data_5461 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5461 _Entry.Title ; Chemical shift assignments Itk SH2 domain, conformation corresponding to cis and trans proline 287 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-07-15 _Entry.Accession_date 2002-07-15 _Entry.Last_release_date 2003-02-20 _Entry.Original_release_date 2003-02-20 _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 Robert Mallis . J. . 5461 2 Kristine Brazin . N. . 5461 3 D. Fulton . Bruce . 5461 4 Amy Andreotti . H. . 5461 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5461 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 1483 5461 '13C chemical shifts' 724 5461 '15N chemical shifts' 234 5461 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 . . 2003-02-20 2002-07-08 original author . 5461 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5461 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22337317 _Citation.DOI . _Citation.PubMed_ID 12402030 _Citation.Full_citation . _Citation.Title ; Structural Characterization of a Proline-driven Conformational Switch within the Itk SH2 Domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 12 _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 900 _Citation.Page_last 905 _Citation.Year 2002 _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 Robert Mallis . J. . 5461 1 2 Kristine Brazin . N. . 5461 1 3 D. Fulton . Bruce . 5461 1 4 Amy Andreotti . H. . 5461 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ITK 5461 1 SH2 5461 1 'Proline cis/trans isomerization' 5461 1 'non-receptor tyrosine kinase' 5461 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5461 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10986122 _Citation.Full_citation ; Brazin KN, Fulton DB, Andreotti AH J Mol Biol. 2000 Sep 22;302(3):607-23. ; _Citation.Title 'A specific intermolecular association between the regulatory domains of a Tec family kinase.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 302 _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 607 _Citation.Page_last 623 _Citation.Year 2000 _Citation.Details ; Interleukin-2 tyrosine kinase (Itk), is a T-cell specific tyrosine kinase of the Tec family. We have examined a novel intermolecular interaction between the SH3 and SH2 domains of Itk. In addition to the interaction between the isolated domains, we have found that the dual SH3/SH2 domain-containing fragment of Itk self-associates in a specific manner in solution. Tec family members contain the SH3, SH2 and catalytic domains common to many kinase families but are distinguished by a unique amino-terminal sequence, which contains a proline-rich stretch. Previous work has identified an intramolecular regulatory association between the proline-rich region and the adjacent SH3 domain of Itk. The intermolecular interaction between the SH3 and SH2 domains of Itk that we describe provides a possible mechanism for displacement of this intramolecular regulatory sequence, a step that may be required for full Tec kinase activation. Additionally, localization of the interacting surfaces on both the SH3 and SH2 domains by chemical shift mapping has provided information about the molecular details of this recognition event. The interaction involves the conserved aromatic binding pocket of the SH3 domain and a newly defined binding surface on the SH2 domain. The interacting residues on the SH2 domain do not conform to the consensus motif for an SH3 proline-rich ligand. Interestingly, we note a striking correlation between the SH2 residues that mediate this interaction and those residues that, when mutated in the Tec family member Btk, cause the hereditary immune disorder, X-linked agamaglobulinemia. ; 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 'K N' Brazin K. N. . 5461 2 2 'D B' Fulton D. B. . 5461 2 3 'A H' Andreotti A. H. . 5461 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 5461 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11830645 _Citation.Full_citation ; Brazin KN, Mallis RJ, Fulton DB, Andreotti AH. Regulation of the tyrosine kinase Itk by the peptidyl-prolyl isomerase cyclophilin A. Proc Natl Acad Sci U S A. 2002 Feb 19;99(4):1899-904. ; _Citation.Title 'Regulation of the tyrosine kinase Itk by the peptidyl-prolyl isomerase cyclophilin A.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 99 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0027-8424 _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 1899 _Citation.Page_last 1904 _Citation.Year 2002 _Citation.Details ; Interleukin-2 tyrosine kinase (Itk) is a nonreceptor protein tyrosine kinase of the Tec family that participates in the intracellular signaling events leading to T cell activation. Tec family members contain the conserved SH3, SH2, and catalytic domains common to many kinase families, but they are distinguished by unique sequences outside of this region. The mechanism by which Itk and related Tec kinases are regulated is not well understood. Our studies indicate that Itk catalytic activity is inhibited by the peptidyl prolyl isomerase activity of cyclophilin A (CypA). NMR structural studies combined with mutational analysis show that a proline-dependent conformational switch within the Itk SH2 domain regulates substrate recognition and mediates regulatory interactions with the active site of CypA. CypA and Itk form a stable complex in Jurkat T cells that is disrupted by treatment with cyclosporin A. Moreover, the phosphorylation levels of Itk and a downstream substrate of Itk, PLCgamma1, are increased in Jurkat T cells that have been treated with cyclosporin A. These findings support a novel mode of tyrosine kinase regulation for a Tec family member and provide a molecular basis for understanding a cellular function of the ubiquitous peptidyl prolyl isomerase, CypA. ; 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 'Kristine N' Brazin K. N. . 5461 3 2 'Robert J' Mallis R. J. . 5461 3 3 'D Bruce' Fulton D. B. . 5461 3 4 'Amy H' Andreotti A. H. . 5461 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Itk_SH2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Itk_SH2 _Assembly.Entry_ID 5461 _Assembly.ID 1 _Assembly.Name 'Interleukin-2 tyrosine kinase src homology 2 domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5461 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 'Itk SH2' 1 $Itk_SH2 . . . native . . . . . 5461 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1LUI . . . . . . 5461 1 . PDB 1LUK . . . . . . 5461 1 . PDB 1LUM . . . . . . 5461 1 . PDB 1LUN . . . . . . 5461 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Interleukin-2 tyrosine kinase src homology 2 domain' system 5461 1 'Itk SH2' abbreviation 5461 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'tyrosine kinase' 5461 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Itk_SH2 _Entity.Sf_category entity _Entity.Sf_framecode Itk_SH2 _Entity.Entry_ID 5461 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Interleukin-2 tyrosine kinase src homology 2 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 ; GSPNNLETYEWYNKSISRDK AEKLLLDTGKEGAFMVRDSR TPGTYTVSVFTKAIISENPC IKHYHIKETNDSPKRYYVAE KYVFDSIPLLIQYHQYNGGG LVTRLRYPVCGSPGIHRD ; _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 118 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12700 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15912 . Itk_SH2_domain . . . . . 91.53 110 100.00 100.00 1.66e-73 . . . . 5461 1 2 no BMRB 16809 . Itk_SH2_domain . . . . . 91.53 108 100.00 100.00 1.43e-73 . . . . 5461 1 3 no PDB 1LUI . "Nmr Structures Of Itk Sh2 Domain, Pro287cis Isoform, Ensemble Of 20 Low Energy Structures" . . . . . 91.53 110 100.00 100.00 1.52e-73 . . . . 5461 1 4 no PDB 1LUK . "Nmr Structure Of The Itk Sh2 Domain, Pro287cis, Energy Minimized Average Structure" . . . . . 91.53 110 100.00 100.00 1.52e-73 . . . . 5461 1 5 no PDB 1LUM . "Nmr Structure Of The Itk Sh2 Domain, Pro287trans, 20 Low Energy Structures" . . . . . 91.53 110 100.00 100.00 1.52e-73 . . . . 5461 1 6 no PDB 1LUN . "Nmr Structure Of The Itk Sh2 Domain, Pro287trans, Energy Minimized Average Structure" . . . . . 91.53 110 100.00 100.00 1.52e-73 . . . . 5461 1 7 no PDB 2ETZ . "The Nmr Minimized Average Structure Of The Itk Sh2 Domain Bound To A Phosphopeptide" . . . . . 91.53 109 100.00 100.00 1.48e-73 . . . . 5461 1 8 no PDB 2EU0 . "The Nmr Ensemble Structure Of The Itk Sh2 Domain Bound To A Phosphopeptide" . . . . . 91.53 109 100.00 100.00 1.48e-73 . . . . 5461 1 9 no PDB 2K79 . "Solution Structure Of The Binary Complex Between The Sh3 And Sh2 Domain Of Interleukin-2 Tyrosine Kinase" . . . . . 91.53 110 100.00 100.00 1.66e-73 . . . . 5461 1 10 no PDB 2K7A . "Ensemble Structures Of The Binary Complex Between The Sh3 And Sh2 Domain Of Interleukin-2 Tyrosine Kinase" . . . . . 91.53 110 100.00 100.00 1.66e-73 . . . . 5461 1 11 no PDB 3S9K . "Crystal Structure Of The Itk Sh2 Domain" . . . . . 100.00 118 100.00 100.00 1.13e-81 . . . . 5461 1 12 no DBJ BAA03129 . "tyrosine kinase [Mus musculus]" . . . . . 93.22 619 99.09 99.09 4.87e-69 . . . . 5461 1 13 no DBJ BAC29830 . "unnamed protein product [Mus musculus]" . . . . . 55.93 347 100.00 100.00 5.31e-38 . . . . 5461 1 14 no DBJ BAE32118 . "unnamed protein product [Mus musculus]" . . . . . 93.22 622 99.09 99.09 4.92e-69 . . . . 5461 1 15 no GB AAA39337 . "T-cell-specific tyrosine kinase [Mus musculus]" . . . . . 93.22 625 99.09 99.09 5.30e-69 . . . . 5461 1 16 no GB AAA40518 . "tyrosine kinase [Mus musculus]" . . . . . 93.22 619 99.09 99.09 4.87e-69 . . . . 5461 1 17 no GB AAI28375 . "IL2-inducible T-cell kinase [Mus musculus]" . . . . . 93.22 619 99.09 99.09 4.87e-69 . . . . 5461 1 18 no GB AAI28376 . "IL2-inducible T-cell kinase [Mus musculus]" . . . . . 93.22 618 99.09 99.09 4.88e-69 . . . . 5461 1 19 no GB EDL33821 . "IL2-inducible T-cell kinase, isoform CRA_a [Mus musculus]" . . . . . 93.22 625 99.09 99.09 5.30e-69 . . . . 5461 1 20 no REF NP_001102295 . "tyrosine-protein kinase ITK/TSK [Rattus norvegicus]" . . . . . 94.07 626 97.30 98.20 1.55e-66 . . . . 5461 1 21 no REF NP_001268894 . "tyrosine-protein kinase ITK/TSK isoform 1 [Mus musculus]" . . . . . 93.22 625 99.09 99.09 5.30e-69 . . . . 5461 1 22 no REF NP_001268895 . "tyrosine-protein kinase ITK/TSK isoform 3 [Mus musculus]" . . . . . 93.22 622 99.09 99.09 4.92e-69 . . . . 5461 1 23 no REF NP_001268897 . "tyrosine-protein kinase ITK/TSK isoform 5 [Mus musculus]" . . . . . 93.22 618 99.09 99.09 4.88e-69 . . . . 5461 1 24 no REF NP_034713 . "tyrosine-protein kinase ITK/TSK isoform 2 [Mus musculus]" . . . . . 93.22 619 99.09 99.09 4.87e-69 . . . . 5461 1 25 no SP Q03526 . "RecName: Full=Tyrosine-protein kinase ITK/TSK; AltName: Full=IL-2-inducible T-cell kinase; AltName: Full=Kinase EMT; AltName: F" . . . . . 93.22 625 99.09 99.09 5.30e-69 . . . . 5461 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Interleukin-2 tyrosine kinase src homology 2 domain' common 5461 1 'Itk SH2' abbreviation 5461 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 5461 1 2 . SER . 5461 1 3 . PRO . 5461 1 4 . ASN . 5461 1 5 . ASN . 5461 1 6 . LEU . 5461 1 7 . GLU . 5461 1 8 . THR . 5461 1 9 . TYR . 5461 1 10 . GLU . 5461 1 11 . TRP . 5461 1 12 . TYR . 5461 1 13 . ASN . 5461 1 14 . LYS . 5461 1 15 . SER . 5461 1 16 . ILE . 5461 1 17 . SER . 5461 1 18 . ARG . 5461 1 19 . ASP . 5461 1 20 . LYS . 5461 1 21 . ALA . 5461 1 22 . GLU . 5461 1 23 . LYS . 5461 1 24 . LEU . 5461 1 25 . LEU . 5461 1 26 . LEU . 5461 1 27 . ASP . 5461 1 28 . THR . 5461 1 29 . GLY . 5461 1 30 . LYS . 5461 1 31 . GLU . 5461 1 32 . GLY . 5461 1 33 . ALA . 5461 1 34 . PHE . 5461 1 35 . MET . 5461 1 36 . VAL . 5461 1 37 . ARG . 5461 1 38 . ASP . 5461 1 39 . SER . 5461 1 40 . ARG . 5461 1 41 . THR . 5461 1 42 . PRO . 5461 1 43 . GLY . 5461 1 44 . THR . 5461 1 45 . TYR . 5461 1 46 . THR . 5461 1 47 . VAL . 5461 1 48 . SER . 5461 1 49 . VAL . 5461 1 50 . PHE . 5461 1 51 . THR . 5461 1 52 . LYS . 5461 1 53 . ALA . 5461 1 54 . ILE . 5461 1 55 . ILE . 5461 1 56 . SER . 5461 1 57 . GLU . 5461 1 58 . ASN . 5461 1 59 . PRO . 5461 1 60 . CYS . 5461 1 61 . ILE . 5461 1 62 . LYS . 5461 1 63 . HIS . 5461 1 64 . TYR . 5461 1 65 . HIS . 5461 1 66 . ILE . 5461 1 67 . LYS . 5461 1 68 . GLU . 5461 1 69 . THR . 5461 1 70 . ASN . 5461 1 71 . ASP . 5461 1 72 . SER . 5461 1 73 . PRO . 5461 1 74 . LYS . 5461 1 75 . ARG . 5461 1 76 . TYR . 5461 1 77 . TYR . 5461 1 78 . VAL . 5461 1 79 . ALA . 5461 1 80 . GLU . 5461 1 81 . LYS . 5461 1 82 . TYR . 5461 1 83 . VAL . 5461 1 84 . PHE . 5461 1 85 . ASP . 5461 1 86 . SER . 5461 1 87 . ILE . 5461 1 88 . PRO . 5461 1 89 . LEU . 5461 1 90 . LEU . 5461 1 91 . ILE . 5461 1 92 . GLN . 5461 1 93 . TYR . 5461 1 94 . HIS . 5461 1 95 . GLN . 5461 1 96 . TYR . 5461 1 97 . ASN . 5461 1 98 . GLY . 5461 1 99 . GLY . 5461 1 100 . GLY . 5461 1 101 . LEU . 5461 1 102 . VAL . 5461 1 103 . THR . 5461 1 104 . ARG . 5461 1 105 . LEU . 5461 1 106 . ARG . 5461 1 107 . TYR . 5461 1 108 . PRO . 5461 1 109 . VAL . 5461 1 110 . CYS . 5461 1 111 . GLY . 5461 1 112 . SER . 5461 1 113 . PRO . 5461 1 114 . GLY . 5461 1 115 . ILE . 5461 1 116 . HIS . 5461 1 117 . ARG . 5461 1 118 . ASP . 5461 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 5461 1 . SER 2 2 5461 1 . PRO 3 3 5461 1 . ASN 4 4 5461 1 . ASN 5 5 5461 1 . LEU 6 6 5461 1 . GLU 7 7 5461 1 . THR 8 8 5461 1 . TYR 9 9 5461 1 . GLU 10 10 5461 1 . TRP 11 11 5461 1 . TYR 12 12 5461 1 . ASN 13 13 5461 1 . LYS 14 14 5461 1 . SER 15 15 5461 1 . ILE 16 16 5461 1 . SER 17 17 5461 1 . ARG 18 18 5461 1 . ASP 19 19 5461 1 . LYS 20 20 5461 1 . ALA 21 21 5461 1 . GLU 22 22 5461 1 . LYS 23 23 5461 1 . LEU 24 24 5461 1 . LEU 25 25 5461 1 . LEU 26 26 5461 1 . ASP 27 27 5461 1 . THR 28 28 5461 1 . GLY 29 29 5461 1 . LYS 30 30 5461 1 . GLU 31 31 5461 1 . GLY 32 32 5461 1 . ALA 33 33 5461 1 . PHE 34 34 5461 1 . MET 35 35 5461 1 . VAL 36 36 5461 1 . ARG 37 37 5461 1 . ASP 38 38 5461 1 . SER 39 39 5461 1 . ARG 40 40 5461 1 . THR 41 41 5461 1 . PRO 42 42 5461 1 . GLY 43 43 5461 1 . THR 44 44 5461 1 . TYR 45 45 5461 1 . THR 46 46 5461 1 . VAL 47 47 5461 1 . SER 48 48 5461 1 . VAL 49 49 5461 1 . PHE 50 50 5461 1 . THR 51 51 5461 1 . LYS 52 52 5461 1 . ALA 53 53 5461 1 . ILE 54 54 5461 1 . ILE 55 55 5461 1 . SER 56 56 5461 1 . GLU 57 57 5461 1 . ASN 58 58 5461 1 . PRO 59 59 5461 1 . CYS 60 60 5461 1 . ILE 61 61 5461 1 . LYS 62 62 5461 1 . HIS 63 63 5461 1 . TYR 64 64 5461 1 . HIS 65 65 5461 1 . ILE 66 66 5461 1 . LYS 67 67 5461 1 . GLU 68 68 5461 1 . THR 69 69 5461 1 . ASN 70 70 5461 1 . ASP 71 71 5461 1 . SER 72 72 5461 1 . PRO 73 73 5461 1 . LYS 74 74 5461 1 . ARG 75 75 5461 1 . TYR 76 76 5461 1 . TYR 77 77 5461 1 . VAL 78 78 5461 1 . ALA 79 79 5461 1 . GLU 80 80 5461 1 . LYS 81 81 5461 1 . TYR 82 82 5461 1 . VAL 83 83 5461 1 . PHE 84 84 5461 1 . ASP 85 85 5461 1 . SER 86 86 5461 1 . ILE 87 87 5461 1 . PRO 88 88 5461 1 . LEU 89 89 5461 1 . LEU 90 90 5461 1 . ILE 91 91 5461 1 . GLN 92 92 5461 1 . TYR 93 93 5461 1 . HIS 94 94 5461 1 . GLN 95 95 5461 1 . TYR 96 96 5461 1 . ASN 97 97 5461 1 . GLY 98 98 5461 1 . GLY 99 99 5461 1 . GLY 100 100 5461 1 . LEU 101 101 5461 1 . VAL 102 102 5461 1 . THR 103 103 5461 1 . ARG 104 104 5461 1 . LEU 105 105 5461 1 . ARG 106 106 5461 1 . TYR 107 107 5461 1 . PRO 108 108 5461 1 . VAL 109 109 5461 1 . CYS 110 110 5461 1 . GLY 111 111 5461 1 . SER 112 112 5461 1 . PRO 113 113 5461 1 . GLY 114 114 5461 1 . ILE 115 115 5461 1 . HIS 116 116 5461 1 . ARG 117 117 5461 1 . ASP 118 118 5461 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5461 _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 $Itk_SH2 . 10090 . . 'Mus musculus' 'house mouse' . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 5461 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 5461 _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 $Itk_SH2 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5461 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5461 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Interleukin-2 tyrosine kinase src homology 2 domain' '[U-95% 13C; U-98% 15N]' . . 1 $Itk_SH2 . . 1.0 . . mM . . . . 5461 1 2 NaCl . . . . . . . 75 . . mM . . . . 5461 1 3 KPO4 . . . . . . . 50 . . mM . . . . 5461 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 5461 _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 7.4 0.05 n/a 5461 1 temperature 298 0.5 K 5461 1 'ionic strength' 0.15 0.02 M 5461 1 stop_ save_ ############################ # Computer software used # ############################ save_Xwinnmr _Software.Sf_category software _Software.Sf_framecode Xwinnmr _Software.Entry_ID 5461 _Software.ID 1 _Software.Name Xwinnmr _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectrum acquisition' 5461 1 phasing 5461 1 stop_ save_ save_NmrView _Software.Sf_category software _Software.Sf_framecode NmrView _Software.Entry_ID 5461 _Software.ID 2 _Software.Name NmrView _Software.Version 4.1.3 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignments 5461 2 'restraint generation' 5461 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5461 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5461 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 500 . . . 5461 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 5461 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 1H-15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5461 1 2 '3D 1H-15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5461 1 3 '3D 1H-13C NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5461 1 4 '3D 15N-15N-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5461 1 5 '3D 1H-13C HCCH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5461 1 6 '3D 1H-13C-15N HNCACB' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5461 1 7 '3D 1H-13C-15N HN(CO)CACB' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5461 1 8 '2D 1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5461 1 9 '2D 1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5461 1 10 '2D 1H-1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5461 1 11 '2D 1H-1H COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5461 1 12 '2D 1H-1H ROESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5461 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5461 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5461 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5461 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 1H-13C NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5461 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D 15N-15N-1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5461 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D 1H-13C HCCH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5461 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D 1H-13C-15N HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5461 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D 1H-13C-15N HN(CO)CACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5461 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5461 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '2D 1H-1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5461 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '2D 1H-1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5461 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '2D 1H-1H COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 5461 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '2D 1H-1H ROESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5461 _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 1.0 . . . . . . . . . 5461 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5461 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5461 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_Itk_SH2_cis_cs _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Itk_SH2_cis_cs _Assigned_chem_shift_list.Entry_ID 5461 _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 ; The chemical shifts listed in this table are for the cis conformer of proline 287. ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5461 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 4 4 ASN CA C 13 53.231 . . 1 . . . . . . . . 5461 1 2 . 1 1 4 4 ASN HA H 1 4.758 . . 1 . . . . . . . . 5461 1 3 . 1 1 4 4 ASN CB C 13 39.193 . . 1 . . . . . . . . 5461 1 4 . 1 1 4 4 ASN HB2 H 1 2.839 . . 2 . . . . . . . . 5461 1 5 . 1 1 4 4 ASN ND2 N 15 113.199 . . 1 . . . . . . . . 5461 1 6 . 1 1 4 4 ASN HD21 H 1 7.730 . . 2 . . . . . . . . 5461 1 7 . 1 1 4 4 ASN HD22 H 1 6.737 . . 2 . . . . . . . . 5461 1 8 . 1 1 5 5 ASN CA C 13 53.513 . . 1 . . . . . . . . 5461 1 9 . 1 1 5 5 ASN HA H 1 4.751 . . 1 . . . . . . . . 5461 1 10 . 1 1 5 5 ASN CB C 13 38.449 . . 1 . . . . . . . . 5461 1 11 . 1 1 5 5 ASN HB3 H 1 2.896 . . 2 . . . . . . . . 5461 1 12 . 1 1 5 5 ASN HB2 H 1 2.964 . . 2 . . . . . . . . 5461 1 13 . 1 1 5 5 ASN ND2 N 15 112.658 . . 1 . . . . . . . . 5461 1 14 . 1 1 5 5 ASN HD21 H 1 6.984 . . 2 . . . . . . . . 5461 1 15 . 1 1 5 5 ASN HD22 H 1 7.653 . . 2 . . . . . . . . 5461 1 16 . 1 1 6 6 LEU N N 15 122.824 . . 1 . . . . . . . . 5461 1 17 . 1 1 6 6 LEU H H 1 8.432 . . 1 . . . . . . . . 5461 1 18 . 1 1 6 6 LEU CA C 13 56.684 . . 1 . . . . . . . . 5461 1 19 . 1 1 6 6 LEU HA H 1 4.056 . . 1 . . . . . . . . 5461 1 20 . 1 1 6 6 LEU CB C 13 40.582 . . 1 . . . . . . . . 5461 1 21 . 1 1 6 6 LEU HB2 H 1 0.785 . . 2 . . . . . . . . 5461 1 22 . 1 1 6 6 LEU CG C 13 26.654 . . 1 . . . . . . . . 5461 1 23 . 1 1 6 6 LEU HG H 1 1.249 . . 1 . . . . . . . . 5461 1 24 . 1 1 6 6 LEU CD1 C 13 24.899 . . 2 . . . . . . . . 5461 1 25 . 1 1 6 6 LEU HD11 H 1 -0.002 . . 4 . . . . . . . . 5461 1 26 . 1 1 6 6 LEU HD12 H 1 -0.002 . . 4 . . . . . . . . 5461 1 27 . 1 1 6 6 LEU HD13 H 1 -0.002 . . 4 . . . . . . . . 5461 1 28 . 1 1 6 6 LEU CD2 C 13 22.655 . . 2 . . . . . . . . 5461 1 29 . 1 1 6 6 LEU HD21 H 1 0.414 . . 4 . . . . . . . . 5461 1 30 . 1 1 6 6 LEU HD22 H 1 0.414 . . 4 . . . . . . . . 5461 1 31 . 1 1 6 6 LEU HD23 H 1 0.414 . . 4 . . . . . . . . 5461 1 32 . 1 1 7 7 GLU N N 15 114.524 . . 1 . . . . . . . . 5461 1 33 . 1 1 7 7 GLU H H 1 8.234 . . 1 . . . . . . . . 5461 1 34 . 1 1 7 7 GLU CA C 13 59.181 . . 1 . . . . . . . . 5461 1 35 . 1 1 7 7 GLU HA H 1 4.279 . . 1 . . . . . . . . 5461 1 36 . 1 1 7 7 GLU CB C 13 29.467 . . 1 . . . . . . . . 5461 1 37 . 1 1 7 7 GLU HB3 H 1 2.201 . . 2 . . . . . . . . 5461 1 38 . 1 1 7 7 GLU HB2 H 1 2.104 . . 2 . . . . . . . . 5461 1 39 . 1 1 7 7 GLU CG C 13 37.704 . . 1 . . . . . . . . 5461 1 40 . 1 1 7 7 GLU HG2 H 1 2.463 . . 2 . . . . . . . . 5461 1 41 . 1 1 8 8 THR N N 15 109.582 . . 1 . . . . . . . . 5461 1 42 . 1 1 8 8 THR H H 1 7.487 . . 1 . . . . . . . . 5461 1 43 . 1 1 8 8 THR CA C 13 62.679 . . 1 . . . . . . . . 5461 1 44 . 1 1 8 8 THR HA H 1 4.045 . . 1 . . . . . . . . 5461 1 45 . 1 1 8 8 THR CB C 13 69.207 . . 1 . . . . . . . . 5461 1 46 . 1 1 8 8 THR HB H 1 3.995 . . 1 . . . . . . . . 5461 1 47 . 1 1 8 8 THR CG2 C 13 21.213 . . 1 . . . . . . . . 5461 1 48 . 1 1 8 8 THR HG21 H 1 0.975 . . 1 . . . . . . . . 5461 1 49 . 1 1 8 8 THR HG22 H 1 0.975 . . 1 . . . . . . . . 5461 1 50 . 1 1 8 8 THR HG23 H 1 0.975 . . 1 . . . . . . . . 5461 1 51 . 1 1 9 9 TYR N N 15 121.520 . . 1 . . . . . . . . 5461 1 52 . 1 1 9 9 TYR H H 1 7.545 . . 1 . . . . . . . . 5461 1 53 . 1 1 9 9 TYR CA C 13 58.394 . . 1 . . . . . . . . 5461 1 54 . 1 1 9 9 TYR HA H 1 4.123 . . 1 . . . . . . . . 5461 1 55 . 1 1 9 9 TYR CB C 13 37.945 . . 1 . . . . . . . . 5461 1 56 . 1 1 9 9 TYR HB3 H 1 0.649 . . 2 . . . . . . . . 5461 1 57 . 1 1 9 9 TYR HB2 H 1 1.490 . . 2 . . . . . . . . 5461 1 58 . 1 1 9 9 TYR CD1 C 13 130.056 . . 2 . . . . . . . . 5461 1 59 . 1 1 9 9 TYR HD1 H 1 6.915 . . 2 . . . . . . . . 5461 1 60 . 1 1 9 9 TYR HE1 H 1 6.759 . . 2 . . . . . . . . 5461 1 61 . 1 1 9 9 TYR HE2 H 1 6.747 . . 2 . . . . . . . . 5461 1 62 . 1 1 9 9 TYR HD2 H 1 6.902 . . 2 . . . . . . . . 5461 1 63 . 1 1 10 10 GLU N N 15 123.328 . . 1 . . . . . . . . 5461 1 64 . 1 1 10 10 GLU H H 1 9.175 . . 1 . . . . . . . . 5461 1 65 . 1 1 10 10 GLU CA C 13 58.559 . . 1 . . . . . . . . 5461 1 66 . 1 1 10 10 GLU HA H 1 4.037 . . 1 . . . . . . . . 5461 1 67 . 1 1 10 10 GLU CB C 13 29.767 . . 1 . . . . . . . . 5461 1 68 . 1 1 10 10 GLU HB3 H 1 1.995 . . 2 . . . . . . . . 5461 1 69 . 1 1 10 10 GLU HB2 H 1 2.071 . . 2 . . . . . . . . 5461 1 70 . 1 1 10 10 GLU CG C 13 36.414 . . 1 . . . . . . . . 5461 1 71 . 1 1 10 10 GLU HG2 H 1 2.245 . . 2 . . . . . . . . 5461 1 72 . 1 1 11 11 TRP N N 15 108.605 . . 1 . . . . . . . . 5461 1 73 . 1 1 11 11 TRP H H 1 6.194 . . 1 . . . . . . . . 5461 1 74 . 1 1 11 11 TRP CA C 13 53.341 . . 1 . . . . . . . . 5461 1 75 . 1 1 11 11 TRP HA H 1 4.394 . . 1 . . . . . . . . 5461 1 76 . 1 1 11 11 TRP CB C 13 30.953 . . 1 . . . . . . . . 5461 1 77 . 1 1 11 11 TRP HB3 H 1 2.697 . . 2 . . . . . . . . 5461 1 78 . 1 1 11 11 TRP HB2 H 1 3.536 . . 2 . . . . . . . . 5461 1 79 . 1 1 11 11 TRP HE1 H 1 10.937 . . 2 . . . . . . . . 5461 1 80 . 1 1 11 11 TRP HZ2 H 1 6.582 . . 2 . . . . . . . . 5461 1 81 . 1 1 11 11 TRP HH2 H 1 6.163 . . 1 . . . . . . . . 5461 1 82 . 1 1 11 11 TRP HZ3 H 1 6.551 . . 2 . . . . . . . . 5461 1 83 . 1 1 11 11 TRP HE3 H 1 7.256 . . 2 . . . . . . . . 5461 1 84 . 1 1 12 12 TYR N N 15 123.271 . . 1 . . . . . . . . 5461 1 85 . 1 1 12 12 TYR H H 1 7.481 . . 1 . . . . . . . . 5461 1 86 . 1 1 12 12 TYR CA C 13 56.778 . . 1 . . . . . . . . 5461 1 87 . 1 1 12 12 TYR HA H 1 5.586 . . 1 . . . . . . . . 5461 1 88 . 1 1 12 12 TYR CB C 13 38.018 . . 1 . . . . . . . . 5461 1 89 . 1 1 12 12 TYR HB3 H 1 2.941 . . 2 . . . . . . . . 5461 1 90 . 1 1 12 12 TYR HB2 H 1 2.740 . . 2 . . . . . . . . 5461 1 91 . 1 1 12 12 TYR CD1 C 13 130.084 . . 2 . . . . . . . . 5461 1 92 . 1 1 12 12 TYR HD1 H 1 6.911 . . 2 . . . . . . . . 5461 1 93 . 1 1 12 12 TYR HE1 H 1 6.871 . . 2 . . . . . . . . 5461 1 94 . 1 1 12 12 TYR HE2 H 1 6.867 . . 2 . . . . . . . . 5461 1 95 . 1 1 12 12 TYR HD2 H 1 6.895 . . 2 . . . . . . . . 5461 1 96 . 1 1 13 13 ASN N N 15 128.815 . . 1 . . . . . . . . 5461 1 97 . 1 1 13 13 ASN H H 1 8.732 . . 1 . . . . . . . . 5461 1 98 . 1 1 13 13 ASN CA C 13 51.775 . . 1 . . . . . . . . 5461 1 99 . 1 1 13 13 ASN HA H 1 4.762 . . 1 . . . . . . . . 5461 1 100 . 1 1 13 13 ASN CB C 13 41.817 . . 1 . . . . . . . . 5461 1 101 . 1 1 13 13 ASN HB3 H 1 2.512 . . 2 . . . . . . . . 5461 1 102 . 1 1 13 13 ASN HB2 H 1 2.650 . . 2 . . . . . . . . 5461 1 103 . 1 1 13 13 ASN ND2 N 15 114.432 . . 1 . . . . . . . . 5461 1 104 . 1 1 13 13 ASN HD21 H 1 6.712 . . 2 . . . . . . . . 5461 1 105 . 1 1 13 13 ASN HD22 H 1 7.987 . . 2 . . . . . . . . 5461 1 106 . 1 1 14 14 LYS N N 15 122.470 . . 1 . . . . . . . . 5461 1 107 . 1 1 14 14 LYS H H 1 7.494 . . 1 . . . . . . . . 5461 1 108 . 1 1 14 14 LYS CA C 13 57.444 . . 1 . . . . . . . . 5461 1 109 . 1 1 14 14 LYS HA H 1 3.889 . . 1 . . . . . . . . 5461 1 110 . 1 1 14 14 LYS CB C 13 32.986 . . 1 . . . . . . . . 5461 1 111 . 1 1 14 14 LYS HB2 H 1 1.804 . . 2 . . . . . . . . 5461 1 112 . 1 1 14 14 LYS CG C 13 24.684 . . 1 . . . . . . . . 5461 1 113 . 1 1 14 14 LYS HG2 H 1 1.526 . . 2 . . . . . . . . 5461 1 114 . 1 1 14 14 LYS CD C 13 29.966 . . 1 . . . . . . . . 5461 1 115 . 1 1 14 14 LYS HD2 H 1 1.794 . . 2 . . . . . . . . 5461 1 116 . 1 1 14 14 LYS CE C 13 42.422 . . 1 . . . . . . . . 5461 1 117 . 1 1 14 14 LYS HE2 H 1 3.106 . . 2 . . . . . . . . 5461 1 118 . 1 1 15 15 SER N N 15 115.970 . . 1 . . . . . . . . 5461 1 119 . 1 1 15 15 SER H H 1 8.417 . . 1 . . . . . . . . 5461 1 120 . 1 1 15 15 SER CA C 13 59.074 . . 1 . . . . . . . . 5461 1 121 . 1 1 15 15 SER HA H 1 4.349 . . 1 . . . . . . . . 5461 1 122 . 1 1 15 15 SER CB C 13 62.551 . . 1 . . . . . . . . 5461 1 123 . 1 1 15 15 SER HB3 H 1 4.018 . . 2 . . . . . . . . 5461 1 124 . 1 1 15 15 SER HB2 H 1 3.970 . . 2 . . . . . . . . 5461 1 125 . 1 1 16 16 ILE N N 15 120.782 . . 1 . . . . . . . . 5461 1 126 . 1 1 16 16 ILE H H 1 7.560 . . 1 . . . . . . . . 5461 1 127 . 1 1 16 16 ILE CA C 13 60.528 . . 1 . . . . . . . . 5461 1 128 . 1 1 16 16 ILE HA H 1 4.467 . . 1 . . . . . . . . 5461 1 129 . 1 1 16 16 ILE CB C 13 39.943 . . 1 . . . . . . . . 5461 1 130 . 1 1 16 16 ILE HB H 1 1.778 . . 1 . . . . . . . . 5461 1 131 . 1 1 16 16 ILE CG1 C 13 27.967 . . 2 . . . . . . . . 5461 1 132 . 1 1 16 16 ILE HG13 H 1 1.341 . . 9 . . . . . . . . 5461 1 133 . 1 1 16 16 ILE HG12 H 1 1.491 . . 9 . . . . . . . . 5461 1 134 . 1 1 16 16 ILE CD1 C 13 13.908 . . 1 . . . . . . . . 5461 1 135 . 1 1 16 16 ILE HD11 H 1 0.768 . . 1 . . . . . . . . 5461 1 136 . 1 1 16 16 ILE HD12 H 1 0.768 . . 1 . . . . . . . . 5461 1 137 . 1 1 16 16 ILE HD13 H 1 0.768 . . 1 . . . . . . . . 5461 1 138 . 1 1 16 16 ILE CG2 C 13 17.665 . . 2 . . . . . . . . 5461 1 139 . 1 1 16 16 ILE HG21 H 1 0.930 . . 4 . . . . . . . . 5461 1 140 . 1 1 16 16 ILE HG22 H 1 0.930 . . 4 . . . . . . . . 5461 1 141 . 1 1 16 16 ILE HG23 H 1 0.930 . . 4 . . . . . . . . 5461 1 142 . 1 1 17 17 SER N N 15 122.475 . . 1 . . . . . . . . 5461 1 143 . 1 1 17 17 SER H H 1 8.182 . . 1 . . . . . . . . 5461 1 144 . 1 1 17 17 SER CA C 13 57.124 . . 1 . . . . . . . . 5461 1 145 . 1 1 17 17 SER HA H 1 4.571 . . 1 . . . . . . . . 5461 1 146 . 1 1 17 17 SER CB C 13 65.516 . . 1 . . . . . . . . 5461 1 147 . 1 1 17 17 SER HB3 H 1 4.074 . . 2 . . . . . . . . 5461 1 148 . 1 1 17 17 SER HB2 H 1 4.349 . . 2 . . . . . . . . 5461 1 149 . 1 1 18 18 ARG N N 15 122.788 . . 1 . . . . . . . . 5461 1 150 . 1 1 18 18 ARG H H 1 9.044 . . 1 . . . . . . . . 5461 1 151 . 1 1 18 18 ARG CA C 13 60.826 . . 1 . . . . . . . . 5461 1 152 . 1 1 18 18 ARG HA H 1 3.589 . . 1 . . . . . . . . 5461 1 153 . 1 1 18 18 ARG CB C 13 30.688 . . 1 . . . . . . . . 5461 1 154 . 1 1 18 18 ARG HB3 H 1 1.970 . . 2 . . . . . . . . 5461 1 155 . 1 1 18 18 ARG HB2 H 1 1.720 . . 2 . . . . . . . . 5461 1 156 . 1 1 18 18 ARG CG C 13 27.439 . . 1 . . . . . . . . 5461 1 157 . 1 1 18 18 ARG HG3 H 1 0.849 . . 2 . . . . . . . . 5461 1 158 . 1 1 18 18 ARG HG2 H 1 1.335 . . 2 . . . . . . . . 5461 1 159 . 1 1 18 18 ARG CD C 13 43.415 . . 1 . . . . . . . . 5461 1 160 . 1 1 18 18 ARG HD2 H 1 2.974 . . 2 . . . . . . . . 5461 1 161 . 1 1 19 19 ASP N N 15 116.206 . . 1 . . . . . . . . 5461 1 162 . 1 1 19 19 ASP H H 1 8.475 . . 1 . . . . . . . . 5461 1 163 . 1 1 19 19 ASP CA C 13 57.319 . . 1 . . . . . . . . 5461 1 164 . 1 1 19 19 ASP HA H 1 4.343 . . 1 . . . . . . . . 5461 1 165 . 1 1 19 19 ASP CB C 13 40.768 . . 1 . . . . . . . . 5461 1 166 . 1 1 19 19 ASP HB3 H 1 2.648 . . 2 . . . . . . . . 5461 1 167 . 1 1 19 19 ASP HB2 H 1 2.604 . . 2 . . . . . . . . 5461 1 168 . 1 1 20 20 LYS N N 15 121.830 . . 1 . . . . . . . . 5461 1 169 . 1 1 20 20 LYS H H 1 7.683 . . 1 . . . . . . . . 5461 1 170 . 1 1 20 20 LYS CA C 13 58.849 . . 1 . . . . . . . . 5461 1 171 . 1 1 20 20 LYS HA H 1 4.107 . . 1 . . . . . . . . 5461 1 172 . 1 1 20 20 LYS CB C 13 32.257 . . 1 . . . . . . . . 5461 1 173 . 1 1 20 20 LYS HB2 H 1 1.905 . . 2 . . . . . . . . 5461 1 174 . 1 1 20 20 LYS HG2 H 1 1.493 . . 2 . . . . . . . . 5461 1 175 . 1 1 20 20 LYS HD2 H 1 1.767 . . 2 . . . . . . . . 5461 1 176 . 1 1 20 20 LYS CE C 13 42.375 . . 1 . . . . . . . . 5461 1 177 . 1 1 20 20 LYS HE2 H 1 3.008 . . 2 . . . . . . . . 5461 1 178 . 1 1 21 21 ALA N N 15 122.725 . . 1 . . . . . . . . 5461 1 179 . 1 1 21 21 ALA H H 1 8.666 . . 1 . . . . . . . . 5461 1 180 . 1 1 21 21 ALA CA C 13 55.686 . . 1 . . . . . . . . 5461 1 181 . 1 1 21 21 ALA HA H 1 3.909 . . 1 . . . . . . . . 5461 1 182 . 1 1 21 21 ALA CB C 13 19.569 . . 1 . . . . . . . . 5461 1 183 . 1 1 21 21 ALA HB1 H 1 1.592 . . 1 . . . . . . . . 5461 1 184 . 1 1 21 21 ALA HB2 H 1 1.592 . . 1 . . . . . . . . 5461 1 185 . 1 1 21 21 ALA HB3 H 1 1.592 . . 1 . . . . . . . . 5461 1 186 . 1 1 22 22 GLU N N 15 114.939 . . 1 . . . . . . . . 5461 1 187 . 1 1 22 22 GLU H H 1 8.392 . . 1 . . . . . . . . 5461 1 188 . 1 1 22 22 GLU CA C 13 61.097 . . 1 . . . . . . . . 5461 1 189 . 1 1 22 22 GLU HA H 1 3.889 . . 1 . . . . . . . . 5461 1 190 . 1 1 22 22 GLU CB C 13 28.990 . . 1 . . . . . . . . 5461 1 191 . 1 1 22 22 GLU HB3 H 1 2.117 . . 2 . . . . . . . . 5461 1 192 . 1 1 22 22 GLU HB2 H 1 2.355 . . 2 . . . . . . . . 5461 1 193 . 1 1 22 22 GLU CG C 13 37.896 . . 1 . . . . . . . . 5461 1 194 . 1 1 22 22 GLU HG3 H 1 2.116 . . 2 . . . . . . . . 5461 1 195 . 1 1 22 22 GLU HG2 H 1 3.103 . . 2 . . . . . . . . 5461 1 196 . 1 1 23 23 LYS N N 15 118.995 . . 1 . . . . . . . . 5461 1 197 . 1 1 23 23 LYS H H 1 7.578 . . 1 . . . . . . . . 5461 1 198 . 1 1 23 23 LYS CA C 13 59.672 . . 1 . . . . . . . . 5461 1 199 . 1 1 23 23 LYS HA H 1 3.994 . . 1 . . . . . . . . 5461 1 200 . 1 1 23 23 LYS CB C 13 32.530 . . 1 . . . . . . . . 5461 1 201 . 1 1 23 23 LYS HB2 H 1 1.978 . . 2 . . . . . . . . 5461 1 202 . 1 1 23 23 LYS CG C 13 25.475 . . 1 . . . . . . . . 5461 1 203 . 1 1 23 23 LYS HG2 H 1 1.502 . . 2 . . . . . . . . 5461 1 204 . 1 1 23 23 LYS CD C 13 29.184 . . 1 . . . . . . . . 5461 1 205 . 1 1 23 23 LYS HD3 H 1 1.647 . . 2 . . . . . . . . 5461 1 206 . 1 1 23 23 LYS HD2 H 1 1.750 . . 2 . . . . . . . . 5461 1 207 . 1 1 23 23 LYS CE C 13 42.461 . . 1 . . . . . . . . 5461 1 208 . 1 1 23 23 LYS HE2 H 1 3.020 . . 2 . . . . . . . . 5461 1 209 . 1 1 24 24 LEU N N 15 118.515 . . 1 . . . . . . . . 5461 1 210 . 1 1 24 24 LEU H H 1 8.189 . . 1 . . . . . . . . 5461 1 211 . 1 1 24 24 LEU CA C 13 57.852 . . 1 . . . . . . . . 5461 1 212 . 1 1 24 24 LEU HA H 1 4.087 . . 1 . . . . . . . . 5461 1 213 . 1 1 24 24 LEU CB C 13 42.550 . . 1 . . . . . . . . 5461 1 214 . 1 1 24 24 LEU HB3 H 1 1.306 . . 2 . . . . . . . . 5461 1 215 . 1 1 24 24 LEU HB2 H 1 1.789 . . 2 . . . . . . . . 5461 1 216 . 1 1 24 24 LEU CG C 13 27.412 . . 1 . . . . . . . . 5461 1 217 . 1 1 24 24 LEU HG H 1 1.755 . . 1 . . . . . . . . 5461 1 218 . 1 1 24 24 LEU CD1 C 13 23.659 . . 2 . . . . . . . . 5461 1 219 . 1 1 24 24 LEU HD11 H 1 0.803 . . 4 . . . . . . . . 5461 1 220 . 1 1 24 24 LEU HD12 H 1 0.803 . . 4 . . . . . . . . 5461 1 221 . 1 1 24 24 LEU HD13 H 1 0.803 . . 4 . . . . . . . . 5461 1 222 . 1 1 24 24 LEU CD2 C 13 25.735 . . 2 . . . . . . . . 5461 1 223 . 1 1 24 24 LEU HD21 H 1 0.831 . . 4 . . . . . . . . 5461 1 224 . 1 1 24 24 LEU HD22 H 1 0.831 . . 4 . . . . . . . . 5461 1 225 . 1 1 24 24 LEU HD23 H 1 0.831 . . 4 . . . . . . . . 5461 1 226 . 1 1 25 25 LEU N N 15 119.539 . . 1 . . . . . . . . 5461 1 227 . 1 1 25 25 LEU H H 1 8.182 . . 1 . . . . . . . . 5461 1 228 . 1 1 25 25 LEU CA C 13 58.382 . . 1 . . . . . . . . 5461 1 229 . 1 1 25 25 LEU HA H 1 3.963 . . 1 . . . . . . . . 5461 1 230 . 1 1 25 25 LEU CB C 13 42.843 . . 1 . . . . . . . . 5461 1 231 . 1 1 25 25 LEU HB3 H 1 1.362 . . 2 . . . . . . . . 5461 1 232 . 1 1 25 25 LEU HB2 H 1 2.137 . . 2 . . . . . . . . 5461 1 233 . 1 1 25 25 LEU CG C 13 26.943 . . 1 . . . . . . . . 5461 1 234 . 1 1 25 25 LEU HG H 1 1.955 . . 1 . . . . . . . . 5461 1 235 . 1 1 25 25 LEU CD1 C 13 23.193 . . 2 . . . . . . . . 5461 1 236 . 1 1 25 25 LEU HD11 H 1 0.764 . . 4 . . . . . . . . 5461 1 237 . 1 1 25 25 LEU HD12 H 1 0.764 . . 4 . . . . . . . . 5461 1 238 . 1 1 25 25 LEU HD13 H 1 0.764 . . 4 . . . . . . . . 5461 1 239 . 1 1 25 25 LEU CD2 C 13 26.993 . . 2 . . . . . . . . 5461 1 240 . 1 1 25 25 LEU HD21 H 1 0.800 . . 4 . . . . . . . . 5461 1 241 . 1 1 25 25 LEU HD22 H 1 0.800 . . 4 . . . . . . . . 5461 1 242 . 1 1 25 25 LEU HD23 H 1 0.800 . . 4 . . . . . . . . 5461 1 243 . 1 1 26 26 LEU N N 15 123.046 . . 1 . . . . . . . . 5461 1 244 . 1 1 26 26 LEU H H 1 8.985 . . 1 . . . . . . . . 5461 1 245 . 1 1 26 26 LEU CA C 13 58.564 . . 1 . . . . . . . . 5461 1 246 . 1 1 26 26 LEU HA H 1 4.009 . . 1 . . . . . . . . 5461 1 247 . 1 1 26 26 LEU CB C 13 41.992 . . 1 . . . . . . . . 5461 1 248 . 1 1 26 26 LEU HB3 H 1 1.569 . . 2 . . . . . . . . 5461 1 249 . 1 1 26 26 LEU HB2 H 1 1.973 . . 2 . . . . . . . . 5461 1 250 . 1 1 26 26 LEU CG C 13 27.424 . . 1 . . . . . . . . 5461 1 251 . 1 1 26 26 LEU HG H 1 1.887 . . 1 . . . . . . . . 5461 1 252 . 1 1 26 26 LEU CD1 C 13 25.382 . . 2 . . . . . . . . 5461 1 253 . 1 1 26 26 LEU HD11 H 1 0.930 . . 4 . . . . . . . . 5461 1 254 . 1 1 26 26 LEU HD12 H 1 0.930 . . 4 . . . . . . . . 5461 1 255 . 1 1 26 26 LEU HD13 H 1 0.930 . . 4 . . . . . . . . 5461 1 256 . 1 1 26 26 LEU CD2 C 13 23.193 . . 2 . . . . . . . . 5461 1 257 . 1 1 26 26 LEU HD21 H 1 0.937 . . 4 . . . . . . . . 5461 1 258 . 1 1 26 26 LEU HD22 H 1 0.937 . . 4 . . . . . . . . 5461 1 259 . 1 1 26 26 LEU HD23 H 1 0.937 . . 4 . . . . . . . . 5461 1 260 . 1 1 27 27 ASP N N 15 118.277 . . 1 . . . . . . . . 5461 1 261 . 1 1 27 27 ASP H H 1 8.245 . . 1 . . . . . . . . 5461 1 262 . 1 1 27 27 ASP CA C 13 56.681 . . 1 . . . . . . . . 5461 1 263 . 1 1 27 27 ASP HA H 1 4.324 . . 1 . . . . . . . . 5461 1 264 . 1 1 27 27 ASP CB C 13 40.548 . . 1 . . . . . . . . 5461 1 265 . 1 1 27 27 ASP HB3 H 1 2.592 . . 2 . . . . . . . . 5461 1 266 . 1 1 27 27 ASP HB2 H 1 2.789 . . 2 . . . . . . . . 5461 1 267 . 1 1 28 28 THR N N 15 113.622 . . 1 . . . . . . . . 5461 1 268 . 1 1 28 28 THR H H 1 7.386 . . 1 . . . . . . . . 5461 1 269 . 1 1 28 28 THR CA C 13 65.965 . . 1 . . . . . . . . 5461 1 270 . 1 1 28 28 THR HA H 1 3.957 . . 1 . . . . . . . . 5461 1 271 . 1 1 28 28 THR CB C 13 68.740 . . 1 . . . . . . . . 5461 1 272 . 1 1 28 28 THR HB H 1 4.001 . . 1 . . . . . . . . 5461 1 273 . 1 1 28 28 THR CG2 C 13 21.400 . . 1 . . . . . . . . 5461 1 274 . 1 1 28 28 THR HG21 H 1 1.220 . . 1 . . . . . . . . 5461 1 275 . 1 1 28 28 THR HG22 H 1 1.220 . . 1 . . . . . . . . 5461 1 276 . 1 1 28 28 THR HG23 H 1 1.220 . . 1 . . . . . . . . 5461 1 277 . 1 1 29 29 GLY N N 15 106.083 . . 1 . . . . . . . . 5461 1 278 . 1 1 29 29 GLY H H 1 7.186 . . 1 . . . . . . . . 5461 1 279 . 1 1 29 29 GLY CA C 13 47.354 . . 1 . . . . . . . . 5461 1 280 . 1 1 29 29 GLY HA3 H 1 3.044 . . 2 . . . . . . . . 5461 1 281 . 1 1 29 29 GLY HA2 H 1 3.572 . . 2 . . . . . . . . 5461 1 282 . 1 1 30 30 LYS N N 15 117.839 . . 1 . . . . . . . . 5461 1 283 . 1 1 30 30 LYS H H 1 6.250 . . 1 . . . . . . . . 5461 1 284 . 1 1 30 30 LYS CA C 13 54.373 . . 1 . . . . . . . . 5461 1 285 . 1 1 30 30 LYS HA H 1 4.399 . . 1 . . . . . . . . 5461 1 286 . 1 1 30 30 LYS CB C 13 35.453 . . 1 . . . . . . . . 5461 1 287 . 1 1 30 30 LYS HB3 H 1 1.278 . . 2 . . . . . . . . 5461 1 288 . 1 1 30 30 LYS HB2 H 1 1.079 . . 2 . . . . . . . . 5461 1 289 . 1 1 30 30 LYS CG C 13 23.923 . . 1 . . . . . . . . 5461 1 290 . 1 1 30 30 LYS HG2 H 1 1.054 . . 2 . . . . . . . . 5461 1 291 . 1 1 30 30 LYS CD C 13 28.693 . . 1 . . . . . . . . 5461 1 292 . 1 1 30 30 LYS HD2 H 1 1.024 . . 2 . . . . . . . . 5461 1 293 . 1 1 30 30 LYS CE C 13 41.943 . . 1 . . . . . . . . 5461 1 294 . 1 1 30 30 LYS HE2 H 1 2.499 . . 2 . . . . . . . . 5461 1 295 . 1 1 31 31 GLU N N 15 125.527 . . 1 . . . . . . . . 5461 1 296 . 1 1 31 31 GLU H H 1 8.795 . . 1 . . . . . . . . 5461 1 297 . 1 1 31 31 GLU CA C 13 58.028 . . 1 . . . . . . . . 5461 1 298 . 1 1 31 31 GLU HA H 1 4.094 . . 1 . . . . . . . . 5461 1 299 . 1 1 31 31 GLU CB C 13 30.415 . . 1 . . . . . . . . 5461 1 300 . 1 1 31 31 GLU HB2 H 1 1.962 . . 2 . . . . . . . . 5461 1 301 . 1 1 31 31 GLU CG C 13 36.193 . . 1 . . . . . . . . 5461 1 302 . 1 1 31 31 GLU HG2 H 1 2.249 . . 2 . . . . . . . . 5461 1 303 . 1 1 32 32 GLY N N 15 115.223 . . 1 . . . . . . . . 5461 1 304 . 1 1 32 32 GLY H H 1 9.050 . . 1 . . . . . . . . 5461 1 305 . 1 1 32 32 GLY CA C 13 47.208 . . 1 . . . . . . . . 5461 1 306 . 1 1 32 32 GLY HA3 H 1 3.903 . . 2 . . . . . . . . 5461 1 307 . 1 1 32 32 GLY HA2 H 1 4.515 . . 2 . . . . . . . . 5461 1 308 . 1 1 33 33 ALA N N 15 127.028 . . 1 . . . . . . . . 5461 1 309 . 1 1 33 33 ALA H H 1 8.651 . . 1 . . . . . . . . 5461 1 310 . 1 1 33 33 ALA CA C 13 52.245 . . 1 . . . . . . . . 5461 1 311 . 1 1 33 33 ALA HA H 1 5.797 . . 1 . . . . . . . . 5461 1 312 . 1 1 33 33 ALA CB C 13 18.823 . . 1 . . . . . . . . 5461 1 313 . 1 1 33 33 ALA HB1 H 1 1.568 . . 1 . . . . . . . . 5461 1 314 . 1 1 33 33 ALA HB2 H 1 1.568 . . 1 . . . . . . . . 5461 1 315 . 1 1 33 33 ALA HB3 H 1 1.568 . . 1 . . . . . . . . 5461 1 316 . 1 1 34 34 PHE N N 15 120.805 . . 1 . . . . . . . . 5461 1 317 . 1 1 34 34 PHE H H 1 9.026 . . 1 . . . . . . . . 5461 1 318 . 1 1 34 34 PHE CA C 13 56.105 . . 1 . . . . . . . . 5461 1 319 . 1 1 34 34 PHE HA H 1 6.140 . . 1 . . . . . . . . 5461 1 320 . 1 1 34 34 PHE CB C 13 44.857 . . 1 . . . . . . . . 5461 1 321 . 1 1 34 34 PHE HB3 H 1 3.051 . . 2 . . . . . . . . 5461 1 322 . 1 1 34 34 PHE HB2 H 1 2.940 . . 2 . . . . . . . . 5461 1 323 . 1 1 34 34 PHE HD1 H 1 7.486 . . 2 . . . . . . . . 5461 1 324 . 1 1 34 34 PHE HE1 H 1 6.703 . . 2 . . . . . . . . 5461 1 325 . 1 1 34 34 PHE HE2 H 1 6.403 . . 2 . . . . . . . . 5461 1 326 . 1 1 34 34 PHE HD2 H 1 6.654 . . 2 . . . . . . . . 5461 1 327 . 1 1 35 35 MET N N 15 112.090 . . 1 . . . . . . . . 5461 1 328 . 1 1 35 35 MET H H 1 8.818 . . 1 . . . . . . . . 5461 1 329 . 1 1 35 35 MET CA C 13 54.933 . . 1 . . . . . . . . 5461 1 330 . 1 1 35 35 MET HA H 1 4.910 . . 1 . . . . . . . . 5461 1 331 . 1 1 35 35 MET CB C 13 37.433 . . 1 . . . . . . . . 5461 1 332 . 1 1 35 35 MET HB3 H 1 2.204 . . 2 . . . . . . . . 5461 1 333 . 1 1 35 35 MET HB2 H 1 2.694 . . 2 . . . . . . . . 5461 1 334 . 1 1 35 35 MET CG C 13 29.914 . . 1 . . . . . . . . 5461 1 335 . 1 1 35 35 MET HG3 H 1 2.216 . . 2 . . . . . . . . 5461 1 336 . 1 1 35 35 MET HG2 H 1 2.515 . . 2 . . . . . . . . 5461 1 337 . 1 1 35 35 MET CE C 13 16.694 . . 1 . . . . . . . . 5461 1 338 . 1 1 35 35 MET HE1 H 1 1.970 . . 1 . . . . . . . . 5461 1 339 . 1 1 35 35 MET HE2 H 1 1.970 . . 1 . . . . . . . . 5461 1 340 . 1 1 35 35 MET HE3 H 1 1.970 . . 1 . . . . . . . . 5461 1 341 . 1 1 36 36 VAL N N 15 121.207 . . 1 . . . . . . . . 5461 1 342 . 1 1 36 36 VAL H H 1 9.422 . . 1 . . . . . . . . 5461 1 343 . 1 1 36 36 VAL CA C 13 61.588 . . 1 . . . . . . . . 5461 1 344 . 1 1 36 36 VAL HA H 1 5.417 . . 1 . . . . . . . . 5461 1 345 . 1 1 36 36 VAL CB C 13 33.924 . . 1 . . . . . . . . 5461 1 346 . 1 1 36 36 VAL HB H 1 2.407 . . 1 . . . . . . . . 5461 1 347 . 1 1 36 36 VAL CG2 C 13 24.657 . . 2 . . . . . . . . 5461 1 348 . 1 1 36 36 VAL HG21 H 1 0.967 . . 4 . . . . . . . . 5461 1 349 . 1 1 36 36 VAL HG22 H 1 0.967 . . 4 . . . . . . . . 5461 1 350 . 1 1 36 36 VAL HG23 H 1 0.967 . . 4 . . . . . . . . 5461 1 351 . 1 1 36 36 VAL CG1 C 13 22.257 . . 2 . . . . . . . . 5461 1 352 . 1 1 36 36 VAL HG11 H 1 1.177 . . 4 . . . . . . . . 5461 1 353 . 1 1 36 36 VAL HG12 H 1 1.177 . . 4 . . . . . . . . 5461 1 354 . 1 1 36 36 VAL HG13 H 1 1.177 . . 4 . . . . . . . . 5461 1 355 . 1 1 37 37 ARG N N 15 124.866 . . 1 . . . . . . . . 5461 1 356 . 1 1 37 37 ARG H H 1 9.613 . . 1 . . . . . . . . 5461 1 357 . 1 1 37 37 ARG CA C 13 53.001 . . 1 . . . . . . . . 5461 1 358 . 1 1 37 37 ARG HA H 1 5.472 . . 1 . . . . . . . . 5461 1 359 . 1 1 37 37 ARG CB C 13 33.977 . . 1 . . . . . . . . 5461 1 360 . 1 1 37 37 ARG HB3 H 1 1.579 . . 2 . . . . . . . . 5461 1 361 . 1 1 37 37 ARG HB2 H 1 2.268 . . 2 . . . . . . . . 5461 1 362 . 1 1 37 37 ARG CG C 13 26.740 . . 1 . . . . . . . . 5461 1 363 . 1 1 37 37 ARG HG2 H 1 1.580 . . 2 . . . . . . . . 5461 1 364 . 1 1 37 37 ARG CD C 13 44.153 . . 1 . . . . . . . . 5461 1 365 . 1 1 37 37 ARG HD3 H 1 2.746 . . 2 . . . . . . . . 5461 1 366 . 1 1 37 37 ARG HD2 H 1 3.244 . . 2 . . . . . . . . 5461 1 367 . 1 1 37 37 ARG NE N 15 117.931 . . 1 . . . . . . . . 5461 1 368 . 1 1 37 37 ARG HE H 1 7.175 . . 1 . . . . . . . . 5461 1 369 . 1 1 38 38 ASP N N 15 123.080 . . 1 . . . . . . . . 5461 1 370 . 1 1 38 38 ASP H H 1 9.029 . . 1 . . . . . . . . 5461 1 371 . 1 1 38 38 ASP CA C 13 55.629 . . 1 . . . . . . . . 5461 1 372 . 1 1 38 38 ASP HA H 1 4.894 . . 1 . . . . . . . . 5461 1 373 . 1 1 38 38 ASP CB C 13 41.015 . . 1 . . . . . . . . 5461 1 374 . 1 1 38 38 ASP HB3 H 1 2.730 . . 2 . . . . . . . . 5461 1 375 . 1 1 38 38 ASP HB2 H 1 2.944 . . 2 . . . . . . . . 5461 1 376 . 1 1 39 39 SER N N 15 118.750 . . 1 . . . . . . . . 5461 1 377 . 1 1 39 39 SER H H 1 8.205 . . 1 . . . . . . . . 5461 1 378 . 1 1 39 39 SER CA C 13 56.378 . . 1 . . . . . . . . 5461 1 379 . 1 1 39 39 SER HA H 1 4.754 . . 1 . . . . . . . . 5461 1 380 . 1 1 39 39 SER CB C 13 63.235 . . 1 . . . . . . . . 5461 1 381 . 1 1 39 39 SER HB2 H 1 3.888 . . 2 . . . . . . . . 5461 1 382 . 1 1 40 40 ARG N N 15 123.767 . . 1 . . . . . . . . 5461 1 383 . 1 1 40 40 ARG H H 1 8.973 . . 1 . . . . . . . . 5461 1 384 . 1 1 40 40 ARG CA C 13 58.714 . . 1 . . . . . . . . 5461 1 385 . 1 1 40 40 ARG CB C 13 30.329 . . 1 . . . . . . . . 5461 1 386 . 1 1 41 41 THR N N 15 118.781 . . 1 . . . . . . . . 5461 1 387 . 1 1 41 41 THR H H 1 8.133 . . 1 . . . . . . . . 5461 1 388 . 1 1 41 41 THR CA C 13 60.387 . . 1 . . . . . . . . 5461 1 389 . 1 1 41 41 THR HA H 1 4.515 . . 1 . . . . . . . . 5461 1 390 . 1 1 41 41 THR CB C 13 68.917 . . 1 . . . . . . . . 5461 1 391 . 1 1 41 41 THR HB H 1 3.997 . . 1 . . . . . . . . 5461 1 392 . 1 1 41 41 THR CG2 C 13 21.374 . . 1 . . . . . . . . 5461 1 393 . 1 1 41 41 THR HG21 H 1 1.220 . . 1 . . . . . . . . 5461 1 394 . 1 1 41 41 THR HG22 H 1 1.220 . . 1 . . . . . . . . 5461 1 395 . 1 1 41 41 THR HG23 H 1 1.220 . . 1 . . . . . . . . 5461 1 396 . 1 1 42 42 PRO CA C 13 63.953 . . 1 . . . . . . . . 5461 1 397 . 1 1 42 42 PRO HA H 1 4.466 . . 1 . . . . . . . . 5461 1 398 . 1 1 42 42 PRO CB C 13 32.230 . . 1 . . . . . . . . 5461 1 399 . 1 1 42 42 PRO HB3 H 1 1.985 . . 2 . . . . . . . . 5461 1 400 . 1 1 42 42 PRO HB2 H 1 2.306 . . 2 . . . . . . . . 5461 1 401 . 1 1 42 42 PRO HG2 H 1 2.046 . . 2 . . . . . . . . 5461 1 402 . 1 1 42 42 PRO CD C 13 50.746 . . 1 . . . . . . . . 5461 1 403 . 1 1 42 42 PRO HD3 H 1 3.736 . . 2 . . . . . . . . 5461 1 404 . 1 1 42 42 PRO HD2 H 1 3.769 . . 2 . . . . . . . . 5461 1 405 . 1 1 43 43 GLY N N 15 111.952 . . 1 . . . . . . . . 5461 1 406 . 1 1 43 43 GLY H H 1 8.599 . . 1 . . . . . . . . 5461 1 407 . 1 1 43 43 GLY CA C 13 45.344 . . 1 . . . . . . . . 5461 1 408 . 1 1 43 43 GLY HA3 H 1 3.696 . . 2 . . . . . . . . 5461 1 409 . 1 1 43 43 GLY HA2 H 1 4.200 . . 2 . . . . . . . . 5461 1 410 . 1 1 44 44 THR N N 15 111.626 . . 1 . . . . . . . . 5461 1 411 . 1 1 44 44 THR H H 1 7.466 . . 1 . . . . . . . . 5461 1 412 . 1 1 44 44 THR CA C 13 60.464 . . 1 . . . . . . . . 5461 1 413 . 1 1 44 44 THR HA H 1 4.799 . . 1 . . . . . . . . 5461 1 414 . 1 1 44 44 THR CB C 13 72.012 . . 1 . . . . . . . . 5461 1 415 . 1 1 44 44 THR HB H 1 4.369 . . 1 . . . . . . . . 5461 1 416 . 1 1 44 44 THR CG2 C 13 21.694 . . 1 . . . . . . . . 5461 1 417 . 1 1 44 44 THR HG21 H 1 1.125 . . 1 . . . . . . . . 5461 1 418 . 1 1 44 44 THR HG22 H 1 1.125 . . 1 . . . . . . . . 5461 1 419 . 1 1 44 44 THR HG23 H 1 1.125 . . 1 . . . . . . . . 5461 1 420 . 1 1 45 45 TYR N N 15 123.005 . . 1 . . . . . . . . 5461 1 421 . 1 1 45 45 TYR H H 1 9.675 . . 1 . . . . . . . . 5461 1 422 . 1 1 45 45 TYR CA C 13 58.509 . . 1 . . . . . . . . 5461 1 423 . 1 1 45 45 TYR HA H 1 5.413 . . 1 . . . . . . . . 5461 1 424 . 1 1 45 45 TYR CB C 13 43.462 . . 1 . . . . . . . . 5461 1 425 . 1 1 45 45 TYR HB3 H 1 3.122 . . 2 . . . . . . . . 5461 1 426 . 1 1 45 45 TYR HB2 H 1 2.681 . . 2 . . . . . . . . 5461 1 427 . 1 1 45 45 TYR CD1 C 13 130.469 . . 2 . . . . . . . . 5461 1 428 . 1 1 45 45 TYR HD1 H 1 7.126 . . 2 . . . . . . . . 5461 1 429 . 1 1 45 45 TYR CE1 C 13 115.029 . . 2 . . . . . . . . 5461 1 430 . 1 1 45 45 TYR HE1 H 1 6.808 . . 2 . . . . . . . . 5461 1 431 . 1 1 45 45 TYR HD2 H 1 7.120 . . 2 . . . . . . . . 5461 1 432 . 1 1 46 46 THR N N 15 118.968 . . 1 . . . . . . . . 5461 1 433 . 1 1 46 46 THR H H 1 9.378 . . 1 . . . . . . . . 5461 1 434 . 1 1 46 46 THR CA C 13 61.937 . . 1 . . . . . . . . 5461 1 435 . 1 1 46 46 THR HA H 1 5.148 . . 1 . . . . . . . . 5461 1 436 . 1 1 46 46 THR CB C 13 73.067 . . 1 . . . . . . . . 5461 1 437 . 1 1 46 46 THR HB H 1 3.680 . . 1 . . . . . . . . 5461 1 438 . 1 1 46 46 THR CG2 C 13 23.469 . . 1 . . . . . . . . 5461 1 439 . 1 1 46 46 THR HG21 H 1 1.241 . . 1 . . . . . . . . 5461 1 440 . 1 1 46 46 THR HG22 H 1 1.241 . . 1 . . . . . . . . 5461 1 441 . 1 1 46 46 THR HG23 H 1 1.241 . . 1 . . . . . . . . 5461 1 442 . 1 1 47 47 VAL N N 15 126.812 . . 1 . . . . . . . . 5461 1 443 . 1 1 47 47 VAL H H 1 9.513 . . 1 . . . . . . . . 5461 1 444 . 1 1 47 47 VAL CA C 13 61.078 . . 1 . . . . . . . . 5461 1 445 . 1 1 47 47 VAL HA H 1 5.063 . . 1 . . . . . . . . 5461 1 446 . 1 1 47 47 VAL CB C 13 33.811 . . 1 . . . . . . . . 5461 1 447 . 1 1 47 47 VAL HB H 1 2.265 . . 1 . . . . . . . . 5461 1 448 . 1 1 47 47 VAL HG21 H 1 0.929 . . 4 . . . . . . . . 5461 1 449 . 1 1 47 47 VAL HG22 H 1 0.929 . . 4 . . . . . . . . 5461 1 450 . 1 1 47 47 VAL HG23 H 1 0.929 . . 4 . . . . . . . . 5461 1 451 . 1 1 47 47 VAL CG1 C 13 21.877 . . 2 . . . . . . . . 5461 1 452 . 1 1 47 47 VAL HG11 H 1 0.924 . . 4 . . . . . . . . 5461 1 453 . 1 1 47 47 VAL HG12 H 1 0.924 . . 4 . . . . . . . . 5461 1 454 . 1 1 47 47 VAL HG13 H 1 0.924 . . 4 . . . . . . . . 5461 1 455 . 1 1 48 48 SER N N 15 126.735 . . 1 . . . . . . . . 5461 1 456 . 1 1 48 48 SER H H 1 9.129 . . 1 . . . . . . . . 5461 1 457 . 1 1 48 48 SER CA C 13 58.617 . . 1 . . . . . . . . 5461 1 458 . 1 1 48 48 SER HA H 1 5.668 . . 1 . . . . . . . . 5461 1 459 . 1 1 48 48 SER CB C 13 65.790 . . 1 . . . . . . . . 5461 1 460 . 1 1 48 48 SER HB3 H 1 3.618 . . 2 . . . . . . . . 5461 1 461 . 1 1 48 48 SER HB2 H 1 3.451 . . 2 . . . . . . . . 5461 1 462 . 1 1 49 49 VAL N N 15 123.125 . . 1 . . . . . . . . 5461 1 463 . 1 1 49 49 VAL H H 1 9.103 . . 1 . . . . . . . . 5461 1 464 . 1 1 49 49 VAL CA C 13 59.505 . . 1 . . . . . . . . 5461 1 465 . 1 1 49 49 VAL HA H 1 5.545 . . 1 . . . . . . . . 5461 1 466 . 1 1 49 49 VAL CB C 13 36.539 . . 1 . . . . . . . . 5461 1 467 . 1 1 49 49 VAL HB H 1 1.858 . . 1 . . . . . . . . 5461 1 468 . 1 1 49 49 VAL CG2 C 13 19.772 . . 2 . . . . . . . . 5461 1 469 . 1 1 49 49 VAL HG21 H 1 0.950 . . 4 . . . . . . . . 5461 1 470 . 1 1 49 49 VAL HG22 H 1 0.950 . . 4 . . . . . . . . 5461 1 471 . 1 1 49 49 VAL HG23 H 1 0.950 . . 4 . . . . . . . . 5461 1 472 . 1 1 49 49 VAL CG1 C 13 22.681 . . 2 . . . . . . . . 5461 1 473 . 1 1 49 49 VAL HG11 H 1 0.964 . . 4 . . . . . . . . 5461 1 474 . 1 1 49 49 VAL HG12 H 1 0.964 . . 4 . . . . . . . . 5461 1 475 . 1 1 49 49 VAL HG13 H 1 0.964 . . 4 . . . . . . . . 5461 1 476 . 1 1 50 50 PHE N N 15 129.084 . . 1 . . . . . . . . 5461 1 477 . 1 1 50 50 PHE H H 1 9.087 . . 1 . . . . . . . . 5461 1 478 . 1 1 50 50 PHE CA C 13 57.132 . . 1 . . . . . . . . 5461 1 479 . 1 1 50 50 PHE HA H 1 5.085 . . 1 . . . . . . . . 5461 1 480 . 1 1 50 50 PHE CB C 13 42.294 . . 1 . . . . . . . . 5461 1 481 . 1 1 50 50 PHE HB3 H 1 3.422 . . 2 . . . . . . . . 5461 1 482 . 1 1 50 50 PHE HB2 H 1 2.979 . . 2 . . . . . . . . 5461 1 483 . 1 1 50 50 PHE HD1 H 1 7.064 . . 2 . . . . . . . . 5461 1 484 . 1 1 50 50 PHE HE1 H 1 7.151 . . 2 . . . . . . . . 5461 1 485 . 1 1 50 50 PHE HZ H 1 7.299 . . 1 . . . . . . . . 5461 1 486 . 1 1 51 51 THR N N 15 122.526 . . 1 . . . . . . . . 5461 1 487 . 1 1 51 51 THR H H 1 8.526 . . 1 . . . . . . . . 5461 1 488 . 1 1 51 51 THR CA C 13 59.891 . . 1 . . . . . . . . 5461 1 489 . 1 1 51 51 THR HA H 1 4.942 . . 1 . . . . . . . . 5461 1 490 . 1 1 51 51 THR CB C 13 71.031 . . 1 . . . . . . . . 5461 1 491 . 1 1 51 51 THR HB H 1 3.951 . . 1 . . . . . . . . 5461 1 492 . 1 1 51 51 THR CG2 C 13 19.177 . . 1 . . . . . . . . 5461 1 493 . 1 1 51 51 THR HG21 H 1 1.061 . . 1 . . . . . . . . 5461 1 494 . 1 1 51 51 THR HG22 H 1 1.061 . . 1 . . . . . . . . 5461 1 495 . 1 1 51 51 THR HG23 H 1 1.061 . . 1 . . . . . . . . 5461 1 496 . 1 1 52 52 LYS N N 15 130.998 . . 1 . . . . . . . . 5461 1 497 . 1 1 52 52 LYS H H 1 10.254 . . 1 . . . . . . . . 5461 1 498 . 1 1 52 52 LYS CA C 13 56.308 . . 1 . . . . . . . . 5461 1 499 . 1 1 52 52 LYS HA H 1 4.608 . . 1 . . . . . . . . 5461 1 500 . 1 1 52 52 LYS CB C 13 32.590 . . 1 . . . . . . . . 5461 1 501 . 1 1 52 52 LYS HB2 H 1 1.974 . . 2 . . . . . . . . 5461 1 502 . 1 1 52 52 LYS CE C 13 42.229 . . 1 . . . . . . . . 5461 1 503 . 1 1 52 52 LYS HE2 H 1 3.149 . . 2 . . . . . . . . 5461 1 504 . 1 1 53 53 ALA N N 15 123.289 . . 1 . . . . . . . . 5461 1 505 . 1 1 53 53 ALA H H 1 8.804 . . 1 . . . . . . . . 5461 1 506 . 1 1 53 53 ALA CA C 13 53.454 . . 1 . . . . . . . . 5461 1 507 . 1 1 53 53 ALA HA H 1 4.137 . . 1 . . . . . . . . 5461 1 508 . 1 1 53 53 ALA CB C 13 20.281 . . 1 . . . . . . . . 5461 1 509 . 1 1 53 53 ALA HB1 H 1 1.418 . . 1 . . . . . . . . 5461 1 510 . 1 1 53 53 ALA HB2 H 1 1.418 . . 1 . . . . . . . . 5461 1 511 . 1 1 53 53 ALA HB3 H 1 1.418 . . 1 . . . . . . . . 5461 1 512 . 1 1 54 54 ILE N N 15 122.495 . . 1 . . . . . . . . 5461 1 513 . 1 1 54 54 ILE H H 1 8.887 . . 1 . . . . . . . . 5461 1 514 . 1 1 54 54 ILE CA C 13 59.849 . . 1 . . . . . . . . 5461 1 515 . 1 1 54 54 ILE HA H 1 4.175 . . 1 . . . . . . . . 5461 1 516 . 1 1 54 54 ILE CB C 13 36.255 . . 1 . . . . . . . . 5461 1 517 . 1 1 54 54 ILE HB H 1 2.054 . . 1 . . . . . . . . 5461 1 518 . 1 1 54 54 ILE CG1 C 13 26.688 . . 2 . . . . . . . . 5461 1 519 . 1 1 54 54 ILE HG13 H 1 1.055 . . 9 . . . . . . . . 5461 1 520 . 1 1 54 54 ILE HG12 H 1 1.307 . . 9 . . . . . . . . 5461 1 521 . 1 1 54 54 ILE CD1 C 13 12.443 . . 1 . . . . . . . . 5461 1 522 . 1 1 54 54 ILE HD11 H 1 0.822 . . 1 . . . . . . . . 5461 1 523 . 1 1 54 54 ILE HD12 H 1 0.822 . . 1 . . . . . . . . 5461 1 524 . 1 1 54 54 ILE HD13 H 1 0.822 . . 1 . . . . . . . . 5461 1 525 . 1 1 54 54 ILE CG2 C 13 18.158 . . 2 . . . . . . . . 5461 1 526 . 1 1 54 54 ILE HG21 H 1 0.869 . . 4 . . . . . . . . 5461 1 527 . 1 1 54 54 ILE HG22 H 1 0.869 . . 4 . . . . . . . . 5461 1 528 . 1 1 54 54 ILE HG23 H 1 0.869 . . 4 . . . . . . . . 5461 1 529 . 1 1 55 55 ILE N N 15 127.429 . . 1 . . . . . . . . 5461 1 530 . 1 1 55 55 ILE H H 1 8.224 . . 1 . . . . . . . . 5461 1 531 . 1 1 55 55 ILE CA C 13 64.450 . . 1 . . . . . . . . 5461 1 532 . 1 1 55 55 ILE HA H 1 3.815 . . 1 . . . . . . . . 5461 1 533 . 1 1 55 55 ILE CB C 13 37.994 . . 1 . . . . . . . . 5461 1 534 . 1 1 55 55 ILE HB H 1 1.920 . . 1 . . . . . . . . 5461 1 535 . 1 1 55 55 ILE HG13 H 1 1.342 . . 9 . . . . . . . . 5461 1 536 . 1 1 55 55 ILE HG12 H 1 1.558 . . 9 . . . . . . . . 5461 1 537 . 1 1 55 55 ILE CD1 C 13 13.149 . . 1 . . . . . . . . 5461 1 538 . 1 1 55 55 ILE HD11 H 1 0.922 . . 1 . . . . . . . . 5461 1 539 . 1 1 55 55 ILE HD12 H 1 0.922 . . 1 . . . . . . . . 5461 1 540 . 1 1 55 55 ILE HD13 H 1 0.922 . . 1 . . . . . . . . 5461 1 541 . 1 1 55 55 ILE CG2 C 13 17.443 . . 2 . . . . . . . . 5461 1 542 . 1 1 55 55 ILE HG21 H 1 0.970 . . 4 . . . . . . . . 5461 1 543 . 1 1 55 55 ILE HG22 H 1 0.970 . . 4 . . . . . . . . 5461 1 544 . 1 1 55 55 ILE HG23 H 1 0.970 . . 4 . . . . . . . . 5461 1 545 . 1 1 56 56 SER N N 15 112.540 . . 1 . . . . . . . . 5461 1 546 . 1 1 56 56 SER H H 1 7.786 . . 1 . . . . . . . . 5461 1 547 . 1 1 56 56 SER CA C 13 59.075 . . 1 . . . . . . . . 5461 1 548 . 1 1 56 56 SER HA H 1 4.930 . . 1 . . . . . . . . 5461 1 549 . 1 1 56 56 SER CB C 13 63.217 . . 1 . . . . . . . . 5461 1 550 . 1 1 56 56 SER HB2 H 1 3.964 . . 2 . . . . . . . . 5461 1 551 . 1 1 57 57 GLU N N 15 124.958 . . 1 . . . . . . . . 5461 1 552 . 1 1 57 57 GLU H H 1 7.430 . . 1 . . . . . . . . 5461 1 553 . 1 1 57 57 GLU CA C 13 55.826 . . 1 . . . . . . . . 5461 1 554 . 1 1 57 57 GLU HA H 1 4.277 . . 1 . . . . . . . . 5461 1 555 . 1 1 57 57 GLU CB C 13 30.344 . . 1 . . . . . . . . 5461 1 556 . 1 1 57 57 GLU HB3 H 1 1.711 . . 2 . . . . . . . . 5461 1 557 . 1 1 57 57 GLU HB2 H 1 1.934 . . 2 . . . . . . . . 5461 1 558 . 1 1 57 57 GLU HG2 H 1 2.139 . . 2 . . . . . . . . 5461 1 559 . 1 1 58 58 ASN N N 15 122.311 . . 1 . . . . . . . . 5461 1 560 . 1 1 58 58 ASN H H 1 8.167 . . 1 . . . . . . . . 5461 1 561 . 1 1 58 58 ASN CA C 13 49.351 . . 1 . . . . . . . . 5461 1 562 . 1 1 58 58 ASN HA H 1 5.022 . . 1 . . . . . . . . 5461 1 563 . 1 1 58 58 ASN CB C 13 40.183 . . 1 . . . . . . . . 5461 1 564 . 1 1 58 58 ASN HB3 H 1 2.789 . . 2 . . . . . . . . 5461 1 565 . 1 1 58 58 ASN HB2 H 1 2.876 . . 2 . . . . . . . . 5461 1 566 . 1 1 58 58 ASN ND2 N 15 108.929 . . 1 . . . . . . . . 5461 1 567 . 1 1 58 58 ASN HD21 H 1 7.202 . . 2 . . . . . . . . 5461 1 568 . 1 1 58 58 ASN HD22 H 1 6.516 . . 2 . . . . . . . . 5461 1 569 . 1 1 59 59 PRO CA C 13 63.889 . . 1 . . . . . . . . 5461 1 570 . 1 1 59 59 PRO HA H 1 5.015 . . 1 . . . . . . . . 5461 1 571 . 1 1 59 59 PRO CB C 13 36.629 . . 1 . . . . . . . . 5461 1 572 . 1 1 59 59 PRO HB3 H 1 1.491 . . 2 . . . . . . . . 5461 1 573 . 1 1 59 59 PRO HB2 H 1 2.111 . . 2 . . . . . . . . 5461 1 574 . 1 1 59 59 PRO CD C 13 49.693 . . 1 . . . . . . . . 5461 1 575 . 1 1 59 59 PRO HD2 H 1 3.544 . . 2 . . . . . . . . 5461 1 576 . 1 1 60 60 CYS N N 15 114.534 . . 1 . . . . . . . . 5461 1 577 . 1 1 60 60 CYS H H 1 8.313 . . 1 . . . . . . . . 5461 1 578 . 1 1 60 60 CYS CA C 13 57.016 . . 1 . . . . . . . . 5461 1 579 . 1 1 60 60 CYS HA H 1 4.616 . . 1 . . . . . . . . 5461 1 580 . 1 1 60 60 CYS CB C 13 30.184 . . 1 . . . . . . . . 5461 1 581 . 1 1 60 60 CYS HB3 H 1 2.773 . . 2 . . . . . . . . 5461 1 582 . 1 1 60 60 CYS HB2 H 1 2.938 . . 2 . . . . . . . . 5461 1 583 . 1 1 61 61 ILE N N 15 122.807 . . 1 . . . . . . . . 5461 1 584 . 1 1 61 61 ILE H H 1 8.303 . . 1 . . . . . . . . 5461 1 585 . 1 1 61 61 ILE CA C 13 57.701 . . 1 . . . . . . . . 5461 1 586 . 1 1 61 61 ILE HA H 1 4.957 . . 1 . . . . . . . . 5461 1 587 . 1 1 61 61 ILE CB C 13 37.389 . . 1 . . . . . . . . 5461 1 588 . 1 1 61 61 ILE HB H 1 1.851 . . 1 . . . . . . . . 5461 1 589 . 1 1 61 61 ILE HG13 H 1 1.437 . . 9 . . . . . . . . 5461 1 590 . 1 1 61 61 ILE HG12 H 1 1.583 . . 9 . . . . . . . . 5461 1 591 . 1 1 61 61 ILE CD1 C 13 13.943 . . 1 . . . . . . . . 5461 1 592 . 1 1 61 61 ILE HD11 H 1 0.999 . . 1 . . . . . . . . 5461 1 593 . 1 1 61 61 ILE HD12 H 1 0.999 . . 1 . . . . . . . . 5461 1 594 . 1 1 61 61 ILE HD13 H 1 0.999 . . 1 . . . . . . . . 5461 1 595 . 1 1 61 61 ILE CG2 C 13 19.356 . . 2 . . . . . . . . 5461 1 596 . 1 1 61 61 ILE HG21 H 1 0.405 . . 4 . . . . . . . . 5461 1 597 . 1 1 61 61 ILE HG22 H 1 0.405 . . 4 . . . . . . . . 5461 1 598 . 1 1 61 61 ILE HG23 H 1 0.405 . . 4 . . . . . . . . 5461 1 599 . 1 1 62 62 LYS N N 15 126.558 . . 1 . . . . . . . . 5461 1 600 . 1 1 62 62 LYS H H 1 8.743 . . 1 . . . . . . . . 5461 1 601 . 1 1 62 62 LYS CA C 13 52.743 . . 1 . . . . . . . . 5461 1 602 . 1 1 62 62 LYS HA H 1 4.359 . . 1 . . . . . . . . 5461 1 603 . 1 1 62 62 LYS CB C 13 34.894 . . 1 . . . . . . . . 5461 1 604 . 1 1 62 62 LYS HB3 H 1 1.255 . . 2 . . . . . . . . 5461 1 605 . 1 1 62 62 LYS HB2 H 1 1.492 . . 2 . . . . . . . . 5461 1 606 . 1 1 62 62 LYS CG C 13 24.619 . . 1 . . . . . . . . 5461 1 607 . 1 1 62 62 LYS HG2 H 1 1.233 . . 2 . . . . . . . . 5461 1 608 . 1 1 62 62 LYS CD C 13 28.414 . . 1 . . . . . . . . 5461 1 609 . 1 1 62 62 LYS HD2 H 1 1.594 . . 2 . . . . . . . . 5461 1 610 . 1 1 62 62 LYS CE C 13 42.078 . . 1 . . . . . . . . 5461 1 611 . 1 1 62 62 LYS HE2 H 1 2.803 . . 2 . . . . . . . . 5461 1 612 . 1 1 63 63 HIS N N 15 121.558 . . 1 . . . . . . . . 5461 1 613 . 1 1 63 63 HIS H H 1 8.248 . . 1 . . . . . . . . 5461 1 614 . 1 1 63 63 HIS CA C 13 54.472 . . 1 . . . . . . . . 5461 1 615 . 1 1 63 63 HIS HA H 1 5.365 . . 1 . . . . . . . . 5461 1 616 . 1 1 63 63 HIS CB C 13 32.771 . . 1 . . . . . . . . 5461 1 617 . 1 1 63 63 HIS HB3 H 1 2.552 . . 2 . . . . . . . . 5461 1 618 . 1 1 63 63 HIS HB2 H 1 2.825 . . 2 . . . . . . . . 5461 1 619 . 1 1 63 63 HIS CD2 C 13 117.805 . . 1 . . . . . . . . 5461 1 620 . 1 1 63 63 HIS HD2 H 1 7.082 . . 2 . . . . . . . . 5461 1 621 . 1 1 63 63 HIS CE1 C 13 134.654 . . 1 . . . . . . . . 5461 1 622 . 1 1 63 63 HIS HE1 H 1 7.313 . . 2 . . . . . . . . 5461 1 623 . 1 1 64 64 TYR N N 15 124.018 . . 1 . . . . . . . . 5461 1 624 . 1 1 64 64 TYR H H 1 9.835 . . 1 . . . . . . . . 5461 1 625 . 1 1 64 64 TYR CA C 13 56.542 . . 1 . . . . . . . . 5461 1 626 . 1 1 64 64 TYR HA H 1 4.839 . . 1 . . . . . . . . 5461 1 627 . 1 1 64 64 TYR CB C 13 40.569 . . 1 . . . . . . . . 5461 1 628 . 1 1 64 64 TYR HB3 H 1 2.828 . . 2 . . . . . . . . 5461 1 629 . 1 1 64 64 TYR HB2 H 1 2.993 . . 2 . . . . . . . . 5461 1 630 . 1 1 64 64 TYR CD1 C 13 130.484 . . 2 . . . . . . . . 5461 1 631 . 1 1 64 64 TYR HD1 H 1 7.062 . . 2 . . . . . . . . 5461 1 632 . 1 1 64 64 TYR CE1 C 13 115.195 . . 2 . . . . . . . . 5461 1 633 . 1 1 64 64 TYR HE1 H 1 6.706 . . 2 . . . . . . . . 5461 1 634 . 1 1 64 64 TYR HE2 H 1 6.697 . . 2 . . . . . . . . 5461 1 635 . 1 1 65 65 HIS N N 15 126.041 . . 1 . . . . . . . . 5461 1 636 . 1 1 65 65 HIS H H 1 9.125 . . 1 . . . . . . . . 5461 1 637 . 1 1 65 65 HIS CA C 13 57.088 . . 1 . . . . . . . . 5461 1 638 . 1 1 65 65 HIS HA H 1 4.923 . . 1 . . . . . . . . 5461 1 639 . 1 1 65 65 HIS CB C 13 30.698 . . 1 . . . . . . . . 5461 1 640 . 1 1 65 65 HIS HB2 H 1 3.080 . . 2 . . . . . . . . 5461 1 641 . 1 1 65 65 HIS CD2 C 13 116.886 . . 1 . . . . . . . . 5461 1 642 . 1 1 65 65 HIS HD2 H 1 7.294 . . 2 . . . . . . . . 5461 1 643 . 1 1 65 65 HIS CE1 C 13 135.222 . . 1 . . . . . . . . 5461 1 644 . 1 1 65 65 HIS HE1 H 1 7.894 . . 2 . . . . . . . . 5461 1 645 . 1 1 66 66 ILE N N 15 125.827 . . 1 . . . . . . . . 5461 1 646 . 1 1 66 66 ILE H H 1 8.856 . . 1 . . . . . . . . 5461 1 647 . 1 1 66 66 ILE CA C 13 63.175 . . 1 . . . . . . . . 5461 1 648 . 1 1 66 66 ILE HA H 1 4.067 . . 1 . . . . . . . . 5461 1 649 . 1 1 66 66 ILE CB C 13 36.248 . . 1 . . . . . . . . 5461 1 650 . 1 1 66 66 ILE HB H 1 2.258 . . 1 . . . . . . . . 5461 1 651 . 1 1 66 66 ILE CG1 C 13 28.419 . . 2 . . . . . . . . 5461 1 652 . 1 1 66 66 ILE HG13 H 1 0.783 . . 9 . . . . . . . . 5461 1 653 . 1 1 66 66 ILE HG12 H 1 1.787 . . 9 . . . . . . . . 5461 1 654 . 1 1 66 66 ILE CD1 C 13 13.930 . . 1 . . . . . . . . 5461 1 655 . 1 1 66 66 ILE HD11 H 1 0.803 . . 1 . . . . . . . . 5461 1 656 . 1 1 66 66 ILE HD12 H 1 0.803 . . 1 . . . . . . . . 5461 1 657 . 1 1 66 66 ILE HD13 H 1 0.803 . . 1 . . . . . . . . 5461 1 658 . 1 1 66 66 ILE CG2 C 13 18.733 . . 2 . . . . . . . . 5461 1 659 . 1 1 66 66 ILE HG21 H 1 0.997 . . 4 . . . . . . . . 5461 1 660 . 1 1 66 66 ILE HG22 H 1 0.997 . . 4 . . . . . . . . 5461 1 661 . 1 1 66 66 ILE HG23 H 1 0.997 . . 4 . . . . . . . . 5461 1 662 . 1 1 67 67 LYS N N 15 132.536 . . 1 . . . . . . . . 5461 1 663 . 1 1 67 67 LYS H H 1 8.802 . . 1 . . . . . . . . 5461 1 664 . 1 1 67 67 LYS CA C 13 55.369 . . 1 . . . . . . . . 5461 1 665 . 1 1 67 67 LYS HA H 1 4.291 . . 1 . . . . . . . . 5461 1 666 . 1 1 67 67 LYS CB C 13 32.561 . . 1 . . . . . . . . 5461 1 667 . 1 1 67 67 LYS HB3 H 1 0.295 . . 2 . . . . . . . . 5461 1 668 . 1 1 67 67 LYS HB2 H 1 1.329 . . 2 . . . . . . . . 5461 1 669 . 1 1 67 67 LYS CG C 13 25.685 . . 1 . . . . . . . . 5461 1 670 . 1 1 67 67 LYS HG2 H 1 1.360 . . 2 . . . . . . . . 5461 1 671 . 1 1 67 67 LYS CD C 13 28.968 . . 1 . . . . . . . . 5461 1 672 . 1 1 67 67 LYS HD2 H 1 1.687 . . 2 . . . . . . . . 5461 1 673 . 1 1 67 67 LYS CE C 13 42.687 . . 1 . . . . . . . . 5461 1 674 . 1 1 67 67 LYS HE2 H 1 3.125 . . 2 . . . . . . . . 5461 1 675 . 1 1 68 68 GLU N N 15 116.557 . . 1 . . . . . . . . 5461 1 676 . 1 1 68 68 GLU H H 1 8.013 . . 1 . . . . . . . . 5461 1 677 . 1 1 68 68 GLU CA C 13 53.138 . . 1 . . . . . . . . 5461 1 678 . 1 1 68 68 GLU HA H 1 5.464 . . 1 . . . . . . . . 5461 1 679 . 1 1 68 68 GLU CB C 13 33.146 . . 1 . . . . . . . . 5461 1 680 . 1 1 68 68 GLU HB2 H 1 1.932 . . 2 . . . . . . . . 5461 1 681 . 1 1 68 68 GLU CG C 13 36.447 . . 1 . . . . . . . . 5461 1 682 . 1 1 68 68 GLU HG3 H 1 2.263 . . 2 . . . . . . . . 5461 1 683 . 1 1 68 68 GLU HG2 H 1 2.361 . . 2 . . . . . . . . 5461 1 684 . 1 1 69 69 THR N N 15 114.050 . . 1 . . . . . . . . 5461 1 685 . 1 1 69 69 THR H H 1 8.686 . . 1 . . . . . . . . 5461 1 686 . 1 1 69 69 THR CA C 13 60.528 . . 1 . . . . . . . . 5461 1 687 . 1 1 69 69 THR HA H 1 4.683 . . 1 . . . . . . . . 5461 1 688 . 1 1 69 69 THR CB C 13 70.343 . . 1 . . . . . . . . 5461 1 689 . 1 1 69 69 THR HB H 1 4.595 . . 1 . . . . . . . . 5461 1 690 . 1 1 69 69 THR CG2 C 13 23.361 . . 1 . . . . . . . . 5461 1 691 . 1 1 69 69 THR HG21 H 1 1.229 . . 1 . . . . . . . . 5461 1 692 . 1 1 69 69 THR HG22 H 1 1.229 . . 1 . . . . . . . . 5461 1 693 . 1 1 69 69 THR HG23 H 1 1.229 . . 1 . . . . . . . . 5461 1 694 . 1 1 70 70 ASN N N 15 115.729 . . 1 . . . . . . . . 5461 1 695 . 1 1 70 70 ASN H H 1 8.468 . . 1 . . . . . . . . 5461 1 696 . 1 1 70 70 ASN CA C 13 52.565 . . 1 . . . . . . . . 5461 1 697 . 1 1 70 70 ASN HA H 1 4.978 . . 1 . . . . . . . . 5461 1 698 . 1 1 70 70 ASN CB C 13 38.257 . . 1 . . . . . . . . 5461 1 699 . 1 1 70 70 ASN HB3 H 1 2.789 . . 2 . . . . . . . . 5461 1 700 . 1 1 70 70 ASN HB2 H 1 2.978 . . 2 . . . . . . . . 5461 1 701 . 1 1 70 70 ASN ND2 N 15 113.133 . . 1 . . . . . . . . 5461 1 702 . 1 1 70 70 ASN HD21 H 1 7.598 . . 2 . . . . . . . . 5461 1 703 . 1 1 70 70 ASN HD22 H 1 6.929 . . 2 . . . . . . . . 5461 1 704 . 1 1 71 71 ASP N N 15 117.886 . . 1 . . . . . . . . 5461 1 705 . 1 1 71 71 ASP H H 1 7.261 . . 1 . . . . . . . . 5461 1 706 . 1 1 71 71 ASP CA C 13 54.596 . . 1 . . . . . . . . 5461 1 707 . 1 1 71 71 ASP HA H 1 4.479 . . 1 . . . . . . . . 5461 1 708 . 1 1 71 71 ASP CB C 13 44.135 . . 1 . . . . . . . . 5461 1 709 . 1 1 71 71 ASP HB3 H 1 2.726 . . 2 . . . . . . . . 5461 1 710 . 1 1 71 71 ASP HB2 H 1 2.371 . . 2 . . . . . . . . 5461 1 711 . 1 1 72 72 SER N N 15 113.722 . . 1 . . . . . . . . 5461 1 712 . 1 1 72 72 SER H H 1 8.230 . . 1 . . . . . . . . 5461 1 713 . 1 1 72 72 SER CA C 13 54.453 . . 1 . . . . . . . . 5461 1 714 . 1 1 72 72 SER HA H 1 4.713 . . 1 . . . . . . . . 5461 1 715 . 1 1 72 72 SER CB C 13 64.233 . . 1 . . . . . . . . 5461 1 716 . 1 1 72 72 SER HB3 H 1 3.803 . . 2 . . . . . . . . 5461 1 717 . 1 1 72 72 SER HB2 H 1 3.645 . . 2 . . . . . . . . 5461 1 718 . 1 1 73 73 PRO CA C 13 63.017 . . 1 . . . . . . . . 5461 1 719 . 1 1 73 73 PRO HA H 1 4.826 . . 1 . . . . . . . . 5461 1 720 . 1 1 73 73 PRO CB C 13 34.791 . . 1 . . . . . . . . 5461 1 721 . 1 1 73 73 PRO HB3 H 1 2.158 . . 2 . . . . . . . . 5461 1 722 . 1 1 73 73 PRO HB2 H 1 2.494 . . 2 . . . . . . . . 5461 1 723 . 1 1 73 73 PRO CG C 13 25.420 . . 1 . . . . . . . . 5461 1 724 . 1 1 73 73 PRO HG3 H 1 1.903 . . 2 . . . . . . . . 5461 1 725 . 1 1 73 73 PRO HG2 H 1 1.969 . . 2 . . . . . . . . 5461 1 726 . 1 1 73 73 PRO CD C 13 50.443 . . 1 . . . . . . . . 5461 1 727 . 1 1 73 73 PRO HD3 H 1 3.526 . . 2 . . . . . . . . 5461 1 728 . 1 1 73 73 PRO HD2 H 1 3.642 . . 2 . . . . . . . . 5461 1 729 . 1 1 74 74 LYS N N 15 120.087 . . 1 . . . . . . . . 5461 1 730 . 1 1 74 74 LYS H H 1 8.196 . . 1 . . . . . . . . 5461 1 731 . 1 1 74 74 LYS CA C 13 58.195 . . 1 . . . . . . . . 5461 1 732 . 1 1 74 74 LYS HA H 1 3.701 . . 1 . . . . . . . . 5461 1 733 . 1 1 74 74 LYS CB C 13 33.384 . . 1 . . . . . . . . 5461 1 734 . 1 1 74 74 LYS HB2 H 1 1.733 . . 2 . . . . . . . . 5461 1 735 . 1 1 74 74 LYS CG C 13 24.708 . . 1 . . . . . . . . 5461 1 736 . 1 1 74 74 LYS HG3 H 1 1.623 . . 2 . . . . . . . . 5461 1 737 . 1 1 74 74 LYS HG2 H 1 1.385 . . 2 . . . . . . . . 5461 1 738 . 1 1 74 74 LYS CD C 13 29.672 . . 1 . . . . . . . . 5461 1 739 . 1 1 74 74 LYS HD2 H 1 1.715 . . 2 . . . . . . . . 5461 1 740 . 1 1 74 74 LYS CE C 13 42.612 . . 1 . . . . . . . . 5461 1 741 . 1 1 74 74 LYS HE2 H 1 3.095 . . 2 . . . . . . . . 5461 1 742 . 1 1 75 75 ARG N N 15 120.291 . . 1 . . . . . . . . 5461 1 743 . 1 1 75 75 ARG H H 1 7.415 . . 1 . . . . . . . . 5461 1 744 . 1 1 75 75 ARG CA C 13 54.648 . . 1 . . . . . . . . 5461 1 745 . 1 1 75 75 ARG HA H 1 4.640 . . 1 . . . . . . . . 5461 1 746 . 1 1 75 75 ARG CB C 13 33.404 . . 1 . . . . . . . . 5461 1 747 . 1 1 75 75 ARG HB3 H 1 1.533 . . 2 . . . . . . . . 5461 1 748 . 1 1 75 75 ARG HB2 H 1 1.971 . . 2 . . . . . . . . 5461 1 749 . 1 1 75 75 ARG CG C 13 28.693 . . 1 . . . . . . . . 5461 1 750 . 1 1 75 75 ARG HG2 H 1 1.713 . . 2 . . . . . . . . 5461 1 751 . 1 1 75 75 ARG CD C 13 43.923 . . 1 . . . . . . . . 5461 1 752 . 1 1 75 75 ARG HD2 H 1 3.047 . . 2 . . . . . . . . 5461 1 753 . 1 1 75 75 ARG NE N 15 121.485 . . 1 . . . . . . . . 5461 1 754 . 1 1 75 75 ARG HE H 1 6.947 . . 1 . . . . . . . . 5461 1 755 . 1 1 76 76 TYR N N 15 116.099 . . 1 . . . . . . . . 5461 1 756 . 1 1 76 76 TYR H H 1 8.933 . . 1 . . . . . . . . 5461 1 757 . 1 1 76 76 TYR CA C 13 57.629 . . 1 . . . . . . . . 5461 1 758 . 1 1 76 76 TYR HA H 1 5.881 . . 1 . . . . . . . . 5461 1 759 . 1 1 76 76 TYR CB C 13 43.727 . . 1 . . . . . . . . 5461 1 760 . 1 1 76 76 TYR HB3 H 1 2.875 . . 2 . . . . . . . . 5461 1 761 . 1 1 76 76 TYR HB2 H 1 2.422 . . 2 . . . . . . . . 5461 1 762 . 1 1 76 76 TYR HD1 H 1 6.891 . . 2 . . . . . . . . 5461 1 763 . 1 1 76 76 TYR HE1 H 1 7.017 . . 2 . . . . . . . . 5461 1 764 . 1 1 76 76 TYR HE2 H 1 7.000 . . 2 . . . . . . . . 5461 1 765 . 1 1 76 76 TYR HD2 H 1 6.880 . . 2 . . . . . . . . 5461 1 766 . 1 1 77 77 TYR N N 15 116.974 . . 1 . . . . . . . . 5461 1 767 . 1 1 77 77 TYR H H 1 8.965 . . 1 . . . . . . . . 5461 1 768 . 1 1 77 77 TYR CA C 13 57.965 . . 1 . . . . . . . . 5461 1 769 . 1 1 77 77 TYR HA H 1 5.365 . . 1 . . . . . . . . 5461 1 770 . 1 1 77 77 TYR CB C 13 41.488 . . 1 . . . . . . . . 5461 1 771 . 1 1 77 77 TYR HB3 H 1 3.272 . . 2 . . . . . . . . 5461 1 772 . 1 1 77 77 TYR HB2 H 1 3.140 . . 2 . . . . . . . . 5461 1 773 . 1 1 77 77 TYR CD1 C 13 130.499 . . 2 . . . . . . . . 5461 1 774 . 1 1 77 77 TYR HD1 H 1 6.491 . . 2 . . . . . . . . 5461 1 775 . 1 1 77 77 TYR CE1 C 13 114.750 . . 2 . . . . . . . . 5461 1 776 . 1 1 77 77 TYR HE1 H 1 6.534 . . 2 . . . . . . . . 5461 1 777 . 1 1 77 77 TYR HE2 H 1 6.526 . . 2 . . . . . . . . 5461 1 778 . 1 1 77 77 TYR HD2 H 1 6.494 . . 2 . . . . . . . . 5461 1 779 . 1 1 78 78 VAL N N 15 115.356 . . 1 . . . . . . . . 5461 1 780 . 1 1 78 78 VAL H H 1 10.031 . . 1 . . . . . . . . 5461 1 781 . 1 1 78 78 VAL CA C 13 62.488 . . 1 . . . . . . . . 5461 1 782 . 1 1 78 78 VAL HA H 1 4.665 . . 1 . . . . . . . . 5461 1 783 . 1 1 78 78 VAL CB C 13 33.754 . . 1 . . . . . . . . 5461 1 784 . 1 1 78 78 VAL HB H 1 1.909 . . 1 . . . . . . . . 5461 1 785 . 1 1 78 78 VAL CG2 C 13 21.621 . . 2 . . . . . . . . 5461 1 786 . 1 1 78 78 VAL HG21 H 1 0.656 . . 4 . . . . . . . . 5461 1 787 . 1 1 78 78 VAL HG22 H 1 0.656 . . 4 . . . . . . . . 5461 1 788 . 1 1 78 78 VAL HG23 H 1 0.656 . . 4 . . . . . . . . 5461 1 789 . 1 1 78 78 VAL CG1 C 13 24.167 . . 2 . . . . . . . . 5461 1 790 . 1 1 78 78 VAL HG11 H 1 0.831 . . 4 . . . . . . . . 5461 1 791 . 1 1 78 78 VAL HG12 H 1 0.831 . . 4 . . . . . . . . 5461 1 792 . 1 1 78 78 VAL HG13 H 1 0.831 . . 4 . . . . . . . . 5461 1 793 . 1 1 79 79 ALA N N 15 129.014 . . 1 . . . . . . . . 5461 1 794 . 1 1 79 79 ALA H H 1 9.440 . . 1 . . . . . . . . 5461 1 795 . 1 1 79 79 ALA CA C 13 51.470 . . 1 . . . . . . . . 5461 1 796 . 1 1 79 79 ALA HA H 1 4.860 . . 1 . . . . . . . . 5461 1 797 . 1 1 79 79 ALA CB C 13 21.878 . . 1 . . . . . . . . 5461 1 798 . 1 1 79 79 ALA HB1 H 1 1.730 . . 1 . . . . . . . . 5461 1 799 . 1 1 79 79 ALA HB2 H 1 1.730 . . 1 . . . . . . . . 5461 1 800 . 1 1 79 79 ALA HB3 H 1 1.730 . . 1 . . . . . . . . 5461 1 801 . 1 1 80 80 GLU N N 15 122.339 . . 1 . . . . . . . . 5461 1 802 . 1 1 80 80 GLU H H 1 8.860 . . 1 . . . . . . . . 5461 1 803 . 1 1 80 80 GLU CA C 13 59.586 . . 1 . . . . . . . . 5461 1 804 . 1 1 80 80 GLU HA H 1 3.226 . . 1 . . . . . . . . 5461 1 805 . 1 1 80 80 GLU CB C 13 29.852 . . 1 . . . . . . . . 5461 1 806 . 1 1 80 80 GLU HB3 H 1 1.811 . . 2 . . . . . . . . 5461 1 807 . 1 1 80 80 GLU HB2 H 1 1.866 . . 2 . . . . . . . . 5461 1 808 . 1 1 80 80 GLU CG C 13 36.792 . . 1 . . . . . . . . 5461 1 809 . 1 1 80 80 GLU HG2 H 1 2.212 . . 2 . . . . . . . . 5461 1 810 . 1 1 81 81 LYS N N 15 114.465 . . 1 . . . . . . . . 5461 1 811 . 1 1 81 81 LYS H H 1 7.865 . . 1 . . . . . . . . 5461 1 812 . 1 1 81 81 LYS CA C 13 57.693 . . 1 . . . . . . . . 5461 1 813 . 1 1 81 81 LYS HA H 1 3.716 . . 1 . . . . . . . . 5461 1 814 . 1 1 81 81 LYS CB C 13 32.377 . . 1 . . . . . . . . 5461 1 815 . 1 1 81 81 LYS HB3 H 1 1.219 . . 2 . . . . . . . . 5461 1 816 . 1 1 81 81 LYS HB2 H 1 1.423 . . 2 . . . . . . . . 5461 1 817 . 1 1 81 81 LYS CG C 13 25.464 . . 1 . . . . . . . . 5461 1 818 . 1 1 81 81 LYS HG3 H 1 1.004 . . 2 . . . . . . . . 5461 1 819 . 1 1 81 81 LYS HG2 H 1 1.163 . . 2 . . . . . . . . 5461 1 820 . 1 1 81 81 LYS CD C 13 29.162 . . 1 . . . . . . . . 5461 1 821 . 1 1 81 81 LYS HD2 H 1 1.501 . . 2 . . . . . . . . 5461 1 822 . 1 1 81 81 LYS CE C 13 42.179 . . 1 . . . . . . . . 5461 1 823 . 1 1 81 81 LYS HE2 H 1 2.883 . . 2 . . . . . . . . 5461 1 824 . 1 1 82 82 TYR N N 15 121.755 . . 1 . . . . . . . . 5461 1 825 . 1 1 82 82 TYR H H 1 7.944 . . 1 . . . . . . . . 5461 1 826 . 1 1 82 82 TYR CA C 13 56.965 . . 1 . . . . . . . . 5461 1 827 . 1 1 82 82 TYR HA H 1 4.409 . . 1 . . . . . . . . 5461 1 828 . 1 1 82 82 TYR CB C 13 39.013 . . 1 . . . . . . . . 5461 1 829 . 1 1 82 82 TYR HB3 H 1 2.813 . . 2 . . . . . . . . 5461 1 830 . 1 1 82 82 TYR HB2 H 1 3.192 . . 2 . . . . . . . . 5461 1 831 . 1 1 82 82 TYR CD1 C 13 130.772 . . 2 . . . . . . . . 5461 1 832 . 1 1 82 82 TYR HD1 H 1 6.981 . . 2 . . . . . . . . 5461 1 833 . 1 1 82 82 TYR CE1 C 13 114.995 . . 2 . . . . . . . . 5461 1 834 . 1 1 82 82 TYR HE1 H 1 6.783 . . 2 . . . . . . . . 5461 1 835 . 1 1 82 82 TYR HE2 H 1 6.791 . . 2 . . . . . . . . 5461 1 836 . 1 1 82 82 TYR HD2 H 1 6.971 . . 2 . . . . . . . . 5461 1 837 . 1 1 83 83 VAL N N 15 121.502 . . 1 . . . . . . . . 5461 1 838 . 1 1 83 83 VAL H H 1 7.246 . . 1 . . . . . . . . 5461 1 839 . 1 1 83 83 VAL CA C 13 60.196 . . 1 . . . . . . . . 5461 1 840 . 1 1 83 83 VAL HA H 1 4.775 . . 1 . . . . . . . . 5461 1 841 . 1 1 83 83 VAL CB C 13 33.859 . . 1 . . . . . . . . 5461 1 842 . 1 1 83 83 VAL HB H 1 1.575 . . 1 . . . . . . . . 5461 1 843 . 1 1 83 83 VAL CG2 C 13 20.701 . . 2 . . . . . . . . 5461 1 844 . 1 1 83 83 VAL HG21 H 1 0.552 . . 4 . . . . . . . . 5461 1 845 . 1 1 83 83 VAL HG22 H 1 0.552 . . 4 . . . . . . . . 5461 1 846 . 1 1 83 83 VAL HG23 H 1 0.552 . . 4 . . . . . . . . 5461 1 847 . 1 1 83 83 VAL CG1 C 13 23.219 . . 2 . . . . . . . . 5461 1 848 . 1 1 83 83 VAL HG11 H 1 0.768 . . 4 . . . . . . . . 5461 1 849 . 1 1 83 83 VAL HG12 H 1 0.768 . . 4 . . . . . . . . 5461 1 850 . 1 1 83 83 VAL HG13 H 1 0.768 . . 4 . . . . . . . . 5461 1 851 . 1 1 84 84 PHE N N 15 121.856 . . 1 . . . . . . . . 5461 1 852 . 1 1 84 84 PHE H H 1 9.413 . . 1 . . . . . . . . 5461 1 853 . 1 1 84 84 PHE CA C 13 57.715 . . 1 . . . . . . . . 5461 1 854 . 1 1 84 84 PHE HA H 1 4.966 . . 1 . . . . . . . . 5461 1 855 . 1 1 84 84 PHE CB C 13 45.919 . . 1 . . . . . . . . 5461 1 856 . 1 1 84 84 PHE HB3 H 1 3.352 . . 2 . . . . . . . . 5461 1 857 . 1 1 84 84 PHE HB2 H 1 2.808 . . 2 . . . . . . . . 5461 1 858 . 1 1 84 84 PHE HD1 H 1 7.314 . . 2 . . . . . . . . 5461 1 859 . 1 1 84 84 PHE HE1 H 1 7.099 . . 2 . . . . . . . . 5461 1 860 . 1 1 84 84 PHE HZ H 1 6.143 . . 1 . . . . . . . . 5461 1 861 . 1 1 84 84 PHE HE2 H 1 7.092 . . 2 . . . . . . . . 5461 1 862 . 1 1 84 84 PHE HD2 H 1 7.304 . . 2 . . . . . . . . 5461 1 863 . 1 1 85 85 ASP N N 15 118.744 . . 1 . . . . . . . . 5461 1 864 . 1 1 85 85 ASP H H 1 9.267 . . 1 . . . . . . . . 5461 1 865 . 1 1 85 85 ASP CA C 13 56.638 . . 1 . . . . . . . . 5461 1 866 . 1 1 85 85 ASP HA H 1 4.739 . . 1 . . . . . . . . 5461 1 867 . 1 1 85 85 ASP CB C 13 41.560 . . 1 . . . . . . . . 5461 1 868 . 1 1 85 85 ASP HB3 H 1 2.982 . . 2 . . . . . . . . 5461 1 869 . 1 1 85 85 ASP HB2 H 1 2.682 . . 2 . . . . . . . . 5461 1 870 . 1 1 86 86 SER N N 15 111.099 . . 1 . . . . . . . . 5461 1 871 . 1 1 86 86 SER H H 1 7.737 . . 1 . . . . . . . . 5461 1 872 . 1 1 86 86 SER CA C 13 56.479 . . 1 . . . . . . . . 5461 1 873 . 1 1 86 86 SER HA H 1 4.890 . . 1 . . . . . . . . 5461 1 874 . 1 1 86 86 SER CB C 13 66.609 . . 1 . . . . . . . . 5461 1 875 . 1 1 86 86 SER HB2 H 1 4.005 . . 2 . . . . . . . . 5461 1 876 . 1 1 87 87 ILE N N 15 121.301 . . 1 . . . . . . . . 5461 1 877 . 1 1 87 87 ILE H H 1 9.047 . . 1 . . . . . . . . 5461 1 878 . 1 1 87 87 ILE CA C 13 66.722 . . 1 . . . . . . . . 5461 1 879 . 1 1 87 87 ILE HA H 1 3.655 . . 1 . . . . . . . . 5461 1 880 . 1 1 87 87 ILE CB C 13 35.622 . . 1 . . . . . . . . 5461 1 881 . 1 1 87 87 ILE HB H 1 1.568 . . 1 . . . . . . . . 5461 1 882 . 1 1 87 87 ILE CG1 C 13 30.687 . . 2 . . . . . . . . 5461 1 883 . 1 1 87 87 ILE HG13 H 1 0.346 . . 9 . . . . . . . . 5461 1 884 . 1 1 87 87 ILE HG12 H 1 0.648 . . 9 . . . . . . . . 5461 1 885 . 1 1 87 87 ILE CD1 C 13 14.201 . . 1 . . . . . . . . 5461 1 886 . 1 1 87 87 ILE HD11 H 1 0.559 . . 1 . . . . . . . . 5461 1 887 . 1 1 87 87 ILE HD12 H 1 0.559 . . 1 . . . . . . . . 5461 1 888 . 1 1 87 87 ILE HD13 H 1 0.559 . . 1 . . . . . . . . 5461 1 889 . 1 1 87 87 ILE CG2 C 13 17.412 . . 2 . . . . . . . . 5461 1 890 . 1 1 87 87 ILE HG21 H 1 0.579 . . 4 . . . . . . . . 5461 1 891 . 1 1 87 87 ILE HG22 H 1 0.579 . . 4 . . . . . . . . 5461 1 892 . 1 1 87 87 ILE HG23 H 1 0.579 . . 4 . . . . . . . . 5461 1 893 . 1 1 88 88 PRO CA C 13 66.747 . . 1 . . . . . . . . 5461 1 894 . 1 1 88 88 PRO HA H 1 4.022 . . 1 . . . . . . . . 5461 1 895 . 1 1 88 88 PRO CB C 13 31.062 . . 1 . . . . . . . . 5461 1 896 . 1 1 88 88 PRO HB3 H 1 1.722 . . 2 . . . . . . . . 5461 1 897 . 1 1 88 88 PRO HB2 H 1 2.133 . . 2 . . . . . . . . 5461 1 898 . 1 1 88 88 PRO CG C 13 29.443 . . 1 . . . . . . . . 5461 1 899 . 1 1 88 88 PRO HG3 H 1 1.385 . . 2 . . . . . . . . 5461 1 900 . 1 1 88 88 PRO HG2 H 1 2.260 . . 2 . . . . . . . . 5461 1 901 . 1 1 88 88 PRO CD C 13 49.443 . . 1 . . . . . . . . 5461 1 902 . 1 1 88 88 PRO HD3 H 1 3.454 . . 2 . . . . . . . . 5461 1 903 . 1 1 88 88 PRO HD2 H 1 3.725 . . 2 . . . . . . . . 5461 1 904 . 1 1 89 89 LEU N N 15 117.124 . . 1 . . . . . . . . 5461 1 905 . 1 1 89 89 LEU H H 1 7.339 . . 1 . . . . . . . . 5461 1 906 . 1 1 89 89 LEU CA C 13 58.072 . . 1 . . . . . . . . 5461 1 907 . 1 1 89 89 LEU HA H 1 4.024 . . 1 . . . . . . . . 5461 1 908 . 1 1 89 89 LEU CB C 13 42.249 . . 1 . . . . . . . . 5461 1 909 . 1 1 89 89 LEU HB3 H 1 1.601 . . 2 . . . . . . . . 5461 1 910 . 1 1 89 89 LEU HB2 H 1 1.966 . . 2 . . . . . . . . 5461 1 911 . 1 1 89 89 LEU CG C 13 27.934 . . 1 . . . . . . . . 5461 1 912 . 1 1 89 89 LEU HG H 1 1.658 . . 1 . . . . . . . . 5461 1 913 . 1 1 89 89 LEU CD1 C 13 26.112 . . 2 . . . . . . . . 5461 1 914 . 1 1 89 89 LEU HD11 H 1 1.183 . . 4 . . . . . . . . 5461 1 915 . 1 1 89 89 LEU HD12 H 1 1.183 . . 4 . . . . . . . . 5461 1 916 . 1 1 89 89 LEU HD13 H 1 1.183 . . 4 . . . . . . . . 5461 1 917 . 1 1 89 89 LEU CD2 C 13 22.747 . . 2 . . . . . . . . 5461 1 918 . 1 1 89 89 LEU HD21 H 1 1.039 . . 4 . . . . . . . . 5461 1 919 . 1 1 89 89 LEU HD22 H 1 1.039 . . 4 . . . . . . . . 5461 1 920 . 1 1 89 89 LEU HD23 H 1 1.039 . . 4 . . . . . . . . 5461 1 921 . 1 1 90 90 LEU N N 15 124.874 . . 1 . . . . . . . . 5461 1 922 . 1 1 90 90 LEU H H 1 7.264 . . 1 . . . . . . . . 5461 1 923 . 1 1 90 90 LEU CA C 13 58.120 . . 1 . . . . . . . . 5461 1 924 . 1 1 90 90 LEU HA H 1 2.714 . . 1 . . . . . . . . 5461 1 925 . 1 1 90 90 LEU CB C 13 42.918 . . 1 . . . . . . . . 5461 1 926 . 1 1 90 90 LEU HB3 H 1 1.574 . . 2 . . . . . . . . 5461 1 927 . 1 1 90 90 LEU HB2 H 1 2.194 . . 2 . . . . . . . . 5461 1 928 . 1 1 90 90 LEU CG C 13 27.192 . . 1 . . . . . . . . 5461 1 929 . 1 1 90 90 LEU HG H 1 1.887 . . 1 . . . . . . . . 5461 1 930 . 1 1 90 90 LEU CD1 C 13 28.879 . . 2 . . . . . . . . 5461 1 931 . 1 1 90 90 LEU HD11 H 1 1.250 . . 4 . . . . . . . . 5461 1 932 . 1 1 90 90 LEU HD12 H 1 1.250 . . 4 . . . . . . . . 5461 1 933 . 1 1 90 90 LEU HD13 H 1 1.250 . . 4 . . . . . . . . 5461 1 934 . 1 1 90 90 LEU CD2 C 13 25.216 . . 2 . . . . . . . . 5461 1 935 . 1 1 90 90 LEU HD21 H 1 0.703 . . 4 . . . . . . . . 5461 1 936 . 1 1 90 90 LEU HD22 H 1 0.703 . . 4 . . . . . . . . 5461 1 937 . 1 1 90 90 LEU HD23 H 1 0.703 . . 4 . . . . . . . . 5461 1 938 . 1 1 91 91 ILE N N 15 120.025 . . 1 . . . . . . . . 5461 1 939 . 1 1 91 91 ILE H H 1 8.014 . . 1 . . . . . . . . 5461 1 940 . 1 1 91 91 ILE CA C 13 61.172 . . 1 . . . . . . . . 5461 1 941 . 1 1 91 91 ILE HA H 1 3.132 . . 1 . . . . . . . . 5461 1 942 . 1 1 91 91 ILE CB C 13 34.779 . . 1 . . . . . . . . 5461 1 943 . 1 1 91 91 ILE HB H 1 1.403 . . 1 . . . . . . . . 5461 1 944 . 1 1 91 91 ILE CG1 C 13 25.211 . . 2 . . . . . . . . 5461 1 945 . 1 1 91 91 ILE HG13 H 1 -0.498 . . 9 . . . . . . . . 5461 1 946 . 1 1 91 91 ILE HG12 H 1 1.050 . . 9 . . . . . . . . 5461 1 947 . 1 1 91 91 ILE CD1 C 13 8.432 . . 1 . . . . . . . . 5461 1 948 . 1 1 91 91 ILE HD11 H 1 -0.073 . . 1 . . . . . . . . 5461 1 949 . 1 1 91 91 ILE HD12 H 1 -0.073 . . 1 . . . . . . . . 5461 1 950 . 1 1 91 91 ILE HD13 H 1 -0.073 . . 1 . . . . . . . . 5461 1 951 . 1 1 91 91 ILE CG2 C 13 16.236 . . 2 . . . . . . . . 5461 1 952 . 1 1 91 91 ILE HG21 H 1 -0.290 . . 4 . . . . . . . . 5461 1 953 . 1 1 91 91 ILE HG22 H 1 -0.290 . . 4 . . . . . . . . 5461 1 954 . 1 1 91 91 ILE HG23 H 1 -0.290 . . 4 . . . . . . . . 5461 1 955 . 1 1 92 92 GLN N N 15 117.513 . . 1 . . . . . . . . 5461 1 956 . 1 1 92 92 GLN H H 1 7.880 . . 1 . . . . . . . . 5461 1 957 . 1 1 92 92 GLN CA C 13 59.012 . . 1 . . . . . . . . 5461 1 958 . 1 1 92 92 GLN HA H 1 4.122 . . 1 . . . . . . . . 5461 1 959 . 1 1 92 92 GLN CB C 13 28.997 . . 1 . . . . . . . . 5461 1 960 . 1 1 92 92 GLN HB3 H 1 2.114 . . 2 . . . . . . . . 5461 1 961 . 1 1 92 92 GLN HB2 H 1 2.176 . . 2 . . . . . . . . 5461 1 962 . 1 1 92 92 GLN CG C 13 34.619 . . 1 . . . . . . . . 5461 1 963 . 1 1 92 92 GLN HG3 H 1 2.442 . . 2 . . . . . . . . 5461 1 964 . 1 1 92 92 GLN HG2 H 1 2.518 . . 2 . . . . . . . . 5461 1 965 . 1 1 92 92 GLN NE2 N 15 111.556 . . 1 . . . . . . . . 5461 1 966 . 1 1 92 92 GLN HE21 H 1 7.489 . . 2 . . . . . . . . 5461 1 967 . 1 1 92 92 GLN HE22 H 1 6.889 . . 2 . . . . . . . . 5461 1 968 . 1 1 93 93 TYR N N 15 119.438 . . 1 . . . . . . . . 5461 1 969 . 1 1 93 93 TYR H H 1 7.684 . . 1 . . . . . . . . 5461 1 970 . 1 1 93 93 TYR CA C 13 62.605 . . 1 . . . . . . . . 5461 1 971 . 1 1 93 93 TYR HA H 1 3.980 . . 1 . . . . . . . . 5461 1 972 . 1 1 93 93 TYR CB C 13 39.359 . . 1 . . . . . . . . 5461 1 973 . 1 1 93 93 TYR HB3 H 1 2.355 . . 2 . . . . . . . . 5461 1 974 . 1 1 93 93 TYR HB2 H 1 2.731 . . 2 . . . . . . . . 5461 1 975 . 1 1 93 93 TYR HD1 H 1 6.317 . . 2 . . . . . . . . 5461 1 976 . 1 1 93 93 TYR HE1 H 1 7.302 . . 2 . . . . . . . . 5461 1 977 . 1 1 93 93 TYR HE2 H 1 7.304 . . 2 . . . . . . . . 5461 1 978 . 1 1 93 93 TYR HD2 H 1 6.309 . . 2 . . . . . . . . 5461 1 979 . 1 1 94 94 HIS N N 15 117.591 . . 1 . . . . . . . . 5461 1 980 . 1 1 94 94 HIS H H 1 7.761 . . 1 . . . . . . . . 5461 1 981 . 1 1 94 94 HIS CA C 13 57.864 . . 1 . . . . . . . . 5461 1 982 . 1 1 94 94 HIS HA H 1 4.690 . . 1 . . . . . . . . 5461 1 983 . 1 1 94 94 HIS CB C 13 28.183 . . 1 . . . . . . . . 5461 1 984 . 1 1 94 94 HIS HB3 H 1 2.665 . . 2 . . . . . . . . 5461 1 985 . 1 1 94 94 HIS HB2 H 1 3.068 . . 2 . . . . . . . . 5461 1 986 . 1 1 94 94 HIS CD2 C 13 115.415 . . 1 . . . . . . . . 5461 1 987 . 1 1 94 94 HIS HD2 H 1 6.930 . . 2 . . . . . . . . 5461 1 988 . 1 1 94 94 HIS CE1 C 13 135.416 . . 1 . . . . . . . . 5461 1 989 . 1 1 94 94 HIS HE1 H 1 7.749 . . 2 . . . . . . . . 5461 1 990 . 1 1 94 94 HIS HD1 H 1 10.875 . . 2 . . . . . . . . 5461 1 991 . 1 1 95 95 GLN N N 15 120.206 . . 1 . . . . . . . . 5461 1 992 . 1 1 95 95 GLN H H 1 7.869 . . 1 . . . . . . . . 5461 1 993 . 1 1 95 95 GLN CA C 13 57.460 . . 1 . . . . . . . . 5461 1 994 . 1 1 95 95 GLN HA H 1 4.549 . . 1 . . . . . . . . 5461 1 995 . 1 1 95 95 GLN CB C 13 30.370 . . 1 . . . . . . . . 5461 1 996 . 1 1 95 95 GLN HB3 H 1 1.560 . . 2 . . . . . . . . 5461 1 997 . 1 1 95 95 GLN HB2 H 1 1.989 . . 2 . . . . . . . . 5461 1 998 . 1 1 95 95 GLN CG C 13 34.451 . . 1 . . . . . . . . 5461 1 999 . 1 1 95 95 GLN HG3 H 1 1.790 . . 2 . . . . . . . . 5461 1 1000 . 1 1 95 95 GLN HG2 H 1 2.268 . . 2 . . . . . . . . 5461 1 1001 . 1 1 95 95 GLN NE2 N 15 109.665 . . 1 . . . . . . . . 5461 1 1002 . 1 1 95 95 GLN HE21 H 1 7.019 . . 2 . . . . . . . . 5461 1 1003 . 1 1 95 95 GLN HE22 H 1 6.885 . . 2 . . . . . . . . 5461 1 1004 . 1 1 96 96 TYR N N 15 116.084 . . 1 . . . . . . . . 5461 1 1005 . 1 1 96 96 TYR H H 1 6.980 . . 1 . . . . . . . . 5461 1 1006 . 1 1 96 96 TYR CA C 13 58.405 . . 1 . . . . . . . . 5461 1 1007 . 1 1 96 96 TYR HA H 1 4.458 . . 1 . . . . . . . . 5461 1 1008 . 1 1 96 96 TYR CB C 13 40.355 . . 1 . . . . . . . . 5461 1 1009 . 1 1 96 96 TYR HB3 H 1 3.088 . . 2 . . . . . . . . 5461 1 1010 . 1 1 96 96 TYR HB2 H 1 2.615 . . 2 . . . . . . . . 5461 1 1011 . 1 1 96 96 TYR CD1 C 13 130.450 . . 2 . . . . . . . . 5461 1 1012 . 1 1 96 96 TYR HD1 H 1 7.192 . . 2 . . . . . . . . 5461 1 1013 . 1 1 96 96 TYR CE1 C 13 115.007 . . 2 . . . . . . . . 5461 1 1014 . 1 1 96 96 TYR HE1 H 1 6.810 . . 2 . . . . . . . . 5461 1 1015 . 1 1 97 97 ASN N N 15 118.805 . . 1 . . . . . . . . 5461 1 1016 . 1 1 97 97 ASN H H 1 7.710 . . 1 . . . . . . . . 5461 1 1017 . 1 1 97 97 ASN CA C 13 52.194 . . 1 . . . . . . . . 5461 1 1018 . 1 1 97 97 ASN HA H 1 4.635 . . 1 . . . . . . . . 5461 1 1019 . 1 1 97 97 ASN CB C 13 41.481 . . 1 . . . . . . . . 5461 1 1020 . 1 1 97 97 ASN HB3 H 1 1.609 . . 2 . . . . . . . . 5461 1 1021 . 1 1 97 97 ASN HB2 H 1 2.051 . . 2 . . . . . . . . 5461 1 1022 . 1 1 97 97 ASN ND2 N 15 117.831 . . 1 . . . . . . . . 5461 1 1023 . 1 1 97 97 ASN HD21 H 1 6.960 . . 2 . . . . . . . . 5461 1 1024 . 1 1 97 97 ASN HD22 H 1 6.860 . . 2 . . . . . . . . 5461 1 1025 . 1 1 98 98 GLY N N 15 110.777 . . 1 . . . . . . . . 5461 1 1026 . 1 1 98 98 GLY H H 1 8.778 . . 1 . . . . . . . . 5461 1 1027 . 1 1 98 98 GLY CA C 13 46.588 . . 1 . . . . . . . . 5461 1 1028 . 1 1 99 99 GLY N N 15 108.496 . . 1 . . . . . . . . 5461 1 1029 . 1 1 99 99 GLY H H 1 8.245 . . 1 . . . . . . . . 5461 1 1030 . 1 1 99 99 GLY CA C 13 46.964 . . 1 . . . . . . . . 5461 1 1031 . 1 1 99 99 GLY HA2 H 1 3.607 . . 2 . . . . . . . . 5461 1 1032 . 1 1 100 100 GLY N N 15 107.277 . . 1 . . . . . . . . 5461 1 1033 . 1 1 100 100 GLY H H 1 8.352 . . 1 . . . . . . . . 5461 1 1034 . 1 1 100 100 GLY CA C 13 45.473 . . 1 . . . . . . . . 5461 1 1035 . 1 1 100 100 GLY HA2 H 1 3.662 . . 2 . . . . . . . . 5461 1 1036 . 1 1 101 101 LEU N N 15 120.002 . . 1 . . . . . . . . 5461 1 1037 . 1 1 101 101 LEU H H 1 7.728 . . 1 . . . . . . . . 5461 1 1038 . 1 1 101 101 LEU CA C 13 54.072 . . 1 . . . . . . . . 5461 1 1039 . 1 1 101 101 LEU HA H 1 4.300 . . 1 . . . . . . . . 5461 1 1040 . 1 1 101 101 LEU CB C 13 43.320 . . 1 . . . . . . . . 5461 1 1041 . 1 1 101 101 LEU HB3 H 1 1.178 . . 2 . . . . . . . . 5461 1 1042 . 1 1 101 101 LEU HB2 H 1 1.842 . . 2 . . . . . . . . 5461 1 1043 . 1 1 101 101 LEU CG C 13 26.914 . . 1 . . . . . . . . 5461 1 1044 . 1 1 101 101 LEU HG H 1 1.199 . . 1 . . . . . . . . 5461 1 1045 . 1 1 101 101 LEU CD1 C 13 24.254 . . 2 . . . . . . . . 5461 1 1046 . 1 1 101 101 LEU HD11 H 1 0.219 . . 4 . . . . . . . . 5461 1 1047 . 1 1 101 101 LEU HD12 H 1 0.219 . . 4 . . . . . . . . 5461 1 1048 . 1 1 101 101 LEU HD13 H 1 0.219 . . 4 . . . . . . . . 5461 1 1049 . 1 1 101 101 LEU CD2 C 13 20.749 . . 2 . . . . . . . . 5461 1 1050 . 1 1 101 101 LEU HD21 H 1 -0.191 . . 4 . . . . . . . . 5461 1 1051 . 1 1 101 101 LEU HD22 H 1 -0.191 . . 4 . . . . . . . . 5461 1 1052 . 1 1 101 101 LEU HD23 H 1 -0.191 . . 4 . . . . . . . . 5461 1 1053 . 1 1 102 102 VAL N N 15 115.555 . . 1 . . . . . . . . 5461 1 1054 . 1 1 102 102 VAL H H 1 7.532 . . 1 . . . . . . . . 5461 1 1055 . 1 1 102 102 VAL CA C 13 63.475 . . 1 . . . . . . . . 5461 1 1056 . 1 1 102 102 VAL HA H 1 3.922 . . 1 . . . . . . . . 5461 1 1057 . 1 1 102 102 VAL CB C 13 32.062 . . 1 . . . . . . . . 5461 1 1058 . 1 1 102 102 VAL HB H 1 2.202 . . 1 . . . . . . . . 5461 1 1059 . 1 1 102 102 VAL CG1 C 13 21.448 . . 2 . . . . . . . . 5461 1 1060 . 1 1 102 102 VAL HG11 H 1 0.971 . . 4 . . . . . . . . 5461 1 1061 . 1 1 102 102 VAL HG12 H 1 0.971 . . 4 . . . . . . . . 5461 1 1062 . 1 1 102 102 VAL HG13 H 1 0.971 . . 4 . . . . . . . . 5461 1 1063 . 1 1 103 103 THR N N 15 113.591 . . 1 . . . . . . . . 5461 1 1064 . 1 1 103 103 THR H H 1 7.097 . . 1 . . . . . . . . 5461 1 1065 . 1 1 103 103 THR CA C 13 59.435 . . 1 . . . . . . . . 5461 1 1066 . 1 1 103 103 THR HA H 1 4.432 . . 1 . . . . . . . . 5461 1 1067 . 1 1 103 103 THR CB C 13 69.898 . . 1 . . . . . . . . 5461 1 1068 . 1 1 103 103 THR HB H 1 4.062 . . 1 . . . . . . . . 5461 1 1069 . 1 1 103 103 THR CG2 C 13 20.697 . . 1 . . . . . . . . 5461 1 1070 . 1 1 103 103 THR HG21 H 1 1.150 . . 1 . . . . . . . . 5461 1 1071 . 1 1 103 103 THR HG22 H 1 1.150 . . 1 . . . . . . . . 5461 1 1072 . 1 1 103 103 THR HG23 H 1 1.150 . . 1 . . . . . . . . 5461 1 1073 . 1 1 104 104 ARG N N 15 120.281 . . 1 . . . . . . . . 5461 1 1074 . 1 1 104 104 ARG H H 1 7.399 . . 1 . . . . . . . . 5461 1 1075 . 1 1 104 104 ARG CA C 13 56.229 . . 1 . . . . . . . . 5461 1 1076 . 1 1 104 104 ARG HA H 1 4.162 . . 1 . . . . . . . . 5461 1 1077 . 1 1 104 104 ARG CB C 13 31.833 . . 1 . . . . . . . . 5461 1 1078 . 1 1 104 104 ARG HB2 H 1 1.479 . . 2 . . . . . . . . 5461 1 1079 . 1 1 104 104 ARG HG3 H 1 1.243 . . 2 . . . . . . . . 5461 1 1080 . 1 1 104 104 ARG HG2 H 1 1.403 . . 2 . . . . . . . . 5461 1 1081 . 1 1 104 104 ARG HD2 H 1 2.830 . . 2 . . . . . . . . 5461 1 1082 . 1 1 105 105 LEU N N 15 120.774 . . 1 . . . . . . . . 5461 1 1083 . 1 1 105 105 LEU H H 1 7.503 . . 1 . . . . . . . . 5461 1 1084 . 1 1 105 105 LEU CA C 13 53.561 . . 1 . . . . . . . . 5461 1 1085 . 1 1 105 105 LEU HA H 1 3.784 . . 1 . . . . . . . . 5461 1 1086 . 1 1 105 105 LEU CB C 13 37.041 . . 1 . . . . . . . . 5461 1 1087 . 1 1 105 105 LEU HB3 H 1 -1.006 . . 2 . . . . . . . . 5461 1 1088 . 1 1 105 105 LEU HB2 H 1 0.713 . . 2 . . . . . . . . 5461 1 1089 . 1 1 105 105 LEU CG C 13 25.330 . . 1 . . . . . . . . 5461 1 1090 . 1 1 105 105 LEU HG H 1 1.109 . . 1 . . . . . . . . 5461 1 1091 . 1 1 105 105 LEU CD1 C 13 21.140 . . 2 . . . . . . . . 5461 1 1092 . 1 1 105 105 LEU HD11 H 1 0.174 . . 4 . . . . . . . . 5461 1 1093 . 1 1 105 105 LEU HD12 H 1 0.174 . . 4 . . . . . . . . 5461 1 1094 . 1 1 105 105 LEU HD13 H 1 0.174 . . 4 . . . . . . . . 5461 1 1095 . 1 1 105 105 LEU CD2 C 13 26.197 . . 2 . . . . . . . . 5461 1 1096 . 1 1 105 105 LEU HD21 H 1 0.089 . . 4 . . . . . . . . 5461 1 1097 . 1 1 105 105 LEU HD22 H 1 0.089 . . 4 . . . . . . . . 5461 1 1098 . 1 1 105 105 LEU HD23 H 1 0.089 . . 4 . . . . . . . . 5461 1 1099 . 1 1 106 106 ARG N N 15 123.298 . . 1 . . . . . . . . 5461 1 1100 . 1 1 106 106 ARG H H 1 8.405 . . 1 . . . . . . . . 5461 1 1101 . 1 1 106 106 ARG CA C 13 57.863 . . 1 . . . . . . . . 5461 1 1102 . 1 1 106 106 ARG HA H 1 4.294 . . 1 . . . . . . . . 5461 1 1103 . 1 1 106 106 ARG CB C 13 34.088 . . 1 . . . . . . . . 5461 1 1104 . 1 1 106 106 ARG HB2 H 1 1.406 . . 2 . . . . . . . . 5461 1 1105 . 1 1 106 106 ARG HG2 H 1 1.128 . . 2 . . . . . . . . 5461 1 1106 . 1 1 106 106 ARG HD2 H 1 3.071 . . 2 . . . . . . . . 5461 1 1107 . 1 1 107 107 TYR N N 15 118.520 . . 1 . . . . . . . . 5461 1 1108 . 1 1 107 107 TYR H H 1 7.730 . . 1 . . . . . . . . 5461 1 1109 . 1 1 107 107 TYR HA H 1 5.329 . . 1 . . . . . . . . 5461 1 1110 . 1 1 107 107 TYR HB3 H 1 2.623 . . 2 . . . . . . . . 5461 1 1111 . 1 1 107 107 TYR HB2 H 1 3.066 . . 2 . . . . . . . . 5461 1 1112 . 1 1 107 107 TYR HD1 H 1 7.077 . . 2 . . . . . . . . 5461 1 1113 . 1 1 107 107 TYR HE1 H 1 6.928 . . 2 . . . . . . . . 5461 1 1114 . 1 1 108 108 PRO CA C 13 62.323 . . 1 . . . . . . . . 5461 1 1115 . 1 1 108 108 PRO HA H 1 3.670 . . 1 . . . . . . . . 5461 1 1116 . 1 1 108 108 PRO CB C 13 32.950 . . 1 . . . . . . . . 5461 1 1117 . 1 1 108 108 PRO HB3 H 1 1.732 . . 2 . . . . . . . . 5461 1 1118 . 1 1 108 108 PRO HB2 H 1 1.854 . . 2 . . . . . . . . 5461 1 1119 . 1 1 108 108 PRO CG C 13 27.439 . . 1 . . . . . . . . 5461 1 1120 . 1 1 108 108 PRO HG3 H 1 2.326 . . 2 . . . . . . . . 5461 1 1121 . 1 1 108 108 PRO HG2 H 1 2.145 . . 2 . . . . . . . . 5461 1 1122 . 1 1 108 108 PRO CD C 13 50.693 . . 1 . . . . . . . . 5461 1 1123 . 1 1 108 108 PRO HD3 H 1 3.924 . . 2 . . . . . . . . 5461 1 1124 . 1 1 108 108 PRO HD2 H 1 3.880 . . 2 . . . . . . . . 5461 1 1125 . 1 1 109 109 VAL N N 15 125.508 . . 1 . . . . . . . . 5461 1 1126 . 1 1 109 109 VAL H H 1 8.310 . . 1 . . . . . . . . 5461 1 1127 . 1 1 109 109 VAL CA C 13 61.950 . . 1 . . . . . . . . 5461 1 1128 . 1 1 109 109 VAL HA H 1 4.133 . . 1 . . . . . . . . 5461 1 1129 . 1 1 109 109 VAL CB C 13 33.431 . . 1 . . . . . . . . 5461 1 1130 . 1 1 109 109 VAL HB H 1 1.707 . . 1 . . . . . . . . 5461 1 1131 . 1 1 109 109 VAL CG2 C 13 21.453 . . 2 . . . . . . . . 5461 1 1132 . 1 1 109 109 VAL HG21 H 1 0.732 . . 4 . . . . . . . . 5461 1 1133 . 1 1 109 109 VAL HG22 H 1 0.732 . . 4 . . . . . . . . 5461 1 1134 . 1 1 109 109 VAL HG23 H 1 0.732 . . 4 . . . . . . . . 5461 1 1135 . 1 1 109 109 VAL CG1 C 13 23.412 . . 2 . . . . . . . . 5461 1 1136 . 1 1 109 109 VAL HG11 H 1 1.064 . . 4 . . . . . . . . 5461 1 1137 . 1 1 109 109 VAL HG12 H 1 1.064 . . 4 . . . . . . . . 5461 1 1138 . 1 1 109 109 VAL HG13 H 1 1.064 . . 4 . . . . . . . . 5461 1 1139 . 1 1 110 110 CYS N N 15 125.047 . . 1 . . . . . . . . 5461 1 1140 . 1 1 110 110 CYS H H 1 8.324 . . 1 . . . . . . . . 5461 1 1141 . 1 1 110 110 CYS CA C 13 57.446 . . 1 . . . . . . . . 5461 1 1142 . 1 1 110 110 CYS HA H 1 4.794 . . 1 . . . . . . . . 5461 1 1143 . 1 1 110 110 CYS CB C 13 28.939 . . 1 . . . . . . . . 5461 1 1144 . 1 1 110 110 CYS HB3 H 1 2.891 . . 2 . . . . . . . . 5461 1 1145 . 1 1 110 110 CYS HB2 H 1 2.987 . . 2 . . . . . . . . 5461 1 1146 . 1 1 111 111 GLY N N 15 113.030 . . 1 . . . . . . . . 5461 1 1147 . 1 1 111 111 GLY H H 1 8.611 . . 1 . . . . . . . . 5461 1 1148 . 1 1 111 111 GLY CA C 13 45.529 . . 1 . . . . . . . . 5461 1 1149 . 1 1 111 111 GLY HA3 H 1 3.670 . . 2 . . . . . . . . 5461 1 1150 . 1 1 111 111 GLY HA2 H 1 4.084 . . 2 . . . . . . . . 5461 1 1151 . 1 1 112 112 SER N N 15 117.006 . . 1 . . . . . . . . 5461 1 1152 . 1 1 112 112 SER H H 1 8.091 . . 1 . . . . . . . . 5461 1 1153 . 1 1 112 112 SER CA C 13 56.089 . . 1 . . . . . . . . 5461 1 1154 . 1 1 112 112 SER HA H 1 4.813 . . 1 . . . . . . . . 5461 1 1155 . 1 1 112 112 SER CB C 13 63.495 . . 1 . . . . . . . . 5461 1 1156 . 1 1 112 112 SER HB3 H 1 3.837 . . 2 . . . . . . . . 5461 1 1157 . 1 1 112 112 SER HB2 H 1 3.869 . . 2 . . . . . . . . 5461 1 1158 . 1 1 113 113 PRO CA C 13 63.806 . . 1 . . . . . . . . 5461 1 1159 . 1 1 113 113 PRO HA H 1 4.556 . . 1 . . . . . . . . 5461 1 1160 . 1 1 113 113 PRO CB C 13 32.313 . . 1 . . . . . . . . 5461 1 1161 . 1 1 113 113 PRO HB3 H 1 2.032 . . 2 . . . . . . . . 5461 1 1162 . 1 1 113 113 PRO HB2 H 1 2.399 . . 2 . . . . . . . . 5461 1 1163 . 1 1 113 113 PRO CG C 13 27.474 . . 1 . . . . . . . . 5461 1 1164 . 1 1 113 113 PRO HG2 H 1 2.121 . . 2 . . . . . . . . 5461 1 1165 . 1 1 113 113 PRO CD C 13 50.953 . . 1 . . . . . . . . 5461 1 1166 . 1 1 113 113 PRO HD3 H 1 3.868 . . 2 . . . . . . . . 5461 1 1167 . 1 1 113 113 PRO HD2 H 1 3.937 . . 2 . . . . . . . . 5461 1 1168 . 1 1 114 114 GLY N N 15 109.559 . . 1 . . . . . . . . 5461 1 1169 . 1 1 114 114 GLY H H 1 8.461 . . 1 . . . . . . . . 5461 1 1170 . 1 1 114 114 GLY CA C 13 45.397 . . 1 . . . . . . . . 5461 1 1171 . 1 1 114 114 GLY HA3 H 1 3.707 . . 2 . . . . . . . . 5461 1 1172 . 1 1 114 114 GLY HA2 H 1 4.221 . . 2 . . . . . . . . 5461 1 1173 . 1 1 115 115 ILE N N 15 119.987 . . 1 . . . . . . . . 5461 1 1174 . 1 1 115 115 ILE H H 1 7.832 . . 1 . . . . . . . . 5461 1 1175 . 1 1 115 115 ILE CA C 13 61.146 . . 1 . . . . . . . . 5461 1 1176 . 1 1 115 115 ILE HA H 1 4.168 . . 1 . . . . . . . . 5461 1 1177 . 1 1 115 115 ILE CB C 13 38.959 . . 1 . . . . . . . . 5461 1 1178 . 1 1 115 115 ILE HB H 1 1.808 . . 1 . . . . . . . . 5461 1 1179 . 1 1 115 115 ILE CG1 C 13 27.161 . . 2 . . . . . . . . 5461 1 1180 . 1 1 115 115 ILE HG13 H 1 1.132 . . 9 . . . . . . . . 5461 1 1181 . 1 1 115 115 ILE HG12 H 1 1.315 . . 9 . . . . . . . . 5461 1 1182 . 1 1 115 115 ILE CD1 C 13 12.943 . . 1 . . . . . . . . 5461 1 1183 . 1 1 115 115 ILE HD11 H 1 0.821 . . 1 . . . . . . . . 5461 1 1184 . 1 1 115 115 ILE HD12 H 1 0.821 . . 1 . . . . . . . . 5461 1 1185 . 1 1 115 115 ILE HD13 H 1 0.821 . . 1 . . . . . . . . 5461 1 1186 . 1 1 115 115 ILE CG2 C 13 17.467 . . 2 . . . . . . . . 5461 1 1187 . 1 1 115 115 ILE HG21 H 1 0.824 . . 4 . . . . . . . . 5461 1 1188 . 1 1 115 115 ILE HG22 H 1 0.824 . . 4 . . . . . . . . 5461 1 1189 . 1 1 115 115 ILE HG23 H 1 0.824 . . 4 . . . . . . . . 5461 1 1190 . 1 1 116 116 HIS N N 15 124.354 . . 1 . . . . . . . . 5461 1 1191 . 1 1 116 116 HIS H H 1 8.420 . . 1 . . . . . . . . 5461 1 1192 . 1 1 116 116 HIS CA C 13 56.424 . . 1 . . . . . . . . 5461 1 1193 . 1 1 116 116 HIS HA H 1 4.654 . . 1 . . . . . . . . 5461 1 1194 . 1 1 116 116 HIS CB C 13 30.879 . . 1 . . . . . . . . 5461 1 1195 . 1 1 116 116 HIS HB2 H 1 3.072 . . 2 . . . . . . . . 5461 1 1196 . 1 1 116 116 HIS CD2 C 13 116.712 . . 1 . . . . . . . . 5461 1 1197 . 1 1 116 116 HIS HD2 H 1 6.982 . . 2 . . . . . . . . 5461 1 1198 . 1 1 116 116 HIS CE1 C 13 135.637 . . 1 . . . . . . . . 5461 1 1199 . 1 1 116 116 HIS HE1 H 1 7.790 . . 2 . . . . . . . . 5461 1 1200 . 1 1 117 117 ARG N N 15 124.475 . . 1 . . . . . . . . 5461 1 1201 . 1 1 117 117 ARG H H 1 8.214 . . 1 . . . . . . . . 5461 1 1202 . 1 1 117 117 ARG CA C 13 55.943 . . 1 . . . . . . . . 5461 1 1203 . 1 1 117 117 ARG HA H 1 4.399 . . 1 . . . . . . . . 5461 1 1204 . 1 1 117 117 ARG CB C 13 31.416 . . 1 . . . . . . . . 5461 1 1205 . 1 1 117 117 ARG HB3 H 1 1.728 . . 2 . . . . . . . . 5461 1 1206 . 1 1 117 117 ARG HB2 H 1 1.878 . . 2 . . . . . . . . 5461 1 1207 . 1 1 117 117 ARG CG C 13 26.983 . . 1 . . . . . . . . 5461 1 1208 . 1 1 117 117 ARG HG2 H 1 1.606 . . 2 . . . . . . . . 5461 1 1209 . 1 1 117 117 ARG CD C 13 43.480 . . 1 . . . . . . . . 5461 1 1210 . 1 1 117 117 ARG HD2 H 1 3.198 . . 2 . . . . . . . . 5461 1 1211 . 1 1 118 118 ASP N N 15 127.786 . . 1 . . . . . . . . 5461 1 1212 . 1 1 118 118 ASP H H 1 8.025 . . 1 . . . . . . . . 5461 1 1213 . 1 1 118 118 ASP CB C 13 42.423 . . 1 . . . . . . . . 5461 1 stop_ save_ save_Itk_SH2_trans_cs _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Itk_SH2_trans_cs _Assigned_chem_shift_list.Entry_ID 5461 _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 ; The chemical shifts listed in this table are for the trans conformer of proline 287. ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5461 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 ASN CA C 13 53.231 . . 1 . . . . . . . . 5461 2 2 . 1 1 4 4 ASN HA H 1 4.758 . . 1 . . . . . . . . 5461 2 3 . 1 1 4 4 ASN CB C 13 39.193 . . 1 . . . . . . . . 5461 2 4 . 1 1 4 4 ASN HB2 H 1 2.839 . . 2 . . . . . . . . 5461 2 5 . 1 1 4 4 ASN ND2 N 15 113.199 . . 1 . . . . . . . . 5461 2 6 . 1 1 4 4 ASN HD21 H 1 7.730 . . 2 . . . . . . . . 5461 2 7 . 1 1 4 4 ASN HD22 H 1 6.737 . . 2 . . . . . . . . 5461 2 8 . 1 1 5 5 ASN CA C 13 53.513 . . 1 . . . . . . . . 5461 2 9 . 1 1 5 5 ASN HA H 1 4.751 . . 1 . . . . . . . . 5461 2 10 . 1 1 5 5 ASN CB C 13 38.449 . . 1 . . . . . . . . 5461 2 11 . 1 1 5 5 ASN HB3 H 1 2.896 . . 2 . . . . . . . . 5461 2 12 . 1 1 5 5 ASN HB2 H 1 2.964 . . 2 . . . . . . . . 5461 2 13 . 1 1 5 5 ASN ND2 N 15 112.658 . . 1 . . . . . . . . 5461 2 14 . 1 1 5 5 ASN HD21 H 1 6.984 . . 2 . . . . . . . . 5461 2 15 . 1 1 5 5 ASN HD22 H 1 7.653 . . 2 . . . . . . . . 5461 2 16 . 1 1 6 6 LEU N N 15 122.908 . . 1 . . . . . . . . 5461 2 17 . 1 1 6 6 LEU H H 1 8.427 . . 1 . . . . . . . . 5461 2 18 . 1 1 6 6 LEU CA C 13 56.684 . . 1 . . . . . . . . 5461 2 19 . 1 1 6 6 LEU HA H 1 4.056 . . 1 . . . . . . . . 5461 2 20 . 1 1 6 6 LEU CB C 13 40.582 . . 1 . . . . . . . . 5461 2 21 . 1 1 6 6 LEU HB2 H 1 0.785 . . 2 . . . . . . . . 5461 2 22 . 1 1 6 6 LEU CG C 13 26.654 . . 1 . . . . . . . . 5461 2 23 . 1 1 6 6 LEU HG H 1 1.249 . . 1 . . . . . . . . 5461 2 24 . 1 1 6 6 LEU CD1 C 13 24.899 . . 2 . . . . . . . . 5461 2 25 . 1 1 6 6 LEU HD11 H 1 -0.002 . . 4 . . . . . . . . 5461 2 26 . 1 1 6 6 LEU HD12 H 1 -0.002 . . 4 . . . . . . . . 5461 2 27 . 1 1 6 6 LEU HD13 H 1 -0.002 . . 4 . . . . . . . . 5461 2 28 . 1 1 6 6 LEU CD2 C 13 22.655 . . 2 . . . . . . . . 5461 2 29 . 1 1 6 6 LEU HD21 H 1 0.414 . . 4 . . . . . . . . 5461 2 30 . 1 1 6 6 LEU HD22 H 1 0.414 . . 4 . . . . . . . . 5461 2 31 . 1 1 6 6 LEU HD23 H 1 0.414 . . 4 . . . . . . . . 5461 2 32 . 1 1 7 7 GLU N N 15 114.635 . . 1 . . . . . . . . 5461 2 33 . 1 1 7 7 GLU H H 1 8.238 . . 1 . . . . . . . . 5461 2 34 . 1 1 7 7 GLU CA C 13 59.181 . . 1 . . . . . . . . 5461 2 35 . 1 1 7 7 GLU HA H 1 4.279 . . 1 . . . . . . . . 5461 2 36 . 1 1 7 7 GLU CB C 13 29.467 . . 1 . . . . . . . . 5461 2 37 . 1 1 7 7 GLU HB3 H 1 2.201 . . 2 . . . . . . . . 5461 2 38 . 1 1 7 7 GLU HB2 H 1 2.104 . . 2 . . . . . . . . 5461 2 39 . 1 1 7 7 GLU CG C 13 37.704 . . 1 . . . . . . . . 5461 2 40 . 1 1 7 7 GLU HG2 H 1 2.463 . . 2 . . . . . . . . 5461 2 41 . 1 1 8 8 THR N N 15 109.689 . . 1 . . . . . . . . 5461 2 42 . 1 1 8 8 THR H H 1 7.496 . . 1 . . . . . . . . 5461 2 43 . 1 1 8 8 THR CA C 13 62.679 . . 1 . . . . . . . . 5461 2 44 . 1 1 8 8 THR HA H 1 4.045 . . 1 . . . . . . . . 5461 2 45 . 1 1 8 8 THR CB C 13 69.207 . . 1 . . . . . . . . 5461 2 46 . 1 1 8 8 THR HB H 1 3.995 . . 1 . . . . . . . . 5461 2 47 . 1 1 8 8 THR CG2 C 13 21.213 . . 1 . . . . . . . . 5461 2 48 . 1 1 8 8 THR HG21 H 1 0.975 . . 1 . . . . . . . . 5461 2 49 . 1 1 8 8 THR HG22 H 1 0.975 . . 1 . . . . . . . . 5461 2 50 . 1 1 8 8 THR HG23 H 1 0.975 . . 1 . . . . . . . . 5461 2 51 . 1 1 9 9 TYR N N 15 121.567 . . 1 . . . . . . . . 5461 2 52 . 1 1 9 9 TYR H H 1 7.541 . . 1 . . . . . . . . 5461 2 53 . 1 1 9 9 TYR CA C 13 58.394 . . 1 . . . . . . . . 5461 2 54 . 1 1 9 9 TYR HA H 1 4.123 . . 1 . . . . . . . . 5461 2 55 . 1 1 9 9 TYR CB C 13 37.945 . . 1 . . . . . . . . 5461 2 56 . 1 1 9 9 TYR HB3 H 1 0.649 . . 2 . . . . . . . . 5461 2 57 . 1 1 9 9 TYR HB2 H 1 1.490 . . 2 . . . . . . . . 5461 2 58 . 1 1 9 9 TYR CD1 C 13 130.056 . . 2 . . . . . . . . 5461 2 59 . 1 1 9 9 TYR HD1 H 1 6.915 . . 2 . . . . . . . . 5461 2 60 . 1 1 9 9 TYR HE1 H 1 6.759 . . 2 . . . . . . . . 5461 2 61 . 1 1 9 9 TYR HE2 H 1 6.747 . . 2 . . . . . . . . 5461 2 62 . 1 1 9 9 TYR HD2 H 1 6.902 . . 2 . . . . . . . . 5461 2 63 . 1 1 10 10 GLU N N 15 123.412 . . 1 . . . . . . . . 5461 2 64 . 1 1 10 10 GLU H H 1 9.186 . . 1 . . . . . . . . 5461 2 65 . 1 1 10 10 GLU CA C 13 58.559 . . 1 . . . . . . . . 5461 2 66 . 1 1 10 10 GLU HA H 1 4.037 . . 1 . . . . . . . . 5461 2 67 . 1 1 10 10 GLU CB C 13 29.767 . . 1 . . . . . . . . 5461 2 68 . 1 1 10 10 GLU HB3 H 1 1.995 . . 2 . . . . . . . . 5461 2 69 . 1 1 10 10 GLU HB2 H 1 2.071 . . 2 . . . . . . . . 5461 2 70 . 1 1 10 10 GLU CG C 13 36.414 . . 1 . . . . . . . . 5461 2 71 . 1 1 10 10 GLU HG2 H 1 2.245 . . 2 . . . . . . . . 5461 2 72 . 1 1 11 11 TRP N N 15 108.784 . . 1 . . . . . . . . 5461 2 73 . 1 1 11 11 TRP H H 1 6.194 . . 1 . . . . . . . . 5461 2 74 . 1 1 11 11 TRP CA C 13 53.341 . . 1 . . . . . . . . 5461 2 75 . 1 1 11 11 TRP HA H 1 4.394 . . 1 . . . . . . . . 5461 2 76 . 1 1 11 11 TRP CB C 13 30.953 . . 1 . . . . . . . . 5461 2 77 . 1 1 11 11 TRP HB3 H 1 2.697 . . 2 . . . . . . . . 5461 2 78 . 1 1 11 11 TRP HB2 H 1 3.536 . . 2 . . . . . . . . 5461 2 79 . 1 1 11 11 TRP HE1 H 1 10.937 . . 2 . . . . . . . . 5461 2 80 . 1 1 11 11 TRP HZ2 H 1 6.582 . . 2 . . . . . . . . 5461 2 81 . 1 1 11 11 TRP HH2 H 1 6.163 . . 1 . . . . . . . . 5461 2 82 . 1 1 11 11 TRP HZ3 H 1 6.551 . . 2 . . . . . . . . 5461 2 83 . 1 1 11 11 TRP HE3 H 1 7.256 . . 2 . . . . . . . . 5461 2 84 . 1 1 12 12 TYR N N 15 123.343 . . 1 . . . . . . . . 5461 2 85 . 1 1 12 12 TYR H H 1 7.480 . . 1 . . . . . . . . 5461 2 86 . 1 1 12 12 TYR CA C 13 56.778 . . 1 . . . . . . . . 5461 2 87 . 1 1 12 12 TYR HA H 1 5.586 . . 1 . . . . . . . . 5461 2 88 . 1 1 12 12 TYR CB C 13 38.018 . . 1 . . . . . . . . 5461 2 89 . 1 1 12 12 TYR HB3 H 1 2.941 . . 2 . . . . . . . . 5461 2 90 . 1 1 12 12 TYR HB2 H 1 2.740 . . 2 . . . . . . . . 5461 2 91 . 1 1 12 12 TYR CD1 C 13 130.084 . . 2 . . . . . . . . 5461 2 92 . 1 1 12 12 TYR HD1 H 1 6.911 . . 2 . . . . . . . . 5461 2 93 . 1 1 12 12 TYR HE1 H 1 6.871 . . 2 . . . . . . . . 5461 2 94 . 1 1 12 12 TYR HE2 H 1 6.867 . . 2 . . . . . . . . 5461 2 95 . 1 1 12 12 TYR HD2 H 1 6.895 . . 2 . . . . . . . . 5461 2 96 . 1 1 13 13 ASN N N 15 128.944 . . 1 . . . . . . . . 5461 2 97 . 1 1 13 13 ASN H H 1 8.748 . . 1 . . . . . . . . 5461 2 98 . 1 1 13 13 ASN CA C 13 51.775 . . 1 . . . . . . . . 5461 2 99 . 1 1 13 13 ASN HA H 1 4.762 . . 1 . . . . . . . . 5461 2 100 . 1 1 13 13 ASN CB C 13 41.817 . . 1 . . . . . . . . 5461 2 101 . 1 1 13 13 ASN HB3 H 1 2.512 . . 2 . . . . . . . . 5461 2 102 . 1 1 13 13 ASN HB2 H 1 2.650 . . 2 . . . . . . . . 5461 2 103 . 1 1 13 13 ASN ND2 N 15 114.432 . . 1 . . . . . . . . 5461 2 104 . 1 1 13 13 ASN HD21 H 1 6.712 . . 2 . . . . . . . . 5461 2 105 . 1 1 13 13 ASN HD22 H 1 7.987 . . 2 . . . . . . . . 5461 2 106 . 1 1 14 14 LYS N N 15 122.424 . . 1 . . . . . . . . 5461 2 107 . 1 1 14 14 LYS H H 1 7.491 . . 1 . . . . . . . . 5461 2 108 . 1 1 14 14 LYS CA C 13 57.444 . . 1 . . . . . . . . 5461 2 109 . 1 1 14 14 LYS HA H 1 3.889 . . 1 . . . . . . . . 5461 2 110 . 1 1 14 14 LYS CB C 13 32.986 . . 1 . . . . . . . . 5461 2 111 . 1 1 14 14 LYS HB2 H 1 1.804 . . 2 . . . . . . . . 5461 2 112 . 1 1 14 14 LYS CG C 13 24.684 . . 1 . . . . . . . . 5461 2 113 . 1 1 14 14 LYS HG2 H 1 1.526 . . 2 . . . . . . . . 5461 2 114 . 1 1 14 14 LYS CD C 13 29.966 . . 1 . . . . . . . . 5461 2 115 . 1 1 14 14 LYS HD2 H 1 1.794 . . 2 . . . . . . . . 5461 2 116 . 1 1 14 14 LYS CE C 13 42.422 . . 1 . . . . . . . . 5461 2 117 . 1 1 14 14 LYS HE2 H 1 3.106 . . 2 . . . . . . . . 5461 2 118 . 1 1 15 15 SER N N 15 116.004 . . 1 . . . . . . . . 5461 2 119 . 1 1 15 15 SER H H 1 8.420 . . 1 . . . . . . . . 5461 2 120 . 1 1 15 15 SER CA C 13 59.074 . . 1 . . . . . . . . 5461 2 121 . 1 1 15 15 SER HA H 1 4.349 . . 1 . . . . . . . . 5461 2 122 . 1 1 15 15 SER CB C 13 62.551 . . 1 . . . . . . . . 5461 2 123 . 1 1 15 15 SER HB3 H 1 4.018 . . 2 . . . . . . . . 5461 2 124 . 1 1 15 15 SER HB2 H 1 3.970 . . 2 . . . . . . . . 5461 2 125 . 1 1 16 16 ILE N N 15 120.980 . . 1 . . . . . . . . 5461 2 126 . 1 1 16 16 ILE H H 1 7.566 . . 1 . . . . . . . . 5461 2 127 . 1 1 16 16 ILE CA C 13 60.528 . . 1 . . . . . . . . 5461 2 128 . 1 1 16 16 ILE HA H 1 4.467 . . 1 . . . . . . . . 5461 2 129 . 1 1 16 16 ILE CB C 13 39.943 . . 1 . . . . . . . . 5461 2 130 . 1 1 16 16 ILE HB H 1 1.778 . . 1 . . . . . . . . 5461 2 131 . 1 1 16 16 ILE CG1 C 13 27.967 . . 2 . . . . . . . . 5461 2 132 . 1 1 16 16 ILE HG13 H 1 1.341 . . 9 . . . . . . . . 5461 2 133 . 1 1 16 16 ILE HG12 H 1 1.491 . . 9 . . . . . . . . 5461 2 134 . 1 1 16 16 ILE CD1 C 13 13.908 . . 1 . . . . . . . . 5461 2 135 . 1 1 16 16 ILE HD11 H 1 0.768 . . 1 . . . . . . . . 5461 2 136 . 1 1 16 16 ILE HD12 H 1 0.768 . . 1 . . . . . . . . 5461 2 137 . 1 1 16 16 ILE HD13 H 1 0.768 . . 1 . . . . . . . . 5461 2 138 . 1 1 16 16 ILE CG2 C 13 17.665 . . 2 . . . . . . . . 5461 2 139 . 1 1 16 16 ILE HG21 H 1 0.930 . . 4 . . . . . . . . 5461 2 140 . 1 1 16 16 ILE HG22 H 1 0.930 . . 4 . . . . . . . . 5461 2 141 . 1 1 16 16 ILE HG23 H 1 0.930 . . 4 . . . . . . . . 5461 2 142 . 1 1 17 17 SER N N 15 122.388 . . 1 . . . . . . . . 5461 2 143 . 1 1 17 17 SER H H 1 8.167 . . 1 . . . . . . . . 5461 2 144 . 1 1 17 17 SER CA C 13 57.124 . . 1 . . . . . . . . 5461 2 145 . 1 1 17 17 SER HA H 1 4.571 . . 1 . . . . . . . . 5461 2 146 . 1 1 17 17 SER CB C 13 65.516 . . 1 . . . . . . . . 5461 2 147 . 1 1 17 17 SER HB3 H 1 4.074 . . 2 . . . . . . . . 5461 2 148 . 1 1 17 17 SER HB2 H 1 4.349 . . 2 . . . . . . . . 5461 2 149 . 1 1 18 18 ARG N N 15 123.092 . . 1 . . . . . . . . 5461 2 150 . 1 1 18 18 ARG H H 1 9.063 . . 1 . . . . . . . . 5461 2 151 . 1 1 18 18 ARG CA C 13 60.826 . . 1 . . . . . . . . 5461 2 152 . 1 1 18 18 ARG HA H 1 3.589 . . 1 . . . . . . . . 5461 2 153 . 1 1 18 18 ARG CB C 13 30.688 . . 1 . . . . . . . . 5461 2 154 . 1 1 18 18 ARG HB3 H 1 1.970 . . 2 . . . . . . . . 5461 2 155 . 1 1 18 18 ARG HB2 H 1 1.720 . . 2 . . . . . . . . 5461 2 156 . 1 1 18 18 ARG CG C 13 27.439 . . 1 . . . . . . . . 5461 2 157 . 1 1 18 18 ARG HG3 H 1 0.849 . . 2 . . . . . . . . 5461 2 158 . 1 1 18 18 ARG HG2 H 1 1.335 . . 2 . . . . . . . . 5461 2 159 . 1 1 18 18 ARG CD C 13 43.415 . . 1 . . . . . . . . 5461 2 160 . 1 1 18 18 ARG HD2 H 1 2.974 . . 2 . . . . . . . . 5461 2 161 . 1 1 19 19 ASP N N 15 116.221 . . 1 . . . . . . . . 5461 2 162 . 1 1 19 19 ASP H H 1 8.476 . . 1 . . . . . . . . 5461 2 163 . 1 1 19 19 ASP CA C 13 57.319 . . 1 . . . . . . . . 5461 2 164 . 1 1 19 19 ASP HA H 1 4.343 . . 1 . . . . . . . . 5461 2 165 . 1 1 19 19 ASP CB C 13 40.768 . . 1 . . . . . . . . 5461 2 166 . 1 1 19 19 ASP HB3 H 1 2.648 . . 2 . . . . . . . . 5461 2 167 . 1 1 19 19 ASP HB2 H 1 2.604 . . 2 . . . . . . . . 5461 2 168 . 1 1 20 20 LYS N N 15 121.947 . . 1 . . . . . . . . 5461 2 169 . 1 1 20 20 LYS H H 1 7.685 . . 1 . . . . . . . . 5461 2 170 . 1 1 20 20 LYS CA C 13 58.849 . . 1 . . . . . . . . 5461 2 171 . 1 1 20 20 LYS HA H 1 4.107 . . 1 . . . . . . . . 5461 2 172 . 1 1 20 20 LYS CB C 13 32.257 . . 1 . . . . . . . . 5461 2 173 . 1 1 20 20 LYS HB2 H 1 1.905 . . 2 . . . . . . . . 5461 2 174 . 1 1 20 20 LYS HG2 H 1 1.493 . . 2 . . . . . . . . 5461 2 175 . 1 1 20 20 LYS HD2 H 1 1.767 . . 2 . . . . . . . . 5461 2 176 . 1 1 20 20 LYS CE C 13 42.375 . . 1 . . . . . . . . 5461 2 177 . 1 1 20 20 LYS HE2 H 1 3.008 . . 2 . . . . . . . . 5461 2 178 . 1 1 21 21 ALA N N 15 122.859 . . 1 . . . . . . . . 5461 2 179 . 1 1 21 21 ALA H H 1 8.685 . . 1 . . . . . . . . 5461 2 180 . 1 1 21 21 ALA CA C 13 55.686 . . 1 . . . . . . . . 5461 2 181 . 1 1 21 21 ALA HA H 1 3.909 . . 1 . . . . . . . . 5461 2 182 . 1 1 21 21 ALA CB C 13 19.569 . . 1 . . . . . . . . 5461 2 183 . 1 1 21 21 ALA HB1 H 1 1.592 . . 1 . . . . . . . . 5461 2 184 . 1 1 21 21 ALA HB2 H 1 1.592 . . 1 . . . . . . . . 5461 2 185 . 1 1 21 21 ALA HB3 H 1 1.592 . . 1 . . . . . . . . 5461 2 186 . 1 1 22 22 GLU N N 15 115.030 . . 1 . . . . . . . . 5461 2 187 . 1 1 22 22 GLU H H 1 8.388 . . 1 . . . . . . . . 5461 2 188 . 1 1 22 22 GLU CA C 13 61.097 . . 1 . . . . . . . . 5461 2 189 . 1 1 22 22 GLU HA H 1 3.889 . . 1 . . . . . . . . 5461 2 190 . 1 1 22 22 GLU CB C 13 28.990 . . 1 . . . . . . . . 5461 2 191 . 1 1 22 22 GLU HB3 H 1 2.117 . . 2 . . . . . . . . 5461 2 192 . 1 1 22 22 GLU HB2 H 1 2.355 . . 2 . . . . . . . . 5461 2 193 . 1 1 22 22 GLU CG C 13 37.896 . . 1 . . . . . . . . 5461 2 194 . 1 1 22 22 GLU HG3 H 1 2.116 . . 2 . . . . . . . . 5461 2 195 . 1 1 22 22 GLU HG2 H 1 3.103 . . 2 . . . . . . . . 5461 2 196 . 1 1 23 23 LYS N N 15 119.065 . . 1 . . . . . . . . 5461 2 197 . 1 1 23 23 LYS H H 1 7.564 . . 1 . . . . . . . . 5461 2 198 . 1 1 23 23 LYS CA C 13 59.672 . . 1 . . . . . . . . 5461 2 199 . 1 1 23 23 LYS HA H 1 3.994 . . 1 . . . . . . . . 5461 2 200 . 1 1 23 23 LYS CB C 13 32.530 . . 1 . . . . . . . . 5461 2 201 . 1 1 23 23 LYS HB2 H 1 1.978 . . 2 . . . . . . . . 5461 2 202 . 1 1 23 23 LYS CG C 13 25.475 . . 1 . . . . . . . . 5461 2 203 . 1 1 23 23 LYS HG2 H 1 1.502 . . 2 . . . . . . . . 5461 2 204 . 1 1 23 23 LYS CD C 13 29.184 . . 1 . . . . . . . . 5461 2 205 . 1 1 23 23 LYS HD3 H 1 1.647 . . 2 . . . . . . . . 5461 2 206 . 1 1 23 23 LYS HD2 H 1 1.750 . . 2 . . . . . . . . 5461 2 207 . 1 1 23 23 LYS CE C 13 42.461 . . 1 . . . . . . . . 5461 2 208 . 1 1 23 23 LYS HE2 H 1 3.020 . . 2 . . . . . . . . 5461 2 209 . 1 1 24 24 LEU N N 15 118.529 . . 1 . . . . . . . . 5461 2 210 . 1 1 24 24 LEU H H 1 8.172 . . 1 . . . . . . . . 5461 2 211 . 1 1 24 24 LEU CA C 13 57.852 . . 1 . . . . . . . . 5461 2 212 . 1 1 24 24 LEU HA H 1 4.087 . . 1 . . . . . . . . 5461 2 213 . 1 1 24 24 LEU CB C 13 42.550 . . 1 . . . . . . . . 5461 2 214 . 1 1 24 24 LEU HB3 H 1 1.306 . . 2 . . . . . . . . 5461 2 215 . 1 1 24 24 LEU HB2 H 1 1.789 . . 2 . . . . . . . . 5461 2 216 . 1 1 24 24 LEU CG C 13 27.412 . . 1 . . . . . . . . 5461 2 217 . 1 1 24 24 LEU HG H 1 1.755 . . 1 . . . . . . . . 5461 2 218 . 1 1 24 24 LEU CD1 C 13 23.659 . . 2 . . . . . . . . 5461 2 219 . 1 1 24 24 LEU HD11 H 1 0.803 . . 4 . . . . . . . . 5461 2 220 . 1 1 24 24 LEU HD12 H 1 0.803 . . 4 . . . . . . . . 5461 2 221 . 1 1 24 24 LEU HD13 H 1 0.803 . . 4 . . . . . . . . 5461 2 222 . 1 1 24 24 LEU CD2 C 13 25.735 . . 2 . . . . . . . . 5461 2 223 . 1 1 24 24 LEU HD21 H 1 0.831 . . 4 . . . . . . . . 5461 2 224 . 1 1 24 24 LEU HD22 H 1 0.831 . . 4 . . . . . . . . 5461 2 225 . 1 1 24 24 LEU HD23 H 1 0.831 . . 4 . . . . . . . . 5461 2 226 . 1 1 25 25 LEU N N 15 118.942 . . 1 . . . . . . . . 5461 2 227 . 1 1 25 25 LEU H H 1 8.173 . . 1 . . . . . . . . 5461 2 228 . 1 1 25 25 LEU CA C 13 58.382 . . 1 . . . . . . . . 5461 2 229 . 1 1 25 25 LEU HA H 1 3.963 . . 1 . . . . . . . . 5461 2 230 . 1 1 25 25 LEU CB C 13 42.843 . . 1 . . . . . . . . 5461 2 231 . 1 1 25 25 LEU HB3 H 1 1.362 . . 2 . . . . . . . . 5461 2 232 . 1 1 25 25 LEU HB2 H 1 2.137 . . 2 . . . . . . . . 5461 2 233 . 1 1 25 25 LEU CG C 13 26.943 . . 1 . . . . . . . . 5461 2 234 . 1 1 25 25 LEU HG H 1 1.955 . . 1 . . . . . . . . 5461 2 235 . 1 1 25 25 LEU CD1 C 13 23.193 . . 2 . . . . . . . . 5461 2 236 . 1 1 25 25 LEU HD11 H 1 0.764 . . 4 . . . . . . . . 5461 2 237 . 1 1 25 25 LEU HD12 H 1 0.764 . . 4 . . . . . . . . 5461 2 238 . 1 1 25 25 LEU HD13 H 1 0.764 . . 4 . . . . . . . . 5461 2 239 . 1 1 25 25 LEU CD2 C 13 26.993 . . 2 . . . . . . . . 5461 2 240 . 1 1 25 25 LEU HD21 H 1 0.800 . . 4 . . . . . . . . 5461 2 241 . 1 1 25 25 LEU HD22 H 1 0.800 . . 4 . . . . . . . . 5461 2 242 . 1 1 25 25 LEU HD23 H 1 0.800 . . 4 . . . . . . . . 5461 2 243 . 1 1 26 26 LEU N N 15 123.171 . . 1 . . . . . . . . 5461 2 244 . 1 1 26 26 LEU H H 1 8.993 . . 1 . . . . . . . . 5461 2 245 . 1 1 26 26 LEU CA C 13 58.443 . . 1 . . . . . . . . 5461 2 246 . 1 1 26 26 LEU HA H 1 4.021 . . 1 . . . . . . . . 5461 2 247 . 1 1 26 26 LEU CB C 13 40.970 . . 1 . . . . . . . . 5461 2 248 . 1 1 26 26 LEU HB3 H 1 1.557 . . 2 . . . . . . . . 5461 2 249 . 1 1 26 26 LEU HB2 H 1 1.977 . . 2 . . . . . . . . 5461 2 250 . 1 1 26 26 LEU CG C 13 27.419 . . 1 . . . . . . . . 5461 2 251 . 1 1 26 26 LEU HG H 1 3.644 . . 1 . . . . . . . . 5461 2 252 . 1 1 26 26 LEU CD1 C 13 25.443 . . 2 . . . . . . . . 5461 2 253 . 1 1 26 26 LEU HD11 H 1 0.929 . . 4 . . . . . . . . 5461 2 254 . 1 1 26 26 LEU HD12 H 1 0.929 . . 4 . . . . . . . . 5461 2 255 . 1 1 26 26 LEU HD13 H 1 0.929 . . 4 . . . . . . . . 5461 2 256 . 1 1 26 26 LEU CD2 C 13 23.173 . . 2 . . . . . . . . 5461 2 257 . 1 1 26 26 LEU HD21 H 1 0.809 . . 4 . . . . . . . . 5461 2 258 . 1 1 26 26 LEU HD22 H 1 0.809 . . 4 . . . . . . . . 5461 2 259 . 1 1 26 26 LEU HD23 H 1 0.809 . . 4 . . . . . . . . 5461 2 260 . 1 1 27 27 ASP N N 15 118.616 . . 1 . . . . . . . . 5461 2 261 . 1 1 27 27 ASP H H 1 8.260 . . 1 . . . . . . . . 5461 2 262 . 1 1 27 27 ASP CA C 13 56.684 . . 1 . . . . . . . . 5461 2 263 . 1 1 27 27 ASP HA H 1 4.356 . . 1 . . . . . . . . 5461 2 264 . 1 1 27 27 ASP CB C 13 40.615 . . 1 . . . . . . . . 5461 2 265 . 1 1 27 27 ASP HB3 H 1 2.610 . . 2 . . . . . . . . 5461 2 266 . 1 1 27 27 ASP HB2 H 1 2.810 . . 2 . . . . . . . . 5461 2 267 . 1 1 28 28 THR N N 15 112.682 . . 1 . . . . . . . . 5461 2 268 . 1 1 28 28 THR H H 1 7.438 . . 1 . . . . . . . . 5461 2 269 . 1 1 28 28 THR CA C 13 65.471 . . 1 . . . . . . . . 5461 2 270 . 1 1 28 28 THR HA H 1 4.002 . . 1 . . . . . . . . 5461 2 271 . 1 1 28 28 THR CB C 13 68.936 . . 1 . . . . . . . . 5461 2 272 . 1 1 28 28 THR HB H 1 4.069 . . 1 . . . . . . . . 5461 2 273 . 1 1 28 28 THR CG2 C 13 21.465 . . 1 . . . . . . . . 5461 2 274 . 1 1 28 28 THR HG21 H 1 1.301 . . 1 . . . . . . . . 5461 2 275 . 1 1 28 28 THR HG22 H 1 1.301 . . 1 . . . . . . . . 5461 2 276 . 1 1 28 28 THR HG23 H 1 1.301 . . 1 . . . . . . . . 5461 2 277 . 1 1 29 29 GLY N N 15 106.460 . . 1 . . . . . . . . 5461 2 278 . 1 1 29 29 GLY H H 1 7.256 . . 1 . . . . . . . . 5461 2 279 . 1 1 29 29 GLY CA C 13 47.264 . . 1 . . . . . . . . 5461 2 280 . 1 1 29 29 GLY HA3 H 1 3.277 . . 2 . . . . . . . . 5461 2 281 . 1 1 29 29 GLY HA2 H 1 3.690 . . 2 . . . . . . . . 5461 2 282 . 1 1 30 30 LYS N N 15 118.688 . . 1 . . . . . . . . 5461 2 283 . 1 1 30 30 LYS H H 1 6.482 . . 1 . . . . . . . . 5461 2 284 . 1 1 30 30 LYS CA C 13 54.317 . . 1 . . . . . . . . 5461 2 285 . 1 1 30 30 LYS HA H 1 4.333 . . 1 . . . . . . . . 5461 2 286 . 1 1 30 30 LYS CB C 13 35.319 . . 1 . . . . . . . . 5461 2 287 . 1 1 30 30 LYS HB3 H 1 1.458 . . 2 . . . . . . . . 5461 2 288 . 1 1 30 30 LYS HB2 H 1 1.102 . . 2 . . . . . . . . 5461 2 289 . 1 1 30 30 LYS CG C 13 23.983 . . 1 . . . . . . . . 5461 2 290 . 1 1 30 30 LYS HG2 H 1 1.050 . . 2 . . . . . . . . 5461 2 291 . 1 1 30 30 LYS CD C 13 28.730 . . 1 . . . . . . . . 5461 2 292 . 1 1 30 30 LYS HD2 H 1 0.998 . . 2 . . . . . . . . 5461 2 293 . 1 1 30 30 LYS CE C 13 41.874 . . 1 . . . . . . . . 5461 2 294 . 1 1 30 30 LYS HE2 H 1 2.506 . . 2 . . . . . . . . 5461 2 295 . 1 1 31 31 GLU N N 15 125.554 . . 1 . . . . . . . . 5461 2 296 . 1 1 31 31 GLU H H 1 8.642 . . 1 . . . . . . . . 5461 2 297 . 1 1 31 31 GLU CA C 13 58.056 . . 1 . . . . . . . . 5461 2 298 . 1 1 31 31 GLU HA H 1 4.042 . . 1 . . . . . . . . 5461 2 299 . 1 1 31 31 GLU CB C 13 29.985 . . 1 . . . . . . . . 5461 2 300 . 1 1 31 31 GLU HB2 H 1 2.043 . . 2 . . . . . . . . 5461 2 301 . 1 1 31 31 GLU CG C 13 36.253 . . 1 . . . . . . . . 5461 2 302 . 1 1 31 31 GLU HG2 H 1 2.244 . . 2 . . . . . . . . 5461 2 303 . 1 1 32 32 GLY N N 15 114.739 . . 1 . . . . . . . . 5461 2 304 . 1 1 32 32 GLY H H 1 9.113 . . 1 . . . . . . . . 5461 2 305 . 1 1 32 32 GLY CA C 13 46.746 . . 1 . . . . . . . . 5461 2 306 . 1 1 32 32 GLY HA3 H 1 3.843 . . 2 . . . . . . . . 5461 2 307 . 1 1 32 32 GLY HA2 H 1 4.465 . . 2 . . . . . . . . 5461 2 308 . 1 1 33 33 ALA N N 15 127.198 . . 1 . . . . . . . . 5461 2 309 . 1 1 33 33 ALA H H 1 8.597 . . 1 . . . . . . . . 5461 2 310 . 1 1 33 33 ALA CA C 13 52.326 . . 1 . . . . . . . . 5461 2 311 . 1 1 33 33 ALA HA H 1 5.785 . . 1 . . . . . . . . 5461 2 312 . 1 1 33 33 ALA CB C 13 19.369 . . 1 . . . . . . . . 5461 2 313 . 1 1 33 33 ALA HB1 H 1 1.577 . . 1 . . . . . . . . 5461 2 314 . 1 1 33 33 ALA HB2 H 1 1.577 . . 1 . . . . . . . . 5461 2 315 . 1 1 33 33 ALA HB3 H 1 1.577 . . 1 . . . . . . . . 5461 2 316 . 1 1 34 34 PHE N N 15 120.909 . . 1 . . . . . . . . 5461 2 317 . 1 1 34 34 PHE H H 1 9.028 . . 1 . . . . . . . . 5461 2 318 . 1 1 34 34 PHE CA C 13 56.105 . . 1 . . . . . . . . 5461 2 319 . 1 1 34 34 PHE HA H 1 6.140 . . 1 . . . . . . . . 5461 2 320 . 1 1 34 34 PHE CB C 13 44.857 . . 1 . . . . . . . . 5461 2 321 . 1 1 34 34 PHE HB3 H 1 3.051 . . 2 . . . . . . . . 5461 2 322 . 1 1 34 34 PHE HB2 H 1 2.940 . . 2 . . . . . . . . 5461 2 323 . 1 1 34 34 PHE HD1 H 1 7.486 . . 2 . . . . . . . . 5461 2 324 . 1 1 34 34 PHE HE1 H 1 6.703 . . 2 . . . . . . . . 5461 2 325 . 1 1 34 34 PHE HE2 H 1 6.403 . . 2 . . . . . . . . 5461 2 326 . 1 1 34 34 PHE HD2 H 1 6.654 . . 2 . . . . . . . . 5461 2 327 . 1 1 35 35 MET N N 15 112.227 . . 1 . . . . . . . . 5461 2 328 . 1 1 35 35 MET H H 1 8.816 . . 1 . . . . . . . . 5461 2 329 . 1 1 35 35 MET CA C 13 54.933 . . 1 . . . . . . . . 5461 2 330 . 1 1 35 35 MET HA H 1 4.910 . . 1 . . . . . . . . 5461 2 331 . 1 1 35 35 MET CB C 13 37.433 . . 1 . . . . . . . . 5461 2 332 . 1 1 35 35 MET HB3 H 1 2.204 . . 2 . . . . . . . . 5461 2 333 . 1 1 35 35 MET HB2 H 1 2.694 . . 2 . . . . . . . . 5461 2 334 . 1 1 35 35 MET CG C 13 29.914 . . 1 . . . . . . . . 5461 2 335 . 1 1 35 35 MET HG3 H 1 2.216 . . 2 . . . . . . . . 5461 2 336 . 1 1 35 35 MET HG2 H 1 2.515 . . 2 . . . . . . . . 5461 2 337 . 1 1 35 35 MET CE C 13 16.694 . . 1 . . . . . . . . 5461 2 338 . 1 1 35 35 MET HE1 H 1 1.970 . . 1 . . . . . . . . 5461 2 339 . 1 1 35 35 MET HE2 H 1 1.970 . . 1 . . . . . . . . 5461 2 340 . 1 1 35 35 MET HE3 H 1 1.970 . . 1 . . . . . . . . 5461 2 341 . 1 1 36 36 VAL N N 15 121.276 . . 1 . . . . . . . . 5461 2 342 . 1 1 36 36 VAL H H 1 9.430 . . 1 . . . . . . . . 5461 2 343 . 1 1 36 36 VAL CA C 13 61.588 . . 1 . . . . . . . . 5461 2 344 . 1 1 36 36 VAL HA H 1 5.417 . . 1 . . . . . . . . 5461 2 345 . 1 1 36 36 VAL CB C 13 33.924 . . 1 . . . . . . . . 5461 2 346 . 1 1 36 36 VAL HB H 1 2.407 . . 1 . . . . . . . . 5461 2 347 . 1 1 36 36 VAL CG2 C 13 24.657 . . 2 . . . . . . . . 5461 2 348 . 1 1 36 36 VAL HG21 H 1 0.967 . . 4 . . . . . . . . 5461 2 349 . 1 1 36 36 VAL HG22 H 1 0.967 . . 4 . . . . . . . . 5461 2 350 . 1 1 36 36 VAL HG23 H 1 0.967 . . 4 . . . . . . . . 5461 2 351 . 1 1 36 36 VAL CG1 C 13 22.257 . . 2 . . . . . . . . 5461 2 352 . 1 1 36 36 VAL HG11 H 1 1.177 . . 4 . . . . . . . . 5461 2 353 . 1 1 36 36 VAL HG12 H 1 1.177 . . 4 . . . . . . . . 5461 2 354 . 1 1 36 36 VAL HG13 H 1 1.177 . . 4 . . . . . . . . 5461 2 355 . 1 1 37 37 ARG N N 15 125.012 . . 1 . . . . . . . . 5461 2 356 . 1 1 37 37 ARG H H 1 9.624 . . 1 . . . . . . . . 5461 2 357 . 1 1 37 37 ARG CA C 13 53.001 . . 1 . . . . . . . . 5461 2 358 . 1 1 37 37 ARG HA H 1 5.472 . . 1 . . . . . . . . 5461 2 359 . 1 1 37 37 ARG CB C 13 33.977 . . 1 . . . . . . . . 5461 2 360 . 1 1 37 37 ARG HB3 H 1 1.579 . . 2 . . . . . . . . 5461 2 361 . 1 1 37 37 ARG HB2 H 1 2.268 . . 2 . . . . . . . . 5461 2 362 . 1 1 37 37 ARG CG C 13 26.740 . . 1 . . . . . . . . 5461 2 363 . 1 1 37 37 ARG HG2 H 1 1.580 . . 2 . . . . . . . . 5461 2 364 . 1 1 37 37 ARG CD C 13 44.153 . . 1 . . . . . . . . 5461 2 365 . 1 1 37 37 ARG HD3 H 1 2.746 . . 2 . . . . . . . . 5461 2 366 . 1 1 37 37 ARG HD2 H 1 3.244 . . 2 . . . . . . . . 5461 2 367 . 1 1 37 37 ARG NE N 15 117.931 . . 1 . . . . . . . . 5461 2 368 . 1 1 37 37 ARG HE H 1 7.175 . . 1 . . . . . . . . 5461 2 369 . 1 1 38 38 ASP N N 15 123.201 . . 1 . . . . . . . . 5461 2 370 . 1 1 38 38 ASP H H 1 9.006 . . 1 . . . . . . . . 5461 2 371 . 1 1 38 38 ASP CA C 13 55.629 . . 1 . . . . . . . . 5461 2 372 . 1 1 38 38 ASP HA H 1 4.894 . . 1 . . . . . . . . 5461 2 373 . 1 1 38 38 ASP CB C 13 41.015 . . 1 . . . . . . . . 5461 2 374 . 1 1 38 38 ASP HB3 H 1 2.730 . . 2 . . . . . . . . 5461 2 375 . 1 1 38 38 ASP HB2 H 1 2.944 . . 2 . . . . . . . . 5461 2 376 . 1 1 39 39 SER N N 15 118.730 . . 1 . . . . . . . . 5461 2 377 . 1 1 39 39 SER H H 1 8.204 . . 1 . . . . . . . . 5461 2 378 . 1 1 39 39 SER CA C 13 56.378 . . 1 . . . . . . . . 5461 2 379 . 1 1 39 39 SER HA H 1 4.754 . . 1 . . . . . . . . 5461 2 380 . 1 1 39 39 SER CB C 13 63.235 . . 1 . . . . . . . . 5461 2 381 . 1 1 39 39 SER HB2 H 1 3.888 . . 2 . . . . . . . . 5461 2 382 . 1 1 40 40 ARG N N 15 124.032 . . 1 . . . . . . . . 5461 2 383 . 1 1 40 40 ARG H H 1 9.052 . . 1 . . . . . . . . 5461 2 384 . 1 1 40 40 ARG CA C 13 58.714 . . 1 . . . . . . . . 5461 2 385 . 1 1 40 40 ARG CB C 13 30.329 . . 1 . . . . . . . . 5461 2 386 . 1 1 41 41 THR N N 15 118.972 . . 1 . . . . . . . . 5461 2 387 . 1 1 41 41 THR H H 1 8.158 . . 1 . . . . . . . . 5461 2 388 . 1 1 41 41 THR CA C 13 60.387 . . 1 . . . . . . . . 5461 2 389 . 1 1 41 41 THR HA H 1 4.515 . . 1 . . . . . . . . 5461 2 390 . 1 1 41 41 THR CB C 13 68.917 . . 1 . . . . . . . . 5461 2 391 . 1 1 41 41 THR HB H 1 3.997 . . 1 . . . . . . . . 5461 2 392 . 1 1 41 41 THR CG2 C 13 21.374 . . 1 . . . . . . . . 5461 2 393 . 1 1 41 41 THR HG21 H 1 1.220 . . 1 . . . . . . . . 5461 2 394 . 1 1 41 41 THR HG22 H 1 1.220 . . 1 . . . . . . . . 5461 2 395 . 1 1 41 41 THR HG23 H 1 1.220 . . 1 . . . . . . . . 5461 2 396 . 1 1 42 42 PRO CA C 13 63.953 . . 1 . . . . . . . . 5461 2 397 . 1 1 42 42 PRO HA H 1 4.466 . . 1 . . . . . . . . 5461 2 398 . 1 1 42 42 PRO CB C 13 32.230 . . 1 . . . . . . . . 5461 2 399 . 1 1 42 42 PRO HB3 H 1 1.985 . . 2 . . . . . . . . 5461 2 400 . 1 1 42 42 PRO HB2 H 1 2.306 . . 2 . . . . . . . . 5461 2 401 . 1 1 42 42 PRO HG2 H 1 2.046 . . 2 . . . . . . . . 5461 2 402 . 1 1 42 42 PRO CD C 13 50.746 . . 1 . . . . . . . . 5461 2 403 . 1 1 42 42 PRO HD3 H 1 3.736 . . 2 . . . . . . . . 5461 2 404 . 1 1 42 42 PRO HD2 H 1 3.769 . . 2 . . . . . . . . 5461 2 405 . 1 1 43 43 GLY N N 15 111.990 . . 1 . . . . . . . . 5461 2 406 . 1 1 43 43 GLY H H 1 8.595 . . 1 . . . . . . . . 5461 2 407 . 1 1 43 43 GLY CA C 13 45.344 . . 1 . . . . . . . . 5461 2 408 . 1 1 43 43 GLY HA3 H 1 3.696 . . 2 . . . . . . . . 5461 2 409 . 1 1 43 43 GLY HA2 H 1 4.200 . . 2 . . . . . . . . 5461 2 410 . 1 1 44 44 THR N N 15 111.780 . . 1 . . . . . . . . 5461 2 411 . 1 1 44 44 THR H H 1 7.471 . . 1 . . . . . . . . 5461 2 412 . 1 1 44 44 THR CA C 13 60.464 . . 1 . . . . . . . . 5461 2 413 . 1 1 44 44 THR HA H 1 4.799 . . 1 . . . . . . . . 5461 2 414 . 1 1 44 44 THR CB C 13 72.012 . . 1 . . . . . . . . 5461 2 415 . 1 1 44 44 THR HB H 1 4.369 . . 1 . . . . . . . . 5461 2 416 . 1 1 44 44 THR CG2 C 13 21.694 . . 1 . . . . . . . . 5461 2 417 . 1 1 44 44 THR HG21 H 1 1.125 . . 1 . . . . . . . . 5461 2 418 . 1 1 44 44 THR HG22 H 1 1.125 . . 1 . . . . . . . . 5461 2 419 . 1 1 44 44 THR HG23 H 1 1.125 . . 1 . . . . . . . . 5461 2 420 . 1 1 45 45 TYR N N 15 123.208 . . 1 . . . . . . . . 5461 2 421 . 1 1 45 45 TYR H H 1 9.683 . . 1 . . . . . . . . 5461 2 422 . 1 1 45 45 TYR CA C 13 58.509 . . 1 . . . . . . . . 5461 2 423 . 1 1 45 45 TYR HA H 1 5.413 . . 1 . . . . . . . . 5461 2 424 . 1 1 45 45 TYR CB C 13 43.462 . . 1 . . . . . . . . 5461 2 425 . 1 1 45 45 TYR HB3 H 1 3.122 . . 2 . . . . . . . . 5461 2 426 . 1 1 45 45 TYR HB2 H 1 2.681 . . 2 . . . . . . . . 5461 2 427 . 1 1 45 45 TYR CD1 C 13 130.469 . . 2 . . . . . . . . 5461 2 428 . 1 1 45 45 TYR HD1 H 1 7.126 . . 2 . . . . . . . . 5461 2 429 . 1 1 45 45 TYR CE1 C 13 115.029 . . 2 . . . . . . . . 5461 2 430 . 1 1 45 45 TYR HE1 H 1 6.808 . . 2 . . . . . . . . 5461 2 431 . 1 1 45 45 TYR HD2 H 1 7.120 . . 2 . . . . . . . . 5461 2 432 . 1 1 46 46 THR N N 15 118.956 . . 1 . . . . . . . . 5461 2 433 . 1 1 46 46 THR H H 1 9.401 . . 1 . . . . . . . . 5461 2 434 . 1 1 46 46 THR CA C 13 61.937 . . 1 . . . . . . . . 5461 2 435 . 1 1 46 46 THR HA H 1 5.148 . . 1 . . . . . . . . 5461 2 436 . 1 1 46 46 THR CB C 13 73.067 . . 1 . . . . . . . . 5461 2 437 . 1 1 46 46 THR HB H 1 3.680 . . 1 . . . . . . . . 5461 2 438 . 1 1 46 46 THR CG2 C 13 23.469 . . 1 . . . . . . . . 5461 2 439 . 1 1 46 46 THR HG21 H 1 1.241 . . 1 . . . . . . . . 5461 2 440 . 1 1 46 46 THR HG22 H 1 1.241 . . 1 . . . . . . . . 5461 2 441 . 1 1 46 46 THR HG23 H 1 1.241 . . 1 . . . . . . . . 5461 2 442 . 1 1 47 47 VAL N N 15 126.880 . . 1 . . . . . . . . 5461 2 443 . 1 1 47 47 VAL H H 1 9.519 . . 1 . . . . . . . . 5461 2 444 . 1 1 47 47 VAL CA C 13 61.078 . . 1 . . . . . . . . 5461 2 445 . 1 1 47 47 VAL HA H 1 5.063 . . 1 . . . . . . . . 5461 2 446 . 1 1 47 47 VAL CB C 13 33.811 . . 1 . . . . . . . . 5461 2 447 . 1 1 47 47 VAL HB H 1 2.265 . . 1 . . . . . . . . 5461 2 448 . 1 1 47 47 VAL HG21 H 1 0.929 . . 4 . . . . . . . . 5461 2 449 . 1 1 47 47 VAL HG22 H 1 0.929 . . 4 . . . . . . . . 5461 2 450 . 1 1 47 47 VAL HG23 H 1 0.929 . . 4 . . . . . . . . 5461 2 451 . 1 1 47 47 VAL CG1 C 13 21.877 . . 2 . . . . . . . . 5461 2 452 . 1 1 47 47 VAL HG11 H 1 0.924 . . 4 . . . . . . . . 5461 2 453 . 1 1 47 47 VAL HG12 H 1 0.924 . . 4 . . . . . . . . 5461 2 454 . 1 1 47 47 VAL HG13 H 1 0.924 . . 4 . . . . . . . . 5461 2 455 . 1 1 48 48 SER N N 15 126.803 . . 1 . . . . . . . . 5461 2 456 . 1 1 48 48 SER H H 1 9.121 . . 1 . . . . . . . . 5461 2 457 . 1 1 48 48 SER CA C 13 58.617 . . 1 . . . . . . . . 5461 2 458 . 1 1 48 48 SER HA H 1 5.668 . . 1 . . . . . . . . 5461 2 459 . 1 1 48 48 SER CB C 13 65.790 . . 1 . . . . . . . . 5461 2 460 . 1 1 48 48 SER HB3 H 1 3.618 . . 2 . . . . . . . . 5461 2 461 . 1 1 48 48 SER HB2 H 1 3.451 . . 2 . . . . . . . . 5461 2 462 . 1 1 49 49 VAL N N 15 122.860 . . 1 . . . . . . . . 5461 2 463 . 1 1 49 49 VAL H H 1 9.119 . . 1 . . . . . . . . 5461 2 464 . 1 1 49 49 VAL CA C 13 59.505 . . 1 . . . . . . . . 5461 2 465 . 1 1 49 49 VAL HA H 1 5.545 . . 1 . . . . . . . . 5461 2 466 . 1 1 49 49 VAL CB C 13 36.539 . . 1 . . . . . . . . 5461 2 467 . 1 1 49 49 VAL HB H 1 1.858 . . 1 . . . . . . . . 5461 2 468 . 1 1 49 49 VAL CG2 C 13 19.772 . . 2 . . . . . . . . 5461 2 469 . 1 1 49 49 VAL HG21 H 1 0.950 . . 4 . . . . . . . . 5461 2 470 . 1 1 49 49 VAL HG22 H 1 0.950 . . 4 . . . . . . . . 5461 2 471 . 1 1 49 49 VAL HG23 H 1 0.950 . . 4 . . . . . . . . 5461 2 472 . 1 1 49 49 VAL CG1 C 13 22.681 . . 2 . . . . . . . . 5461 2 473 . 1 1 49 49 VAL HG11 H 1 0.964 . . 4 . . . . . . . . 5461 2 474 . 1 1 49 49 VAL HG12 H 1 0.964 . . 4 . . . . . . . . 5461 2 475 . 1 1 49 49 VAL HG13 H 1 0.964 . . 4 . . . . . . . . 5461 2 476 . 1 1 50 50 PHE N N 15 129.375 . . 1 . . . . . . . . 5461 2 477 . 1 1 50 50 PHE H H 1 9.147 . . 1 . . . . . . . . 5461 2 478 . 1 1 50 50 PHE CA C 13 57.345 . . 1 . . . . . . . . 5461 2 479 . 1 1 50 50 PHE HA H 1 4.903 . . 1 . . . . . . . . 5461 2 480 . 1 1 50 50 PHE CB C 13 41.651 . . 1 . . . . . . . . 5461 2 481 . 1 1 50 50 PHE HB3 H 1 2.674 . . 2 . . . . . . . . 5461 2 482 . 1 1 50 50 PHE HB2 H 1 3.568 . . 2 . . . . . . . . 5461 2 483 . 1 1 50 50 PHE HD2 H 1 7.017 . . 2 . . . . . . . . 5461 2 484 . 1 1 50 50 PHE HE1 H 1 7.175 . . 2 . . . . . . . . 5461 2 485 . 1 1 50 50 PHE HZ H 1 7.270 . . 1 . . . . . . . . 5461 2 486 . 1 1 51 51 THR N N 15 123.936 . . 1 . . . . . . . . 5461 2 487 . 1 1 51 51 THR H H 1 8.424 . . 1 . . . . . . . . 5461 2 488 . 1 1 51 51 THR CA C 13 59.672 . . 1 . . . . . . . . 5461 2 489 . 1 1 51 51 THR HA H 1 4.898 . . 1 . . . . . . . . 5461 2 490 . 1 1 51 51 THR CB C 13 71.108 . . 1 . . . . . . . . 5461 2 491 . 1 1 51 51 THR HB H 1 3.997 . . 1 . . . . . . . . 5461 2 492 . 1 1 51 51 THR CG2 C 13 19.975 . . 1 . . . . . . . . 5461 2 493 . 1 1 51 51 THR HG21 H 1 1.046 . . 1 . . . . . . . . 5461 2 494 . 1 1 51 51 THR HG22 H 1 1.046 . . 1 . . . . . . . . 5461 2 495 . 1 1 51 51 THR HG23 H 1 1.046 . . 1 . . . . . . . . 5461 2 496 . 1 1 52 52 LYS N N 15 125.533 . . 1 . . . . . . . . 5461 2 497 . 1 1 52 52 LYS H H 1 9.392 . . 1 . . . . . . . . 5461 2 498 . 1 1 52 52 LYS CA C 13 55.313 . . 1 . . . . . . . . 5461 2 499 . 1 1 52 52 LYS HA H 1 4.563 . . 1 . . . . . . . . 5461 2 500 . 1 1 52 52 LYS CB C 13 33.829 . . 1 . . . . . . . . 5461 2 501 . 1 1 52 52 LYS HB2 H 1 1.732 . . 2 . . . . . . . . 5461 2 502 . 1 1 52 52 LYS CG C 13 25.186 . . 1 . . . . . . . . 5461 2 503 . 1 1 52 52 LYS HG2 H 1 1.371 . . 2 . . . . . . . . 5461 2 504 . 1 1 52 52 LYS CD C 13 29.926 . . 1 . . . . . . . . 5461 2 505 . 1 1 52 52 LYS HD2 H 1 1.786 . . 2 . . . . . . . . 5461 2 506 . 1 1 52 52 LYS CE C 13 42.193 . . 1 . . . . . . . . 5461 2 507 . 1 1 52 52 LYS HE2 H 1 3.094 . . 2 . . . . . . . . 5461 2 508 . 1 1 53 53 ALA N N 15 127.226 . . 1 . . . . . . . . 5461 2 509 . 1 1 53 53 ALA H H 1 8.587 . . 1 . . . . . . . . 5461 2 510 . 1 1 53 53 ALA CA C 13 52.916 . . 1 . . . . . . . . 5461 2 511 . 1 1 53 53 ALA HA H 1 4.268 . . 1 . . . . . . . . 5461 2 512 . 1 1 53 53 ALA CB C 13 19.515 . . 1 . . . . . . . . 5461 2 513 . 1 1 53 53 ALA HB1 H 1 1.421 . . 1 . . . . . . . . 5461 2 514 . 1 1 53 53 ALA HB2 H 1 1.421 . . 1 . . . . . . . . 5461 2 515 . 1 1 53 53 ALA HB3 H 1 1.421 . . 1 . . . . . . . . 5461 2 516 . 1 1 54 54 ILE N N 15 119.897 . . 1 . . . . . . . . 5461 2 517 . 1 1 54 54 ILE H H 1 7.974 . . 1 . . . . . . . . 5461 2 518 . 1 1 54 54 ILE CA C 13 61.944 . . 1 . . . . . . . . 5461 2 519 . 1 1 54 54 ILE HA H 1 4.113 . . 1 . . . . . . . . 5461 2 520 . 1 1 54 54 ILE CB C 13 38.497 . . 1 . . . . . . . . 5461 2 521 . 1 1 54 54 ILE HB H 1 1.897 . . 1 . . . . . . . . 5461 2 522 . 1 1 54 54 ILE CG1 C 13 27.673 . . 2 . . . . . . . . 5461 2 523 . 1 1 54 54 ILE HG13 H 1 1.207 . . 9 . . . . . . . . 5461 2 524 . 1 1 54 54 ILE HG12 H 1 1.495 . . 9 . . . . . . . . 5461 2 525 . 1 1 54 54 ILE CD1 C 13 12.943 . . 1 . . . . . . . . 5461 2 526 . 1 1 54 54 ILE HD11 H 1 0.879 . . 1 . . . . . . . . 5461 2 527 . 1 1 54 54 ILE HD12 H 1 0.879 . . 1 . . . . . . . . 5461 2 528 . 1 1 54 54 ILE HD13 H 1 0.879 . . 1 . . . . . . . . 5461 2 529 . 1 1 54 54 ILE CG2 C 13 17.910 . . 2 . . . . . . . . 5461 2 530 . 1 1 54 54 ILE HG21 H 1 0.959 . . 4 . . . . . . . . 5461 2 531 . 1 1 54 54 ILE HG22 H 1 0.959 . . 4 . . . . . . . . 5461 2 532 . 1 1 54 54 ILE HG23 H 1 0.959 . . 4 . . . . . . . . 5461 2 533 . 1 1 55 55 ILE N N 15 121.778 . . 1 . . . . . . . . 5461 2 534 . 1 1 55 55 ILE H H 1 8.185 . . 1 . . . . . . . . 5461 2 535 . 1 1 55 55 ILE CA C 13 63.372 . . 1 . . . . . . . . 5461 2 536 . 1 1 55 55 ILE HA H 1 4.014 . . 1 . . . . . . . . 5461 2 537 . 1 1 55 55 ILE CB C 13 37.832 . . 1 . . . . . . . . 5461 2 538 . 1 1 55 55 ILE HB H 1 2.101 . . 1 . . . . . . . . 5461 2 539 . 1 1 55 55 ILE CG1 C 13 27.702 . . 2 . . . . . . . . 5461 2 540 . 1 1 55 55 ILE HG13 H 1 1.259 . . 9 . . . . . . . . 5461 2 541 . 1 1 55 55 ILE HG12 H 1 1.540 . . 9 . . . . . . . . 5461 2 542 . 1 1 55 55 ILE CD1 C 13 12.943 . . 1 . . . . . . . . 5461 2 543 . 1 1 55 55 ILE HD11 H 1 0.915 . . 1 . . . . . . . . 5461 2 544 . 1 1 55 55 ILE HD12 H 1 0.915 . . 1 . . . . . . . . 5461 2 545 . 1 1 55 55 ILE HD13 H 1 0.915 . . 1 . . . . . . . . 5461 2 546 . 1 1 55 55 ILE CG2 C 13 17.735 . . 2 . . . . . . . . 5461 2 547 . 1 1 55 55 ILE HG21 H 1 0.969 . . 4 . . . . . . . . 5461 2 548 . 1 1 55 55 ILE HG22 H 1 0.969 . . 4 . . . . . . . . 5461 2 549 . 1 1 55 55 ILE HG23 H 1 0.969 . . 4 . . . . . . . . 5461 2 550 . 1 1 56 56 SER N N 15 117.268 . . 1 . . . . . . . . 5461 2 551 . 1 1 56 56 SER H H 1 8.117 . . 1 . . . . . . . . 5461 2 552 . 1 1 56 56 SER CA C 13 58.992 . . 1 . . . . . . . . 5461 2 553 . 1 1 56 56 SER HA H 1 4.471 . . 1 . . . . . . . . 5461 2 554 . 1 1 56 56 SER CB C 13 63.898 . . 1 . . . . . . . . 5461 2 555 . 1 1 56 56 SER HB2 H 1 3.972 . . 2 . . . . . . . . 5461 2 556 . 1 1 57 57 GLU N N 15 119.281 . . 1 . . . . . . . . 5461 2 557 . 1 1 57 57 GLU H H 1 8.109 . . 1 . . . . . . . . 5461 2 558 . 1 1 57 57 GLU CA C 13 57.069 . . 1 . . . . . . . . 5461 2 559 . 1 1 57 57 GLU HA H 1 4.298 . . 1 . . . . . . . . 5461 2 560 . 1 1 57 57 GLU CB C 13 29.931 . . 1 . . . . . . . . 5461 2 561 . 1 1 57 57 GLU HB3 H 1 2.054 . . 2 . . . . . . . . 5461 2 562 . 1 1 57 57 GLU HB2 H 1 2.222 . . 2 . . . . . . . . 5461 2 563 . 1 1 57 57 GLU CG C 13 36.703 . . 1 . . . . . . . . 5461 2 564 . 1 1 57 57 GLU HG2 H 1 2.259 . . 2 . . . . . . . . 5461 2 565 . 1 1 58 58 ASN N N 15 118.816 . . 1 . . . . . . . . 5461 2 566 . 1 1 58 58 ASN H H 1 8.053 . . 1 . . . . . . . . 5461 2 567 . 1 1 58 58 ASN CA C 13 51.570 . . 1 . . . . . . . . 5461 2 568 . 1 1 58 58 ASN HA H 1 5.032 . . 1 . . . . . . . . 5461 2 569 . 1 1 58 58 ASN CB C 13 38.771 . . 1 . . . . . . . . 5461 2 570 . 1 1 58 58 ASN HB3 H 1 2.612 . . 2 . . . . . . . . 5461 2 571 . 1 1 58 58 ASN HB2 H 1 2.815 . . 2 . . . . . . . . 5461 2 572 . 1 1 58 58 ASN ND2 N 15 113.636 . . 1 . . . . . . . . 5461 2 573 . 1 1 58 58 ASN HD21 H 1 7.530 . . 2 . . . . . . . . 5461 2 574 . 1 1 58 58 ASN HD22 H 1 7.023 . . 2 . . . . . . . . 5461 2 575 . 1 1 59 59 PRO CA C 13 63.174 . . 1 . . . . . . . . 5461 2 576 . 1 1 59 59 PRO HA H 1 4.415 . . 1 . . . . . . . . 5461 2 577 . 1 1 59 59 PRO CB C 13 33.479 . . 1 . . . . . . . . 5461 2 578 . 1 1 59 59 PRO HB3 H 1 1.546 . . 2 . . . . . . . . 5461 2 579 . 1 1 59 59 PRO HB2 H 1 2.023 . . 2 . . . . . . . . 5461 2 580 . 1 1 59 59 PRO CG C 13 27.879 . . 1 . . . . . . . . 5461 2 581 . 1 1 59 59 PRO HG2 H 1 2.145 . . 2 . . . . . . . . 5461 2 582 . 1 1 59 59 PRO CD C 13 50.694 . . 1 . . . . . . . . 5461 2 583 . 1 1 59 59 PRO HD3 H 1 3.692 . . 2 . . . . . . . . 5461 2 584 . 1 1 59 59 PRO HD2 H 1 3.971 . . 2 . . . . . . . . 5461 2 585 . 1 1 60 60 CYS N N 15 119.723 . . 1 . . . . . . . . 5461 2 586 . 1 1 60 60 CYS H H 1 8.565 . . 1 . . . . . . . . 5461 2 587 . 1 1 60 60 CYS CA C 13 57.142 . . 1 . . . . . . . . 5461 2 588 . 1 1 60 60 CYS HA H 1 4.628 . . 1 . . . . . . . . 5461 2 589 . 1 1 60 60 CYS CB C 13 30.260 . . 1 . . . . . . . . 5461 2 590 . 1 1 60 60 CYS HB2 H 1 2.756 . . 2 . . . . . . . . 5461 2 591 . 1 1 61 61 ILE N N 15 123.605 . . 1 . . . . . . . . 5461 2 592 . 1 1 61 61 ILE H H 1 8.495 . . 1 . . . . . . . . 5461 2 593 . 1 1 61 61 ILE CA C 13 57.836 . . 1 . . . . . . . . 5461 2 594 . 1 1 61 61 ILE HA H 1 4.854 . . 1 . . . . . . . . 5461 2 595 . 1 1 61 61 ILE CB C 13 36.627 . . 1 . . . . . . . . 5461 2 596 . 1 1 61 61 ILE HB H 1 1.875 . . 1 . . . . . . . . 5461 2 597 . 1 1 61 61 ILE CG1 C 13 28.193 . . 2 . . . . . . . . 5461 2 598 . 1 1 61 61 ILE HG13 H 1 1.393 . . 9 . . . . . . . . 5461 2 599 . 1 1 61 61 ILE HG12 H 1 1.622 . . 9 . . . . . . . . 5461 2 600 . 1 1 61 61 ILE CD1 C 13 12.943 . . 1 . . . . . . . . 5461 2 601 . 1 1 61 61 ILE HD11 H 1 0.836 . . 1 . . . . . . . . 5461 2 602 . 1 1 61 61 ILE HD12 H 1 0.836 . . 1 . . . . . . . . 5461 2 603 . 1 1 61 61 ILE HD13 H 1 0.836 . . 1 . . . . . . . . 5461 2 604 . 1 1 61 61 ILE CG2 C 13 19.370 . . 2 . . . . . . . . 5461 2 605 . 1 1 61 61 ILE HG21 H 1 0.401 . . 4 . . . . . . . . 5461 2 606 . 1 1 61 61 ILE HG22 H 1 0.401 . . 4 . . . . . . . . 5461 2 607 . 1 1 61 61 ILE HG23 H 1 0.401 . . 4 . . . . . . . . 5461 2 608 . 1 1 62 62 LYS N N 15 127.668 . . 1 . . . . . . . . 5461 2 609 . 1 1 62 62 LYS H H 1 8.770 . . 1 . . . . . . . . 5461 2 610 . 1 1 62 62 LYS CA C 13 53.059 . . 1 . . . . . . . . 5461 2 611 . 1 1 62 62 LYS HA H 1 4.383 . . 1 . . . . . . . . 5461 2 612 . 1 1 62 62 LYS CB C 13 34.914 . . 1 . . . . . . . . 5461 2 613 . 1 1 62 62 LYS HB3 H 1 1.326 . . 2 . . . . . . . . 5461 2 614 . 1 1 62 62 LYS HB2 H 1 1.488 . . 2 . . . . . . . . 5461 2 615 . 1 1 62 62 LYS CG C 13 24.682 . . 1 . . . . . . . . 5461 2 616 . 1 1 62 62 LYS HG2 H 1 1.214 . . 2 . . . . . . . . 5461 2 617 . 1 1 62 62 LYS CD C 13 28.407 . . 1 . . . . . . . . 5461 2 618 . 1 1 62 62 LYS HD2 H 1 1.566 . . 2 . . . . . . . . 5461 2 619 . 1 1 62 62 LYS CE C 13 42.177 . . 1 . . . . . . . . 5461 2 620 . 1 1 62 62 LYS HE2 H 1 2.800 . . 2 . . . . . . . . 5461 2 621 . 1 1 63 63 HIS N N 15 121.636 . . 1 . . . . . . . . 5461 2 622 . 1 1 63 63 HIS H H 1 8.258 . . 1 . . . . . . . . 5461 2 623 . 1 1 63 63 HIS CA C 13 54.472 . . 1 . . . . . . . . 5461 2 624 . 1 1 63 63 HIS HA H 1 5.365 . . 1 . . . . . . . . 5461 2 625 . 1 1 63 63 HIS CB C 13 32.771 . . 1 . . . . . . . . 5461 2 626 . 1 1 63 63 HIS HB3 H 1 2.552 . . 2 . . . . . . . . 5461 2 627 . 1 1 63 63 HIS HB2 H 1 2.825 . . 2 . . . . . . . . 5461 2 628 . 1 1 63 63 HIS CD2 C 13 117.805 . . 1 . . . . . . . . 5461 2 629 . 1 1 63 63 HIS HD2 H 1 7.082 . . 2 . . . . . . . . 5461 2 630 . 1 1 63 63 HIS CE1 C 13 134.654 . . 1 . . . . . . . . 5461 2 631 . 1 1 63 63 HIS HE1 H 1 7.313 . . 2 . . . . . . . . 5461 2 632 . 1 1 64 64 TYR N N 15 124.132 . . 1 . . . . . . . . 5461 2 633 . 1 1 64 64 TYR H H 1 9.857 . . 1 . . . . . . . . 5461 2 634 . 1 1 64 64 TYR CA C 13 56.542 . . 1 . . . . . . . . 5461 2 635 . 1 1 64 64 TYR HA H 1 4.839 . . 1 . . . . . . . . 5461 2 636 . 1 1 64 64 TYR CB C 13 40.569 . . 1 . . . . . . . . 5461 2 637 . 1 1 64 64 TYR HB3 H 1 2.828 . . 2 . . . . . . . . 5461 2 638 . 1 1 64 64 TYR HB2 H 1 2.993 . . 2 . . . . . . . . 5461 2 639 . 1 1 64 64 TYR CD1 C 13 130.484 . . 2 . . . . . . . . 5461 2 640 . 1 1 64 64 TYR HD2 H 1 7.062 . . 2 . . . . . . . . 5461 2 641 . 1 1 64 64 TYR CE1 C 13 115.195 . . 2 . . . . . . . . 5461 2 642 . 1 1 64 64 TYR HE1 H 1 6.706 . . 2 . . . . . . . . 5461 2 643 . 1 1 64 64 TYR HE2 H 1 6.697 . . 2 . . . . . . . . 5461 2 644 . 1 1 65 65 HIS N N 15 126.262 . . 1 . . . . . . . . 5461 2 645 . 1 1 65 65 HIS H H 1 9.084 . . 1 . . . . . . . . 5461 2 646 . 1 1 65 65 HIS CA C 13 57.088 . . 1 . . . . . . . . 5461 2 647 . 1 1 65 65 HIS HA H 1 4.923 . . 1 . . . . . . . . 5461 2 648 . 1 1 65 65 HIS CB C 13 30.698 . . 1 . . . . . . . . 5461 2 649 . 1 1 65 65 HIS HB2 H 1 3.080 . . 2 . . . . . . . . 5461 2 650 . 1 1 65 65 HIS CD2 C 13 116.886 . . 1 . . . . . . . . 5461 2 651 . 1 1 65 65 HIS HD2 H 1 7.294 . . 2 . . . . . . . . 5461 2 652 . 1 1 65 65 HIS CE1 C 13 135.222 . . 1 . . . . . . . . 5461 2 653 . 1 1 65 65 HIS HE1 H 1 7.894 . . 2 . . . . . . . . 5461 2 654 . 1 1 66 66 ILE N N 15 125.928 . . 1 . . . . . . . . 5461 2 655 . 1 1 66 66 ILE H H 1 8.867 . . 1 . . . . . . . . 5461 2 656 . 1 1 66 66 ILE CA C 13 63.175 . . 1 . . . . . . . . 5461 2 657 . 1 1 66 66 ILE HA H 1 4.067 . . 1 . . . . . . . . 5461 2 658 . 1 1 66 66 ILE CB C 13 36.248 . . 1 . . . . . . . . 5461 2 659 . 1 1 66 66 ILE HB H 1 2.258 . . 1 . . . . . . . . 5461 2 660 . 1 1 66 66 ILE CG1 C 13 28.419 . . 2 . . . . . . . . 5461 2 661 . 1 1 66 66 ILE HG13 H 1 0.783 . . 9 . . . . . . . . 5461 2 662 . 1 1 66 66 ILE HG12 H 1 1.787 . . 9 . . . . . . . . 5461 2 663 . 1 1 66 66 ILE CD1 C 13 13.930 . . 1 . . . . . . . . 5461 2 664 . 1 1 66 66 ILE HD11 H 1 0.803 . . 1 . . . . . . . . 5461 2 665 . 1 1 66 66 ILE HD12 H 1 0.803 . . 1 . . . . . . . . 5461 2 666 . 1 1 66 66 ILE HD13 H 1 0.803 . . 1 . . . . . . . . 5461 2 667 . 1 1 66 66 ILE CG2 C 13 18.733 . . 2 . . . . . . . . 5461 2 668 . 1 1 66 66 ILE HG21 H 1 0.997 . . 4 . . . . . . . . 5461 2 669 . 1 1 66 66 ILE HG22 H 1 0.997 . . 4 . . . . . . . . 5461 2 670 . 1 1 66 66 ILE HG23 H 1 0.997 . . 4 . . . . . . . . 5461 2 671 . 1 1 67 67 LYS N N 15 132.532 . . 1 . . . . . . . . 5461 2 672 . 1 1 67 67 LYS H H 1 8.785 . . 1 . . . . . . . . 5461 2 673 . 1 1 67 67 LYS CA C 13 55.369 . . 1 . . . . . . . . 5461 2 674 . 1 1 67 67 LYS HA H 1 4.291 . . 1 . . . . . . . . 5461 2 675 . 1 1 67 67 LYS CB C 13 32.561 . . 1 . . . . . . . . 5461 2 676 . 1 1 67 67 LYS HB3 H 1 0.295 . . 2 . . . . . . . . 5461 2 677 . 1 1 67 67 LYS HB2 H 1 1.329 . . 2 . . . . . . . . 5461 2 678 . 1 1 67 67 LYS CG C 13 25.685 . . 1 . . . . . . . . 5461 2 679 . 1 1 67 67 LYS HG2 H 1 1.360 . . 2 . . . . . . . . 5461 2 680 . 1 1 67 67 LYS CD C 13 28.968 . . 1 . . . . . . . . 5461 2 681 . 1 1 67 67 LYS HD2 H 1 1.687 . . 2 . . . . . . . . 5461 2 682 . 1 1 67 67 LYS CE C 13 42.687 . . 1 . . . . . . . . 5461 2 683 . 1 1 67 67 LYS HE2 H 1 3.125 . . 2 . . . . . . . . 5461 2 684 . 1 1 68 68 GLU N N 15 116.634 . . 1 . . . . . . . . 5461 2 685 . 1 1 68 68 GLU H H 1 8.014 . . 1 . . . . . . . . 5461 2 686 . 1 1 68 68 GLU CA C 13 53.138 . . 1 . . . . . . . . 5461 2 687 . 1 1 68 68 GLU HA H 1 5.464 . . 1 . . . . . . . . 5461 2 688 . 1 1 68 68 GLU CB C 13 33.146 . . 1 . . . . . . . . 5461 2 689 . 1 1 68 68 GLU HB2 H 1 1.932 . . 2 . . . . . . . . 5461 2 690 . 1 1 68 68 GLU CG C 13 36.447 . . 1 . . . . . . . . 5461 2 691 . 1 1 68 68 GLU HG3 H 1 2.263 . . 2 . . . . . . . . 5461 2 692 . 1 1 68 68 GLU HG2 H 1 2.361 . . 2 . . . . . . . . 5461 2 693 . 1 1 69 69 THR N N 15 114.130 . . 1 . . . . . . . . 5461 2 694 . 1 1 69 69 THR H H 1 8.681 . . 1 . . . . . . . . 5461 2 695 . 1 1 69 69 THR CA C 13 60.528 . . 1 . . . . . . . . 5461 2 696 . 1 1 69 69 THR HA H 1 4.683 . . 1 . . . . . . . . 5461 2 697 . 1 1 69 69 THR CB C 13 70.343 . . 1 . . . . . . . . 5461 2 698 . 1 1 69 69 THR HB H 1 4.595 . . 1 . . . . . . . . 5461 2 699 . 1 1 69 69 THR CG2 C 13 23.361 . . 1 . . . . . . . . 5461 2 700 . 1 1 69 69 THR HG21 H 1 1.229 . . 1 . . . . . . . . 5461 2 701 . 1 1 69 69 THR HG22 H 1 1.229 . . 1 . . . . . . . . 5461 2 702 . 1 1 69 69 THR HG23 H 1 1.229 . . 1 . . . . . . . . 5461 2 703 . 1 1 70 70 ASN N N 15 115.729 . . 1 . . . . . . . . 5461 2 704 . 1 1 70 70 ASN H H 1 8.468 . . 1 . . . . . . . . 5461 2 705 . 1 1 70 70 ASN CA C 13 52.565 . . 1 . . . . . . . . 5461 2 706 . 1 1 70 70 ASN HA H 1 4.978 . . 1 . . . . . . . . 5461 2 707 . 1 1 70 70 ASN CB C 13 38.257 . . 1 . . . . . . . . 5461 2 708 . 1 1 70 70 ASN HB3 H 1 2.789 . . 2 . . . . . . . . 5461 2 709 . 1 1 70 70 ASN HB2 H 1 2.978 . . 2 . . . . . . . . 5461 2 710 . 1 1 70 70 ASN ND2 N 15 113.133 . . 1 . . . . . . . . 5461 2 711 . 1 1 70 70 ASN HD21 H 1 7.598 . . 2 . . . . . . . . 5461 2 712 . 1 1 70 70 ASN HD22 H 1 6.929 . . 2 . . . . . . . . 5461 2 713 . 1 1 71 71 ASP N N 15 117.988 . . 1 . . . . . . . . 5461 2 714 . 1 1 71 71 ASP H H 1 7.259 . . 1 . . . . . . . . 5461 2 715 . 1 1 71 71 ASP CA C 13 54.596 . . 1 . . . . . . . . 5461 2 716 . 1 1 71 71 ASP HA H 1 4.479 . . 1 . . . . . . . . 5461 2 717 . 1 1 71 71 ASP CB C 13 44.135 . . 1 . . . . . . . . 5461 2 718 . 1 1 71 71 ASP HB3 H 1 2.726 . . 2 . . . . . . . . 5461 2 719 . 1 1 71 71 ASP HB2 H 1 2.371 . . 2 . . . . . . . . 5461 2 720 . 1 1 72 72 SER N N 15 113.772 . . 1 . . . . . . . . 5461 2 721 . 1 1 72 72 SER H H 1 8.236 . . 1 . . . . . . . . 5461 2 722 . 1 1 72 72 SER CA C 13 54.453 . . 1 . . . . . . . . 5461 2 723 . 1 1 72 72 SER HA H 1 4.713 . . 1 . . . . . . . . 5461 2 724 . 1 1 72 72 SER CB C 13 64.233 . . 1 . . . . . . . . 5461 2 725 . 1 1 72 72 SER HB3 H 1 3.803 . . 2 . . . . . . . . 5461 2 726 . 1 1 72 72 SER HB2 H 1 3.645 . . 2 . . . . . . . . 5461 2 727 . 1 1 73 73 PRO CA C 13 63.017 . . 1 . . . . . . . . 5461 2 728 . 1 1 73 73 PRO HA H 1 4.826 . . 1 . . . . . . . . 5461 2 729 . 1 1 73 73 PRO CB C 13 34.791 . . 1 . . . . . . . . 5461 2 730 . 1 1 73 73 PRO HB3 H 1 2.158 . . 2 . . . . . . . . 5461 2 731 . 1 1 73 73 PRO HB2 H 1 2.494 . . 2 . . . . . . . . 5461 2 732 . 1 1 73 73 PRO CG C 13 25.420 . . 1 . . . . . . . . 5461 2 733 . 1 1 73 73 PRO HG3 H 1 1.903 . . 2 . . . . . . . . 5461 2 734 . 1 1 73 73 PRO HG2 H 1 1.969 . . 2 . . . . . . . . 5461 2 735 . 1 1 73 73 PRO CD C 13 50.443 . . 1 . . . . . . . . 5461 2 736 . 1 1 73 73 PRO HD3 H 1 3.526 . . 2 . . . . . . . . 5461 2 737 . 1 1 73 73 PRO HD2 H 1 3.642 . . 2 . . . . . . . . 5461 2 738 . 1 1 74 74 LYS N N 15 120.159 . . 1 . . . . . . . . 5461 2 739 . 1 1 74 74 LYS H H 1 8.196 . . 1 . . . . . . . . 5461 2 740 . 1 1 74 74 LYS CA C 13 58.195 . . 1 . . . . . . . . 5461 2 741 . 1 1 74 74 LYS HA H 1 3.701 . . 1 . . . . . . . . 5461 2 742 . 1 1 74 74 LYS CB C 13 33.384 . . 1 . . . . . . . . 5461 2 743 . 1 1 74 74 LYS HB2 H 1 1.733 . . 2 . . . . . . . . 5461 2 744 . 1 1 74 74 LYS CG C 13 24.708 . . 1 . . . . . . . . 5461 2 745 . 1 1 74 74 LYS HG3 H 1 1.623 . . 2 . . . . . . . . 5461 2 746 . 1 1 74 74 LYS HG2 H 1 1.385 . . 2 . . . . . . . . 5461 2 747 . 1 1 74 74 LYS CD C 13 29.672 . . 1 . . . . . . . . 5461 2 748 . 1 1 74 74 LYS HD2 H 1 1.715 . . 2 . . . . . . . . 5461 2 749 . 1 1 74 74 LYS CE C 13 42.612 . . 1 . . . . . . . . 5461 2 750 . 1 1 74 74 LYS HE2 H 1 3.095 . . 2 . . . . . . . . 5461 2 751 . 1 1 75 75 ARG N N 15 120.358 . . 1 . . . . . . . . 5461 2 752 . 1 1 75 75 ARG H H 1 7.421 . . 1 . . . . . . . . 5461 2 753 . 1 1 75 75 ARG CA C 13 54.648 . . 1 . . . . . . . . 5461 2 754 . 1 1 75 75 ARG HA H 1 4.640 . . 1 . . . . . . . . 5461 2 755 . 1 1 75 75 ARG CB C 13 33.404 . . 1 . . . . . . . . 5461 2 756 . 1 1 75 75 ARG HB3 H 1 1.533 . . 2 . . . . . . . . 5461 2 757 . 1 1 75 75 ARG HB2 H 1 1.971 . . 2 . . . . . . . . 5461 2 758 . 1 1 75 75 ARG CG C 13 28.693 . . 1 . . . . . . . . 5461 2 759 . 1 1 75 75 ARG HG2 H 1 1.713 . . 2 . . . . . . . . 5461 2 760 . 1 1 75 75 ARG CD C 13 43.923 . . 1 . . . . . . . . 5461 2 761 . 1 1 75 75 ARG HD2 H 1 3.047 . . 2 . . . . . . . . 5461 2 762 . 1 1 75 75 ARG NE N 15 121.485 . . 1 . . . . . . . . 5461 2 763 . 1 1 75 75 ARG HE H 1 6.947 . . 1 . . . . . . . . 5461 2 764 . 1 1 76 76 TYR N N 15 116.189 . . 1 . . . . . . . . 5461 2 765 . 1 1 76 76 TYR H H 1 8.954 . . 1 . . . . . . . . 5461 2 766 . 1 1 76 76 TYR CA C 13 57.629 . . 1 . . . . . . . . 5461 2 767 . 1 1 76 76 TYR HA H 1 5.881 . . 1 . . . . . . . . 5461 2 768 . 1 1 76 76 TYR CB C 13 43.727 . . 1 . . . . . . . . 5461 2 769 . 1 1 76 76 TYR HB3 H 1 2.875 . . 2 . . . . . . . . 5461 2 770 . 1 1 76 76 TYR HB2 H 1 2.422 . . 2 . . . . . . . . 5461 2 771 . 1 1 76 76 TYR HD1 H 1 6.891 . . 2 . . . . . . . . 5461 2 772 . 1 1 76 76 TYR HE1 H 1 7.017 . . 2 . . . . . . . . 5461 2 773 . 1 1 76 76 TYR HE2 H 1 7.000 . . 2 . . . . . . . . 5461 2 774 . 1 1 76 76 TYR HD2 H 1 6.880 . . 2 . . . . . . . . 5461 2 775 . 1 1 77 77 TYR N N 15 117.064 . . 1 . . . . . . . . 5461 2 776 . 1 1 77 77 TYR H H 1 8.961 . . 1 . . . . . . . . 5461 2 777 . 1 1 77 77 TYR CA C 13 57.965 . . 1 . . . . . . . . 5461 2 778 . 1 1 77 77 TYR HA H 1 5.365 . . 1 . . . . . . . . 5461 2 779 . 1 1 77 77 TYR CB C 13 41.488 . . 1 . . . . . . . . 5461 2 780 . 1 1 77 77 TYR HB3 H 1 3.272 . . 2 . . . . . . . . 5461 2 781 . 1 1 77 77 TYR HB2 H 1 3.140 . . 2 . . . . . . . . 5461 2 782 . 1 1 77 77 TYR CD1 C 13 130.499 . . 2 . . . . . . . . 5461 2 783 . 1 1 77 77 TYR HD1 H 1 6.491 . . 2 . . . . . . . . 5461 2 784 . 1 1 77 77 TYR CE1 C 13 114.750 . . 2 . . . . . . . . 5461 2 785 . 1 1 77 77 TYR HE1 H 1 6.534 . . 2 . . . . . . . . 5461 2 786 . 1 1 77 77 TYR HE2 H 1 6.526 . . 2 . . . . . . . . 5461 2 787 . 1 1 77 77 TYR HD2 H 1 6.494 . . 2 . . . . . . . . 5461 2 788 . 1 1 78 78 VAL N N 15 115.378 . . 1 . . . . . . . . 5461 2 789 . 1 1 78 78 VAL H H 1 10.035 . . 1 . . . . . . . . 5461 2 790 . 1 1 78 78 VAL CA C 13 62.488 . . 1 . . . . . . . . 5461 2 791 . 1 1 78 78 VAL HA H 1 4.665 . . 1 . . . . . . . . 5461 2 792 . 1 1 78 78 VAL CB C 13 33.754 . . 1 . . . . . . . . 5461 2 793 . 1 1 78 78 VAL HB H 1 1.909 . . 1 . . . . . . . . 5461 2 794 . 1 1 78 78 VAL CG2 C 13 21.621 . . 2 . . . . . . . . 5461 2 795 . 1 1 78 78 VAL HG21 H 1 0.656 . . 4 . . . . . . . . 5461 2 796 . 1 1 78 78 VAL HG22 H 1 0.656 . . 4 . . . . . . . . 5461 2 797 . 1 1 78 78 VAL HG23 H 1 0.656 . . 4 . . . . . . . . 5461 2 798 . 1 1 78 78 VAL CG1 C 13 24.167 . . 2 . . . . . . . . 5461 2 799 . 1 1 78 78 VAL HG11 H 1 0.831 . . 4 . . . . . . . . 5461 2 800 . 1 1 78 78 VAL HG12 H 1 0.831 . . 4 . . . . . . . . 5461 2 801 . 1 1 78 78 VAL HG13 H 1 0.831 . . 4 . . . . . . . . 5461 2 802 . 1 1 79 79 ALA N N 15 129.091 . . 1 . . . . . . . . 5461 2 803 . 1 1 79 79 ALA H H 1 9.447 . . 1 . . . . . . . . 5461 2 804 . 1 1 79 79 ALA CA C 13 51.470 . . 1 . . . . . . . . 5461 2 805 . 1 1 79 79 ALA HA H 1 4.860 . . 1 . . . . . . . . 5461 2 806 . 1 1 79 79 ALA CB C 13 21.878 . . 1 . . . . . . . . 5461 2 807 . 1 1 79 79 ALA HB1 H 1 1.730 . . 1 . . . . . . . . 5461 2 808 . 1 1 79 79 ALA HB2 H 1 1.730 . . 1 . . . . . . . . 5461 2 809 . 1 1 79 79 ALA HB3 H 1 1.730 . . 1 . . . . . . . . 5461 2 810 . 1 1 80 80 GLU N N 15 122.324 . . 1 . . . . . . . . 5461 2 811 . 1 1 80 80 GLU H H 1 8.846 . . 1 . . . . . . . . 5461 2 812 . 1 1 80 80 GLU CA C 13 59.586 . . 1 . . . . . . . . 5461 2 813 . 1 1 80 80 GLU HA H 1 3.226 . . 1 . . . . . . . . 5461 2 814 . 1 1 80 80 GLU CB C 13 29.852 . . 1 . . . . . . . . 5461 2 815 . 1 1 80 80 GLU HB3 H 1 1.811 . . 2 . . . . . . . . 5461 2 816 . 1 1 80 80 GLU HB2 H 1 1.866 . . 2 . . . . . . . . 5461 2 817 . 1 1 80 80 GLU CG C 13 36.792 . . 1 . . . . . . . . 5461 2 818 . 1 1 80 80 GLU HG2 H 1 2.212 . . 2 . . . . . . . . 5461 2 819 . 1 1 81 81 LYS N N 15 114.546 . . 1 . . . . . . . . 5461 2 820 . 1 1 81 81 LYS H H 1 7.880 . . 1 . . . . . . . . 5461 2 821 . 1 1 81 81 LYS CA C 13 57.693 . . 1 . . . . . . . . 5461 2 822 . 1 1 81 81 LYS HA H 1 3.716 . . 1 . . . . . . . . 5461 2 823 . 1 1 81 81 LYS CB C 13 32.377 . . 1 . . . . . . . . 5461 2 824 . 1 1 81 81 LYS HB3 H 1 1.219 . . 2 . . . . . . . . 5461 2 825 . 1 1 81 81 LYS HB2 H 1 1.423 . . 2 . . . . . . . . 5461 2 826 . 1 1 81 81 LYS CG C 13 25.464 . . 1 . . . . . . . . 5461 2 827 . 1 1 81 81 LYS HG3 H 1 1.004 . . 2 . . . . . . . . 5461 2 828 . 1 1 81 81 LYS HG2 H 1 1.163 . . 2 . . . . . . . . 5461 2 829 . 1 1 81 81 LYS CD C 13 29.162 . . 1 . . . . . . . . 5461 2 830 . 1 1 81 81 LYS HD2 H 1 1.501 . . 2 . . . . . . . . 5461 2 831 . 1 1 81 81 LYS CE C 13 42.179 . . 1 . . . . . . . . 5461 2 832 . 1 1 81 81 LYS HE2 H 1 2.883 . . 2 . . . . . . . . 5461 2 833 . 1 1 82 82 TYR N N 15 121.908 . . 1 . . . . . . . . 5461 2 834 . 1 1 82 82 TYR H H 1 7.949 . . 1 . . . . . . . . 5461 2 835 . 1 1 82 82 TYR CA C 13 56.965 . . 1 . . . . . . . . 5461 2 836 . 1 1 82 82 TYR HA H 1 4.409 . . 1 . . . . . . . . 5461 2 837 . 1 1 82 82 TYR CB C 13 39.013 . . 1 . . . . . . . . 5461 2 838 . 1 1 82 82 TYR HB3 H 1 2.813 . . 2 . . . . . . . . 5461 2 839 . 1 1 82 82 TYR HB2 H 1 3.192 . . 2 . . . . . . . . 5461 2 840 . 1 1 82 82 TYR CD1 C 13 130.772 . . 2 . . . . . . . . 5461 2 841 . 1 1 82 82 TYR HD1 H 1 6.981 . . 2 . . . . . . . . 5461 2 842 . 1 1 82 82 TYR CE1 C 13 114.995 . . 2 . . . . . . . . 5461 2 843 . 1 1 82 82 TYR HE1 H 1 6.783 . . 2 . . . . . . . . 5461 2 844 . 1 1 82 82 TYR HE2 H 1 6.791 . . 2 . . . . . . . . 5461 2 845 . 1 1 82 82 TYR HD2 H 1 6.971 . . 2 . . . . . . . . 5461 2 846 . 1 1 83 83 VAL N N 15 121.568 . . 1 . . . . . . . . 5461 2 847 . 1 1 83 83 VAL H H 1 7.266 . . 1 . . . . . . . . 5461 2 848 . 1 1 83 83 VAL CA C 13 60.196 . . 1 . . . . . . . . 5461 2 849 . 1 1 83 83 VAL HA H 1 4.775 . . 1 . . . . . . . . 5461 2 850 . 1 1 83 83 VAL CB C 13 33.859 . . 1 . . . . . . . . 5461 2 851 . 1 1 83 83 VAL HB H 1 1.575 . . 1 . . . . . . . . 5461 2 852 . 1 1 83 83 VAL CG2 C 13 20.701 . . 2 . . . . . . . . 5461 2 853 . 1 1 83 83 VAL HG21 H 1 0.552 . . 4 . . . . . . . . 5461 2 854 . 1 1 83 83 VAL HG22 H 1 0.552 . . 4 . . . . . . . . 5461 2 855 . 1 1 83 83 VAL HG23 H 1 0.552 . . 4 . . . . . . . . 5461 2 856 . 1 1 83 83 VAL CG1 C 13 23.219 . . 2 . . . . . . . . 5461 2 857 . 1 1 83 83 VAL HG11 H 1 0.768 . . 4 . . . . . . . . 5461 2 858 . 1 1 83 83 VAL HG12 H 1 0.768 . . 4 . . . . . . . . 5461 2 859 . 1 1 83 83 VAL HG13 H 1 0.768 . . 4 . . . . . . . . 5461 2 860 . 1 1 84 84 PHE N N 15 121.937 . . 1 . . . . . . . . 5461 2 861 . 1 1 84 84 PHE H H 1 9.429 . . 1 . . . . . . . . 5461 2 862 . 1 1 84 84 PHE CA C 13 57.715 . . 1 . . . . . . . . 5461 2 863 . 1 1 84 84 PHE HA H 1 4.966 . . 1 . . . . . . . . 5461 2 864 . 1 1 84 84 PHE CB C 13 45.919 . . 1 . . . . . . . . 5461 2 865 . 1 1 84 84 PHE HB3 H 1 3.352 . . 2 . . . . . . . . 5461 2 866 . 1 1 84 84 PHE HB2 H 1 2.808 . . 2 . . . . . . . . 5461 2 867 . 1 1 84 84 PHE HD1 H 1 7.314 . . 2 . . . . . . . . 5461 2 868 . 1 1 84 84 PHE HE1 H 1 7.099 . . 2 . . . . . . . . 5461 2 869 . 1 1 84 84 PHE HZ H 1 6.143 . . 1 . . . . . . . . 5461 2 870 . 1 1 84 84 PHE HE2 H 1 7.092 . . 2 . . . . . . . . 5461 2 871 . 1 1 84 84 PHE HD2 H 1 7.304 . . 2 . . . . . . . . 5461 2 872 . 1 1 85 85 ASP N N 15 118.796 . . 1 . . . . . . . . 5461 2 873 . 1 1 85 85 ASP H H 1 9.272 . . 1 . . . . . . . . 5461 2 874 . 1 1 85 85 ASP CA C 13 56.638 . . 1 . . . . . . . . 5461 2 875 . 1 1 85 85 ASP HA H 1 4.739 . . 1 . . . . . . . . 5461 2 876 . 1 1 85 85 ASP CB C 13 41.560 . . 1 . . . . . . . . 5461 2 877 . 1 1 85 85 ASP HB3 H 1 2.982 . . 2 . . . . . . . . 5461 2 878 . 1 1 85 85 ASP HB2 H 1 2.682 . . 2 . . . . . . . . 5461 2 879 . 1 1 86 86 SER N N 15 111.209 . . 1 . . . . . . . . 5461 2 880 . 1 1 86 86 SER H H 1 7.745 . . 1 . . . . . . . . 5461 2 881 . 1 1 86 86 SER CA C 13 56.479 . . 1 . . . . . . . . 5461 2 882 . 1 1 86 86 SER HA H 1 4.890 . . 1 . . . . . . . . 5461 2 883 . 1 1 86 86 SER CB C 13 66.609 . . 1 . . . . . . . . 5461 2 884 . 1 1 86 86 SER HB2 H 1 4.005 . . 2 . . . . . . . . 5461 2 885 . 1 1 87 87 ILE N N 15 121.468 . . 1 . . . . . . . . 5461 2 886 . 1 1 87 87 ILE H H 1 9.047 . . 1 . . . . . . . . 5461 2 887 . 1 1 87 87 ILE CA C 13 66.722 . . 1 . . . . . . . . 5461 2 888 . 1 1 87 87 ILE HA H 1 3.655 . . 1 . . . . . . . . 5461 2 889 . 1 1 87 87 ILE CB C 13 35.622 . . 1 . . . . . . . . 5461 2 890 . 1 1 87 87 ILE HB H 1 1.568 . . 1 . . . . . . . . 5461 2 891 . 1 1 87 87 ILE CG1 C 13 30.687 . . 2 . . . . . . . . 5461 2 892 . 1 1 87 87 ILE HG13 H 1 0.346 . . 9 . . . . . . . . 5461 2 893 . 1 1 87 87 ILE HG12 H 1 0.648 . . 9 . . . . . . . . 5461 2 894 . 1 1 87 87 ILE CD1 C 13 14.201 . . 1 . . . . . . . . 5461 2 895 . 1 1 87 87 ILE HD11 H 1 0.559 . . 1 . . . . . . . . 5461 2 896 . 1 1 87 87 ILE HD12 H 1 0.559 . . 1 . . . . . . . . 5461 2 897 . 1 1 87 87 ILE HD13 H 1 0.559 . . 1 . . . . . . . . 5461 2 898 . 1 1 87 87 ILE CG2 C 13 17.412 . . 2 . . . . . . . . 5461 2 899 . 1 1 87 87 ILE HG21 H 1 0.579 . . 4 . . . . . . . . 5461 2 900 . 1 1 87 87 ILE HG22 H 1 0.579 . . 4 . . . . . . . . 5461 2 901 . 1 1 87 87 ILE HG23 H 1 0.579 . . 4 . . . . . . . . 5461 2 902 . 1 1 88 88 PRO CA C 13 66.747 . . 1 . . . . . . . . 5461 2 903 . 1 1 88 88 PRO HA H 1 4.022 . . 1 . . . . . . . . 5461 2 904 . 1 1 88 88 PRO CB C 13 31.062 . . 1 . . . . . . . . 5461 2 905 . 1 1 88 88 PRO HB3 H 1 1.722 . . 2 . . . . . . . . 5461 2 906 . 1 1 88 88 PRO HB2 H 1 2.133 . . 2 . . . . . . . . 5461 2 907 . 1 1 88 88 PRO CG C 13 29.443 . . 1 . . . . . . . . 5461 2 908 . 1 1 88 88 PRO HG3 H 1 1.385 . . 2 . . . . . . . . 5461 2 909 . 1 1 88 88 PRO HG2 H 1 2.260 . . 2 . . . . . . . . 5461 2 910 . 1 1 88 88 PRO CD C 13 49.443 . . 1 . . . . . . . . 5461 2 911 . 1 1 88 88 PRO HD3 H 1 3.454 . . 2 . . . . . . . . 5461 2 912 . 1 1 88 88 PRO HD2 H 1 3.725 . . 2 . . . . . . . . 5461 2 913 . 1 1 89 89 LEU N N 15 117.231 . . 1 . . . . . . . . 5461 2 914 . 1 1 89 89 LEU H H 1 7.340 . . 1 . . . . . . . . 5461 2 915 . 1 1 89 89 LEU CA C 13 58.072 . . 1 . . . . . . . . 5461 2 916 . 1 1 89 89 LEU HA H 1 4.024 . . 1 . . . . . . . . 5461 2 917 . 1 1 89 89 LEU CB C 13 42.249 . . 1 . . . . . . . . 5461 2 918 . 1 1 89 89 LEU HB3 H 1 1.601 . . 2 . . . . . . . . 5461 2 919 . 1 1 89 89 LEU HB2 H 1 1.966 . . 2 . . . . . . . . 5461 2 920 . 1 1 89 89 LEU CG C 13 27.934 . . 1 . . . . . . . . 5461 2 921 . 1 1 89 89 LEU HG H 1 1.658 . . 1 . . . . . . . . 5461 2 922 . 1 1 89 89 LEU CD1 C 13 26.112 . . 2 . . . . . . . . 5461 2 923 . 1 1 89 89 LEU HD11 H 1 1.183 . . 4 . . . . . . . . 5461 2 924 . 1 1 89 89 LEU HD12 H 1 1.183 . . 4 . . . . . . . . 5461 2 925 . 1 1 89 89 LEU HD13 H 1 1.183 . . 4 . . . . . . . . 5461 2 926 . 1 1 89 89 LEU CD2 C 13 22.747 . . 2 . . . . . . . . 5461 2 927 . 1 1 89 89 LEU HD21 H 1 1.039 . . 4 . . . . . . . . 5461 2 928 . 1 1 89 89 LEU HD22 H 1 1.039 . . 4 . . . . . . . . 5461 2 929 . 1 1 89 89 LEU HD23 H 1 1.039 . . 4 . . . . . . . . 5461 2 930 . 1 1 90 90 LEU N N 15 124.979 . . 1 . . . . . . . . 5461 2 931 . 1 1 90 90 LEU H H 1 7.260 . . 1 . . . . . . . . 5461 2 932 . 1 1 90 90 LEU CA C 13 58.120 . . 1 . . . . . . . . 5461 2 933 . 1 1 90 90 LEU HA H 1 2.714 . . 1 . . . . . . . . 5461 2 934 . 1 1 90 90 LEU CB C 13 42.918 . . 1 . . . . . . . . 5461 2 935 . 1 1 90 90 LEU HB3 H 1 1.574 . . 2 . . . . . . . . 5461 2 936 . 1 1 90 90 LEU HB2 H 1 2.194 . . 2 . . . . . . . . 5461 2 937 . 1 1 90 90 LEU CG C 13 27.192 . . 1 . . . . . . . . 5461 2 938 . 1 1 90 90 LEU HG H 1 1.887 . . 1 . . . . . . . . 5461 2 939 . 1 1 90 90 LEU CD1 C 13 28.879 . . 2 . . . . . . . . 5461 2 940 . 1 1 90 90 LEU HD11 H 1 1.250 . . 4 . . . . . . . . 5461 2 941 . 1 1 90 90 LEU HD12 H 1 1.250 . . 4 . . . . . . . . 5461 2 942 . 1 1 90 90 LEU HD13 H 1 1.250 . . 4 . . . . . . . . 5461 2 943 . 1 1 90 90 LEU CD2 C 13 25.216 . . 2 . . . . . . . . 5461 2 944 . 1 1 90 90 LEU HD21 H 1 0.703 . . 4 . . . . . . . . 5461 2 945 . 1 1 90 90 LEU HD22 H 1 0.703 . . 4 . . . . . . . . 5461 2 946 . 1 1 90 90 LEU HD23 H 1 0.703 . . 4 . . . . . . . . 5461 2 947 . 1 1 91 91 ILE N N 15 120.063 . . 1 . . . . . . . . 5461 2 948 . 1 1 91 91 ILE H H 1 8.018 . . 1 . . . . . . . . 5461 2 949 . 1 1 91 91 ILE CA C 13 61.172 . . 1 . . . . . . . . 5461 2 950 . 1 1 91 91 ILE HA H 1 3.132 . . 1 . . . . . . . . 5461 2 951 . 1 1 91 91 ILE CB C 13 34.779 . . 1 . . . . . . . . 5461 2 952 . 1 1 91 91 ILE HB H 1 1.403 . . 1 . . . . . . . . 5461 2 953 . 1 1 91 91 ILE CG1 C 13 25.211 . . 2 . . . . . . . . 5461 2 954 . 1 1 91 91 ILE HG13 H 1 -0.498 . . 9 . . . . . . . . 5461 2 955 . 1 1 91 91 ILE HG12 H 1 1.050 . . 9 . . . . . . . . 5461 2 956 . 1 1 91 91 ILE CD1 C 13 8.432 . . 1 . . . . . . . . 5461 2 957 . 1 1 91 91 ILE HD11 H 1 -0.073 . . 1 . . . . . . . . 5461 2 958 . 1 1 91 91 ILE HD12 H 1 -0.073 . . 1 . . . . . . . . 5461 2 959 . 1 1 91 91 ILE HD13 H 1 -0.073 . . 1 . . . . . . . . 5461 2 960 . 1 1 91 91 ILE CG2 C 13 16.236 . . 2 . . . . . . . . 5461 2 961 . 1 1 91 91 ILE HG21 H 1 -0.290 . . 4 . . . . . . . . 5461 2 962 . 1 1 91 91 ILE HG22 H 1 -0.290 . . 4 . . . . . . . . 5461 2 963 . 1 1 91 91 ILE HG23 H 1 -0.290 . . 4 . . . . . . . . 5461 2 964 . 1 1 92 92 GLN N N 15 117.570 . . 1 . . . . . . . . 5461 2 965 . 1 1 92 92 GLN H H 1 7.888 . . 1 . . . . . . . . 5461 2 966 . 1 1 92 92 GLN CA C 13 59.012 . . 1 . . . . . . . . 5461 2 967 . 1 1 92 92 GLN HA H 1 4.122 . . 1 . . . . . . . . 5461 2 968 . 1 1 92 92 GLN CB C 13 28.997 . . 1 . . . . . . . . 5461 2 969 . 1 1 92 92 GLN HB3 H 1 2.114 . . 2 . . . . . . . . 5461 2 970 . 1 1 92 92 GLN HB2 H 1 2.176 . . 2 . . . . . . . . 5461 2 971 . 1 1 92 92 GLN CG C 13 34.619 . . 1 . . . . . . . . 5461 2 972 . 1 1 92 92 GLN HG3 H 1 2.442 . . 2 . . . . . . . . 5461 2 973 . 1 1 92 92 GLN HG2 H 1 2.518 . . 2 . . . . . . . . 5461 2 974 . 1 1 92 92 GLN NE2 N 15 111.556 . . 1 . . . . . . . . 5461 2 975 . 1 1 92 92 GLN HE21 H 1 7.489 . . 2 . . . . . . . . 5461 2 976 . 1 1 92 92 GLN HE22 H 1 6.889 . . 2 . . . . . . . . 5461 2 977 . 1 1 93 93 TYR N N 15 119.511 . . 1 . . . . . . . . 5461 2 978 . 1 1 93 93 TYR H H 1 7.695 . . 1 . . . . . . . . 5461 2 979 . 1 1 93 93 TYR CA C 13 62.605 . . 1 . . . . . . . . 5461 2 980 . 1 1 93 93 TYR HA H 1 3.980 . . 1 . . . . . . . . 5461 2 981 . 1 1 93 93 TYR CB C 13 39.359 . . 1 . . . . . . . . 5461 2 982 . 1 1 93 93 TYR HB3 H 1 2.355 . . 2 . . . . . . . . 5461 2 983 . 1 1 93 93 TYR HB2 H 1 2.731 . . 2 . . . . . . . . 5461 2 984 . 1 1 93 93 TYR HD1 H 1 6.317 . . 2 . . . . . . . . 5461 2 985 . 1 1 93 93 TYR HE1 H 1 7.302 . . 2 . . . . . . . . 5461 2 986 . 1 1 93 93 TYR HE2 H 1 7.304 . . 2 . . . . . . . . 5461 2 987 . 1 1 93 93 TYR HD2 H 1 6.309 . . 2 . . . . . . . . 5461 2 988 . 1 1 94 94 HIS N N 15 117.698 . . 1 . . . . . . . . 5461 2 989 . 1 1 94 94 HIS H H 1 7.742 . . 1 . . . . . . . . 5461 2 990 . 1 1 94 94 HIS CA C 13 57.864 . . 1 . . . . . . . . 5461 2 991 . 1 1 94 94 HIS HA H 1 4.690 . . 1 . . . . . . . . 5461 2 992 . 1 1 94 94 HIS CB C 13 28.183 . . 1 . . . . . . . . 5461 2 993 . 1 1 94 94 HIS HB3 H 1 2.665 . . 2 . . . . . . . . 5461 2 994 . 1 1 94 94 HIS HB2 H 1 3.068 . . 2 . . . . . . . . 5461 2 995 . 1 1 94 94 HIS CD2 C 13 115.415 . . 1 . . . . . . . . 5461 2 996 . 1 1 94 94 HIS HD2 H 1 6.909 . . 2 . . . . . . . . 5461 2 997 . 1 1 94 94 HIS CE1 C 13 135.416 . . 1 . . . . . . . . 5461 2 998 . 1 1 94 94 HIS HE1 H 1 7.707 . . 2 . . . . . . . . 5461 2 999 . 1 1 94 94 HIS HD1 H 1 11.046 . . 2 . . . . . . . . 5461 2 1000 . 1 1 95 95 GLN N N 15 120.255 . . 1 . . . . . . . . 5461 2 1001 . 1 1 95 95 GLN H H 1 7.867 . . 1 . . . . . . . . 5461 2 1002 . 1 1 95 95 GLN CA C 13 57.669 . . 1 . . . . . . . . 5461 2 1003 . 1 1 95 95 GLN HA H 1 4.519 . . 1 . . . . . . . . 5461 2 1004 . 1 1 95 95 GLN CB C 13 30.283 . . 1 . . . . . . . . 5461 2 1005 . 1 1 95 95 GLN HB3 H 1 1.551 . . 2 . . . . . . . . 5461 2 1006 . 1 1 95 95 GLN HB2 H 1 2.018 . . 2 . . . . . . . . 5461 2 1007 . 1 1 95 95 GLN CG C 13 34.450 . . 1 . . . . . . . . 5461 2 1008 . 1 1 95 95 GLN HG3 H 1 1.793 . . 2 . . . . . . . . 5461 2 1009 . 1 1 95 95 GLN HG2 H 1 2.267 . . 2 . . . . . . . . 5461 2 1010 . 1 1 95 95 GLN NE2 N 15 109.590 . . 1 . . . . . . . . 5461 2 1011 . 1 1 95 95 GLN HE21 H 1 7.049 . . 2 . . . . . . . . 5461 2 1012 . 1 1 95 95 GLN HE22 H 1 6.872 . . 2 . . . . . . . . 5461 2 1013 . 1 1 96 96 TYR N N 15 116.202 . . 1 . . . . . . . . 5461 2 1014 . 1 1 96 96 TYR H H 1 6.982 . . 1 . . . . . . . . 5461 2 1015 . 1 1 96 96 TYR CA C 13 58.405 . . 1 . . . . . . . . 5461 2 1016 . 1 1 96 96 TYR HA H 1 4.458 . . 1 . . . . . . . . 5461 2 1017 . 1 1 96 96 TYR CB C 13 40.355 . . 1 . . . . . . . . 5461 2 1018 . 1 1 96 96 TYR HB3 H 1 3.088 . . 2 . . . . . . . . 5461 2 1019 . 1 1 96 96 TYR HB2 H 1 2.615 . . 2 . . . . . . . . 5461 2 1020 . 1 1 96 96 TYR CD1 C 13 130.450 . . 2 . . . . . . . . 5461 2 1021 . 1 1 96 96 TYR HD2 H 1 7.192 . . 2 . . . . . . . . 5461 2 1022 . 1 1 96 96 TYR CE1 C 13 115.007 . . 2 . . . . . . . . 5461 2 1023 . 1 1 96 96 TYR HE1 H 1 6.810 . . 2 . . . . . . . . 5461 2 1024 . 1 1 97 97 ASN N N 15 118.757 . . 1 . . . . . . . . 5461 2 1025 . 1 1 97 97 ASN H H 1 7.714 . . 1 . . . . . . . . 5461 2 1026 . 1 1 97 97 ASN CA C 13 51.990 . . 1 . . . . . . . . 5461 2 1027 . 1 1 97 97 ASN HA H 1 4.646 . . 1 . . . . . . . . 5461 2 1028 . 1 1 97 97 ASN CB C 13 41.541 . . 1 . . . . . . . . 5461 2 1029 . 1 1 97 97 ASN HB3 H 1 1.582 . . 2 . . . . . . . . 5461 2 1030 . 1 1 97 97 ASN HB2 H 1 2.050 . . 2 . . . . . . . . 5461 2 1031 . 1 1 97 97 ASN ND2 N 15 117.731 . . 1 . . . . . . . . 5461 2 1032 . 1 1 97 97 ASN HD21 H 1 6.815 . . 2 . . . . . . . . 5461 2 1033 . 1 1 98 98 GLY N N 15 110.666 . . 1 . . . . . . . . 5461 2 1034 . 1 1 98 98 GLY H H 1 8.739 . . 1 . . . . . . . . 5461 2 1035 . 1 1 98 98 GLY CA C 13 46.588 . . 1 . . . . . . . . 5461 2 1036 . 1 1 99 99 GLY N N 15 108.377 . . 1 . . . . . . . . 5461 2 1037 . 1 1 99 99 GLY H H 1 8.262 . . 1 . . . . . . . . 5461 2 1038 . 1 1 99 99 GLY CA C 13 46.964 . . 1 . . . . . . . . 5461 2 1039 . 1 1 99 99 GLY HA3 H 1 3.607 . . 2 . . . . . . . . 5461 2 1040 . 1 1 100 100 GLY N N 15 107.671 . . 1 . . . . . . . . 5461 2 1041 . 1 1 100 100 GLY H H 1 8.354 . . 1 . . . . . . . . 5461 2 1042 . 1 1 100 100 GLY CA C 13 45.473 . . 1 . . . . . . . . 5461 2 1043 . 1 1 100 100 GLY HA2 H 1 3.662 . . 2 . . . . . . . . 5461 2 1044 . 1 1 101 101 LEU N N 15 120.599 . . 1 . . . . . . . . 5461 2 1045 . 1 1 101 101 LEU H H 1 7.771 . . 1 . . . . . . . . 5461 2 1046 . 1 1 101 101 LEU CA C 13 54.336 . . 1 . . . . . . . . 5461 2 1047 . 1 1 101 101 LEU HA H 1 4.322 . . 1 . . . . . . . . 5461 2 1048 . 1 1 101 101 LEU CB C 13 43.144 . . 1 . . . . . . . . 5461 2 1049 . 1 1 101 101 LEU HB3 H 1 1.256 . . 2 . . . . . . . . 5461 2 1050 . 1 1 101 101 LEU HB2 H 1 1.806 . . 2 . . . . . . . . 5461 2 1051 . 1 1 101 101 LEU CG C 13 26.706 . . 1 . . . . . . . . 5461 2 1052 . 1 1 101 101 LEU HG H 1 1.238 . . 1 . . . . . . . . 5461 2 1053 . 1 1 101 101 LEU CD1 C 13 24.322 . . 2 . . . . . . . . 5461 2 1054 . 1 1 101 101 LEU HD11 H 1 0.292 . . 4 . . . . . . . . 5461 2 1055 . 1 1 101 101 LEU HD12 H 1 0.292 . . 4 . . . . . . . . 5461 2 1056 . 1 1 101 101 LEU HD13 H 1 0.292 . . 4 . . . . . . . . 5461 2 1057 . 1 1 101 101 LEU CD2 C 13 21.415 . . 2 . . . . . . . . 5461 2 1058 . 1 1 101 101 LEU HD21 H 1 -0.043 . . 4 . . . . . . . . 5461 2 1059 . 1 1 101 101 LEU HD22 H 1 -0.043 . . 4 . . . . . . . . 5461 2 1060 . 1 1 101 101 LEU HD23 H 1 -0.043 . . 4 . . . . . . . . 5461 2 1061 . 1 1 102 102 VAL N N 15 116.052 . . 1 . . . . . . . . 5461 2 1062 . 1 1 102 102 VAL H H 1 7.568 . . 1 . . . . . . . . 5461 2 1063 . 1 1 102 102 VAL CA C 13 63.655 . . 1 . . . . . . . . 5461 2 1064 . 1 1 102 102 VAL HA H 1 3.918 . . 1 . . . . . . . . 5461 2 1065 . 1 1 102 102 VAL CB C 13 32.131 . . 1 . . . . . . . . 5461 2 1066 . 1 1 102 102 VAL HB H 1 2.204 . . 1 . . . . . . . . 5461 2 1067 . 1 1 102 102 VAL CG1 C 13 20.879 . . 2 . . . . . . . . 5461 2 1068 . 1 1 102 102 VAL HG11 H 1 0.948 . . 4 . . . . . . . . 5461 2 1069 . 1 1 102 102 VAL HG12 H 1 0.948 . . 4 . . . . . . . . 5461 2 1070 . 1 1 102 102 VAL HG13 H 1 0.948 . . 4 . . . . . . . . 5461 2 1071 . 1 1 103 103 THR N N 15 115.006 . . 1 . . . . . . . . 5461 2 1072 . 1 1 103 103 THR H H 1 7.188 . . 1 . . . . . . . . 5461 2 1073 . 1 1 103 103 THR CA C 13 60.259 . . 1 . . . . . . . . 5461 2 1074 . 1 1 103 103 THR HA H 1 4.390 . . 1 . . . . . . . . 5461 2 1075 . 1 1 103 103 THR CB C 13 69.887 . . 1 . . . . . . . . 5461 2 1076 . 1 1 103 103 THR HB H 1 4.064 . . 1 . . . . . . . . 5461 2 1077 . 1 1 103 103 THR CG2 C 13 20.693 . . 1 . . . . . . . . 5461 2 1078 . 1 1 103 103 THR HG21 H 1 1.163 . . 1 . . . . . . . . 5461 2 1079 . 1 1 103 103 THR HG22 H 1 1.163 . . 1 . . . . . . . . 5461 2 1080 . 1 1 103 103 THR HG23 H 1 1.163 . . 1 . . . . . . . . 5461 2 1081 . 1 1 104 104 ARG N N 15 120.968 . . 1 . . . . . . . . 5461 2 1082 . 1 1 104 104 ARG H H 1 7.521 . . 1 . . . . . . . . 5461 2 1083 . 1 1 104 104 ARG CA C 13 56.403 . . 1 . . . . . . . . 5461 2 1084 . 1 1 104 104 ARG HA H 1 4.165 . . 1 . . . . . . . . 5461 2 1085 . 1 1 104 104 ARG CB C 13 31.570 . . 1 . . . . . . . . 5461 2 1086 . 1 1 104 104 ARG HB2 H 1 1.506 . . 2 . . . . . . . . 5461 2 1087 . 1 1 104 104 ARG CG C 13 27.191 . . 1 . . . . . . . . 5461 2 1088 . 1 1 104 104 ARG HG3 H 1 1.237 . . 2 . . . . . . . . 5461 2 1089 . 1 1 104 104 ARG HG2 H 1 1.399 . . 2 . . . . . . . . 5461 2 1090 . 1 1 104 104 ARG CD C 13 43.908 . . 1 . . . . . . . . 5461 2 1091 . 1 1 104 104 ARG HD2 H 1 2.825 . . 2 . . . . . . . . 5461 2 1092 . 1 1 105 105 LEU N N 15 121.475 . . 1 . . . . . . . . 5461 2 1093 . 1 1 105 105 LEU H H 1 7.534 . . 1 . . . . . . . . 5461 2 1094 . 1 1 105 105 LEU CA C 13 53.561 . . 1 . . . . . . . . 5461 2 1095 . 1 1 105 105 LEU HA H 1 3.784 . . 1 . . . . . . . . 5461 2 1096 . 1 1 105 105 LEU CB C 13 37.041 . . 1 . . . . . . . . 5461 2 1097 . 1 1 105 105 LEU HB3 H 1 -1.006 . . 2 . . . . . . . . 5461 2 1098 . 1 1 105 105 LEU HB2 H 1 0.713 . . 2 . . . . . . . . 5461 2 1099 . 1 1 105 105 LEU CG C 13 25.330 . . 1 . . . . . . . . 5461 2 1100 . 1 1 105 105 LEU HG H 1 1.109 . . 1 . . . . . . . . 5461 2 1101 . 1 1 105 105 LEU CD1 C 13 21.140 . . 2 . . . . . . . . 5461 2 1102 . 1 1 105 105 LEU HD11 H 1 0.174 . . 4 . . . . . . . . 5461 2 1103 . 1 1 105 105 LEU HD12 H 1 0.174 . . 4 . . . . . . . . 5461 2 1104 . 1 1 105 105 LEU HD13 H 1 0.174 . . 4 . . . . . . . . 5461 2 1105 . 1 1 105 105 LEU CD2 C 13 26.197 . . 2 . . . . . . . . 5461 2 1106 . 1 1 105 105 LEU HD21 H 1 0.089 . . 4 . . . . . . . . 5461 2 1107 . 1 1 105 105 LEU HD22 H 1 0.089 . . 4 . . . . . . . . 5461 2 1108 . 1 1 105 105 LEU HD23 H 1 0.089 . . 4 . . . . . . . . 5461 2 1109 . 1 1 106 106 ARG N N 15 123.056 . . 1 . . . . . . . . 5461 2 1110 . 1 1 106 106 ARG H H 1 8.324 . . 1 . . . . . . . . 5461 2 1111 . 1 1 106 106 ARG CA C 13 57.986 . . 1 . . . . . . . . 5461 2 1112 . 1 1 106 106 ARG HA H 1 4.283 . . 1 . . . . . . . . 5461 2 1113 . 1 1 106 106 ARG CB C 13 34.030 . . 1 . . . . . . . . 5461 2 1114 . 1 1 106 106 ARG HB2 H 1 1.415 . . 2 . . . . . . . . 5461 2 1115 . 1 1 106 106 ARG CG C 13 27.662 . . 1 . . . . . . . . 5461 2 1116 . 1 1 106 106 ARG HG3 H 1 1.410 . . 2 . . . . . . . . 5461 2 1117 . 1 1 106 106 ARG HG2 H 1 1.141 . . 2 . . . . . . . . 5461 2 1118 . 1 1 106 106 ARG CD C 13 43.423 . . 1 . . . . . . . . 5461 2 1119 . 1 1 106 106 ARG HD2 H 1 3.069 . . 2 . . . . . . . . 5461 2 1120 . 1 1 107 107 TYR N N 15 118.441 . . 1 . . . . . . . . 5461 2 1121 . 1 1 107 107 TYR H H 1 7.678 . . 1 . . . . . . . . 5461 2 1122 . 1 1 107 107 TYR CA C 13 54.432 . . 1 . . . . . . . . 5461 2 1123 . 1 1 107 107 TYR HA H 1 5.340 . . 1 . . . . . . . . 5461 2 1124 . 1 1 107 107 TYR CB C 13 40.386 . . 1 . . . . . . . . 5461 2 1125 . 1 1 107 107 TYR HB3 H 1 2.618 . . 2 . . . . . . . . 5461 2 1126 . 1 1 107 107 TYR HB2 H 1 3.063 . . 2 . . . . . . . . 5461 2 1127 . 1 1 107 107 TYR HD2 H 1 7.059 . . 2 . . . . . . . . 5461 2 1128 . 1 1 107 107 TYR HE1 H 1 6.911 . . 2 . . . . . . . . 5461 2 1129 . 1 1 108 108 PRO CA C 13 62.323 . . 1 . . . . . . . . 5461 2 1130 . 1 1 108 108 PRO HA H 1 3.670 . . 1 . . . . . . . . 5461 2 1131 . 1 1 108 108 PRO CB C 13 32.950 . . 1 . . . . . . . . 5461 2 1132 . 1 1 108 108 PRO HB3 H 1 1.732 . . 2 . . . . . . . . 5461 2 1133 . 1 1 108 108 PRO HB2 H 1 1.854 . . 2 . . . . . . . . 5461 2 1134 . 1 1 108 108 PRO CG C 13 27.439 . . 1 . . . . . . . . 5461 2 1135 . 1 1 108 108 PRO HG3 H 1 2.326 . . 2 . . . . . . . . 5461 2 1136 . 1 1 108 108 PRO HG2 H 1 2.145 . . 2 . . . . . . . . 5461 2 1137 . 1 1 108 108 PRO CD C 13 50.693 . . 1 . . . . . . . . 5461 2 1138 . 1 1 108 108 PRO HD3 H 1 3.924 . . 2 . . . . . . . . 5461 2 1139 . 1 1 108 108 PRO HD2 H 1 3.880 . . 2 . . . . . . . . 5461 2 1140 . 1 1 109 109 VAL N N 15 125.630 . . 1 . . . . . . . . 5461 2 1141 . 1 1 109 109 VAL H H 1 8.314 . . 1 . . . . . . . . 5461 2 1142 . 1 1 109 109 VAL CA C 13 61.950 . . 1 . . . . . . . . 5461 2 1143 . 1 1 109 109 VAL HA H 1 4.133 . . 1 . . . . . . . . 5461 2 1144 . 1 1 109 109 VAL CB C 13 33.431 . . 1 . . . . . . . . 5461 2 1145 . 1 1 109 109 VAL HB H 1 1.707 . . 1 . . . . . . . . 5461 2 1146 . 1 1 109 109 VAL CG2 C 13 21.453 . . 2 . . . . . . . . 5461 2 1147 . 1 1 109 109 VAL HG21 H 1 0.732 . . 4 . . . . . . . . 5461 2 1148 . 1 1 109 109 VAL HG22 H 1 0.732 . . 4 . . . . . . . . 5461 2 1149 . 1 1 109 109 VAL HG23 H 1 0.732 . . 4 . . . . . . . . 5461 2 1150 . 1 1 109 109 VAL CG1 C 13 23.412 . . 2 . . . . . . . . 5461 2 1151 . 1 1 109 109 VAL HG11 H 1 1.064 . . 4 . . . . . . . . 5461 2 1152 . 1 1 109 109 VAL HG12 H 1 1.064 . . 4 . . . . . . . . 5461 2 1153 . 1 1 109 109 VAL HG13 H 1 1.064 . . 4 . . . . . . . . 5461 2 1154 . 1 1 110 110 CYS N N 15 125.086 . . 1 . . . . . . . . 5461 2 1155 . 1 1 110 110 CYS H H 1 8.318 . . 1 . . . . . . . . 5461 2 1156 . 1 1 110 110 CYS CA C 13 57.446 . . 1 . . . . . . . . 5461 2 1157 . 1 1 110 110 CYS HA H 1 4.794 . . 1 . . . . . . . . 5461 2 1158 . 1 1 110 110 CYS CB C 13 28.939 . . 1 . . . . . . . . 5461 2 1159 . 1 1 110 110 CYS HB3 H 1 2.891 . . 2 . . . . . . . . 5461 2 1160 . 1 1 110 110 CYS HB2 H 1 2.987 . . 2 . . . . . . . . 5461 2 1161 . 1 1 111 111 GLY N N 15 113.131 . . 1 . . . . . . . . 5461 2 1162 . 1 1 111 111 GLY H H 1 8.608 . . 1 . . . . . . . . 5461 2 1163 . 1 1 111 111 GLY CA C 13 45.529 . . 1 . . . . . . . . 5461 2 1164 . 1 1 111 111 GLY HA3 H 1 3.670 . . 2 . . . . . . . . 5461 2 1165 . 1 1 111 111 GLY HA2 H 1 4.084 . . 2 . . . . . . . . 5461 2 1166 . 1 1 112 112 SER N N 15 117.132 . . 1 . . . . . . . . 5461 2 1167 . 1 1 112 112 SER H H 1 8.105 . . 1 . . . . . . . . 5461 2 1168 . 1 1 112 112 SER CA C 13 56.089 . . 1 . . . . . . . . 5461 2 1169 . 1 1 112 112 SER HA H 1 4.813 . . 1 . . . . . . . . 5461 2 1170 . 1 1 112 112 SER CB C 13 63.495 . . 1 . . . . . . . . 5461 2 1171 . 1 1 112 112 SER HB3 H 1 3.837 . . 2 . . . . . . . . 5461 2 1172 . 1 1 112 112 SER HB2 H 1 3.869 . . 2 . . . . . . . . 5461 2 1173 . 1 1 113 113 PRO CA C 13 63.806 . . 1 . . . . . . . . 5461 2 1174 . 1 1 113 113 PRO HA H 1 4.556 . . 1 . . . . . . . . 5461 2 1175 . 1 1 113 113 PRO CB C 13 32.313 . . 1 . . . . . . . . 5461 2 1176 . 1 1 113 113 PRO HB3 H 1 2.032 . . 2 . . . . . . . . 5461 2 1177 . 1 1 113 113 PRO HB2 H 1 2.399 . . 2 . . . . . . . . 5461 2 1178 . 1 1 113 113 PRO CG C 13 27.474 . . 1 . . . . . . . . 5461 2 1179 . 1 1 113 113 PRO HG2 H 1 2.121 . . 2 . . . . . . . . 5461 2 1180 . 1 1 113 113 PRO CD C 13 50.953 . . 1 . . . . . . . . 5461 2 1181 . 1 1 113 113 PRO HD3 H 1 3.868 . . 2 . . . . . . . . 5461 2 1182 . 1 1 113 113 PRO HD2 H 1 3.937 . . 2 . . . . . . . . 5461 2 1183 . 1 1 114 114 GLY N N 15 109.664 . . 1 . . . . . . . . 5461 2 1184 . 1 1 114 114 GLY H H 1 8.457 . . 1 . . . . . . . . 5461 2 1185 . 1 1 114 114 GLY CA C 13 45.397 . . 1 . . . . . . . . 5461 2 1186 . 1 1 114 114 GLY HA3 H 1 3.707 . . 2 . . . . . . . . 5461 2 1187 . 1 1 114 114 GLY HA2 H 1 4.221 . . 2 . . . . . . . . 5461 2 1188 . 1 1 115 115 ILE N N 15 120.026 . . 1 . . . . . . . . 5461 2 1189 . 1 1 115 115 ILE H H 1 7.828 . . 1 . . . . . . . . 5461 2 1190 . 1 1 115 115 ILE CA C 13 61.146 . . 1 . . . . . . . . 5461 2 1191 . 1 1 115 115 ILE HA H 1 4.168 . . 1 . . . . . . . . 5461 2 1192 . 1 1 115 115 ILE CB C 13 38.959 . . 1 . . . . . . . . 5461 2 1193 . 1 1 115 115 ILE HB H 1 1.808 . . 1 . . . . . . . . 5461 2 1194 . 1 1 115 115 ILE CG1 C 13 27.161 . . 2 . . . . . . . . 5461 2 1195 . 1 1 115 115 ILE HG13 H 1 1.132 . . 9 . . . . . . . . 5461 2 1196 . 1 1 115 115 ILE HG12 H 1 1.315 . . 9 . . . . . . . . 5461 2 1197 . 1 1 115 115 ILE CD1 C 13 12.943 . . 1 . . . . . . . . 5461 2 1198 . 1 1 115 115 ILE HD11 H 1 0.821 . . 1 . . . . . . . . 5461 2 1199 . 1 1 115 115 ILE HD12 H 1 0.821 . . 1 . . . . . . . . 5461 2 1200 . 1 1 115 115 ILE HD13 H 1 0.821 . . 1 . . . . . . . . 5461 2 1201 . 1 1 115 115 ILE CG2 C 13 17.467 . . 2 . . . . . . . . 5461 2 1202 . 1 1 115 115 ILE HG21 H 1 0.824 . . 4 . . . . . . . . 5461 2 1203 . 1 1 115 115 ILE HG22 H 1 0.824 . . 4 . . . . . . . . 5461 2 1204 . 1 1 115 115 ILE HG23 H 1 0.824 . . 4 . . . . . . . . 5461 2 1205 . 1 1 116 116 HIS N N 15 124.554 . . 1 . . . . . . . . 5461 2 1206 . 1 1 116 116 HIS H H 1 8.385 . . 1 . . . . . . . . 5461 2 1207 . 1 1 116 116 HIS CA C 13 56.424 . . 1 . . . . . . . . 5461 2 1208 . 1 1 116 116 HIS HA H 1 4.654 . . 1 . . . . . . . . 5461 2 1209 . 1 1 116 116 HIS CB C 13 30.879 . . 1 . . . . . . . . 5461 2 1210 . 1 1 116 116 HIS HB2 H 1 3.072 . . 2 . . . . . . . . 5461 2 1211 . 1 1 116 116 HIS CD2 C 13 116.712 . . 1 . . . . . . . . 5461 2 1212 . 1 1 116 116 HIS HD2 H 1 6.982 . . 2 . . . . . . . . 5461 2 1213 . 1 1 116 116 HIS CE1 C 13 135.637 . . 1 . . . . . . . . 5461 2 1214 . 1 1 116 116 HIS HE1 H 1 7.790 . . 2 . . . . . . . . 5461 2 1215 . 1 1 117 117 ARG N N 15 124.390 . . 1 . . . . . . . . 5461 2 1216 . 1 1 117 117 ARG H H 1 8.169 . . 1 . . . . . . . . 5461 2 1217 . 1 1 117 117 ARG CA C 13 55.943 . . 1 . . . . . . . . 5461 2 1218 . 1 1 117 117 ARG HA H 1 4.399 . . 1 . . . . . . . . 5461 2 1219 . 1 1 117 117 ARG CB C 13 31.416 . . 1 . . . . . . . . 5461 2 1220 . 1 1 117 117 ARG HB3 H 1 1.728 . . 2 . . . . . . . . 5461 2 1221 . 1 1 117 117 ARG HB2 H 1 1.878 . . 2 . . . . . . . . 5461 2 1222 . 1 1 117 117 ARG CG C 13 26.983 . . 1 . . . . . . . . 5461 2 1223 . 1 1 117 117 ARG HG2 H 1 1.606 . . 2 . . . . . . . . 5461 2 1224 . 1 1 117 117 ARG CD C 13 43.480 . . 1 . . . . . . . . 5461 2 1225 . 1 1 117 117 ARG HD2 H 1 3.198 . . 2 . . . . . . . . 5461 2 1226 . 1 1 118 118 ASP N N 15 127.859 . . 1 . . . . . . . . 5461 2 1227 . 1 1 118 118 ASP H H 1 8.013 . . 1 . . . . . . . . 5461 2 1228 . 1 1 118 118 ASP CB C 13 42.423 . . 1 . . . . . . . . 5461 2 stop_ save_