 8.551 0.03 . 1 . . . . . . . . 4841 1 467 . 1 1 37 37 THR CA C 13 67.161 0.1 . 1 . . . . . . . . 4841 1 468 . 1 1 37 37 THR HA H 1 3.861 0.03 . 1 . . . . . . . . 4841 1 469 . 1 1 37 37 THR CB C 13 68.480 0.1 . 1 . . . . . . . . 4841 1 470 . 1 1 37 37 THR HB H 1 4.439 0.03 . 1 . . . . . . . . 4841 1 471 . 1 1 37 37 THR HG21 H 1 1.274 0.03 . 1 . . . . . . . . 4841 1 472 . 1 1 37 37 THR HG22 H 1 1.274 0.03 . 1 . . . . . . . . 4841 1 473 . 1 1 37 37 THR HG23 H 1 1.274 0.03 . 1 . . . . . . . . 4841 1 474 . 1 1 37 37 THR CG2 C 13 21.881 0.1 . 1 . . . . . . . . 4841 1 475 . 1 1 37 37 THR C C 13 175.466 0.1 . 1 . . . . . . . . 4841 1 476 . 1 1 38 38 TYR N N 15 122.079 0.1 . 1 . . . . . . . . 4841 1 477 . 1 1 38 38 TYR H H 1 8.190 0.03 . 1 . . . . . . . . 4841 1 478 . 1 1 38 38 TYR CA C 13 61.846 0.1 . 1 . . . . . . . . 4841 1 479 . 1 1 38 38 TYR HA H 1 4.134 0.03 . 1 . . . . . . . . 4841 1 480 . 1 1 38 38 TYR CB C 13 38.202 0.1 . 1 . . . . . . . . 4841 1 481 . 1 1 38 38 TYR HB2 H 1 3.129 0.03 . 2 . . . . . . . . 4841 1 482 . 1 1 38 38 TYR HB3 H 1 3.210 0.03 . 2 . . . . . . . . 4841 1 483 . 1 1 38 38 TYR HD1 H 1 6.963 0.03 . 1 . . . . . . . . 4841 1 484 . 1 1 38 38 TYR HD2 H 1 6.963 0.03 . 1 . . . . . . . . 4841 1 485 . 1 1 38 38 TYR HE1 H 1 6.744 0.03 . 1 . . . . . . . . 4841 1 486 . 1 1 38 38 TYR HE2 H 1 6.744 0.03 . 1 . . . . . . . . 4841 1 487 . 1 1 38 38 TYR CD1 C 13 133.899 0.1 . 1 . . . . . . . . 4841 1 488 . 1 1 38 38 TYR CE1 C 13 118.865 0.1 . 1 . . . . . . . . 4841 1 489 . 1 1 38 38 TYR C C 13 177.559 0.1 . 1 . . . . . . . . 4841 1 490 . 1 1 39 39 GLN N N 15 118.546 0.1 . 1 . . . . . . . . 4841 1 491 . 1 1 39 39 GLN H H 1 8.361 0.03 . 1 . . . . . . . . 4841 1 492 . 1 1 39 39 GLN CA C 13 58.190 0.1 . 1 . . . . . . . . 4841 1 493 . 1 1 39 39 GLN HA H 1 3.892 0.03 . 1 . . . . . . . . 4841 1 494 . 1 1 39 39 GLN CB C 13 29.222 0.1 . 1 . . . . . . . . 4841 1 495 . 1 1 39 39 GLN HB2 H 1 2.114 0.03 . 2 . . . . . . . . 4841 1 496 . 1 1 39 39 GLN HB3 H 1 2.158 0.03 . 2 . . . . . . . . 4841 1 497 . 1 1 39 39 GLN CG C 13 33.916 0.1 . 1 . . . . . . . . 4841 1 498 . 1 1 39 39 GLN HG2 H 1 2.353 0.03 . 2 . . . . . . . . 4841 1 499 . 1 1 39 39 GLN HG3 H 1 2.386 0.03 . 2 . . . . . . . . 4841 1 500 . 1 1 39 39 GLN NE2 N 15 109.814 0.1 . 1 . . . . . . . . 4841 1 501 . 1 1 39 39 GLN HE21 H 1 6.822 0.03 . 2 . . . . . . . . 4841 1 502 . 1 1 39 39 GLN HE22 H 1 7.382 0.03 . 2 . . . . . . . . 4841 1 503 . 1 1 39 39 GLN C C 13 178.564 0.1 . 1 . . . . . . . . 4841 1 504 . 1 1 40 40 LYS N N 15 119.660 0.1 . 1 . . . . . . . . 4841 1 505 . 1 1 40 40 LYS H H 1 8.154 0.03 . 1 . . . . . . . . 4841 1 506 . 1 1 40 40 LYS CA C 13 59.068 0.1 . 1 . . . . . . . . 4841 1 507 . 1 1 40 40 LYS HA H 1 4.022 0.03 . 1 . . . . . . . . 4841 1 508 . 1 1 40 40 LYS CB C 13 32.392 0.1 . 1 . . . . . . . . 4841 1 509 . 1 1 40 40 LYS HB2 H 1 1.940 0.03 . 1 . . . . . . . . 4841 1 510 . 1 1 40 40 LYS HB3 H 1 1.940 0.03 . 1 . . . . . . . . 4841 1 511 . 1 1 40 40 LYS CG C 13 25.120 0.1 . 1 . . . . . . . . 4841 1 512 . 1 1 40 40 LYS HG2 H 1 1.464 0.03 . 1 . . . . . . . . 4841 1 513 . 1 1 40 40 LYS HG3 H 1 1.464 0.03 . 1 . . . . . . . . 4841 1 514 . 1 1 40 40 LYS CD C 13 29.373 0.1 . 1 . . . . . . . . 4841 1 515 . 1 1 40 40 LYS HD2 H 1 1.660 0.03 . 1 . . . . . . . . 4841 1 516 . 1 1 40 40 LYS HD3 H 1 1.660 0.03 . 1 . . . . . . . . 4841 1 517 . 1 1 40 40 LYS CE C 13 42.079 0.1 . 1 . . . . . . . . 4841 1 518 . 1 1 40 40 LYS HE2 H 1 2.927 0.03 . 1 . . . . . . . . 4841 1 519 . 1 1 40 40 LYS HE3 H 1 2.927 0.03 . 1 . . . . . . . . 4841 1 520 . 1 1 40 40 LYS C C 13 178.888 0.1 . 1 . . . . . . . . 4841 1 521 . 1 1 41 41 GLU N N 15 117.633 0.1 . 1 . . . . . . . . 4841 1 522 . 1 1 41 41 GLU H H 1 7.871 0.03 . 1 . . . . . . . . 4841 1 523 . 1 1 41 41 GLU CA C 13 57.373 0.1 . 1 . . . . . . . . 4841 1 524 . 1 1 41 41 GLU HA H 1 4.214 0.03 . 1 . . . . . . . . 4841 1 525 . 1 1 41 41 GLU CB C 13 29.297 0.1 . 1 . . . . . . . . 4841 1 526 . 1 1 41 41 GLU HB2 H 1 2.027 0.03 . 1 . . . . . . . . 4841 1 527 . 1 1 41 41 GLU HB3 H 1 2.027 0.03 . 1 . . . . . . . . 4841 1 528 . 1 1 41 41 GLU C C 13 177.654 0.1 . 1 . . . . . . . . 4841 1 529 . 1 1 42 42 GLN N N 15 117.089 0.1 . 1 . . . . . . . . 4841 1 530 . 1 1 42 42 GLN H H 1 7.665 0.03 . 1 . . . . . . . . 4841 1 531 . 1 1 42 42 GLN CA C 13 56.195 0.1 . 1 . . . . . . . . 4841 1 532 . 1 1 42 42 GLN HA H 1 4.080 0.03 . 1 . . . . . . . . 4841 1 533 . 1 1 42 42 GLN CB C 13 28.547 0.1 . 1 . . . . . . . . 4841 1 534 . 1 1 42 42 GLN HB2 H 1 1.899 0.03 . 2 . . . . . . . . 4841 1 535 . 1 1 42 42 GLN HB3 H 1 2.082 0.03 . 2 . . . . . . . . 4841 1 536 . 1 1 42 42 GLN CG C 13 33.249 0.1 . 1 . . . . . . . . 4841 1 537 . 1 1 42 42 GLN HG2 H 1 2.186 0.03 . 1 . . . . . . . . 4841 1 538 . 1 1 42 42 GLN HG3 H 1 2.186 0.03 . 1 . . . . . . . . 4841 1 539 . 1 1 42 42 GLN NE2 N 15 114.812 0.1 . 1 . . . . . . . . 4841 1 540 . 1 1 42 42 GLN HE21 H 1 6.779 0.03 . 2 . . . . . . . . 4841 1 541 . 1 1 42 42 GLN HE22 H 1 6.989 0.03 . 2 . . . . . . . . 4841 1 542 . 1 1 42 42 GLN C C 13 176.942 0.1 . 1 . . . . . . . . 4841 1 543 . 1 1 43 43 LEU N N 15 119.440 0.1 . 1 . . . . . . . . 4841 1 544 . 1 1 43 43 LEU H H 1 7.528 0.03 . 1 . . . . . . . . 4841 1 545 . 1 1 43 43 LEU CA C 13 55.487 0.1 . 1 . . . . . . . . 4841 1 546 . 1 1 43 43 LEU HA H 1 4.256 0.03 . 1 . . . . . . . . 4841 1 547 . 1 1 43 43 LEU CB C 13 42.293 0.1 . 1 . . . . . . . . 4841 1 548 . 1 1 43 43 LEU HB2 H 1 1.485 0.03 . 2 . . . . . . . . 4841 1 549 . 1 1 43 43 LEU HB3 H 1 1.674 0.03 . 2 . . . . . . . . 4841 1 550 . 1 1 43 43 LEU CG C 13 26.722 0.1 . 1 . . . . . . . . 4841 1 551 . 1 1 43 43 LEU HG H 1 1.625 0.03 . 1 . . . . . . . . 4841 1 552 . 1 1 43 43 LEU HD11 H 1 0.900 0.03 . 1 . . . . . . . . 4841 1 553 . 1 1 43 43 LEU HD12 H 1 0.900 0.03 . 1 . . . . . . . . 4841 1 554 . 1 1 43 43 LEU HD13 H 1 0.900 0.03 . 1 . . . . . . . . 4841 1 555 . 1 1 43 43 LEU HD21 H 1 0.836 0.03 . 1 . . . . . . . . 4841 1 556 . 1 1 43 43 LEU HD22 H 1 0.836 0.03 . 1 . . . . . . . . 4841 1 557 . 1 1 43 43 LEU HD23 H 1 0.836 0.03 . 1 . . . . . . . . 4841 1 558 . 1 1 43 43 LEU CD1 C 13 25.138 0.1 . 1 . . . . . . . . 4841 1 559 . 1 1 43 43 LEU CD2 C 13 23.243 0.1 . 1 . . . . . . . . 4841 1 560 . 1 1 43 43 LEU C C 13 177.277 0.1 . 1 . . . . . . . . 4841 1 561 . 1 1 44 44 HIS N N 15 119.393 0.1 . 1 . . . . . . . . 4841 1 562 . 1 1 44 44 HIS H H 1 8.237 0.03 . 1 . . . . . . . . 4841 1 563 . 1 1 44 44 HIS CA C 13 55.877 0.1 . 1 . . . . . . . . 4841 1 564 . 1 1 44 44 HIS HA H 1 4.686 0.03 . 1 . . . . . . . . 4841 1 565 . 1 1 44 44 HIS CB C 13 29.607 0.1 . 1 . . . . . . . . 4841 1 566 . 1 1 44 44 HIS HB2 H 1 3.091 0.03 . 2 . . . . . . . . 4841 1 567 . 1 1 44 44 HIS HB3 H 1 3.176 0.03 . 2 . . . . . . . . 4841 1 568 . 1 1 44 44 HIS CD2 C 13 120.494 0.1 . 1 . . . . . . . . 4841 1 569 . 1 1 44 44 HIS CE1 C 13 137.857 0.1 . 1 . . . . . . . . 4841 1 570 . 1 1 44 44 HIS HD2 H 1 7.078 0.03 . 1 . . . . . . . . 4841 1 571 . 1 1 44 44 HIS HE1 H 1 8.036 0.03 . 1 . . . . . . . . 4841 1 572 . 1 1 44 44 HIS C C 13 175.990 0.1 . 1 . . . . . . . . 4841 1 573 . 1 1 45 45 THR N N 15 114.477 0.1 . 1 . . . . . . . . 4841 1 574 . 1 1 45 45 THR H H 1 8.005 0.03 . 1 . . . . . . . . 4841 1 575 . 1 1 45 45 THR CA C 13 62.237 0.1 . 1 . . . . . . . . 4841 1 576 . 1 1 45 45 THR HA H 1 4.294 0.03 . 1 . . . . . . . . 4841 1 577 . 1 1 45 45 THR CB C 13 70.002 0.1 . 1 . . . . . . . . 4841 1 578 . 1 1 45 45 THR HB H 1 4.158 0.03 . 1 . . . . . . . . 4841 1 579 . 1 1 45 45 THR HG21 H 1 1.173 0.03 . 1 . . . . . . . . 4841 1 580 . 1 1 45 45 THR HG22 H 1 1.173 0.03 . 1 . . . . . . . . 4841 1 581 . 1 1 45 45 THR HG23 H 1 1.173 0.03 . 1 . . . . . . . . 4841 1 582 . 1 1 45 45 THR CG2 C 13 21.810 0.1 . 1 . . . . . . . . 4841 1 583 . 1 1 45 45 THR C C 13 174.587 0.1 . 1 . . . . . . . . 4841 1 584 . 1 1 46 46 LYS N N 15 124.157 0.1 . 1 . . . . . . . . 4841 1 585 . 1 1 46 46 LYS H H 1 8.381 0.03 . 1 . . . . . . . . 4841 1 586 . 1 1 46 46 LYS CA C 13 57.373 0.1 . 1 . . . . . . . . 4841 1 587 . 1 1 46 46 LYS HA H 1 4.182 0.03 . 1 . . . . . . . . 4841 1 588 . 1 1 46 46 LYS CB C 13 32.392 0.1 . 1 . . . . . . . . 4841 1 589 . 1 1 46 46 LYS HB2 H 1 1.825 0.03 . 1 . . . . . . . . 4841 1 590 . 1 1 46 46 LYS HB3 H 1 1.825 0.03 . 1 . . . . . . . . 4841 1 591 . 1 1 46 46 LYS CG C 13 24.751 0.1 . 1 . . . . . . . . 4841 1 592 . 1 1 46 46 LYS HG2 H 1 1.396 0.03 . 1 . . . . . . . . 4841 1 593 . 1 1 46 46 LYS HG3 H 1 1.396 0.03 . 1 . . . . . . . . 4841 1 594 . 1 1 46 46 LYS CD C 13 29.146 0.1 . 1 . . . . . . . . 4841 1 595 . 1 1 46 46 LYS HD2 H 1 1.670 0.03 . 1 . . . . . . . . 4841 1 596 . 1 1 46 46 LYS HD3 H 1 1.670 0.03 . 1 . . . . . . . . 4841 1 597 . 1 1 46 46 LYS CE C 13 42.481 0.1 . 1 . . . . . . . . 4841 1 598 . 1 1 46 46 LYS HE2 H 1 2.943 0.03 . 1 . . . . . . . . 4841 1 599 . 1 1 46 46 LYS HE3 H 1 2.943 0.03 . 1 . . . . . . . . 4841 1 600 . 1 1 46 46 LYS C C 13 177.402 0.1 . 1 . . . . . . . . 4841 1 601 . 1 1 47 47 GLY N N 15 110.858 0.1 . 1 . . . . . . . . 4841 1 602 . 1 1 47 47 GLY H H 1 8.684 0.03 . 1 . . . . . . . . 4841 1 603 . 1 1 47 47 GLY CA C 13 45.278 0.1 . 1 . . . . . . . . 4841 1 604 . 1 1 47 47 GLY HA2 H 1 3.804 0.03 . 2 . . . . . . . . 4841 1 605 . 1 1 47 47 GLY HA3 H 1 4.074 0.03 . 2 . . . . . . . . 4841 1 606 . 1 1 47 47 GLY C C 13 173.844 0.1 . 1 . . . . . . . . 4841 1 607 . 1 1 48 48 ARG N N 15 120.742 0.1 . 1 . . . . . . . . 4841 1 608 . 1 1 48 48 ARG H H 1 7.871 0.03 . 1 . . . . . . . . 4841 1 609 . 1 1 48 48 ARG CA C 13 53.562 0.1 . 1 . . . . . . . . 4841 1 610 . 1 1 48 48 ARG HA H 1 4.697 0.03 . 1 . . . . . . . . 4841 1 611 . 1 1 48 48 ARG CB C 13 30.698 0.1 . 1 . . . . . . . . 4841 1 612 . 1 1 48 48 ARG HB2 H 1 1.697 0.03 . 2 . . . . . . . . 4841 1 613 . 1 1 48 48 ARG HB3 H 1 1.820 0.03 . 2 . . . . . . . . 4841 1 614 . 1 1 48 48 ARG CG C 13 26.722 0.1 . 1 . . . . . . . . 4841 1 615 . 1 1 48 48 ARG HG2 H 1 1.564 0.03 . 2 . . . . . . . . 4841 1 616 . 1 1 48 48 ARG HG3 H 1 1.608 0.03 . 2 . . . . . . . . 4841 1 617 . 1 1 48 48 ARG CD C 13 43.649 0.1 . 1 . . . . . . . . 4841 1 618 . 1 1 48 48 ARG HD2 H 1 3.153 0.03 . 1 . . . . . . . . 4841 1 619 . 1 1 48 48 ARG HD3 H 1 3.153 0.03 . 1 . . . . . . . . 4841 1 620 . 1 1 49 49 PRO CD C 13 50.580 0.1 . 1 . . . . . . . . 4841 1 621 . 1 1 49 49 PRO CA C 13 63.310 0.1 . 1 . . . . . . . . 4841 1 622 . 1 1 49 49 PRO HA H 1 4.417 0.03 . 1 . . . . . . . . 4841 1 623 . 1 1 49 49 PRO CB C 13 31.692 0.1 . 1 . . . . . . . . 4841 1 624 . 1 1 49 49 PRO HB2 H 1 1.797 0.03 . 2 . . . . . . . . 4841 1 625 . 1 1 49 49 PRO HB3 H 1 2.183 0.03 . 2 . . . . . . . . 4841 1 626 . 1 1 49 49 PRO CG C 13 27.350 0.1 . 1 . . . . . . . . 4841 1 627 . 1 1 49 49 PRO HG2 H 1 1.966 0.03 . 1 . . . . . . . . 4841 1 628 . 1 1 49 49 PRO HG3 H 1 1.966 0.03 . 1 . . . . . . . . 4841 1 629 . 1 1 49 49 PRO HD2 H 1 3.598 0.03 . 2 . . . . . . . . 4841 1 630 . 1 1 49 49 PRO HD3 H 1 3.767 0.03 . 2 . . . . . . . . 4841 1 631 . 1 1 49 49 PRO C C 13 176.167 0.1 . 1 . . . . . . . . 4841 1 632 . 1 1 50 50 PHE N N 15 120.496 0.1 . 1 . . . . . . . . 4841 1 633 . 1 1 50 50 PHE H H 1 8.182 0.03 . 1 . . . . . . . . 4841 1 634 . 1 1 50 50 PHE CA C 13 57.500 0.1 . 1 . . . . . . . . 4841 1 635 . 1 1 50 50 PHE HA H 1 4.606 0.03 . 1 . . . . . . . . 4841 1 636 . 1 1 50 50 PHE CB C 13 40.059 0.1 . 1 . . . . . . . . 4841 1 637 . 1 1 50 50 PHE HB2 H 1 3.030 0.03 . 1 . . . . . . . . 4841 1 638 . 1 1 50 50 PHE HB3 H 1 3.030 0.03 . 1 . . . . . . . . 4841 1 639 . 1 1 50 50 PHE HD1 H 1 7.162 0.03 . 1 . . . . . . . . 4841 1 640 . 1 1 50 50 PHE HD2 H 1 7.162 0.03 . 1 . . . . . . . . 4841 1 641 . 1 1 50 50 PHE CD1 C 13 132.373 0.1 . 1 . . . . . . . . 4841 1 642 . 1 1 50 50 PHE C C 13 175.037 0.1 . 1 . . . . . . . . 4841 1 643 . 1 1 51 51 ARG N N 15 124.076 0.1 . 1 . . . . . . . . 4841 1 644 . 1 1 51 51 ARG H H 1 8.336 0.03 . 1 . . . . . . . . 4841 1 645 . 1 1 51 51 ARG CA C 13 55.898 0.1 . 1 . . . . . . . . 4841 1 646 . 1 1 51 51 ARG HA H 1 4.299 0.03 . 1 . . . . . . . . 4841 1 647 . 1 1 51 51 ARG CB C 13 31.070 0.1 . 1 . . . . . . . . 4841 1 648 . 1 1 51 51 ARG HB2 H 1 1.669 0.03 . 2 . . . . . . . . 4841 1 649 . 1 1 51 51 ARG HB3 H 1 1.802 0.03 . 2 . . . . . . . . 4841 1 650 . 1 1 51 51 ARG CG C 13 26.839 0.1 . 1 . . . . . . . . 4841 1 651 . 1 1 51 51 ARG HG2 H 1 1.550 0.03 . 1 . . . . . . . . 4841 1 652 . 1 1 51 51 ARG HG3 H 1 1.550 0.03 . 1 . . . . . . . . 4841 1 653 . 1 1 51 51 ARG CD C 13 43.335 0.1 . 1 . . . . . . . . 4841 1 654 . 1 1 51 51 ARG HD2 H 1 3.152 0.03 . 1 . . . . . . . . 4841 1 655 . 1 1 51 51 ARG HD3 H 1 3.152 0.03 . 1 . . . . . . . . 4841 1 656 . 1 1 51 51 ARG C C 13 176.105 0.1 . 1 . . . . . . . . 4841 1 657 . 1 1 52 52 GLY N N 15 109.604 0.1 . 1 . . . . . . . . 4841 1 658 . 1 1 52 52 GLY H H 1 7.770 0.03 . 1 . . . . . . . . 4841 1 659 . 1 1 52 52 GLY CA C 13 44.947 0.1 . 1 . . . . . . . . 4841 1 660 . 1 1 52 52 GLY HA2 H 1 3.778 0.03 . 2 . . . . . . . . 4841 1 661 . 1 1 52 52 GLY HA3 H 1 3.968 0.03 . 2 . . . . . . . . 4841 1 662 . 1 1 52 52 GLY C C 13 173.300 0.1 . 1 . . . . . . . . 4841 1 663 . 1 1 53 53 MET N N 15 120.947 0.1 . 1 . . . . . . . . 4841 1 664 . 1 1 53 53 MET H H 1 8.348 0.03 . 1 . . . . . . . . 4841 1 665 . 1 1 53 53 MET CA C 13 56.548 0.1 . 1 . . . . . . . . 4841 1 666 . 1 1 53 53 MET HA H 1 4.512 0.03 . 1 . . . . . . . . 4841 1 667 . 1 1 53 53 MET CB C 13 35.093 0.1 . 1 . . . . . . . . 4841 1 668 . 1 1 53 53 MET HB2 H 1 1.922 0.03 . 2 . . . . . . . . 4841 1 669 . 1 1 53 53 MET HB3 H 1 2.033 0.03 . 2 . . . . . . . . 4841 1 670 . 1 1 53 53 MET CG C 13 32.392 0.1 . 1 . . . . . . . . 4841 1 671 . 1 1 53 53 MET HG2 H 1 2.653 0.03 . 2 . . . . . . . . 4841 1 672 . 1 1 53 53 MET HG3 H 1 2.734 0.03 . 2 . . . . . . . . 4841 1 673 . 1 1 53 53 MET HE1 H 1 2.069 0.03 . 1 . . . . . . . . 4841 1 674 . 1 1 53 53 MET HE2 H 1 2.069 0.03 . 1 . . . . . . . . 4841 1 675 . 1 1 53 53 MET HE3 H 1 2.069 0.03 . 1 . . . . . . . . 4841 1 676 . 1 1 53 53 MET CE C 13 17.278 0.1 . 1 . . . . . . . . 4841 1 677 . 1 1 53 53 MET C C 13 175.466 0.1 . 1 . . . . . . . . 4841 1 678 . 1 1 54 54 SER N N 15 120.940 0.1 . 1 . . . . . . . . 4841 1 679 . 1 1 54 54 SER H H 1 8.962 0.03 . 1 . . . . . . . . 4841 1 680 . 1 1 54 54 SER CA C 13 57.483 0.1 . 1 . . . . . . . . 4841 1 681 . 1 1 54 54 SER HA H 1 4.807 0.03 . 1 . . . . . . . . 4841 1 682 . 1 1 54 54 SER CB C 13 65.988 0.1 . 1 . . . . . . . . 4841 1 683 . 1 1 54 54 SER HB2 H 1 4.088 0.03 . 2 . . . . . . . . 4841 1 684 . 1 1 54 54 SER HB3 H 1 4.506 0.03 . 2 . . . . . . . . 4841 1 685 . 1 1 54 54 SER C C 13 175.456 0.1 . 1 . . . . . . . . 4841 1 686 . 1 1 55 55 GLU N N 15 120.781 0.1 . 1 . . . . . . . . 4841 1 687 . 1 1 55 55 GLU H H 1 9.142 0.03 . 1 . . . . . . . . 4841 1 688 . 1 1 55 55 GLU CA C 13 61.018 0.1 . 1 . . . . . . . . 4841 1 689 . 1 1 55 55 GLU HA H 1 3.833 0.03 . 1 . . . . . . . . 4841 1 690 . 1 1 55 55 GLU CB C 13 29.222 0.1 . 1 . . . . . . . . 4841 1 691 . 1 1 55 55 GLU HB2 H 1 1.978 0.03 . 2 . . . . . . . . 4841 1 692 . 1 1 55 55 GLU HB3 H 1 2.134 0.03 . 2 . . . . . . . . 4841 1 693 . 1 1 55 55 GLU CG C 13 38.048 0.1 . 1 . . . . . . . . 4841 1 694 . 1 1 55 55 GLU HG2 H 1 2.334 0.03 . 2 . . . . . . . . 4841 1 695 . 1 1 55 55 GLU HG3 H 1 2.422 0.03 . 2 . . . . . . . . 4841 1 696 . 1 1 55 55 GLU C C 13 178.219 0.1 . 1 . . . . . . . . 4841 1 697 . 1 1 56 56 GLU N N 15 118.746 0.1 . 1 . . . . . . . . 4841 1 698 . 1 1 56 56 GLU H H 1 8.832 0.03 . 1 . . . . . . . . 4841 1 699 . 1 1 56 56 GLU CA C 13 60.189 0.1 . 1 . . . . . . . . 4841 1 700 . 1 1 56 56 GLU HA H 1 4.040 0.03 . 1 . . . . . . . . 4841 1 701 . 1 1 56 56 GLU CB C 13 29.159 0.1 . 1 . . . . . . . . 4841 1 702 . 1 1 56 56 GLU HB2 H 1 2.085 0.03 . 1 . . . . . . . . 4841 1 703 . 1 1 56 56 GLU HB3 H 1 2.085 0.03 . 1 . . . . . . . . 4841 1 704 . 1 1 56 56 GLU CG C 13 36.882 0.1 . 1 . . . . . . . . 4841 1 705 . 1 1 56 56 GLU HG2 H 1 2.382 0.03 . 1 . . . . . . . . 4841 1 706 . 1 1 56 56 GLU HG3 H 1 2.382 0.03 . 1 . . . . . . . . 4841 1 707 . 1 1 56 56 GLU C C 13 179.213 0.1 . 1 . . . . . . . . 4841 1 708 . 1 1 57 57 GLU N N 15 120.933 0.1 . 1 . . . . . . . . 4841 1 709 . 1 1 57 57 GLU H H 1 7.905 0.03 . 1 . . . . . . . . 4841 1 710 . 1 1 57 57 GLU CA C 13 59.564 0.1 . 1 . . . . . . . . 4841 1 711 . 1 1 57 57 GLU HA H 1 4.062 0.03 . 1 . . . . . . . . 4841 1 712 . 1 1 57 57 GLU CB C 13 29.712 0.1 . 1 . . . . . . . . 4841 1 713 . 1 1 57 57 GLU HB2 H 1 2.122 0.03 . 2 . . . . . . . . 4841 1 714 . 1 1 57 57 GLU HB3 H 1 2.401 0.03 . 2 . . . . . . . . 4841 1 715 . 1 1 57 57 GLU CG C 13 37.410 0.1 . 1 . . . . . . . . 4841 1 716 . 1 1 57 57 GLU HG2 H 1 2.387 0.03 . 1 . . . . . . . . 4841 1 717 . 1 1 57 57 GLU HG3 H 1 2.387 0.03 . 1 . . . . . . . . 4841 1 718 . 1 1 57 57 GLU C C 13 179.213 0.1 . 1 . . . . . . . . 4841 1 719 . 1 1 58 58 VAL N N 15 120.183 0.1 . 1 . . . . . . . . 4841 1 720 . 1 1 58 58 VAL H H 1 8.059 0.03 . 1 . . . . . . . . 4841 1 721 . 1 1 58 58 VAL CA C 13 66.438 0.1 . 1 . . . . . . . . 4841 1 722 . 1 1 58 58 VAL HA H 1 3.574 0.03 . 1 . . . . . . . . 4841 1 723 . 1 1 58 58 VAL CB C 13 31.156 0.1 . 1 . . . . . . . . 4841 1 724 . 1 1 58 58 VAL HB H 1 2.146 0.03 . 1 . . . . . . . . 4841 1 725 . 1 1 58 58 VAL HG11 H 1 0.791 0.03 . 1 . . . . . . . . 4841 1 726 . 1 1 58 58 VAL HG12 H 1 0.791 0.03 . 1 . . . . . . . . 4841 1 727 . 1 1 58 58 VAL HG13 H 1 0.791 0.03 . 1 . . . . . . . . 4841 1 728 . 1 1 58 58 VAL HG21 H 1 0.841 0.03 . 1 . . . . . . . . 4841 1 729 . 1 1 58 58 VAL HG22 H 1 0.841 0.03 . 1 . . . . . . . . 4841 1 730 . 1 1 58 58 VAL HG23 H 1 0.841 0.03 . 1 . . . . . . . . 4841 1 731 . 1 1 58 58 VAL CG1 C 13 21.217 0.1 . 1 . . . . . . . . 4841 1 732 . 1 1 58 58 VAL CG2 C 13 23.740 0.1 . 1 . . . . . . . . 4841 1 733 . 1 1 58 58 VAL C C 13 177.015 0.1 . 1 . . . . . . . . 4841 1 734 . 1 1 59 59 PHE N N 15 120.046 0.1 . 1 . . . . . . . . 4841 1 735 . 1 1 59 59 PHE H H 1 8.359 0.03 . 1 . . . . . . . . 4841 1 736 . 1 1 59 59 PHE CA C 13 62.501 0.1 . 1 . . . . . . . . 4841 1 737 . 1 1 59 59 PHE HA H 1 3.988 0.03 . 1 . . . . . . . . 4841 1 738 . 1 1 59 59 PHE CB C 13 38.984 0.1 . 1 . . . . . . . . 4841 1 739 . 1 1 59 59 PHE HB2 H 1 3.060 0.03 . 2 . . . . . . . . 4841 1 740 . 1 1 59 59 PHE HB3 H 1 3.298 0.03 . 2 . . . . . . . . 4841 1 741 . 1 1 59 59 PHE C C 13 176.816 0.1 . 1 . . . . . . . . 4841 1 742 . 1 1 60 60 THR N N 15 114.904 0.1 . 1 . . . . . . . . 4841 1 743 . 1 1 60 60 THR H H 1 8.324 0.03 . 1 . . . . . . . . 4841 1 744 . 1 1 60 60 THR CA C 13 66.916 0.1 . 1 . . . . . . . . 4841 1 745 . 1 1 60 60 THR HA H 1 3.771 0.03 . 1 . . . . . . . . 4841 1 746 . 1 1 60 60 THR CB C 13 68.970 0.1 . 1 . . . . . . . . 4841 1 747 . 1 1 60 60 THR HB H 1 4.328 0.03 . 1 . . . . . . . . 4841 1 748 . 1 1 60 60 THR HG21 H 1 1.243 0.03 . 1 . . . . . . . . 4841 1 749 . 1 1 60 60 THR HG22 H 1 1.243 0.03 . 1 . . . . . . . . 4841 1 750 . 1 1 60 60 THR HG23 H 1 1.243 0.03 . 1 . . . . . . . . 4841 1 751 . 1 1 60 60 THR CG2 C 13 21.752 0.1 . 1 . . . . . . . . 4841 1 752 . 1 1 60 60 THR C C 13 176.387 0.1 . 1 . . . . . . . . 4841 1 753 . 1 1 61 61 GLU N N 15 120.550 0.1 . 1 . . . . . . . . 4841 1 754 . 1 1 61 61 GLU H H 1 7.974 0.03 . 1 . . . . . . . . 4841 1 755 . 1 1 61 61 GLU CA C 13 59.355 0.1 . 1 . . . . . . . . 4841 1 756 . 1 1 61 61 GLU HA H 1 4.038 0.03 . 1 . . . . . . . . 4841 1 757 . 1 1 61 61 GLU CB C 13 29.505 0.1 . 1 . . . . . . . . 4841 1 758 . 1 1 61 61 GLU HB2 H 1 2.005 0.03 . 1 . . . . . . . . 4841 1 759 . 1 1 61 61 GLU HB3 H 1 2.005 0.03 . 1 . . . . . . . . 4841 1 760 . 1 1 61 61 GLU C C 13 180.144 0.1 . 1 . . . . . . . . 4841 1 761 . 1 1 62 62 VAL N N 15 122.229 0.1 . 1 . . . . . . . . 4841 1 762 . 1 1 62 62 VAL H H 1 8.345 0.03 . 1 . . . . . . . . 4841 1 763 . 1 1 62 62 VAL CA C 13 66.959 0.1 . 1 . . . . . . . . 4841 1 764 . 1 1 62 62 VAL HA H 1 2.972 0.03 . 1 . . . . . . . . 4841 1 765 . 1 1 62 62 VAL CB C 13 30.907 0.1 . 1 . . . . . . . . 4841 1 766 . 1 1 62 62 VAL HB H 1 1.532 0.03 . 1 . . . . . . . . 4841 1 767 . 1 1 62 62 VAL HG11 H 1 -0.227 0.03 . 1 . . . . . . . . 4841 1 768 . 1 1 62 62 VAL HG12 H 1 -0.227 0.03 . 1 . . . . . . . . 4841 1 769 . 1 1 62 62 VAL HG13 H 1 -0.227 0.03 . 1 . . . . . . . . 4841 1 770 . 1 1 62 62 VAL HG21 H 1 0.549 0.03 . 1 . . . . . . . . 4841 1 771 . 1 1 62 62 VAL HG22 H 1 0.549 0.03 . 1 . . . . . . . . 4841 1 772 . 1 1 62 62 VAL HG23 H 1 0.549 0.03 . 1 . . . . . . . . 4841 1 773 . 1 1 62 62 VAL CG1 C 13 21.195 0.1 . 1 . . . . . . . . 4841 1 774 . 1 1 62 62 VAL CG2 C 13 23.246 0.1 . 1 . . . . . . . . 4841 1 775 . 1 1 62 62 VAL C C 13 176.617 0.1 . 1 . . . . . . . . 4841 1 776 . 1 1 63 63 ALA N N 15 122.183 0.1 . 1 . . . . . . . . 4841 1 777 . 1 1 63 63 ALA H H 1 8.722 0.03 . 1 . . . . . . . . 4841 1 778 . 1 1 63 63 ALA CA C 13 55.306 0.1 . 1 . . . . . . . . 4841 1 779 . 1 1 63 63 ALA HA H 1 3.760 0.03 . 1 . . . . . . . . 4841 1 780 . 1 1 63 63 ALA HB1 H 1 1.175 0.03 . 1 . . . . . . . . 4841 1 781 . 1 1 63 63 ALA HB2 H 1 1.175 0.03 . 1 . . . . . . . . 4841 1 782 . 1 1 63 63 ALA HB3 H 1 1.175 0.03 . 1 . . . . . . . . 4841 1 783 . 1 1 63 63 ALA CB C 13 17.616 0.1 . 1 . . . . . . . . 4841 1 784 . 1 1 63 63 ALA C C 13 180.113 0.1 . 1 . . . . . . . . 4841 1 785 . 1 1 64 64 ASN N N 15 114.535 0.1 . 1 . . . . . . . . 4841 1 786 . 1 1 64 64 ASN H H 1 7.523 0.03 . 1 . . . . . . . . 4841 1 787 . 1 1 64 64 ASN CA C 13 55.550 0.1 . 1 . . . . . . . . 4841 1 788 . 1 1 64 64 ASN HA H 1 4.429 0.03 . 1 . . . . . . . . 4841 1 789 . 1 1 64 64 ASN CB C 13 38.485 0.1 . 1 . . . . . . . . 4841 1 790 . 1 1 64 64 ASN HB2 H 1 2.798 0.03 . 1 . . . . . . . . 4841 1 791 . 1 1 64 64 ASN HB3 H 1 2.798 0.03 . 1 . . . . . . . . 4841 1 792 . 1 1 64 64 ASN ND2 N 15 113.423 0.1 . 1 . . . . . . . . 4841 1 793 . 1 1 64 64 ASN HD21 H 1 6.898 0.03 . 2 . . . . . . . . 4841 1 794 . 1 1 64 64 ASN HD22 H 1 7.676 0.03 . 2 . . . . . . . . 4841 1 795 . 1 1 64 64 ASN C C 13 177.790 0.1 . 1 . . . . . . . . 4841 1 796 . 1 1 65 65 LEU N N 15 121.397 0.1 . 1 . . . . . . . . 4841 1 797 . 1 1 65 65 LEU H H 1 7.531 0.03 . 1 . . . . . . . . 4841 1 798 . 1 1 65 65 LEU CA C 13 57.219 0.1 . 1 . . . . . . . . 4841 1 799 . 1 1 65 65 LEU HA H 1 4.045 0.03 . 1 . . . . . . . . 4841 1 800 . 1 1 65 65 LEU CB C 13 42.296 0.1 . 1 . . . . . . . . 4841 1 801 . 1 1 65 65 LEU HB2 H 1 1.371 0.03 . 2 . . . . . . . . 4841 1 802 . 1 1 65 65 LEU HB3 H 1 1.471 0.03 . 2 . . . . . . . . 4841 1 803 . 1 1 65 65 LEU CG C 13 26.225 0.1 . 1 . . . . . . . . 4841 1 804 . 1 1 65 65 LEU HG H 1 1.573 0.03 . 1 . . . . . . . . 4841 1 805 . 1 1 65 65 LEU HD11 H 1 0.830 0.03 . 1 . . . . . . . . 4841 1 806 . 1 1 65 65 LEU HD12 H 1 0.830 0.03 . 1 . . . . . . . . 4841 1 807 . 1 1 65 65 LEU HD13 H 1 0.830 0.03 . 1 . . . . . . . . 4841 1 808 . 1 1 65 65 LEU HD21 H 1 0.774 0.03 . 1 . . . . . . . . 4841 1 809 . 1 1 65 65 LEU HD22 H 1 0.774 0.03 . 1 . . . . . . . . 4841 1 810 . 1 1 65 65 LEU HD23 H 1 0.774 0.03 . 1 . . . . . . . . 4841 1 811 . 1 1 65 65 LEU CD1 C 13 24.402 0.1 . 1 . . . . . . . . 4841 1 812 . 1 1 65 65 LEU CD2 C 13 24.237 0.1 . 1 . . . . . . . . 4841 1 813 . 1 1 65 65 LEU C C 13 178.512 0.1 . 1 . . . . . . . . 4841 1 814 . 1 1 66 66 PHE N N 15 115.195 0.1 . 1 . . . . . . . . 4841 1 815 . 1 1 66 66 PHE H H 1 8.221 0.03 . 1 . . . . . . . . 4841 1 816 . 1 1 66 66 PHE CA C 13 53.329 0.1 . 1 . . . . . . . . 4841 1 817 . 1 1 66 66 PHE HA H 1 4.887 0.03 . 1 . . . . . . . . 4841 1 818 . 1 1 66 66 PHE CB C 13 36.199 0.1 . 1 . . . . . . . . 4841 1 819 . 1 1 66 66 PHE HB2 H 1 2.916 0.03 . 2 . . . . . . . . 4841 1 820 . 1 1 66 66 PHE HB3 H 1 3.696 0.03 . 2 . . . . . . . . 4841 1 821 . 1 1 66 66 PHE HD1 H 1 6.602 0.03 . 1 . . . . . . . . 4841 1 822 . 1 1 66 66 PHE HD2 H 1 6.602 0.03 . 1 . . . . . . . . 4841 1 823 . 1 1 66 66 PHE HE1 H 1 6.682 0.03 . 1 . . . . . . . . 4841 1 824 . 1 1 66 66 PHE HE2 H 1 6.682 0.03 . 1 . . . . . . . . 4841 1 825 . 1 1 66 66 PHE CD1 C 13 129.503 0.1 . 1 . . . . . . . . 4841 1 826 . 1 1 66 66 PHE CE1 C 13 130.956 0.1 . 1 . . . . . . . . 4841 1 827 . 1 1 66 66 PHE CZ C 13 129.567 0.1 . 1 . . . . . . . . 4841 1 828 . 1 1 66 66 PHE HZ H 1 6.013 0.03 . 1 . . . . . . . . 4841 1 829 . 1 1 66 66 PHE C C 13 174.817 0.1 . 1 . . . . . . . . 4841 1 830 . 1 1 67 67 ARG N N 15 121.387 0.1 . 1 . . . . . . . . 4841 1 831 . 1 1 67 67 ARG H H 1 6.973 0.03 . 1 . . . . . . . . 4841 1 832 . 1 1 67 67 ARG CA C 13 58.698 0.1 . 1 . . . . . . . . 4841 1 833 . 1 1 67 67 ARG HA H 1 4.124 0.03 . 1 . . . . . . . . 4841 1 834 . 1 1 67 67 ARG CB C 13 29.750 0.1 . 1 . . . . . . . . 4841 1 835 . 1 1 67 67 ARG HB2 H 1 1.862 0.03 . 2 . . . . . . . . 4841 1 836 . 1 1 67 67 ARG HB3 H 1 2.006 0.03 . 2 . . . . . . . . 4841 1 837 . 1 1 67 67 ARG CG C 13 26.839 0.1 . 1 . . . . . . . . 4841 1 838 . 1 1 67 67 ARG HG2 H 1 1.724 0.03 . 2 . . . . . . . . 4841 1 839 . 1 1 67 67 ARG HG3 H 1 1.827 0.03 . 2 . . . . . . . . 4841 1 840 . 1 1 67 67 ARG CD C 13 43.393 0.1 . 1 . . . . . . . . 4841 1 841 . 1 1 67 67 ARG HD2 H 1 3.274 0.03 . 2 . . . . . . . . 4841 1 842 . 1 1 67 67 ARG HD3 H 1 3.312 0.03 . 2 . . . . . . . . 4841 1 843 . 1 1 67 67 ARG C C 13 177.905 0.1 . 1 . . . . . . . . 4841 1 844 . 1 1 68 68 GLY N N 15 115.764 0.1 . 1 . . . . . . . . 4841 1 845 . 1 1 68 68 GLY H H 1 9.415 0.03 . 1 . . . . . . . . 4841 1 846 . 1 1 68 68 GLY CA C 13 45.444 0.1 . 1 . . . . . . . . 4841 1 847 . 1 1 68 68 GLY HA2 H 1 3.893 0.03 . 2 . . . . . . . . 4841 1 848 . 1 1 68 68 GLY HA3 H 1 4.330 0.03 . 2 . . . . . . . . 4841 1 849 . 1 1 68 68 GLY C C 13 174.169 0.1 . 1 . . . . . . . . 4841 1 850 . 1 1 69 69 GLN N N 15 120.504 0.1 . 1 . . . . . . . . 4841 1 851 . 1 1 69 69 GLN H H 1 8.491 0.03 . 1 . . . . . . . . 4841 1 852 . 1 1 69 69 GLN CA C 13 52.093 0.1 . 1 . . . . . . . . 4841 1 853 . 1 1 69 69 GLN HA H 1 4.833 0.03 . 1 . . . . . . . . 4841 1 854 . 1 1 69 69 GLN CB C 13 26.189 0.1 . 1 . . . . . . . . 4841 1 855 . 1 1 69 69 GLN HB2 H 1 1.849 0.03 . 1 . . . . . . . . 4841 1 856 . 1 1 69 69 GLN HB3 H 1 1.849 0.03 . 1 . . . . . . . . 4841 1 857 . 1 1 69 69 GLN CG C 13 31.306 0.1 . 1 . . . . . . . . 4841 1 858 . 1 1 69 69 GLN HG2 H 1 2.234 0.03 . 1 . . . . . . . . 4841 1 859 . 1 1 69 69 GLN HG3 H 1 2.234 0.03 . 1 . . . . . . . . 4841 1 860 . 1 1 69 69 GLN NE2 N 15 111.110 0.1 . 1 . . . . . . . . 4841 1 861 . 1 1 69 69 GLN HE21 H 1 6.770 0.03 . 2 . . . . . . . . 4841 1 862 . 1 1 69 69 GLN HE22 H 1 7.521 0.03 . 2 . . . . . . . . 4841 1 863 . 1 1 69 69 GLN C C 13 176.387 0.1 . 1 . . . . . . . . 4841 1 864 . 1 1 70 70 GLU N N 15 120.383 0.1 . 1 . . . . . . . . 4841 1 865 . 1 1 70 70 GLU H H 1 8.592 0.03 . 1 . . . . . . . . 4841 1 866 . 1 1 70 70 GLU CA C 13 61.181 0.1 . 1 . . . . . . . . 4841 1 867 . 1 1 70 70 GLU HA H 1 3.930 0.03 . 1 . . . . . . . . 4841 1 868 . 1 1 70 70 GLU CB C 13 29.041 0.1 . 1 . . . . . . . . 4841 1 869 . 1 1 70 70 GLU HB2 H 1 2.134 0.03 . 1 . . . . . . . . 4841 1 870 . 1 1 70 70 GLU HB3 H 1 2.134 0.03 . 1 . . . . . . . . 4841 1 871 . 1 1 70 70 GLU CG C 13 37.315 0.1 . 1 . . . . . . . . 4841 1 872 . 1 1 70 70 GLU HG2 H 1 2.388 0.03 . 2 . . . . . . . . 4841 1 873 . 1 1 70 70 GLU HG3 H 1 2.543 0.03 . 2 . . . . . . . . 4841 1 874 . 1 1 70 70 GLU C C 13 178.512 0.1 . 1 . . . . . . . . 4841 1 875 . 1 1 71 71 ASP N N 15 119.256 0.1 . 1 . . . . . . . . 4841 1 876 . 1 1 71 71 ASP H H 1 8.989 0.03 . 1 . . . . . . . . 4841 1 877 . 1 1 71 71 ASP CA C 13 56.379 0.1 . 1 . . . . . . . . 4841 1 878 . 1 1 71 71 ASP HA H 1 4.410 0.03 . 1 . . . . . . . . 4841 1 879 . 1 1 71 71 ASP CB C 13 38.319 0.1 . 1 . . . . . . . . 4841 1 880 . 1 1 71 71 ASP HB2 H 1 2.684 0.03 . 2 . . . . . . . . 4841 1 881 . 1 1 71 71 ASP HB3 H 1 2.841 0.03 . 2 . . . . . . . . 4841 1 882 . 1 1 71 71 ASP C C 13 178.543 0.1 . 1 . . . . . . . . 4841 1 883 . 1 1 72 72 LEU N N 15 119.393 0.1 . 1 . . . . . . . . 4841 1 884 . 1 1 72 72 LEU H H 1 7.780 0.03 . 1 . . . . . . . . 4841 1 885 . 1 1 72 72 LEU CA C 13 56.710 0.1 . 1 . . . . . . . . 4841 1 886 . 1 1 72 72 LEU HA H 1 4.307 0.03 . 1 . . . . . . . . 4841 1 887 . 1 1 72 72 LEU CB C 13 41.751 0.1 . 1 . . . . . . . . 4841 1 888 . 1 1 72 72 LEU HB2 H 1 1.015 0.03 . 2 . . . . . . . . 4841 1 889 . 1 1 72 72 LEU HB3 H 1 1.657 0.03 . 2 . . . . . . . . 4841 1 890 . 1 1 72 72 LEU CG C 13 26.317 0.1 . 1 . . . . . . . . 4841 1 891 . 1 1 72 72 LEU HG H 1 1.561 0.03 . 1 . . . . . . . . 4841 1 892 . 1 1 72 72 LEU HD11 H 1 0.183 0.03 . 1 . . . . . . . . 4841 1 893 . 1 1 72 72 LEU HD12 H 1 0.183 0.03 . 1 . . . . . . . . 4841 1 894 . 1 1 72 72 LEU HD13 H 1 0.183 0.03 . 1 . . . . . . . . 4841 1 895 . 1 1 72 72 LEU HD21 H 1 0.492 0.03 . 1 . . . . . . . . 4841 1 896 . 1 1 72 72 LEU HD22 H 1 0.492 0.03 . 1 . . . . . . . . 4841 1 897 . 1 1 72 72 LEU HD23 H 1 0.492 0.03 . 1 . . . . . . . . 4841 1 898 . 1 1 72 72 LEU CD1 C 13 26.095 0.1 . 1 . . . . . . . . 4841 1 899 . 1 1 72 72 LEU CD2 C 13 21.970 0.1 . 1 . . . . . . . . 4841 1 900 . 1 1 72 72 LEU C C 13 180.605 0.1 . 1 . . . . . . . . 4841 1 901 . 1 1 73 73 LEU N N 15 120.865 0.1 . 1 . . . . . . . . 4841 1 902 . 1 1 73 73 LEU H H 1 7.893 0.03 . 1 . . . . . . . . 4841 1 903 . 1 1 73 73 LEU CA C 13 57.727 0.1 . 1 . . . . . . . . 4841 1 904 . 1 1 73 73 LEU HA H 1 4.394 0.03 . 1 . . . . . . . . 4841 1 905 . 1 1 73 73 LEU CB C 13 42.133 0.1 . 1 . . . . . . . . 4841 1 906 . 1 1 73 73 LEU HB2 H 1 1.834 0.03 . 2 . . . . . . . . 4841 1 907 . 1 1 73 73 LEU HB3 H 1 2.054 0.03 . 2 . . . . . . . . 4841 1 908 . 1 1 73 73 LEU CG C 13 27.090 0.1 . 1 . . . . . . . . 4841 1 909 . 1 1 73 73 LEU HG H 1 1.866 0.03 . 1 . . . . . . . . 4841 1 910 . 1 1 73 73 LEU HD11 H 1 0.805 0.03 . 1 . . . . . . . . 4841 1 911 . 1 1 73 73 LEU HD12 H 1 0.805 0.03 . 1 . . . . . . . . 4841 1 912 . 1 1 73 73 LEU HD13 H 1 0.805 0.03 . 1 . . . . . . . . 4841 1 913 . 1 1 73 73 LEU HD21 H 1 0.900 0.03 . 1 . . . . . . . . 4841 1 914 . 1 1 73 73 LEU HD22 H 1 0.900 0.03 . 1 . . . . . . . . 4841 1 915 . 1 1 73 73 LEU HD23 H 1 0.900 0.03 . 1 . . . . . . . . 4841 1 916 . 1 1 73 73 LEU CD1 C 13 24.071 0.1 . 1 . . . . . . . . 4841 1 917 . 1 1 73 73 LEU CD2 C 13 24.568 0.1 . 1 . . . . . . . . 4841 1 918 . 1 1 73 73 LEU C C 13 178.428 0.1 . 1 . . . . . . . . 4841 1 919 . 1 1 74 74 SER N N 15 114.767 0.1 . 1 . . . . . . . . 4841 1 920 . 1 1 74 74 SER H H 1 8.318 0.03 . 1 . . . . . . . . 4841 1 921 . 1 1 74 74 SER CA C 13 61.846 0.1 . 1 . . . . . . . . 4841 1 922 . 1 1 74 74 SER HA H 1 4.321 0.03 . 1 . . . . . . . . 4841 1 923 . 1 1 74 74 SER CB C 13 62.674 0.1 . 1 . . . . . . . . 4841 1 924 . 1 1 74 74 SER HB2 H 1 4.074 0.03 . 1 . . . . . . . . 4841 1 925 . 1 1 74 74 SER HB3 H 1 4.074 0.03 . 1 . . . . . . . . 4841 1 926 . 1 1 74 74 SER C C 13 177.905 0.1 . 1 . . . . . . . . 4841 1 927 . 1 1 75 75 GLU N N 15 119.965 0.1 . 1 . . . . . . . . 4841 1 928 . 1 1 75 75 GLU H H 1 7.917 0.03 . 1 . . . . . . . . 4841 1 929 . 1 1 75 75 GLU CA C 13 58.540 0.1 . 1 . . . . . . . . 4841 1 930 . 1 1 75 75 GLU HA H 1 4.065 0.03 . 1 . . . . . . . . 4841 1 931 . 1 1 75 75 GLU CB C 13 30.764 0.1 . 1 . . . . . . . . 4841 1 932 . 1 1 75 75 GLU HB2 H 1 1.904 0.03 . 2 . . . . . . . . 4841 1 933 . 1 1 75 75 GLU HB3 H 1 2.065 0.03 . 2 . . . . . . . . 4841 1 934 . 1 1 75 75 GLU CG C 13 37.161 0.1 . 1 . . . . . . . . 4841 1 935 . 1 1 75 75 GLU HG2 H 1 2.031 0.03 . 2 . . . . . . . . 4841 1 936 . 1 1 75 75 GLU HG3 H 1 2.355 0.03 . 2 . . . . . . . . 4841 1 937 . 1 1 75 75 GLU C C 13 177.570 0.1 . 1 . . . . . . . . 4841 1 938 . 1 1 76 76 PHE N N 15 119.448 0.1 . 1 . . . . . . . . 4841 1 939 . 1 1 76 76 PHE H H 1 7.648 0.03 . 1 . . . . . . . . 4841 1 940 . 1 1 76 76 PHE CA C 13 60.653 0.1 . 1 . . . . . . . . 4841 1 941 . 1 1 76 76 PHE HA H 1 4.351 0.03 . 1 . . . . . . . . 4841 1 942 . 1 1 76 76 PHE CB C 13 38.982 0.1 . 1 . . . . . . . . 4841 1 943 . 1 1 76 76 PHE HB2 H 1 3.296 0.03 . 2 . . . . . . . . 4841 1 944 . 1 1 76 76 PHE HB3 H 1 4.097 0.03 . 2 . . . . . . . . 4841 1 945 . 1 1 76 76 PHE HD1 H 1 7.374 0.03 . 1 . . . . . . . . 4841 1 946 . 1 1 76 76 PHE HD2 H 1 7.374 0.03 . 1 . . . . . . . . 4841 1 947 . 1 1 76 76 PHE HE1 H 1 7.097 0.03 . 1 . . . . . . . . 4841 1 948 . 1 1 76 76 PHE HE2 H 1 7.097 0.03 . 1 . . . . . . . . 4841 1 949 . 1 1 76 76 PHE CD1 C 13 131.994 0.1 . 1 . . . . . . . . 4841 1 950 . 1 1 76 76 PHE CE1 C 13 130.618 0.1 . 1 . . . . . . . . 4841 1 951 . 1 1 76 76 PHE CZ C 13 129.059 0.1 . 1 . . . . . . . . 4841 1 952 . 1 1 76 76 PHE HZ H 1 6.833 0.03 . 1 . . . . . . . . 4841 1 953 . 1 1 76 76 PHE C C 13 177.151 0.1 . 1 . . . . . . . . 4841 1 954 . 1 1 77 77 GLY N N 15 100.779 0.1 . 1 . . . . . . . . 4841 1 955 . 1 1 77 77 GLY H H 1 7.753 0.03 . 1 . . . . . . . . 4841 1 956 . 1 1 77 77 GLY CA C 13 46.935 0.1 . 1 . . . . . . . . 4841 1 957 . 1 1 77 77 GLY HA2 H 1 3.481 0.03 . 2 . . . . . . . . 4841 1 958 . 1 1 77 77 GLY HA3 H 1 3.863 0.03 . 2 . . . . . . . . 4841 1 959 . 1 1 77 77 GLY C C 13 175.058 0.1 . 1 . . . . . . . . 4841 1 960 . 1 1 78 78 GLN N N 15 116.781 0.1 . 1 . . . . . . . . 4841 1 961 . 1 1 78 78 GLN H H 1 7.282 0.03 . 1 . . . . . . . . 4841 1 962 . 1 1 78 78 GLN CA C 13 57.056 0.1 . 1 . . . . . . . . 4841 1 963 . 1 1 78 78 GLN HA H 1 3.865 0.03 . 1 . . . . . . . . 4841 1 964 . 1 1 78 78 GLN CB C 13 28.047 0.1 . 1 . . . . . . . . 4841 1 965 . 1 1 78 78 GLN HB2 H 1 1.543 0.03 . 2 . . . . . . . . 4841 1 966 . 1 1 78 78 GLN HB3 H 1 1.634 0.03 . 2 . . . . . . . . 4841 1 967 . 1 1 78 78 GLN CG C 13 33.515 0.1 . 1 . . . . . . . . 4841 1 968 . 1 1 78 78 GLN HG2 H 1 1.590 0.03 . 2 . . . . . . . . 4841 1 969 . 1 1 78 78 GLN HG3 H 1 1.980 0.03 . 2 . . . . . . . . 4841 1 970 . 1 1 78 78 GLN NE2 N 15 112.128 0.1 . 1 . . . . . . . . 4841 1 971 . 1 1 78 78 GLN HE21 H 1 6.954 0.03 . 2 . . . . . . . . 4841 1 972 . 1 1 78 78 GLN HE22 H 1 7.443 0.03 . 2 . . . . . . . . 4841 1 973 . 1 1 78 78 GLN C C 13 175.895 0.1 . 1 . . . . . . . . 4841 1 974 . 1 1 79 79 PHE N N 15 115.970 0.1 . 1 . . . . . . . . 4841 1 975 . 1 1 79 79 PHE H H 1 7.625 0.03 . 1 . . . . . . . . 4841 1 976 . 1 1 79 79 PHE CA C 13 58.035 0.1 . 1 . . . . . . . . 4841 1 977 . 1 1 79 79 PHE HA H 1 4.172 0.03 . 1 . . . . . . . . 4841 1 978 . 1 1 79 79 PHE CB C 13 38.816 0.1 . 1 . . . . . . . . 4841 1 979 . 1 1 79 79 PHE HB2 H 1 2.450 0.03 . 2 . . . . . . . . 4841 1 980 . 1 1 79 79 PHE HB3 H 1 2.971 0.03 . 2 . . . . . . . . 4841 1 981 . 1 1 79 79 PHE HD1 H 1 7.158 0.03 . 1 . . . . . . . . 4841 1 982 . 1 1 79 79 PHE HD2 H 1 7.158 0.03 . 1 . . . . . . . . 4841 1 983 . 1 1 79 79 PHE CD1 C 13 132.591 0.1 . 1 . . . . . . . . 4841 1 984 . 1 1 79 79 PHE C C 13 173.112 0.1 . 1 . . . . . . . . 4841 1 985 . 1 1 80 80 LEU N N 15 118.107 0.1 . 1 . . . . . . . . 4841 1 986 . 1 1 80 80 LEU H H 1 6.858 0.03 . 1 . . . . . . . . 4841 1 987 . 1 1 80 80 LEU CA C 13 51.574 0.1 . 1 . . . . . . . . 4841 1 988 . 1 1 80 80 LEU HA H 1 4.654 0.03 . 1 . . . . . . . . 4841 1 989 . 1 1 80 80 LEU CB C 13 42.425 0.1 . 1 . . . . . . . . 4841 1 990 . 1 1 80 80 LEU HB2 H 1 1.431 0.03 . 1 . . . . . . . . 4841 1 991 . 1 1 80 80 LEU HB3 H 1 1.431 0.03 . 1 . . . . . . . . 4841 1 992 . 1 1 80 80 LEU CG C 13 26.250 0.1 . 1 . . . . . . . . 4841 1 993 . 1 1 80 80 LEU HG H 1 1.274 0.03 . 1 . . . . . . . . 4841 1 994 . 1 1 80 80 LEU HD11 H 1 0.688 0.03 . 1 . . . . . . . . 4841 1 995 . 1 1 80 80 LEU HD12 H 1 0.688 0.03 . 1 . . . . . . . . 4841 1 996 . 1 1 80 80 LEU HD13 H 1 0.688 0.03 . 1 . . . . . . . . 4841 1 997 . 1 1 80 80 LEU HD21 H 1 0.675 0.03 . 1 . . . . . . . . 4841 1 998 . 1 1 80 80 LEU HD22 H 1 0.675 0.03 . 1 . . . . . . . . 4841 1 999 . 1 1 80 80 LEU HD23 H 1 0.675 0.03 . 1 . . . . . . . . 4841 1 1000 . 1 1 80 80 LEU CD1 C 13 26.187 0.1 . 1 . . . . . . . . 4841 1 1001 . 1 1 80 80 LEU CD2 C 13 23.884 0.1 . 1 . . . . . . . . 4841 1 1002 . 1 1 81 81 PRO CD C 13 50.580 0.1 . 1 . . . . . . . . 4841 1 1003 . 1 1 81 81 PRO CA C 13 64.055 0.1 . 1 . . . . . . . . 4841 1 1004 . 1 1 81 81 PRO HA H 1 4.341 0.03 . 1 . . . . . . . . 4841 1 1005 . 1 1 81 81 PRO CB C 13 32.182 0.1 . 1 . . . . . . . . 4841 1 1006 . 1 1 81 81 PRO HB2 H 1 1.935 0.03 . 2 . . . . . . . . 4841 1 1007 . 1 1 81 81 PRO HB3 H 1 2.381 0.03 . 2 . . . . . . . . 4841 1 1008 . 1 1 81 81 PRO CG C 13 27.716 0.1 . 1 . . . . . . . . 4841 1 1009 . 1 1 81 81 PRO HG2 H 1 2.141 0.03 . 1 . . . . . . . . 4841 1 1010 . 1 1 81 81 PRO HG3 H 1 2.141 0.03 . 1 . . . . . . . . 4841 1 1011 . 1 1 81 81 PRO HD2 H 1 3.712 0.03 . 1 . . . . . . . . 4841 1 1012 . 1 1 81 81 PRO HD3 H 1 3.712 0.03 . 1 . . . . . . . . 4841 1 1013 . 1 1 81 81 PRO C C 13 178.145 0.1 . 1 . . . . . . . . 4841 1 1014 . 1 1 82 82 GLU N N 15 121.154 0.1 . 1 . . . . . . . . 4841 1 1015 . 1 1 82 82 GLU H H 1 9.150 0.03 . 1 . . . . . . . . 4841 1 1016 . 1 1 82 82 GLU CA C 13 58.367 0.1 . 1 . . . . . . . . 4841 1 1017 . 1 1 82 82 GLU HA H 1 4.017 0.03 . 1 . . . . . . . . 4841 1 1018 . 1 1 82 82 GLU CB C 13 29.538 0.1 . 1 . . . . . . . . 4841 1 1019 . 1 1 82 82 GLU HB2 H 1 1.983 0.03 . 2 . . . . . . . . 4841 1 1020 . 1 1 82 82 GLU HB3 H 1 2.034 0.03 . 2 . . . . . . . . 4841 1 1021 . 1 1 82 82 GLU C C 13 177.852 0.1 . 1 . . . . . . . . 4841 1 1022 . 1 1 83 83 ALA N N 15 122.426 0.1 . 1 . . . . . . . . 4841 1 1023 . 1 1 83 83 ALA H H 1 8.331 0.03 . 1 . . . . . . . . 4841 1 1024 . 1 1 83 83 ALA CA C 13 53.365 0.1 . 1 . . . . . . . . 4841 1 1025 . 1 1 83 83 ALA HA H 1 4.194 0.03 . 1 . . . . . . . . 4841 1 1026 . 1 1 83 83 ALA HB1 H 1 1.365 0.03 . 1 . . . . . . . . 4841 1 1027 . 1 1 83 83 ALA HB2 H 1 1.365 0.03 . 1 . . . . . . . . 4841 1 1028 . 1 1 83 83 ALA HB3 H 1 1.365 0.03 . 1 . . . . . . . . 4841 1 1029 . 1 1 83 83 ALA CB C 13 18.905 0.1 . 1 . . . . . . . . 4841 1 1030 . 1 1 83 83 ALA C C 13 178.386 0.1 . 1 . . . . . . . . 4841 1 1031 . 1 1 84 84 LYS N N 15 117.774 0.1 . 1 . . . . . . . . 4841 1 1032 . 1 1 84 84 LYS H H 1 8.129 0.03 . 1 . . . . . . . . 4841 1 1033 . 1 1 84 84 LYS CA C 13 56.544 0.1 . 1 . . . . . . . . 4841 1 1034 . 1 1 84 84 LYS HA H 1 4.219 0.03 . 1 . . . . . . . . 4841 1 1035 . 1 1 84 84 LYS CB C 13 32.686 0.1 . 1 . . . . . . . . 4841 1 1036 . 1 1 84 84 LYS HB2 H 1 1.745 0.03 . 2 . . . . . . . . 4841 1 1037 . 1 1 84 84 LYS HB3 H 1 1.889 0.03 . 2 . . . . . . . . 4841 1 1038 . 1 1 84 84 LYS CG C 13 24.996 0.1 . 1 . . . . . . . . 4841 1 1039 . 1 1 84 84 LYS HG2 H 1 1.433 0.03 . 1 . . . . . . . . 4841 1 1040 . 1 1 84 84 LYS HG3 H 1 1.433 0.03 . 1 . . . . . . . . 4841 1 1041 . 1 1 84 84 LYS CD C 13 29.060 0.1 . 1 . . . . . . . . 4841 1 1042 . 1 1 84 84 LYS HD2 H 1 1.656 0.03 . 1 . . . . . . . . 4841 1 1043 . 1 1 84 84 LYS HD3 H 1 1.656 0.03 . 1 . . . . . . . . 4841 1 1044 . 1 1 84 84 LYS CE C 13 42.071 0.1 . 1 . . . . . . . . 4841 1 1045 . 1 1 84 84 LYS HE2 H 1 2.943 0.03 . 1 . . . . . . . . 4841 1 1046 . 1 1 84 84 LYS HE3 H 1 2.943 0.03 . 1 . . . . . . . . 4841 1 1047 . 1 1 84 84 LYS C C 13 176.931 0.1 . 1 . . . . . . . . 4841 1 1048 . 1 1 85 85 ARG N N 15 119.780 0.1 . 1 . . . . . . . . 4841 1 1049 . 1 1 85 85 ARG H H 1 7.888 0.03 . 1 . . . . . . . . 4841 1 1050 . 1 1 85 85 ARG CA C 13 57.538 0.1 . 1 . . . . . . . . 4841 1 1051 . 1 1 85 85 ARG HA H 1 4.097 0.03 . 1 . . . . . . . . 4841 1 1052 . 1 1 85 85 ARG CB C 13 30.543 0.1 . 1 . . . . . . . . 4841 1 1053 . 1 1 85 85 ARG HB2 H 1 1.774 0.03 . 2 . . . . . . . . 4841 1 1054 . 1 1 85 85 ARG HB3 H 1 1.824 0.03 . 2 . . . . . . . . 4841 1 1055 . 1 1 85 85 ARG CG C 13 27.109 0.1 . 1 . . . . . . . . 4841 1 1056 . 1 1 85 85 ARG HG2 H 1 1.593 0.03 . 2 . . . . . . . . 4841 1 1057 . 1 1 85 85 ARG HG3 H 1 1.639 0.03 . 2 . . . . . . . . 4841 1 1058 . 1 1 85 85 ARG CD C 13 43.427 0.1 . 1 . . . . . . . . 4841 1 1059 . 1 1 85 85 ARG HD2 H 1 3.111 0.03 . 1 . . . . . . . . 4841 1 1060 . 1 1 85 85 ARG HD3 H 1 3.111 0.03 . 1 . . . . . . . . 4841 1 1061 . 1 1 85 85 ARG C C 13 177.287 0.1 . 1 . . . . . . . . 4841 1 1062 . 1 1 86 86 SER N N 15 115.045 0.1 . 1 . . . . . . . . 4841 1 1063 . 1 1 86 86 SER H H 1 8.167 0.03 . 1 . . . . . . . . 4841 1 1064 . 1 1 86 86 SER CA C 13 59.230 0.1 . 1 . . . . . . . . 4841 1 1065 . 1 1 86 86 SER HA H 1 4.279 0.03 . 1 . . . . . . . . 4841 1 1066 . 1 1 86 86 SER CB C 13 63.284 0.1 . 1 . . . . . . . . 4841 1 1067 . 1 1 86 86 SER HB2 H 1 3.778 0.03 . 1 . . . . . . . . 4841 1 1068 . 1 1 86 86 SER HB3 H 1 3.778 0.03 . 1 . . . . . . . . 4841 1 1069 . 1 1 86 86 SER C C 13 174.974 0.1 . 1 . . . . . . . . 4841 1 1070 . 1 1 87 87 LEU N N 15 122.454 0.1 . 1 . . . . . . . . 4841 1 1071 . 1 1 87 87 LEU H H 1 7.876 0.03 . 1 . . . . . . . . 4841 1 1072 . 1 1 87 87 LEU CA C 13 55.681 0.1 . 1 . . . . . . . . 4841 1 1073 . 1 1 87 87 LEU HA H 1 4.152 0.03 . 1 . . . . . . . . 4841 1 1074 . 1 1 87 87 LEU CB C 13 42.054 0.1 . 1 . . . . . . . . 4841 1 1075 . 1 1 87 87 LEU HB2 H 1 1.185 0.03 . 2 . . . . . . . . 4841 1 1076 . 1 1 87 87 LEU HB3 H 1 1.390 0.03 . 2 . . . . . . . . 4841 1 1077 . 1 1 87 87 LEU CG C 13 26.862 0.1 . 1 . . . . . . . . 4841 1 1078 . 1 1 87 87 LEU HG H 1 1.489 0.03 . 1 . . . . . . . . 4841 1 1079 . 1 1 87 87 LEU HD11 H 1 0.803 0.03 . 1 . . . . . . . . 4841 1 1080 . 1 1 87 87 LEU HD12 H 1 0.803 0.03 . 1 . . . . . . . . 4841 1 1081 . 1 1 87 87 LEU HD13 H 1 0.803 0.03 . 1 . . . . . . . . 4841 1 1082 . 1 1 87 87 LEU HD21 H 1 0.737 0.03 . 1 . . . . . . . . 4841 1 1083 . 1 1 87 87 LEU HD22 H 1 0.737 0.03 . 1 . . . . . . . . 4841 1 1084 . 1 1 87 87 LEU HD23 H 1 0.737 0.03 . 1 . . . . . . . . 4841 1 1085 . 1 1 87 87 LEU CD1 C 13 25.047 0.1 . 1 . . . . . . . . 4841 1 1086 . 1 1 87 87 LEU CD2 C 13 23.269 0.1 . 1 . . . . . . . . 4841 1 1087 . 1 1 87 87 LEU C C 13 177.298 0.1 . 1 . . . . . . . . 4841 1 1088 . 1 1 88 88 PHE N N 15 118.696 0.1 . 1 . . . . . . . . 4841 1 1089 . 1 1 88 88 PHE H H 1 7.895 0.03 . 1 . . . . . . . . 4841 1 1090 . 1 1 88 88 PHE CA C 13 57.636 0.1 . 1 . . . . . . . . 4841 1 1091 . 1 1 88 88 PHE HA H 1 4.644 0.03 . 1 . . . . . . . . 4841 1 1092 . 1 1 88 88 PHE CB C 13 39.432 0.1 . 1 . . . . . . . . 4841 1 1093 . 1 1 88 88 PHE HB2 H 1 2.940 0.03 . 2 . . . . . . . . 4841 1 1094 . 1 1 88 88 PHE HB3 H 1 3.150 0.03 . 2 . . . . . . . . 4841 1 1095 . 1 1 88 88 PHE HD1 H 1 7.200 0.03 . 1 . . . . . . . . 4841 1 1096 . 1 1 88 88 PHE HD2 H 1 7.200 0.03 . 1 . . . . . . . . 4841 1 1097 . 1 1 88 88 PHE CD1 C 13 132.438 0.1 . 1 . . . . . . . . 4841 1 1098 . 1 1 88 88 PHE C C 13 176.052 0.1 . 1 . . . . . . . . 4841 1 1099 . 1 1 89 89 THR N N 15 114.066 0.1 . 1 . . . . . . . . 4841 1 1100 . 1 1 89 89 THR H H 1 7.960 0.03 . 1 . . . . . . . . 4841 1 1101 . 1 1 89 89 THR CA C 13 61.846 0.1 . 1 . . . . . . . . 4841 1 1102 . 1 1 89 89 THR HA H 1 4.325 0.03 . 1 . . . . . . . . 4841 1 1103 . 1 1 89 89 THR CB C 13 69.906 0.1 . 1 . . . . . . . . 4841 1 1104 . 1 1 89 89 THR HB H 1 4.256 0.03 . 1 . . . . . . . . 4841 1 1105 . 1 1 89 89 THR HG21 H 1 1.169 0.03 . 1 . . . . . . . . 4841 1 1106 . 1 1 89 89 THR HG22 H 1 1.169 0.03 . 1 . . . . . . . . 4841 1 1107 . 1 1 89 89 THR HG23 H 1 1.169 0.03 . 1 . . . . . . . . 4841 1 1108 . 1 1 89 89 THR CG2 C 13 21.466 0.1 . 1 . . . . . . . . 4841 1 1109 . 1 1 89 89 THR C C 13 175.121 0.1 . 1 . . . . . . . . 4841 1 1110 . 1 1 90 90 GLY N N 15 110.382 0.1 . 1 . . . . . . . . 4841 1 1111 . 1 1 90 90 GLY H H 1 7.926 0.03 . 1 . . . . . . . . 4841 1 1112 . 1 1 90 90 GLY CA C 13 45.444 0.1 . 1 . . . . . . . . 4841 1 1113 . 1 1 90 90 GLY HA2 H 1 3.918 0.03 . 1 . . . . . . . . 4841 1 1114 . 1 1 90 90 GLY HA3 H 1 3.918 0.03 . 1 . . . . . . . . 4841 1 1115 . 1 1 90 90 GLY C C 13 174.033 0.1 . 1 . . . . . . . . 4841 1 1116 . 1 1 91 91 ASN N N 15 118.708 0.1 . 1 . . . . . . . . 4841 1 1117 . 1 1 91 91 ASN H H 1 8.386 0.03 . 1 . . . . . . . . 4841 1 1118 . 1 1 91 91 ASN CA C 13 53.327 0.1 . 1 . . . . . . . . 4841 1 1119 . 1 1 91 91 ASN HA H 1 4.770 0.03 . 1 . . . . . . . . 4841 1 1120 . 1 1 91 91 ASN CB C 13 39.107 0.1 . 1 . . . . . . . . 4841 1 1121 . 1 1 91 91 ASN HB2 H 1 2.780 0.03 . 1 . . . . . . . . 4841 1 1122 . 1 1 91 91 ASN HB3 H 1 2.780 0.03 . 1 . . . . . . . . 4841 1 1123 . 1 1 91 91 ASN ND2 N 15 113.102 0.1 . 1 . . . . . . . . 4841 1 1124 . 1 1 91 91 ASN HD21 H 1 6.943 0.03 . 2 . . . . . . . . 4841 1 1125 . 1 1 91 91 ASN HD22 H 1 7.625 0.03 . 2 . . . . . . . . 4841 1 1126 . 1 1 91 91 ASN C C 13 175.969 0.1 . 1 . . . . . . . . 4841 1 1127 . 1 1 92 92 GLY N N 15 109.669 0.1 . 1 . . . . . . . . 4841 1 1128 . 1 1 92 92 GLY H H 1 8.494 0.03 . 1 . . . . . . . . 4841 1 1129 . 1 1 92 92 GLY CA C 13 45.444 0.1 . 1 . . . . . . . . 4841 1 1130 . 1 1 92 92 GLY HA2 H 1 3.963 0.03 . 1 . . . . . . . . 4841 1 1131 . 1 1 92 92 GLY HA3 H 1 3.963 0.03 . 1 . . . . . . . . 4841 1 1132 . 1 1 92 92 GLY C C 13 174.378 0.1 . 1 . . . . . . . . 4841 1 1133 . 1 1 93 93 SER N N 15 115.747 0.1 . 1 . . . . . . . . 4841 1 1134 . 1 1 93 93 SER H H 1 8.191 0.03 . 1 . . . . . . . . 4841 1 1135 . 1 1 93 93 SER CA C 13 58.532 0.1 . 1 . . . . . . . . 4841 1 1136 . 1 1 93 93 SER HA H 1 4.419 0.03 . 1 . . . . . . . . 4841 1 1137 . 1 1 93 93 SER CB C 13 63.906 0.1 . 1 . . . . . . . . 4841 1 1138 . 1 1 93 93 SER HB2 H 1 3.874 0.03 . 1 . . . . . . . . 4841 1 1139 . 1 1 93 93 SER HB3 H 1 3.874 0.03 . 1 . . . . . . . . 4841 1 1140 . 1 1 93 93 SER C C 13 174.660 0.1 . 1 . . . . . . . . 4841 1 1141 . 1 1 94 94 ALA N N 15 125.832 0.1 . 1 . . . . . . . . 4841 1 1142 . 1 1 94 94 ALA H H 1 8.406 0.03 . 1 . . . . . . . . 4841 1 1143 . 1 1 94 94 ALA CA C 13 52.957 0.1 . 1 . . . . . . . . 4841 1 1144 . 1 1 94 94 ALA HA H 1 4.302 0.03 . 1 . . . . . . . . 4841 1 1145 . 1 1 94 94 ALA HB1 H 1 1.386 0.03 . 1 . . . . . . . . 4841 1 1146 . 1 1 94 94 ALA HB2 H 1 1.386 0.03 . 1 . . . . . . . . 4841 1 1147 . 1 1 94 94 ALA HB3 H 1 1.386 0.03 . 1 . . . . . . . . 4841 1 1148 . 1 1 94 94 ALA CB C 13 19.131 0.1 . 1 . . . . . . . . 4841 1 1149 . 1 1 94 94 ALA C C 13 177.988 0.1 . 1 . . . . . . . . 4841 1 1150 . 1 1 95 95 GLU N N 15 119.467 0.1 . 1 . . . . . . . . 4841 1 1151 . 1 1 95 95 GLU H H 1 8.326 0.03 . 1 . . . . . . . . 4841 1 1152 . 1 1 95 95 GLU CA C 13 56.710 0.1 . 1 . . . . . . . . 4841 1 1153 . 1 1 95 95 GLU HA H 1 4.224 0.03 . 1 . . . . . . . . 4841 1 1154 . 1 1 95 95 GLU CB C 13 29.870 0.1 . 1 . . . . . . . . 4841 1 1155 . 1 1 95 95 GLU HB2 H 1 1.946 0.03 . 2 . . . . . . . . 4841 1 1156 . 1 1 95 95 GLU HB3 H 1 2.040 0.03 . 2 . . . . . . . . 4841 1 1157 . 1 1 95 95 GLU C C 13 176.858 0.1 . 1 . . . . . . . . 4841 1 1158 . 1 1 96 96 MET N N 15 120.994 0.1 . 1 . . . . . . . . 4841 1 1159 . 1 1 96 96 MET H H 1 8.287 0.03 . 1 . . . . . . . . 4841 1 1160 . 1 1 96 96 MET CA C 13 55.750 0.1 . 1 . . . . . . . . 4841 1 1161 . 1 1 96 96 MET HA H 1 4.439 0.03 . 1 . . . . . . . . 4841 1 1162 . 1 1 96 96 MET CB C 13 32.765 0.1 . 1 . . . . . . . . 4841 1 1163 . 1 1 96 96 MET HB2 H 1 2.014 0.03 . 2 . . . . . . . . 4841 1 1164 . 1 1 96 96 MET HB3 H 1 2.081 0.03 . 2 . . . . . . . . 4841 1 1165 . 1 1 96 96 MET CG C 13 31.997 0.1 . 1 . . . . . . . . 4841 1 1166 . 1 1 96 96 MET HG2 H 1 2.519 0.03 . 2 . . . . . . . . 4841 1 1167 . 1 1 96 96 MET HG3 H 1 2.595 0.03 . 2 . . . . . . . . 4841 1 1168 . 1 1 96 96 MET HE1 H 1 2.080 0.03 . 1 . . . . . . . . 4841 1 1169 . 1 1 96 96 MET HE2 H 1 2.080 0.03 . 1 . . . . . . . . 4841 1 1170 . 1 1 96 96 MET HE3 H 1 2.080 0.03 . 1 . . . . . . . . 4841 1 1171 . 1 1 96 96 MET CE C 13 16.947 0.1 . 1 . . . . . . . . 4841 1 1172 . 1 1 96 96 MET C C 13 176.199 0.1 . 1 . . . . . . . . 4841 1 1173 . 1 1 97 97 ASN N N 15 119.689 0.1 . 1 . . . . . . . . 4841 1 1174 . 1 1 97 97 ASN H H 1 8.454 0.03 . 1 . . . . . . . . 4841 1 1175 . 1 1 97 97 ASN CA C 13 53.368 0.1 . 1 . . . . . . . . 4841 1 1176 . 1 1 97 97 ASN HA H 1 4.780 0.03 . 1 . . . . . . . . 4841 1 1177 . 1 1 97 97 ASN CB C 13 38.899 0.1 . 1 . . . . . . . . 4841 1 1178 . 1 1 97 97 ASN HB2 H 1 2.780 0.03 . 1 . . . . . . . . 4841 1 1179 . 1 1 97 97 ASN HB3 H 1 2.780 0.03 . 1 . . . . . . . . 4841 1 1180 . 1 1 97 97 ASN ND2 N 15 113.102 0.1 . 1 . . . . . . . . 4841 1 1181 . 1 1 97 97 ASN HD21 H 1 6.943 0.03 . 2 . . . . . . . . 4841 1 1182 . 1 1 97 97 ASN HD22 H 1 7.625 0.03 . 2 . . . . . . . . 4841 1 1183 . 1 1 97 97 ASN C C 13 175.435 0.1 . 1 . . . . . . . . 4841 1 1184 . 1 1 98 98 SER N N 15 116.340 0.1 . 1 . . . . . . . . 4841 1 1185 . 1 1 98 98 SER H H 1 8.337 0.03 . 1 . . . . . . . . 4841 1 1186 . 1 1 98 98 SER CA C 13 58.895 0.1 . 1 . . . . . . . . 4841 1 1187 . 1 1 98 98 SER HA H 1 4.366 0.03 . 1 . . . . . . . . 4841 1 1188 . 1 1 98 98 SER CB C 13 63.768 0.1 . 1 . . . . . . . . 4841 1 1189 . 1 1 98 98 SER HB2 H 1 3.917 0.03 . 1 . . . . . . . . 4841 1 1190 . 1 1 98 98 SER HB3 H 1 3.917 0.03 . 1 . . . . . . . . 4841 1 1191 . 1 1 98 98 SER C C 13 175.247 0.1 . 1 . . . . . . . . 4841 1 1192 . 1 1 99 99 GLY N N 15 110.656 0.1 . 1 . . . . . . . . 4841 1 1193 . 1 1 99 99 GLY H H 1 8.463 0.03 . 1 . . . . . . . . 4841 1 1194 . 1 1 99 99 GLY CA C 13 45.444 0.1 . 1 . . . . . . . . 4841 1 1195 . 1 1 99 99 GLY HA2 H 1 3.950 0.03 . 1 . . . . . . . . 4841 1 1196 . 1 1 99 99 GLY HA3 H 1 3.950 0.03 . 1 . . . . . . . . 4841 1 1197 . 1 1 99 99 GLY C C 13 174.158 0.1 . 1 . . . . . . . . 4841 1 1198 . 1 1 100 100 GLN N N 15 119.903 0.1 . 1 . . . . . . . . 4841 1 1199 . 1 1 100 100 GLN H H 1 8.160 0.03 . 1 . . . . . . . . 4841 1 1200 . 1 1 100 100 GLN CA C 13 55.898 0.1 . 1 . . . . . . . . 4841 1 1201 . 1 1 100 100 GLN HA H 1 4.306 0.03 . 1 . . . . . . . . 4841 1 1202 . 1 1 100 100 GLN CB C 13 29.485 0.1 . 1 . . . . . . . . 4841 1 1203 . 1 1 100 100 GLN HB2 H 1 1.951 0.03 . 2 . . . . . . . . 4841 1 1204 . 1 1 100 100 GLN HB3 H 1 2.078 0.03 . 2 . . . . . . . . 4841 1 1205 . 1 1 100 100 GLN CG C 13 33.785 0.1 . 1 . . . . . . . . 4841 1 1206 . 1 1 100 100 GLN HG2 H 1 2.330 0.03 . 1 . . . . . . . . 4841 1 1207 . 1 1 100 100 GLN HG3 H 1 2.330 0.03 . 1 . . . . . . . . 4841 1 1208 . 1 1 100 100 GLN NE2 N 15 112.590 0.1 . 1 . . . . . . . . 4841 1 1209 . 1 1 100 100 GLN HE21 H 1 6.846 0.03 . 2 . . . . . . . . 4841 1 1210 . 1 1 100 100 GLN HE22 H 1 7.548 0.03 . 2 . . . . . . . . 4841 1 1211 . 1 1 100 100 GLN C C 13 176.010 0.1 . 1 . . . . . . . . 4841 1 1212 . 1 1 101 101 LYS N N 15 122.891 0.1 . 1 . . . . . . . . 4841 1 1213 . 1 1 101 101 LYS H H 1 8.426 0.03 . 1 . . . . . . . . 4841 1 1214 . 1 1 101 101 LYS CA C 13 56.427 0.1 . 1 . . . . . . . . 4841 1 1215 . 1 1 101 101 LYS HA H 1 4.319 0.03 . 1 . . . . . . . . 4841 1 1216 . 1 1 101 101 LYS CB C 13 32.977 0.1 . 1 . . . . . . . . 4841 1 1217 . 1 1 101 101 LYS HB2 H 1 1.746 0.03 . 1 . . . . . . . . 4841 1 1218 . 1 1 101 101 LYS HB3 H 1 1.746 0.03 . 1 . . . . . . . . 4841 1 1219 . 1 1 101 101 LYS CG C 13 24.838 0.1 . 1 . . . . . . . . 4841 1 1220 . 1 1 101 101 LYS HG2 H 1 1.438 0.03 . 1 . . . . . . . . 4841 1 1221 . 1 1 101 101 LYS HG3 H 1 1.438 0.03 . 1 . . . . . . . . 4841 1 1222 . 1 1 101 101 LYS CD C 13 29.217 0.1 . 1 . . . . . . . . 4841 1 1223 . 1 1 101 101 LYS HD2 H 1 1.668 0.03 . 1 . . . . . . . . 4841 1 1224 . 1 1 101 101 LYS HD3 H 1 1.668 0.03 . 1 . . . . . . . . 4841 1 1225 . 1 1 101 101 LYS CE C 13 42.163 0.1 . 1 . . . . . . . . 4841 1 1226 . 1 1 101 101 LYS HE2 H 1 2.981 0.03 . 1 . . . . . . . . 4841 1 1227 . 1 1 101 101 LYS HE3 H 1 2.981 0.03 . 1 . . . . . . . . 4841 1 1228 . 1 1 101 101 LYS C C 13 176.283 0.1 . 1 . . . . . . . . 4841 1 1229 . 1 1 102 102 ASN N N 15 120.559 0.1 . 1 . . . . . . . . 4841 1 1230 . 1 1 102 102 ASN H H 1 8.545 0.03 . 1 . . . . . . . . 4841 1 1231 . 1 1 102 102 ASN CA C 13 53.452 0.1 . 1 . . . . . . . . 4841 1 1232 . 1 1 102 102 ASN HA H 1 4.706 0.03 . 1 . . . . . . . . 4841 1 1233 . 1 1 102 102 ASN CB C 13 38.968 0.1 . 1 . . . . . . . . 4841 1 1234 . 1 1 102 102 ASN HB2 H 1 2.796 0.03 . 1 . . . . . . . . 4841 1 1235 . 1 1 102 102 ASN HB3 H 1 2.796 0.03 . 1 . . . . . . . . 4841 1 1236 . 1 1 102 102 ASN ND2 N 15 113.102 0.1 . 1 . . . . . . . . 4841 1 1237 . 1 1 102 102 ASN HD21 H 1 6.943 0.03 . 2 . . . . . . . . 4841 1 1238 . 1 1 102 102 ASN HD22 H 1 7.625 0.03 . 2 . . . . . . . . 4841 1 1239 . 1 1 102 102 ASN C C 13 175.121 0.1 . 1 . . . . . . . . 4841 1 1240 . 1 1 103 103 GLU N N 15 121.429 0.1 . 1 . . . . . . . . 4841 1 1241 . 1 1 103 103 GLU H H 1 8.462 0.03 . 1 . . . . . . . . 4841 1 1242 . 1 1 103 103 GLU CA C 13 56.383 0.1 . 1 . . . . . . . . 4841 1 1243 . 1 1 103 103 GLU HA H 1 4.259 0.03 . 1 . . . . . . . . 4841 1 1244 . 1 1 103 103 GLU CB C 13 30.403 0.1 . 1 . . . . . . . . 4841 1 1245 . 1 1 103 103 GLU HB2 H 1 1.932 0.03 . 2 . . . . . . . . 4841 1 1246 . 1 1 103 103 GLU HB3 H 1 2.075 0.03 . 2 . . . . . . . . 4841 1 1247 . 1 1 103 103 GLU C C 13 176.209 0.1 . 1 . . . . . . . . 4841 1 1248 . 1 1 104 104 GLU N N 15 122.692 0.1 . 1 . . . . . . . . 4841 1 1249 . 1 1 104 104 GLU H H 1 8.399 0.03 . 1 . . . . . . . . 4841 1 1250 . 1 1 104 104 GLU CA C 13 56.571 0.1 . 1 . . . . . . . . 4841 1 1251 . 1 1 104 104 GLU HA H 1 4.250 0.03 . 1 . . . . . . . . 4841 1 1252 . 1 1 104 104 GLU CB C 13 30.195 0.1 . 1 . . . . . . . . 4841 1 1253 . 1 1 104 104 GLU HB2 H 1 2.011 0.03 . 1 . . . . . . . . 4841 1 1254 . 1 1 104 104 GLU HB3 H 1 2.011 0.03 . 1 . . . . . . . . 4841 1 1255 . 1 1 104 104 GLU C C 13 175.487 0.1 . 1 . . . . . . . . 4841 1 1256 . 1 1 105 105 LYS N N 15 127.687 0.1 . 1 . . . . . . . . 4841 1 1257 . 1 1 105 105 LYS H H 1 7.949 0.03 . 1 . . . . . . . . 4841 1 1258 . 1 1 105 105 LYS CA C 13 57.483 0.1 . 1 . . . . . . . . 4841 1 1259 . 1 1 105 105 LYS HA H 1 4.153 0.03 . 1 . . . . . . . . 4841 1 1260 . 1 1 105 105 LYS CB C 13 33.769 0.1 . 1 . . . . . . . . 4841 1 1261 . 1 1 105 105 LYS HB2 H 1 1.707 0.03 . 2 . . . . . . . . 4841 1 1262 . 1 1 105 105 LYS HB3 H 1 1.825 0.03 . 2 . . . . . . . . 4841 1 1263 . 1 1 105 105 LYS CG C 13 24.732 0.1 . 1 . . . . . . . . 4841 1 1264 . 1 1 105 105 LYS HG2 H 1 1.421 0.03 . 1 . . . . . . . . 4841 1 1265 . 1 1 105 105 LYS HG3 H 1 1.421 0.03 . 1 . . . . . . . . 4841 1 1266 . 1 1 105 105 LYS CD C 13 29.115 0.1 . 1 . . . . . . . . 4841 1 1267 . 1 1 105 105 LYS HD2 H 1 1.668 0.03 . 1 . . . . . . . . 4841 1 1268 . 1 1 105 105 LYS HD3 H 1 1.668 0.03 . 1 . . . . . . . . 4841 1 1269 . 1 1 105 105 LYS CE C 13 42.112 0.1 . 1 . . . . . . . . 4841 1 1270 . 1 1 105 105 LYS HE2 H 1 2.982 0.03 . 1 . . . . . . . . 4841 1 1271 . 1 1 105 105 LYS HE3 H 1 2.982 0.03 . 1 . . . . . . . . 4841 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 4841 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _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 $Typical_sample . 4841 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 ASN H H 1 7.530 0.03 . 1 . . . . . . . . 4841 2 2 . 2 2 1 1 ASN HA H 1 5.290 0.03 . 1 . . . . . . . . 4841 2 3 . 2 2 1 1 ASN HB2 H 1 3.164 0.03 . 2 . . . . . . . . 4841 2 4 . 2 2 1 1 ASN HB3 H 1 3.295 0.03 . 2 . . . . . . . . 4841 2 5 . 2 2 1 1 ASN HD21 H 1 7.685 0.03 . 2 . . . . . . . . 4841 2 6 . 2 2 1 1 ASN HD22 H 1 6.963 0.03 . 2 . . . . . . . . 4841 2 7 . 2 2 2 2 ILE H H 1 8.523 0.03 . 1 . . . . . . . . 4841 2 8 . 2 2 2 2 ILE HA H 1 3.769 0.03 . 1 . . . . . . . . 4841 2 9 . 2 2 2 2 ILE HB H 1 2.096 0.03 . 1 . . . . . . . . 4841 2 10 . 2 2 2 2 ILE HG21 H 1 1.000 0.03 . 1 . . . . . . . . 4841 2 11 . 2 2 2 2 ILE HG22 H 1 1.000 0.03 . 1 . . . . . . . . 4841 2 12 . 2 2 2 2 ILE HG23 H 1 1.000 0.03 . 1 . . . . . . . . 4841 2 13 . 2 2 2 2 ILE HG12 H 1 1.353 0.03 . 2 . . . . . . . . 4841 2 14 . 2 2 2 2 ILE HG13 H 1 1.638 0.03 . 2 . . . . . . . . 4841 2 15 . 2 2 2 2 ILE HD11 H 1 0.589 0.03 . 1 . . . . . . . . 4841 2 16 . 2 2 2 2 ILE HD12 H 1 0.589 0.03 . 1 . . . . . . . . 4841 2 17 . 2 2 2 2 ILE HD13 H 1 0.589 0.03 . 1 . . . . . . . . 4841 2 18 . 2 2 3 3 GLN H H 1 8.415 0.03 . 1 . . . . . . . . 4841 2 19 . 2 2 3 3 GLN HA H 1 3.963 0.03 . 1 . . . . . . . . 4841 2 20 . 2 2 3 3 GLN HB2 H 1 2.091 0.03 . 1 . . . . . . . . 4841 2 21 . 2 2 3 3 GLN HB3 H 1 2.091 0.03 . 1 . . . . . . . . 4841 2 22 . 2 2 3 3 GLN HG2 H 1 2.224 0.03 . 1 . . . . . . . . 4841 2 23 . 2 2 3 3 GLN HG3 H 1 2.224 0.03 . 1 . . . . . . . . 4841 2 24 . 2 2 3 3 GLN HE21 H 1 7.863 0.03 . 2 . . . . . . . . 4841 2 25 . 2 2 3 3 GLN HE22 H 1 6.832 0.03 . 2 . . . . . . . . 4841 2 26 . 2 2 4 4 MET H H 1 8.213 0.03 . 1 . . . . . . . . 4841 2 27 . 2 2 4 4 MET HA H 1 4.324 0.03 . 1 . . . . . . . . 4841 2 28 . 2 2 4 4 MET HB2 H 1 2.176 0.03 . 4 . . . . . . . . 4841 2 29 . 2 2 4 4 MET HB3 H 1 2.441 0.03 . 4 . . . . . . . . 4841 2 30 . 2 2 4 4 MET HG2 H 1 2.638 0.03 . 4 . . . . . . . . 4841 2 31 . 2 2 4 4 MET HG3 H 1 2.918 0.03 . 4 . . . . . . . . 4841 2 32 . 2 2 5 5 LEU H H 1 7.652 0.03 . 1 . . . . . . . . 4841 2 33 . 2 2 5 5 LEU HA H 1 3.945 0.03 . 1 . . . . . . . . 4841 2 34 . 2 2 5 5 LEU HD11 H 1 0.204 0.03 . 2 . . . . . . . . 4841 2 35 . 2 2 5 5 LEU HD12 H 1 0.204 0.03 . 2 . . . . . . . . 4841 2 36 . 2 2 5 5 LEU HD13 H 1 0.204 0.03 . 2 . . . . . . . . 4841 2 37 . 2 2 5 5 LEU HD21 H 1 0.870 0.03 . 2 . . . . . . . . 4841 2 38 . 2 2 5 5 LEU HD22 H 1 0.870 0.03 . 2 . . . . . . . . 4841 2 39 . 2 2 5 5 LEU HD23 H 1 0.870 0.03 . 2 . . . . . . . . 4841 2 40 . 2 2 5 5 LEU HB2 H 1 2.206 0.03 . 4 . . . . . . . . 4841 2 41 . 2 2 5 5 LEU HB3 H 1 1.151 0.03 . 4 . . . . . . . . 4841 2 42 . 2 2 5 5 LEU HG H 1 1.570 0.03 . 4 . . . . . . . . 4841 2 43 . 2 2 6 6 LEU H H 1 7.775 0.03 . 1 . . . . . . . . 4841 2 44 . 2 2 6 6 LEU HA H 1 3.970 0.03 . 1 . . . . . . . . 4841 2 45 . 2 2 6 6 LEU HB2 H 1 1.462 0.03 . 4 . . . . . . . . 4841 2 46 . 2 2 6 6 LEU HB3 H 1 1.561 0.03 . 4 . . . . . . . . 4841 2 47 . 2 2 6 6 LEU HG H 1 1.998 0.03 . 4 . . . . . . . . 4841 2 48 . 2 2 6 6 LEU HD11 H 1 0.497 0.03 . 2 . . . . . . . . 4841 2 49 . 2 2 6 6 LEU HD12 H 1 0.497 0.03 . 2 . . . . . . . . 4841 2 50 . 2 2 6 6 LEU HD13 H 1 0.497 0.03 . 2 . . . . . . . . 4841 2 51 . 2 2 6 6 LEU HD21 H 1 0.609 0.03 . 2 . . . . . . . . 4841 2 52 . 2 2 6 6 LEU HD22 H 1 0.609 0.03 . 2 . . . . . . . . 4841 2 53 . 2 2 6 6 LEU HD23 H 1 0.609 0.03 . 2 . . . . . . . . 4841 2 54 . 2 2 7 7 GLU H H 1 8.462 0.03 . 1 . . . . . . . . 4841 2 55 . 2 2 7 7 GLU HA H 1 4.240 0.03 . 1 . . . . . . . . 4841 2 56 . 2 2 7 7 GLU HB2 H 1 2.392 0.03 . 1 . . . . . . . . 4841 2 57 . 2 2 7 7 GLU HB3 H 1 2.392 0.03 . 1 . . . . . . . . 4841 2 58 . 2 2 7 7 GLU HG2 H 1 2.637 0.03 . 1 . . . . . . . . 4841 2 59 . 2 2 7 7 GLU HG3 H 1 2.637 0.03 . 1 . . . . . . . . 4841 2 60 . 2 2 8 8 ALA H H 1 8.839 0.03 . 1 . . . . . . . . 4841 2 61 . 2 2 8 8 ALA HA H 1 4.110 0.03 . 1 . . . . . . . . 4841 2 62 . 2 2 8 8 ALA HB1 H 1 1.311 0.03 . 1 . . . . . . . . 4841 2 63 . 2 2 8 8 ALA HB2 H 1 1.311 0.03 . 1 . . . . . . . . 4841 2 64 . 2 2 8 8 ALA HB3 H 1 1.311 0.03 . 1 . . . . . . . . 4841 2 65 . 2 2 9 9 ALA H H 1 8.458 0.03 . 1 . . . . . . . . 4841 2 66 . 2 2 9 9 ALA HA H 1 4.149 0.03 . 1 . . . . . . . . 4841 2 67 . 2 2 9 9 ALA HB1 H 1 1.662 0.03 . 1 . . . . . . . . 4841 2 68 . 2 2 9 9 ALA HB2 H 1 1.662 0.03 . 1 . . . . . . . . 4841 2 69 . 2 2 9 9 ALA HB3 H 1 1.662 0.03 . 1 . . . . . . . . 4841 2 70 . 2 2 10 10 ASP H H 1 8.071 0.03 . 1 . . . . . . . . 4841 2 71 . 2 2 10 10 ASP HA H 1 4.504 0.03 . 1 . . . . . . . . 4841 2 72 . 2 2 10 10 ASP HB2 H 1 2.785 0.03 . 2 . . . . . . . . 4841 2 73 . 2 2 10 10 ASP HB3 H 1 2.903 0.03 . 2 . . . . . . . . 4841 2 74 . 2 2 11 11 TYR H H 1 8.281 0.03 . 1 . . . . . . . . 4841 2 75 . 2 2 11 11 TYR HA H 1 4.256 0.03 . 1 . . . . . . . . 4841 2 76 . 2 2 11 11 TYR HB2 H 1 3.443 0.03 . 2 . . . . . . . . 4841 2 77 . 2 2 11 11 TYR HB3 H 1 3.492 0.03 . 2 . . . . . . . . 4841 2 78 . 2 2 11 11 TYR HD1 H 1 7.154 0.03 . 1 . . . . . . . . 4841 2 79 . 2 2 11 11 TYR HD2 H 1 7.154 0.03 . 1 . . . . . . . . 4841 2 80 . 2 2 11 11 TYR HE1 H 1 6.885 0.03 . 1 . . . . . . . . 4841 2 81 . 2 2 11 11 TYR HE2 H 1 6.885 0.03 . 1 . . . . . . . . 4841 2 82 . 2 2 12 12 LEU H H 1 8.228 0.03 . 1 . . . . . . . . 4841 2 83 . 2 2 12 12 LEU HA H 1 4.031 0.03 . 1 . . . . . . . . 4841 2 84 . 2 2 12 12 LEU HB2 H 1 1.592 0.03 . 4 . . . . . . . . 4841 2 85 . 2 2 12 12 LEU HB3 H 1 1.954 0.03 . 4 . . . . . . . . 4841 2 86 . 2 2 12 12 LEU HG H 1 2.012 0.03 . 4 . . . . . . . . 4841 2 87 . 2 2 12 12 LEU HD11 H 1 0.955 0.03 . 1 . . . . . . . . 4841 2 88 . 2 2 12 12 LEU HD12 H 1 0.955 0.03 . 1 . . . . . . . . 4841 2 89 . 2 2 12 12 LEU HD13 H 1 0.955 0.03 . 1 . . . . . . . . 4841 2 90 . 2 2 12 12 LEU HD21 H 1 0.955 0.03 . 1 . . . . . . . . 4841 2 91 . 2 2 12 12 LEU HD22 H 1 0.955 0.03 . 1 . . . . . . . . 4841 2 92 . 2 2 12 12 LEU HD23 H 1 0.955 0.03 . 1 . . . . . . . . 4841 2 93 . 2 2 13 13 GLU H H 1 7.720 0.03 . 1 . . . . . . . . 4841 2 94 . 2 2 13 13 GLU HA H 1 4.177 0.03 . 1 . . . . . . . . 4841 2 95 . 2 2 13 13 GLU HB2 H 1 2.107 0.03 . 4 . . . . . . . . 4841 2 96 . 2 2 13 13 GLU HB3 H 1 2.251 0.03 . 4 . . . . . . . . 4841 2 97 . 2 2 13 13 GLU HG2 H 1 2.470 0.03 . 4 . . . . . . . . 4841 2 98 . 2 2 13 13 GLU HG3 H 1 2.546 0.03 . 4 . . . . . . . . 4841 2 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 31 4841 2 1 30 4841 2 1 29 4841 2 1 28 4841 2 2 42 4841 2 2 41 4841 2 2 40 4841 2 3 47 4841 2 3 46 4841 2 3 45 4841 2 4 86 4841 2 4 85 4841 2 4 84 4841 2 5 98 4841 2 5 97 4841 2 5 96 4841 2 5 95 4841 2 stop_ save_