data_5212 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5212 _Entry.Title ; SAP/SH2D1A bound to peptide n-pY ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-11-15 _Entry.Accession_date 2001-11-15 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 P. Hwang . M. . 5212 2 C. Li . . . 5212 3 M. Morra . . . 5212 4 J. Lillywhite . . . 5212 5 F. Gertler . . . 5212 6 C. Terhorst . . . 5212 7 L. Kay . E. . 5212 8 T. Pawson . . . 5212 9 J. Forman-Kay . . . 5212 10 S.-C. Li . . . 5212 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5212 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 773 5212 '15N chemical shifts' 133 5212 '13C chemical shifts' 557 5212 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 . . . 2008-07-11 . update BMRB 'Updating non-standard residue' 5212 . . . 2002-07-12 . update BMRB 'Modify the saveframe name.' 5212 . . . 2002-05-08 . original author 'Original release.' 5212 1 . . 2008-03-24 . original author . 5212 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5211 'SAP/SH2D1A bound to peptide n-Y-c.' 5212 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5212 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21681399 _Citation.DOI . _Citation.PubMed_ID 11823424 _Citation.Full_citation . _Citation.Title ; A "three-pronged" Binding Mechanism for the SAP/SH2D1A SH2 Domain: Structural Basis and Relevance to the XLP Syndrome ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'EMBO J.' _Citation.Journal_name_full 'EMBO Journal' _Citation.Journal_volume 21 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 314 _Citation.Page_last 323 _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 P. Hwang . M. . 5212 1 2 C. Li . . . 5212 1 3 M. Morra . . . 5212 1 4 J. Lillywhite . . . 5212 1 5 D. Muhandiram . R. . 5212 1 6 F. Gertler . . . 5212 1 7 C. Terhorst . . . 5212 1 8 L. Kay . E. . 5212 1 9 T. Pawson . . . 5212 1 10 J. Forman-Kay . . . 5212 1 11 S.-C. Li . . . 5212 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'SH2 domain' 5212 1 'protein-peptide complex' 5212 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_SAP_SH2D1A _Assembly.Sf_category assembly _Assembly.Sf_framecode system_SAP_SH2D1A _Assembly.Entry_ID 5212 _Assembly.ID 1 _Assembly.Name 'SAP/SH2D1A bound to peptide n-pY' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _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 complex 5212 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 'SH2 DOMAIN PROTEIN 1A' 1 $SAP_SH2D1A . . . native . . . . . 5212 1 2 'peptide n-pY' 2 $peptide_n-pY . . . native . . . . . 5212 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 1KA6 . . . . . . 5212 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'SAP/SH2D1A bound to peptide n-pY' system 5212 1 SAP/SH2D1A_n-pY abbreviation 5212 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SAP_SH2D1A _Entity.Sf_category entity _Entity.Sf_framecode SAP_SH2D1A _Entity.Entry_ID 5212 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SAP/SH2D1A _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 ; MDAVAVYHGKISRETGEKLL LATGLDGSYLLRDSESVPGV YCLCVLYHGYIYTYRVSQTE TGSWSAETAPGVHKRYFRKI KNLISAFQKPDQGIVIPLQY PVEKKSSARSTQGTTGIRED PDVCLKAP ; _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 128 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2007-10-08 _Entity.DB_query_revised_last_date 2007-07-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . REF NP_002342.1 . 'SH2 domain protein 1A [Homo sapiens]' . . . . . 100.00 128 100 100 2e-69 . . . . 5212 1 . . SWISS-PROT O60880 . 'SH21A_HUMAN SH2 domain-containing protein 1A(Signaling lymphocyte activation molecule-associatedprotein) (SLAM-associate' . . . . . 100.00 128 100 100 2e-69 . . . . 5212 1 . . REF XP_865096.1 . 'PREDICTED: similar to SH2 domainprotein 1A (Signaling lymphocyte activationmolecule-associated protein) (SLAM-associated' . . . . . 168.42 76 99 99 1e-31 . . . . 5212 1 . . REF NP_001028009.1 . 'SAP protein [Macaca mulatta]' . . . . . 100.00 128 100 100 2e-69 . . . . 5212 1 . . GenBank AAK11578.1 . 'AF322912_1 SAP [Macaca mulatta]' . . . . . 100.00 128 100 100 2e-69 . . . . 5212 1 . . GenBank AAX37129.1 . 'SH2-domain protein 1A [syntheticconstruct]' . . . . . 99.22 129 100 100 2e-69 . . . . 5212 1 . . GenBank AAC62631.1 . 'T cell signal transduction molecule SAP[Homo sapiens]' . . . . . 100.00 128 100 100 2e-69 . . . . 5212 1 . . GenBank AAH20732.1 . 'SH2 domain protein 1A, Duncan's disease(lymphoproliferative syndrome) [Homo sapiens]' . . . . . 100.00 128 100 100 2e-69 . . . . 5212 1 . . EMBL CAG46840.1 . 'SH2D1A [Homo sapiens]' . . . . . 100.00 128 100 100 2e-69 . . . . 5212 1 . . GenBank AAC62630.1 . 'T cell signal transduction molecule SAP[Homo sapiens]' . . . . . 100.00 128 100 100 2e-69 . . . . 5212 1 . . EMBL CAA19222.1 . 'SH2D1A [Homo sapiens]' . . . . . 100.00 128 100 100 2e-69 . . . . 5212 1 . . EMBL CAG46828.1 . 'SH2D1A [Homo sapiens]' . . . . . 100.00 128 100 100 2e-69 . . . . 5212 1 . . PDB 1KA7 . 'A Chain A, SapSH2D1A BOUND TO PEPTIDE N-Y-C' . . . . . 100.00 128 100 100 2e-69 . . . . 5212 1 . . EMBL CAA18777.1 . 'SH2 domain protein 1A, Duncan's disease(lymphoproliferative syndrome) [Homo sapiens]' . . . . . 100.00 128 100 100 2e-69 . . . . 5212 1 . . PDB 1M27 . 'A Chain A, Crystal Structure Of SapFYNSH3SLAMTERNARY COMPLEX' . . . . . 123.08 104 100 100 4e-55 . . . . 5212 1 . . PDB 1KA6 . 'A Chain A, SapSH2D1A BOUND TO PEPTIDE N-Py' . . . . . 100.00 128 100 100 2e-69 . . . . 5212 1 . . PDB 1D4T . 'A Chain A, Crystal Structure Of The Xlp ProteinSap In Complex With A Slam Peptide' . . . . . 123.08 104 100 100 4e-55 . . . . 5212 1 . . PDB 1D4W . 'A Chain A, Crystal Structure Of The Xlp ProteinSap In Complex With Slam Phosphopeptide' . . . . . 123.08 104 100 100 4e-55 . . . . 5212 1 . . BMRB 5211 . SAP/SH2D1A . . . . . 100.00 128 100 100 2e-69 . . . . 5212 1 . . PDB 1D1Z . 'A Chain A, Crystal Structure Of The Xlp ProteinSap' . . . . . 123.08 104 100 100 4e-55 . . . . 5212 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID SAP/SH2D1A common 5212 1 SAP/SH2D1A abbreviation 5212 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 5212 1 2 . ASP . 5212 1 3 . ALA . 5212 1 4 . VAL . 5212 1 5 . ALA . 5212 1 6 . VAL . 5212 1 7 . TYR . 5212 1 8 . HIS . 5212 1 9 . GLY . 5212 1 10 . LYS . 5212 1 11 . ILE . 5212 1 12 . SER . 5212 1 13 . ARG . 5212 1 14 . GLU . 5212 1 15 . THR . 5212 1 16 . GLY . 5212 1 17 . GLU . 5212 1 18 . LYS . 5212 1 19 . LEU . 5212 1 20 . LEU . 5212 1 21 . LEU . 5212 1 22 . ALA . 5212 1 23 . THR . 5212 1 24 . GLY . 5212 1 25 . LEU . 5212 1 26 . ASP . 5212 1 27 . GLY . 5212 1 28 . SER . 5212 1 29 . TYR . 5212 1 30 . LEU . 5212 1 31 . LEU . 5212 1 32 . ARG . 5212 1 33 . ASP . 5212 1 34 . SER . 5212 1 35 . GLU . 5212 1 36 . SER . 5212 1 37 . VAL . 5212 1 38 . PRO . 5212 1 39 . GLY . 5212 1 40 . VAL . 5212 1 41 . TYR . 5212 1 42 . CYS . 5212 1 43 . LEU . 5212 1 44 . CYS . 5212 1 45 . VAL . 5212 1 46 . LEU . 5212 1 47 . TYR . 5212 1 48 . HIS . 5212 1 49 . GLY . 5212 1 50 . TYR . 5212 1 51 . ILE . 5212 1 52 . TYR . 5212 1 53 . THR . 5212 1 54 . TYR . 5212 1 55 . ARG . 5212 1 56 . VAL . 5212 1 57 . SER . 5212 1 58 . GLN . 5212 1 59 . THR . 5212 1 60 . GLU . 5212 1 61 . THR . 5212 1 62 . GLY . 5212 1 63 . SER . 5212 1 64 . TRP . 5212 1 65 . SER . 5212 1 66 . ALA . 5212 1 67 . GLU . 5212 1 68 . THR . 5212 1 69 . ALA . 5212 1 70 . PRO . 5212 1 71 . GLY . 5212 1 72 . VAL . 5212 1 73 . HIS . 5212 1 74 . LYS . 5212 1 75 . ARG . 5212 1 76 . TYR . 5212 1 77 . PHE . 5212 1 78 . ARG . 5212 1 79 . LYS . 5212 1 80 . ILE . 5212 1 81 . LYS . 5212 1 82 . ASN . 5212 1 83 . LEU . 5212 1 84 . ILE . 5212 1 85 . SER . 5212 1 86 . ALA . 5212 1 87 . PHE . 5212 1 88 . GLN . 5212 1 89 . LYS . 5212 1 90 . PRO . 5212 1 91 . ASP . 5212 1 92 . GLN . 5212 1 93 . GLY . 5212 1 94 . ILE . 5212 1 95 . VAL . 5212 1 96 . ILE . 5212 1 97 . PRO . 5212 1 98 . LEU . 5212 1 99 . GLN . 5212 1 100 . TYR . 5212 1 101 . PRO . 5212 1 102 . VAL . 5212 1 103 . GLU . 5212 1 104 . LYS . 5212 1 105 . LYS . 5212 1 106 . SER . 5212 1 107 . SER . 5212 1 108 . ALA . 5212 1 109 . ARG . 5212 1 110 . SER . 5212 1 111 . THR . 5212 1 112 . GLN . 5212 1 113 . GLY . 5212 1 114 . THR . 5212 1 115 . THR . 5212 1 116 . GLY . 5212 1 117 . ILE . 5212 1 118 . ARG . 5212 1 119 . GLU . 5212 1 120 . ASP . 5212 1 121 . PRO . 5212 1 122 . ASP . 5212 1 123 . VAL . 5212 1 124 . CYS . 5212 1 125 . LEU . 5212 1 126 . LYS . 5212 1 127 . ALA . 5212 1 128 . PRO . 5212 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 5212 1 . ASP 2 2 5212 1 . ALA 3 3 5212 1 . VAL 4 4 5212 1 . ALA 5 5 5212 1 . VAL 6 6 5212 1 . TYR 7 7 5212 1 . HIS 8 8 5212 1 . GLY 9 9 5212 1 . LYS 10 10 5212 1 . ILE 11 11 5212 1 . SER 12 12 5212 1 . ARG 13 13 5212 1 . GLU 14 14 5212 1 . THR 15 15 5212 1 . GLY 16 16 5212 1 . GLU 17 17 5212 1 . LYS 18 18 5212 1 . LEU 19 19 5212 1 . LEU 20 20 5212 1 . LEU 21 21 5212 1 . ALA 22 22 5212 1 . THR 23 23 5212 1 . GLY 24 24 5212 1 . LEU 25 25 5212 1 . ASP 26 26 5212 1 . GLY 27 27 5212 1 . SER 28 28 5212 1 . TYR 29 29 5212 1 . LEU 30 30 5212 1 . LEU 31 31 5212 1 . ARG 32 32 5212 1 . ASP 33 33 5212 1 . SER 34 34 5212 1 . GLU 35 35 5212 1 . SER 36 36 5212 1 . VAL 37 37 5212 1 . PRO 38 38 5212 1 . GLY 39 39 5212 1 . VAL 40 40 5212 1 . TYR 41 41 5212 1 . CYS 42 42 5212 1 . LEU 43 43 5212 1 . CYS 44 44 5212 1 . VAL 45 45 5212 1 . LEU 46 46 5212 1 . TYR 47 47 5212 1 . HIS 48 48 5212 1 . GLY 49 49 5212 1 . TYR 50 50 5212 1 . ILE 51 51 5212 1 . TYR 52 52 5212 1 . THR 53 53 5212 1 . TYR 54 54 5212 1 . ARG 55 55 5212 1 . VAL 56 56 5212 1 . SER 57 57 5212 1 . GLN 58 58 5212 1 . THR 59 59 5212 1 . GLU 60 60 5212 1 . THR 61 61 5212 1 . GLY 62 62 5212 1 . SER 63 63 5212 1 . TRP 64 64 5212 1 . SER 65 65 5212 1 . ALA 66 66 5212 1 . GLU 67 67 5212 1 . THR 68 68 5212 1 . ALA 69 69 5212 1 . PRO 70 70 5212 1 . GLY 71 71 5212 1 . VAL 72 72 5212 1 . HIS 73 73 5212 1 . LYS 74 74 5212 1 . ARG 75 75 5212 1 . TYR 76 76 5212 1 . PHE 77 77 5212 1 . ARG 78 78 5212 1 . LYS 79 79 5212 1 . ILE 80 80 5212 1 . LYS 81 81 5212 1 . ASN 82 82 5212 1 . LEU 83 83 5212 1 . ILE 84 84 5212 1 . SER 85 85 5212 1 . ALA 86 86 5212 1 . PHE 87 87 5212 1 . GLN 88 88 5212 1 . LYS 89 89 5212 1 . PRO 90 90 5212 1 . ASP 91 91 5212 1 . GLN 92 92 5212 1 . GLY 93 93 5212 1 . ILE 94 94 5212 1 . VAL 95 95 5212 1 . ILE 96 96 5212 1 . PRO 97 97 5212 1 . LEU 98 98 5212 1 . GLN 99 99 5212 1 . TYR 100 100 5212 1 . PRO 101 101 5212 1 . VAL 102 102 5212 1 . GLU 103 103 5212 1 . LYS 104 104 5212 1 . LYS 105 105 5212 1 . SER 106 106 5212 1 . SER 107 107 5212 1 . ALA 108 108 5212 1 . ARG 109 109 5212 1 . SER 110 110 5212 1 . THR 111 111 5212 1 . GLN 112 112 5212 1 . GLY 113 113 5212 1 . THR 114 114 5212 1 . THR 115 115 5212 1 . GLY 116 116 5212 1 . ILE 117 117 5212 1 . ARG 118 118 5212 1 . GLU 119 119 5212 1 . ASP 120 120 5212 1 . PRO 121 121 5212 1 . ASP 122 122 5212 1 . VAL 123 123 5212 1 . CYS 124 124 5212 1 . LEU 125 125 5212 1 . LYS 126 126 5212 1 . ALA 127 127 5212 1 . PRO 128 128 5212 1 stop_ save_ save_peptide_n-pY _Entity.Sf_category entity _Entity.Sf_framecode peptide_n-pY _Entity.Entry_ID 5212 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'peptide n-pY' _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 RKSLTIXAX _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 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'peptide n-pY' common 5212 2 n-pY abbreviation 5212 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ARG . 5212 2 2 . LYS . 5212 2 3 . SER . 5212 2 4 . LEU . 5212 2 5 . THR . 5212 2 6 . ILE . 5212 2 7 . PTR . 5212 2 8 . ALA . 5212 2 9 . NH2 . 5212 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ARG 1 1 5212 2 . LYS 2 2 5212 2 . SER 3 3 5212 2 . LEU 4 4 5212 2 . THR 5 5 5212 2 . ILE 6 6 5212 2 . PTR 7 7 5212 2 . ALA 8 8 5212 2 . NH2 9 9 5212 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5212 _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 $SAP_SH2D1A . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5212 1 2 2 $peptide_n-pY . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5212 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 5212 _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 $SAP_SH2D1A . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 5212 1 2 2 $peptide_n-pY . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5212 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PTR _Chem_comp.Entry_ID 5212 _Chem_comp.ID PTR _Chem_comp.Provenance . _Chem_comp.Name O-PHOSPHOTYROSINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code PTR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code PTR _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID TYR _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms PHOSPHONOTYROSINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H12 N O6 P' _Chem_comp.Formula_weight 261.168 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 14:15:02 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O SMILES ACDLabs 10.04 5212 PTR N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 5212 PTR N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES CACTVS 3.341 5212 PTR c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5212 PTR c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 5212 PTR InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 InChI InChI 1.03 5212 PTR DCWXELXMIBXGTH-QMMMGPOBSA-N InChIKey InChI 1.03 5212 PTR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID O-phosphono-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 5212 PTR '(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5212 PTR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 46.366 . 11.139 . -0.665 . 1.298 0.975 3.302 1 . 5212 PTR CA . CA . . C . . S 0 . . . . no no . . . . 44.969 . 11.616 . -0.749 . -0.036 0.399 3.512 2 . 5212 PTR C . C . . C . . N 0 . . . . no no . . . . 44.978 . 13.010 . -1.358 . -0.148 -0.106 4.928 3 . 5212 PTR O . O . . O . . N 0 . . . . no no . . . . 43.891 . 13.514 . -1.708 . 0.833 -0.507 5.505 4 . 5212 PTR OXT . OXT . . O . . N 0 . . . . no yes . . . . 46.088 . 13.575 . -1.497 . -1.339 -0.110 5.546 5 . 5212 PTR CB . CB . . C . . N 0 . . . . no no . . . . 44.332 . 11.618 . 0.644 . -0.250 -0.760 2.538 6 . 5212 PTR CG . CG . . C . . N 0 . . . . yes no . . . . 44.885 . 12.640 . 1.620 . -0.138 -0.254 1.123 7 . 5212 PTR CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 45.913 . 12.302 . 2.506 . 1.089 -0.250 0.487 8 . 5212 PTR CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 44.319 . 13.921 . 1.716 . -1.264 0.198 0.461 9 . 5212 PTR CE1 . CE1 . . C . . N 0 . . . . yes no . . . . 46.364 . 13.214 . 3.480 . 1.194 0.212 -0.810 10 . 5212 PTR CE2 . CE2 . . C . . N 0 . . . . yes no . . . . 44.753 . 14.849 . 2.683 . -1.163 0.668 -0.834 11 . 5212 PTR CZ . CZ . . C . . N 0 . . . . yes no . . . . 45.772 . 14.487 . 3.562 . 0.067 0.673 -1.474 12 . 5212 PTR OH . OH . . O . . N 0 . . . . no no . . . . 46.216 . 15.385 . 4.594 . 0.168 1.129 -2.750 13 . 5212 PTR P . P . . P . . N 0 . . . . no no . . . . 45.382 . 15.884 . 5.757 . -0.065 -0.136 -3.717 14 . 5212 PTR O1P . O1P . . O . . N 0 . . . . no no . . . . 44.096 . 16.422 . 5.355 . -1.409 -0.705 -3.467 15 . 5212 PTR O2P . O2P . . O . . N 0 . . . . no no . . . . 46.274 . 16.938 . 6.218 . 0.040 0.334 -5.253 16 . 5212 PTR O3P . O3P . . O . . N 0 . . . . no no . . . . 45.279 . 14.830 . 6.778 . 1.053 -1.253 -3.419 17 . 5212 PTR H . H . . H . . N 0 . . . . no no . . . . 46.360 . 10.204 . -0.256 . 1.963 0.235 3.473 18 . 5212 PTR HN2 . HN2 . . H . . N 0 . . . . no yes . . . . 46.972 . 11.785 . -0.159 . 1.365 1.204 2.322 19 . 5212 PTR HA . HA . . H . . N 0 . . . . no no . . . . 44.360 . 10.939 . -1.392 . -0.793 1.164 3.339 20 . 5212 PTR HXT . HXT . . H . . N 0 . . . . no yes . . . . 46.093 . 14.445 . -1.877 . -1.411 -0.435 6.454 21 . 5212 PTR HB2 . HB2 . . H . . N 0 . . . . no no . . . . 43.226 . 11.735 . 0.556 . 0.506 -1.525 2.711 22 . 5212 PTR HB3 . HB3 . . H . . N 0 . . . . no no . . . . 44.388 . 10.597 . 1.089 . -1.241 -1.187 2.694 23 . 5212 PTR HD1 . HD1 . . H . . N 0 . . . . no no . . . . 46.374 . 11.302 . 2.435 . 1.966 -0.609 1.004 24 . 5212 PTR HD2 . HD2 . . H . . N 0 . . . . no no . . . . 43.515 . 14.204 . 1.015 . -2.222 0.194 0.959 25 . 5212 PTR HE1 . HE1 . . H . . N 0 . . . . no no . . . . 47.174 . 12.933 . 4.173 . 2.154 0.216 -1.306 26 . 5212 PTR HE2 . HE2 . . H . . N 0 . . . . no no . . . . 44.298 . 15.851 . 2.751 . -2.041 1.026 -1.349 27 . 5212 PTR HO2P . HO2P . . H . . N 0 . . . . no no . . . . 45.751 . 17.250 . 6.947 . -0.105 -0.451 -5.797 28 . 5212 PTR HO3P . HO3P . . H . . N 0 . . . . no no . . . . 44.756 . 15.142 . 7.507 . 1.911 -0.843 -3.593 29 . 5212 PTR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 5212 PTR 2 . SING N H no N 2 . 5212 PTR 3 . SING N HN2 no N 3 . 5212 PTR 4 . SING CA C no N 4 . 5212 PTR 5 . SING CA CB no N 5 . 5212 PTR 6 . SING CA HA no N 6 . 5212 PTR 7 . DOUB C O no N 7 . 5212 PTR 8 . SING C OXT no N 8 . 5212 PTR 9 . SING OXT HXT no N 9 . 5212 PTR 10 . SING CB CG no N 10 . 5212 PTR 11 . SING CB HB2 no N 11 . 5212 PTR 12 . SING CB HB3 no N 12 . 5212 PTR 13 . DOUB CG CD1 yes N 13 . 5212 PTR 14 . SING CG CD2 yes N 14 . 5212 PTR 15 . SING CD1 CE1 yes N 15 . 5212 PTR 16 . SING CD1 HD1 no N 16 . 5212 PTR 17 . DOUB CD2 CE2 yes N 17 . 5212 PTR 18 . SING CD2 HD2 no N 18 . 5212 PTR 19 . DOUB CE1 CZ yes N 19 . 5212 PTR 20 . SING CE1 HE1 no N 20 . 5212 PTR 21 . SING CE2 CZ yes N 21 . 5212 PTR 22 . SING CE2 HE2 no N 22 . 5212 PTR 23 . SING CZ OH no N 23 . 5212 PTR 24 . SING OH P no N 24 . 5212 PTR 25 . DOUB P O1P no N 25 . 5212 PTR 26 . SING P O2P no N 26 . 5212 PTR 27 . SING P O3P no N 27 . 5212 PTR 28 . SING O2P HO2P no N 28 . 5212 PTR 29 . SING O3P HO3P no N 29 . 5212 PTR stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 5212 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 10:41:13 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID N SMILES ACDLabs 10.04 5212 NH2 InChI=1/H3N/h1H3 InChI InChI 1.02b 5212 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 5212 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 5212 NH2 [NH2] SMILES CACTVS 3.341 5212 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5212 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 5212 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 5212 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5212 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 5212 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 5212 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 5212 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 5212 NH2 2 . SING N HN2 no N 2 . 5212 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5212 _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 SAP/SH2D1A '[U-15N; U-13C]' . . 1 $SAP_SH2D1A . . 1 . . mM . . . . 5212 1 2 'peptide n-pY' . . . 2 $peptide_n-pY . . 1 . . mM . . . . 5212 1 3 'phosphate buffer' . . . . . . . 20 . . mM . . . . 5212 1 4 NaCl . . . . . . . 100 . . mM . . . . 5212 1 5 H2O . . . . . . . 90 . . % . . . . 5212 1 6 D2O . . . . . . . 10 . . % . . . . 5212 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5212 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 . n/a 5212 1 temperature 303 . K 5212 1 'ionic strength' 120 . mM 5212 1 pressure 1 . atm 5212 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 5212 _Software.ID 1 _Software.Name ARIA _Software.Version 1.0 _Software.Details Nilges loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5212 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5212 _Software.ID 2 _Software.Name NMRPipe _Software.Version 1.8 _Software.Details Delaglio loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5212 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 5212 _Software.ID 3 _Software.Name NMRView _Software.Version 3.0 _Software.Details Johnson loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5212 3 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 5212 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5212 _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 Varian INOVA . 600 . . . 5212 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 5212 _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 HN(CO)HB' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5212 1 2 '3D HNHB' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5212 1 3 '3D 15N,13C-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5212 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 5212 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5212 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 15N,13C-separated 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 5212 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D HNHB' _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 5212 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D HN(CO)HB' _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 5212 _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 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5212 1 N 15 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5212 1 C 13 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5212 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5212 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5212 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET C C 13 174.606 . . . . . . . . . . . 5212 1 2 . 1 1 2 2 ASP N N 15 125.351 . . . . . . . . . . . 5212 1 3 . 1 1 2 2 ASP CA C 13 54.205 . . . . . . . . . . . 5212 1 4 . 1 1 2 2 ASP HA H 1 4.547 . . . . . . . . . . . 5212 1 5 . 1 1 2 2 ASP CB C 13 41.056 . . . . . . . . . . . 5212 1 6 . 1 1 2 2 ASP HB3 H 1 2.491 . . . . . . . . . . . 5212 1 7 . 1 1 2 2 ASP HB2 H 1 2.662 . . . . . . . . . . . 5212 1 8 . 1 1 2 2 ASP C C 13 174.601 . . . . . . . . . . . 5212 1 9 . 1 1 3 3 ALA N N 15 123.511 . . . . . . . . . . . 5212 1 10 . 1 1 3 3 ALA H H 1 8.322 . . . . . . . . . . . 5212 1 11 . 1 1 3 3 ALA CA C 13 52.578 . . . . . . . . . . . 5212 1 12 . 1 1 3 3 ALA HA H 1 4.209 . . . . . . . . . . . 5212 1 13 . 1 1 3 3 ALA CB C 13 18.050 . . . . . . . . . . . 5212 1 14 . 1 1 3 3 ALA HB1 H 1 1.335 . . . . . . . . . . . 5212 1 15 . 1 1 3 3 ALA HB2 H 1 1.335 . . . . . . . . . . . 5212 1 16 . 1 1 3 3 ALA HB3 H 1 1.335 . . . . . . . . . . . 5212 1 17 . 1 1 3 3 ALA C C 13 176.782 . . . . . . . . . . . 5212 1 18 . 1 1 4 4 VAL N N 15 119.471 . . . . . . . . . . . 5212 1 19 . 1 1 4 4 VAL H H 1 7.889 . . . . . . . . . . . 5212 1 20 . 1 1 4 4 VAL CA C 13 60.838 . . . . . . . . . . . 5212 1 21 . 1 1 4 4 VAL HA H 1 4.240 . . . . . . . . . . . 5212 1 22 . 1 1 4 4 VAL CB C 13 33.103 . . . . . . . . . . . 5212 1 23 . 1 1 4 4 VAL HB H 1 2.013 . . . . . . . . . . . 5212 1 24 . 1 1 4 4 VAL CG2 C 13 20.434 . . . . . . . . . . . 5212 1 25 . 1 1 4 4 VAL HG21 H 1 0.668 . . . . . . . . . . . 5212 1 26 . 1 1 4 4 VAL HG22 H 1 0.668 . . . . . . . . . . . 5212 1 27 . 1 1 4 4 VAL HG23 H 1 0.668 . . . . . . . . . . . 5212 1 28 . 1 1 4 4 VAL CG1 C 13 22.219 . . . . . . . . . . . 5212 1 29 . 1 1 4 4 VAL HG11 H 1 0.755 . . . . . . . . . . . 5212 1 30 . 1 1 4 4 VAL HG12 H 1 0.755 . . . . . . . . . . . 5212 1 31 . 1 1 4 4 VAL HG13 H 1 0.755 . . . . . . . . . . . 5212 1 32 . 1 1 4 4 VAL C C 13 176.622 . . . . . . . . . . . 5212 1 33 . 1 1 5 5 ALA N N 15 123.084 . . . . . . . . . . . 5212 1 34 . 1 1 5 5 ALA H H 1 7.858 . . . . . . . . . . . 5212 1 35 . 1 1 5 5 ALA CA C 13 55.048 . . . . . . . . . . . 5212 1 36 . 1 1 5 5 ALA HA H 1 4.199 . . . . . . . . . . . 5212 1 37 . 1 1 5 5 ALA CB C 13 18.707 . . . . . . . . . . . 5212 1 38 . 1 1 5 5 ALA HB1 H 1 1.443 . . . . . . . . . . . 5212 1 39 . 1 1 5 5 ALA HB2 H 1 1.443 . . . . . . . . . . . 5212 1 40 . 1 1 5 5 ALA HB3 H 1 1.443 . . . . . . . . . . . 5212 1 41 . 1 1 5 5 ALA C C 13 177.935 . . . . . . . . . . . 5212 1 42 . 1 1 6 6 VAL N N 15 103.608 . . . . . . . . . . . 5212 1 43 . 1 1 6 6 VAL H H 1 7.120 . . . . . . . . . . . 5212 1 44 . 1 1 6 6 VAL CA C 13 60.567 . . . . . . . . . . . 5212 1 45 . 1 1 6 6 VAL HA H 1 4.625 . . . . . . . . . . . 5212 1 46 . 1 1 6 6 VAL CB C 13 31.114 . . . . . . . . . . . 5212 1 47 . 1 1 6 6 VAL HB H 1 2.736 . . . . . . . . . . . 5212 1 48 . 1 1 6 6 VAL CG2 C 13 18.526 . . . . . . . . . . . 5212 1 49 . 1 1 6 6 VAL HG21 H 1 0.910 . . . . . . . . . . . 5212 1 50 . 1 1 6 6 VAL HG22 H 1 0.910 . . . . . . . . . . . 5212 1 51 . 1 1 6 6 VAL HG23 H 1 0.910 . . . . . . . . . . . 5212 1 52 . 1 1 6 6 VAL CG1 C 13 22.258 . . . . . . . . . . . 5212 1 53 . 1 1 6 6 VAL HG11 H 1 0.752 . . . . . . . . . . . 5212 1 54 . 1 1 6 6 VAL HG12 H 1 0.752 . . . . . . . . . . . 5212 1 55 . 1 1 6 6 VAL HG13 H 1 0.752 . . . . . . . . . . . 5212 1 56 . 1 1 6 6 VAL C C 13 174.302 . . . . . . . . . . . 5212 1 57 . 1 1 7 7 TYR N N 15 123.524 . . . . . . . . . . . 5212 1 58 . 1 1 7 7 TYR H H 1 7.829 . . . . . . . . . . . 5212 1 59 . 1 1 7 7 TYR CA C 13 55.978 . . . . . . . . . . . 5212 1 60 . 1 1 7 7 TYR HA H 1 5.477 . . . . . . . . . . . 5212 1 61 . 1 1 7 7 TYR CB C 13 38.005 . . . . . . . . . . . 5212 1 62 . 1 1 7 7 TYR HB3 H 1 3.214 . . . . . . . . . . . 5212 1 63 . 1 1 7 7 TYR HB2 H 1 2.725 . . . . . . . . . . . 5212 1 64 . 1 1 7 7 TYR CD1 C 13 132.367 . . . . . . . . . . . 5212 1 65 . 1 1 7 7 TYR HD1 H 1 7.000 . . . . . . . . . . . 5212 1 66 . 1 1 7 7 TYR CE1 C 13 118.827 . . . . . . . . . . . 5212 1 67 . 1 1 7 7 TYR HE1 H 1 7.010 . . . . . . . . . . . 5212 1 68 . 1 1 7 7 TYR CE2 C 13 118.827 . . . . . . . . . . . 5212 1 69 . 1 1 7 7 TYR HE2 H 1 7.010 . . . . . . . . . . . 5212 1 70 . 1 1 7 7 TYR CD2 C 13 132.367 . . . . . . . . . . . 5212 1 71 . 1 1 7 7 TYR HD2 H 1 7.000 . . . . . . . . . . . 5212 1 72 . 1 1 7 7 TYR C C 13 175.117 . . . . . . . . . . . 5212 1 73 . 1 1 8 8 HIS N N 15 127.881 . . . . . . . . . . . 5212 1 74 . 1 1 8 8 HIS H H 1 9.110 . . . . . . . . . . . 5212 1 75 . 1 1 8 8 HIS CA C 13 57.181 . . . . . . . . . . . 5212 1 76 . 1 1 8 8 HIS HA H 1 4.029 . . . . . . . . . . . 5212 1 77 . 1 1 8 8 HIS CB C 13 33.519 . . . . . . . . . . . 5212 1 78 . 1 1 8 8 HIS HB3 H 1 3.240 . . . . . . . . . . . 5212 1 79 . 1 1 8 8 HIS HB2 H 1 2.621 . . . . . . . . . . . 5212 1 80 . 1 1 8 8 HIS CD2 C 13 94.171 . . . . . . . . . . . 5212 1 81 . 1 1 8 8 HIS HD2 H 1 7.673 . . . . . . . . . . . 5212 1 82 . 1 1 8 8 HIS C C 13 174.594 . . . . . . . . . . . 5212 1 83 . 1 1 9 9 GLY N N 15 105.598 . . . . . . . . . . . 5212 1 84 . 1 1 9 9 GLY H H 1 5.555 . . . . . . . . . . . 5212 1 85 . 1 1 9 9 GLY CA C 13 46.107 . . . . . . . . . . . 5212 1 86 . 1 1 9 9 GLY HA3 H 1 3.368 . . . . . . . . . . . 5212 1 87 . 1 1 9 9 GLY HA2 H 1 3.686 . . . . . . . . . . . 5212 1 88 . 1 1 9 9 GLY C C 13 174.137 . . . . . . . . . . . 5212 1 89 . 1 1 10 10 LYS N N 15 128.623 . . . . . . . . . . . 5212 1 90 . 1 1 10 10 LYS H H 1 8.545 . . . . . . . . . . . 5212 1 91 . 1 1 10 10 LYS CA C 13 56.021 . . . . . . . . . . . 5212 1 92 . 1 1 10 10 LYS HA H 1 4.583 . . . . . . . . . . . 5212 1 93 . 1 1 10 10 LYS CB C 13 30.664 . . . . . . . . . . . 5212 1 94 . 1 1 10 10 LYS HB3 H 1 1.976 . . . . . . . . . . . 5212 1 95 . 1 1 10 10 LYS HB2 H 1 1.699 . . . . . . . . . . . 5212 1 96 . 1 1 10 10 LYS CG C 13 25.262 . . . . . . . . . . . 5212 1 97 . 1 1 10 10 LYS HG3 H 1 1.401 . . . . . . . . . . . 5212 1 98 . 1 1 10 10 LYS HG2 H 1 1.491 . . . . . . . . . . . 5212 1 99 . 1 1 10 10 LYS CD C 13 29.465 . . . . . . . . . . . 5212 1 100 . 1 1 10 10 LYS HD3 H 1 1.752 . . . . . . . . . . . 5212 1 101 . 1 1 10 10 LYS HD2 H 1 1.752 . . . . . . . . . . . 5212 1 102 . 1 1 10 10 LYS CE C 13 42.207 . . . . . . . . . . . 5212 1 103 . 1 1 10 10 LYS HE3 H 1 3.084 . . . . . . . . . . . 5212 1 104 . 1 1 10 10 LYS HE2 H 1 3.084 . . . . . . . . . . . 5212 1 105 . 1 1 10 10 LYS C C 13 176.540 . . . . . . . . . . . 5212 1 106 . 1 1 11 11 ILE N N 15 116.797 . . . . . . . . . . . 5212 1 107 . 1 1 11 11 ILE H H 1 7.457 . . . . . . . . . . . 5212 1 108 . 1 1 11 11 ILE CA C 13 59.618 . . . . . . . . . . . 5212 1 109 . 1 1 11 11 ILE HA H 1 4.665 . . . . . . . . . . . 5212 1 110 . 1 1 11 11 ILE CB C 13 40.760 . . . . . . . . . . . 5212 1 111 . 1 1 11 11 ILE HB H 1 1.756 . . . . . . . . . . . 5212 1 112 . 1 1 11 11 ILE CG1 C 13 25.718 . . . . . . . . . . . 5212 1 113 . 1 1 11 11 ILE HG13 H 1 1.401 . . . . . . . . . . . 5212 1 114 . 1 1 11 11 ILE HG12 H 1 0.747 . . . . . . . . . . . 5212 1 115 . 1 1 11 11 ILE CD1 C 13 14.287 . . . . . . . . . . . 5212 1 116 . 1 1 11 11 ILE HD11 H 1 0.574 . . . . . . . . . . . 5212 1 117 . 1 1 11 11 ILE HD12 H 1 0.574 . . . . . . . . . . . 5212 1 118 . 1 1 11 11 ILE HD13 H 1 0.574 . . . . . . . . . . . 5212 1 119 . 1 1 11 11 ILE CG2 C 13 18.290 . . . . . . . . . . . 5212 1 120 . 1 1 11 11 ILE HG21 H 1 1.068 . . . . . . . . . . . 5212 1 121 . 1 1 11 11 ILE HG22 H 1 1.068 . . . . . . . . . . . 5212 1 122 . 1 1 11 11 ILE HG23 H 1 1.068 . . . . . . . . . . . 5212 1 123 . 1 1 11 11 ILE C C 13 175.325 . . . . . . . . . . . 5212 1 124 . 1 1 12 12 SER N N 15 117.826 . . . . . . . . . . . 5212 1 125 . 1 1 12 12 SER H H 1 8.685 . . . . . . . . . . . 5212 1 126 . 1 1 12 12 SER CA C 13 57.017 . . . . . . . . . . . 5212 1 127 . 1 1 12 12 SER HA H 1 4.478 . . . . . . . . . . . 5212 1 128 . 1 1 12 12 SER CB C 13 65.421 . . . . . . . . . . . 5212 1 129 . 1 1 12 12 SER HB3 H 1 4.067 . . . . . . . . . . . 5212 1 130 . 1 1 12 12 SER HB2 H 1 4.067 . . . . . . . . . . . 5212 1 131 . 1 1 12 12 SER C C 13 174.782 . . . . . . . . . . . 5212 1 132 . 1 1 13 13 ARG N N 15 121.663 . . . . . . . . . . . 5212 1 133 . 1 1 13 13 ARG H H 1 8.879 . . . . . . . . . . . 5212 1 134 . 1 1 13 13 ARG CA C 13 59.209 . . . . . . . . . . . 5212 1 135 . 1 1 13 13 ARG HA H 1 3.813 . . . . . . . . . . . 5212 1 136 . 1 1 13 13 ARG CB C 13 30.316 . . . . . . . . . . . 5212 1 137 . 1 1 13 13 ARG HB3 H 1 2.037 . . . . . . . . . . . 5212 1 138 . 1 1 13 13 ARG HB2 H 1 1.887 . . . . . . . . . . . 5212 1 139 . 1 1 13 13 ARG CG C 13 26.565 . . . . . . . . . . . 5212 1 140 . 1 1 13 13 ARG HG3 H 1 1.636 . . . . . . . . . . . 5212 1 141 . 1 1 13 13 ARG HG2 H 1 1.549 . . . . . . . . . . . 5212 1 142 . 1 1 13 13 ARG CD C 13 43.462 . . . . . . . . . . . 5212 1 143 . 1 1 13 13 ARG HD3 H 1 3.318 . . . . . . . . . . . 5212 1 144 . 1 1 13 13 ARG HD2 H 1 3.318 . . . . . . . . . . . 5212 1 145 . 1 1 13 13 ARG NE N 15 142.665 . . . . . . . . . . . 5212 1 146 . 1 1 13 13 ARG HE H 1 7.674 . . . . . . . . . . . 5212 1 147 . 1 1 13 13 ARG C C 13 179.820 . . . . . . . . . . . 5212 1 148 . 1 1 14 14 GLU N N 15 119.313 . . . . . . . . . . . 5212 1 149 . 1 1 14 14 GLU H H 1 9.096 . . . . . . . . . . . 5212 1 150 . 1 1 14 14 GLU CA C 13 59.783 . . . . . . . . . . . 5212 1 151 . 1 1 14 14 GLU HA H 1 3.881 . . . . . . . . . . . 5212 1 152 . 1 1 14 14 GLU CB C 13 29.409 . . . . . . . . . . . 5212 1 153 . 1 1 14 14 GLU HB3 H 1 1.948 . . . . . . . . . . . 5212 1 154 . 1 1 14 14 GLU HB2 H 1 2.045 . . . . . . . . . . . 5212 1 155 . 1 1 14 14 GLU CG C 13 36.949 . . . . . . . . . . . 5212 1 156 . 1 1 14 14 GLU HG3 H 1 2.307 . . . . . . . . . . . 5212 1 157 . 1 1 14 14 GLU HG2 H 1 2.307 . . . . . . . . . . . 5212 1 158 . 1 1 14 14 GLU C C 13 177.988 . . . . . . . . . . . 5212 1 159 . 1 1 15 15 THR N N 15 119.600 . . . . . . . . . . . 5212 1 160 . 1 1 15 15 THR H H 1 8.152 . . . . . . . . . . . 5212 1 161 . 1 1 15 15 THR CA C 13 67.776 . . . . . . . . . . . 5212 1 162 . 1 1 15 15 THR HA H 1 4.291 . . . . . . . . . . . 5212 1 163 . 1 1 15 15 THR CB C 13 66.915 . . . . . . . . . . . 5212 1 164 . 1 1 15 15 THR HB H 1 3.822 . . . . . . . . . . . 5212 1 165 . 1 1 15 15 THR CG2 C 13 22.209 . . . . . . . . . . . 5212 1 166 . 1 1 15 15 THR HG21 H 1 1.193 . . . . . . . . . . . 5212 1 167 . 1 1 15 15 THR HG22 H 1 1.193 . . . . . . . . . . . 5212 1 168 . 1 1 15 15 THR HG23 H 1 1.193 . . . . . . . . . . . 5212 1 169 . 1 1 15 15 THR C C 13 176.117 . . . . . . . . . . . 5212 1 170 . 1 1 16 16 GLY N N 15 107.881 . . . . . . . . . . . 5212 1 171 . 1 1 16 16 GLY H H 1 8.179 . . . . . . . . . . . 5212 1 172 . 1 1 16 16 GLY CA C 13 47.568 . . . . . . . . . . . 5212 1 173 . 1 1 16 16 GLY HA3 H 1 3.408 . . . . . . . . . . . 5212 1 174 . 1 1 16 16 GLY HA2 H 1 3.760 . . . . . . . . . . . 5212 1 175 . 1 1 16 16 GLY C C 13 174.369 . . . . . . . . . . . 5212 1 176 . 1 1 17 17 GLU N N 15 118.169 . . . . . . . . . . . 5212 1 177 . 1 1 17 17 GLU H H 1 7.902 . . . . . . . . . . . 5212 1 178 . 1 1 17 17 GLU CA C 13 59.355 . . . . . . . . . . . 5212 1 179 . 1 1 17 17 GLU HA H 1 3.706 . . . . . . . . . . . 5212 1 180 . 1 1 17 17 GLU CB C 13 29.152 . . . . . . . . . . . 5212 1 181 . 1 1 17 17 GLU HB3 H 1 2.360 . . . . . . . . . . . 5212 1 182 . 1 1 17 17 GLU HB2 H 1 1.761 . . . . . . . . . . . 5212 1 183 . 1 1 17 17 GLU CG C 13 35.389 . . . . . . . . . . . 5212 1 184 . 1 1 17 17 GLU HG3 H 1 1.883 . . . . . . . . . . . 5212 1 185 . 1 1 17 17 GLU HG2 H 1 2.521 . . . . . . . . . . . 5212 1 186 . 1 1 17 17 GLU C C 13 177.951 . . . . . . . . . . . 5212 1 187 . 1 1 18 18 LYS N N 15 117.563 . . . . . . . . . . . 5212 1 188 . 1 1 18 18 LYS H H 1 7.994 . . . . . . . . . . . 5212 1 189 . 1 1 18 18 LYS CA C 13 59.902 . . . . . . . . . . . 5212 1 190 . 1 1 18 18 LYS HA H 1 3.828 . . . . . . . . . . . 5212 1 191 . 1 1 18 18 LYS CB C 13 32.037 . . . . . . . . . . . 5212 1 192 . 1 1 18 18 LYS HB3 H 1 1.847 . . . . . . . . . . . 5212 1 193 . 1 1 18 18 LYS HB2 H 1 1.920 . . . . . . . . . . . 5212 1 194 . 1 1 18 18 LYS CG C 13 25.711 . . . . . . . . . . . 5212 1 195 . 1 1 18 18 LYS HG3 H 1 1.665 . . . . . . . . . . . 5212 1 196 . 1 1 18 18 LYS HG2 H 1 1.414 . . . . . . . . . . . 5212 1 197 . 1 1 18 18 LYS CD C 13 29.250 . . . . . . . . . . . 5212 1 198 . 1 1 18 18 LYS HD3 H 1 1.636 . . . . . . . . . . . 5212 1 199 . 1 1 18 18 LYS HD2 H 1 1.636 . . . . . . . . . . . 5212 1 200 . 1 1 18 18 LYS CE C 13 42.107 . . . . . . . . . . . 5212 1 201 . 1 1 18 18 LYS HE3 H 1 2.925 . . . . . . . . . . . 5212 1 202 . 1 1 18 18 LYS HE2 H 1 2.925 . . . . . . . . . . . 5212 1 203 . 1 1 18 18 LYS C C 13 179.931 . . . . . . . . . . . 5212 1 204 . 1 1 19 19 LEU N N 15 119.918 . . . . . . . . . . . 5212 1 205 . 1 1 19 19 LEU H H 1 8.191 . . . . . . . . . . . 5212 1 206 . 1 1 19 19 LEU CA C 13 57.577 . . . . . . . . . . . 5212 1 207 . 1 1 19 19 LEU HA H 1 3.941 . . . . . . . . . . . 5212 1 208 . 1 1 19 19 LEU CB C 13 42.732 . . . . . . . . . . . 5212 1 209 . 1 1 19 19 LEU HB3 H 1 1.723 . . . . . . . . . . . 5212 1 210 . 1 1 19 19 LEU HB2 H 1 0.998 . . . . . . . . . . . 5212 1 211 . 1 1 19 19 LEU CG C 13 26.302 . . . . . . . . . . . 5212 1 212 . 1 1 19 19 LEU HG H 1 1.742 . . . . . . . . . . . 5212 1 213 . 1 1 19 19 LEU CD1 C 13 26.347 . . . . . . . . . . . 5212 1 214 . 1 1 19 19 LEU HD11 H 1 0.556 . . . . . . . . . . . 5212 1 215 . 1 1 19 19 LEU HD12 H 1 0.556 . . . . . . . . . . . 5212 1 216 . 1 1 19 19 LEU HD13 H 1 0.556 . . . . . . . . . . . 5212 1 217 . 1 1 19 19 LEU CD2 C 13 22.563 . . . . . . . . . . . 5212 1 218 . 1 1 19 19 LEU HD21 H 1 0.782 . . . . . . . . . . . 5212 1 219 . 1 1 19 19 LEU HD22 H 1 0.782 . . . . . . . . . . . 5212 1 220 . 1 1 19 19 LEU HD23 H 1 0.782 . . . . . . . . . . . 5212 1 221 . 1 1 19 19 LEU C C 13 179.425 . . . . . . . . . . . 5212 1 222 . 1 1 20 20 LEU N N 15 117.114 . . . . . . . . . . . 5212 1 223 . 1 1 20 20 LEU H H 1 7.496 . . . . . . . . . . . 5212 1 224 . 1 1 20 20 LEU CA C 13 57.411 . . . . . . . . . . . 5212 1 225 . 1 1 20 20 LEU HA H 1 4.114 . . . . . . . . . . . 5212 1 226 . 1 1 20 20 LEU CB C 13 41.604 . . . . . . . . . . . 5212 1 227 . 1 1 20 20 LEU HB3 H 1 1.875 . . . . . . . . . . . 5212 1 228 . 1 1 20 20 LEU HB2 H 1 1.257 . . . . . . . . . . . 5212 1 229 . 1 1 20 20 LEU CG C 13 26.529 . . . . . . . . . . . 5212 1 230 . 1 1 20 20 LEU HG H 1 1.742 . . . . . . . . . . . 5212 1 231 . 1 1 20 20 LEU CD1 C 13 27.117 . . . . . . . . . . . 5212 1 232 . 1 1 20 20 LEU HD11 H 1 0.715 . . . . . . . . . . . 5212 1 233 . 1 1 20 20 LEU HD12 H 1 0.715 . . . . . . . . . . . 5212 1 234 . 1 1 20 20 LEU HD13 H 1 0.715 . . . . . . . . . . . 5212 1 235 . 1 1 20 20 LEU CD2 C 13 22.932 . . . . . . . . . . . 5212 1 236 . 1 1 20 20 LEU HD21 H 1 0.650 . . . . . . . . . . . 5212 1 237 . 1 1 20 20 LEU HD22 H 1 0.650 . . . . . . . . . . . 5212 1 238 . 1 1 20 20 LEU HD23 H 1 0.650 . . . . . . . . . . . 5212 1 239 . 1 1 20 20 LEU C C 13 179.402 . . . . . . . . . . . 5212 1 240 . 1 1 21 21 LEU N N 15 121.712 . . . . . . . . . . . 5212 1 241 . 1 1 21 21 LEU H H 1 8.985 . . . . . . . . . . . 5212 1 242 . 1 1 21 21 LEU CA C 13 58.004 . . . . . . . . . . . 5212 1 243 . 1 1 21 21 LEU HA H 1 3.830 . . . . . . . . . . . 5212 1 244 . 1 1 21 21 LEU CB C 13 41.715 . . . . . . . . . . . 5212 1 245 . 1 1 21 21 LEU HB3 H 1 1.728 . . . . . . . . . . . 5212 1 246 . 1 1 21 21 LEU HB2 H 1 1.386 . . . . . . . . . . . 5212 1 247 . 1 1 21 21 LEU CG C 13 27.409 . . . . . . . . . . . 5212 1 248 . 1 1 21 21 LEU HG H 1 1.620 . . . . . . . . . . . 5212 1 249 . 1 1 21 21 LEU CD1 C 13 25.514 . . . . . . . . . . . 5212 1 250 . 1 1 21 21 LEU HD11 H 1 0.716 . . . . . . . . . . . 5212 1 251 . 1 1 21 21 LEU HD12 H 1 0.716 . . . . . . . . . . . 5212 1 252 . 1 1 21 21 LEU HD13 H 1 0.716 . . . . . . . . . . . 5212 1 253 . 1 1 21 21 LEU CD2 C 13 23.057 . . . . . . . . . . . 5212 1 254 . 1 1 21 21 LEU HD21 H 1 0.729 . . . . . . . . . . . 5212 1 255 . 1 1 21 21 LEU HD22 H 1 0.729 . . . . . . . . . . . 5212 1 256 . 1 1 21 21 LEU HD23 H 1 0.729 . . . . . . . . . . . 5212 1 257 . 1 1 21 21 LEU C C 13 179.448 . . . . . . . . . . . 5212 1 258 . 1 1 22 22 ALA N N 15 119.032 . . . . . . . . . . . 5212 1 259 . 1 1 22 22 ALA H H 1 7.686 . . . . . . . . . . . 5212 1 260 . 1 1 22 22 ALA CA C 13 54.222 . . . . . . . . . . . 5212 1 261 . 1 1 22 22 ALA HA H 1 4.058 . . . . . . . . . . . 5212 1 262 . 1 1 22 22 ALA CB C 13 18.381 . . . . . . . . . . . 5212 1 263 . 1 1 22 22 ALA HB1 H 1 1.458 . . . . . . . . . . . 5212 1 264 . 1 1 22 22 ALA HB2 H 1 1.458 . . . . . . . . . . . 5212 1 265 . 1 1 22 22 ALA HB3 H 1 1.458 . . . . . . . . . . . 5212 1 266 . 1 1 22 22 ALA C C 13 179.212 . . . . . . . . . . . 5212 1 267 . 1 1 23 23 THR N N 15 109.333 . . . . . . . . . . . 5212 1 268 . 1 1 23 23 THR H H 1 7.419 . . . . . . . . . . . 5212 1 269 . 1 1 23 23 THR CA C 13 64.314 . . . . . . . . . . . 5212 1 270 . 1 1 23 23 THR HA H 1 4.091 . . . . . . . . . . . 5212 1 271 . 1 1 23 23 THR CB C 13 69.415 . . . . . . . . . . . 5212 1 272 . 1 1 23 23 THR HB H 1 4.141 . . . . . . . . . . . 5212 1 273 . 1 1 23 23 THR CG2 C 13 21.425 . . . . . . . . . . . 5212 1 274 . 1 1 23 23 THR HG21 H 1 1.401 . . . . . . . . . . . 5212 1 275 . 1 1 23 23 THR HG22 H 1 1.401 . . . . . . . . . . . 5212 1 276 . 1 1 23 23 THR HG23 H 1 1.401 . . . . . . . . . . . 5212 1 277 . 1 1 23 23 THR C C 13 176.706 . . . . . . . . . . . 5212 1 278 . 1 1 24 24 GLY N N 15 106.409 . . . . . . . . . . . 5212 1 279 . 1 1 24 24 GLY H H 1 7.356 . . . . . . . . . . . 5212 1 280 . 1 1 24 24 GLY CA C 13 46.547 . . . . . . . . . . . 5212 1 281 . 1 1 24 24 GLY HA3 H 1 3.700 . . . . . . . . . . . 5212 1 282 . 1 1 24 24 GLY HA2 H 1 3.907 . . . . . . . . . . . 5212 1 283 . 1 1 24 24 GLY C C 13 173.180 . . . . . . . . . . . 5212 1 284 . 1 1 25 25 LEU N N 15 120.797 . . . . . . . . . . . 5212 1 285 . 1 1 25 25 LEU H H 1 7.295 . . . . . . . . . . . 5212 1 286 . 1 1 25 25 LEU CA C 13 52.934 . . . . . . . . . . . 5212 1 287 . 1 1 25 25 LEU HA H 1 4.613 . . . . . . . . . . . 5212 1 288 . 1 1 25 25 LEU CB C 13 43.936 . . . . . . . . . . . 5212 1 289 . 1 1 25 25 LEU HB3 H 1 1.104 . . . . . . . . . . . 5212 1 290 . 1 1 25 25 LEU HB2 H 1 1.104 . . . . . . . . . . . 5212 1 291 . 1 1 25 25 LEU CG C 13 25.685 . . . . . . . . . . . 5212 1 292 . 1 1 25 25 LEU HG H 1 1.272 . . . . . . . . . . . 5212 1 293 . 1 1 25 25 LEU CD1 C 13 24.184 . . . . . . . . . . . 5212 1 294 . 1 1 25 25 LEU HD11 H 1 0.194 . . . . . . . . . . . 5212 1 295 . 1 1 25 25 LEU HD12 H 1 0.194 . . . . . . . . . . . 5212 1 296 . 1 1 25 25 LEU HD13 H 1 0.194 . . . . . . . . . . . 5212 1 297 . 1 1 25 25 LEU CD2 C 13 23.054 . . . . . . . . . . . 5212 1 298 . 1 1 25 25 LEU HD21 H 1 0.523 . . . . . . . . . . . 5212 1 299 . 1 1 25 25 LEU HD22 H 1 0.523 . . . . . . . . . . . 5212 1 300 . 1 1 25 25 LEU HD23 H 1 0.523 . . . . . . . . . . . 5212 1 301 . 1 1 25 25 LEU C C 13 175.759 . . . . . . . . . . . 5212 1 302 . 1 1 26 26 ASP N N 15 127.752 . . . . . . . . . . . 5212 1 303 . 1 1 26 26 ASP H H 1 8.888 . . . . . . . . . . . 5212 1 304 . 1 1 26 26 ASP CA C 13 55.703 . . . . . . . . . . . 5212 1 305 . 1 1 26 26 ASP HA H 1 4.763 . . . . . . . . . . . 5212 1 306 . 1 1 26 26 ASP CB C 13 40.622 . . . . . . . . . . . 5212 1 307 . 1 1 26 26 ASP HB3 H 1 2.778 . . . . . . . . . . . 5212 1 308 . 1 1 26 26 ASP HB2 H 1 2.778 . . . . . . . . . . . 5212 1 309 . 1 1 26 26 ASP C C 13 177.601 . . . . . . . . . . . 5212 1 310 . 1 1 27 27 GLY N N 15 108.486 . . . . . . . . . . . 5212 1 311 . 1 1 27 27 GLY H H 1 9.979 . . . . . . . . . . . 5212 1 312 . 1 1 27 27 GLY CA C 13 45.187 . . . . . . . . . . . 5212 1 313 . 1 1 27 27 GLY HA3 H 1 4.621 . . . . . . . . . . . 5212 1 314 . 1 1 27 27 GLY HA2 H 1 3.632 . . . . . . . . . . . 5212 1 315 . 1 1 27 27 GLY C C 13 176.386 . . . . . . . . . . . 5212 1 316 . 1 1 28 28 SER N N 15 121.801 . . . . . . . . . . . 5212 1 317 . 1 1 28 28 SER H H 1 8.330 . . . . . . . . . . . 5212 1 318 . 1 1 28 28 SER CA C 13 59.165 . . . . . . . . . . . 5212 1 319 . 1 1 28 28 SER HA H 1 6.323 . . . . . . . . . . . 5212 1 320 . 1 1 28 28 SER CB C 13 63.704 . . . . . . . . . . . 5212 1 321 . 1 1 28 28 SER HB3 H 1 3.983 . . . . . . . . . . . 5212 1 322 . 1 1 28 28 SER HB2 H 1 3.983 . . . . . . . . . . . 5212 1 323 . 1 1 28 28 SER C C 13 173.456 . . . . . . . . . . . 5212 1 324 . 1 1 29 29 TYR N N 15 118.412 . . . . . . . . . . . 5212 1 325 . 1 1 29 29 TYR H H 1 8.279 . . . . . . . . . . . 5212 1 326 . 1 1 29 29 TYR CA C 13 56.009 . . . . . . . . . . . 5212 1 327 . 1 1 29 29 TYR HA H 1 6.271 . . . . . . . . . . . 5212 1 328 . 1 1 29 29 TYR CB C 13 43.658 . . . . . . . . . . . 5212 1 329 . 1 1 29 29 TYR HB3 H 1 2.887 . . . . . . . . . . . 5212 1 330 . 1 1 29 29 TYR HB2 H 1 2.887 . . . . . . . . . . . 5212 1 331 . 1 1 29 29 TYR CD1 C 13 134.029 . . . . . . . . . . . 5212 1 332 . 1 1 29 29 TYR HD1 H 1 7.438 . . . . . . . . . . . 5212 1 333 . 1 1 29 29 TYR CE1 C 13 117.400 . . . . . . . . . . . 5212 1 334 . 1 1 29 29 TYR HE1 H 1 6.502 . . . . . . . . . . . 5212 1 335 . 1 1 29 29 TYR CE2 C 13 117.440 . . . . . . . . . . . 5212 1 336 . 1 1 29 29 TYR HE2 H 1 6.307 . . . . . . . . . . . 5212 1 337 . 1 1 29 29 TYR CD2 C 13 132.458 . . . . . . . . . . . 5212 1 338 . 1 1 29 29 TYR HD2 H 1 6.508 . . . . . . . . . . . 5212 1 339 . 1 1 29 29 TYR C C 13 171.617 . . . . . . . . . . . 5212 1 340 . 1 1 30 30 LEU N N 15 112.084 . . . . . . . . . . . 5212 1 341 . 1 1 30 30 LEU H H 1 8.751 . . . . . . . . . . . 5212 1 342 . 1 1 30 30 LEU CA C 13 54.280 . . . . . . . . . . . 5212 1 343 . 1 1 30 30 LEU HA H 1 4.722 . . . . . . . . . . . 5212 1 344 . 1 1 30 30 LEU CB C 13 44.088 . . . . . . . . . . . 5212 1 345 . 1 1 30 30 LEU HB3 H 1 1.891 . . . . . . . . . . . 5212 1 346 . 1 1 30 30 LEU HB2 H 1 2.263 . . . . . . . . . . . 5212 1 347 . 1 1 30 30 LEU CG C 13 26.090 . . . . . . . . . . . 5212 1 348 . 1 1 30 30 LEU HG H 1 1.578 . . . . . . . . . . . 5212 1 349 . 1 1 30 30 LEU CD1 C 13 24.148 . . . . . . . . . . . 5212 1 350 . 1 1 30 30 LEU HD11 H 1 0.618 . . . . . . . . . . . 5212 1 351 . 1 1 30 30 LEU HD12 H 1 0.618 . . . . . . . . . . . 5212 1 352 . 1 1 30 30 LEU HD13 H 1 0.618 . . . . . . . . . . . 5212 1 353 . 1 1 30 30 LEU CD2 C 13 27.765 . . . . . . . . . . . 5212 1 354 . 1 1 30 30 LEU HD21 H 1 0.302 . . . . . . . . . . . 5212 1 355 . 1 1 30 30 LEU HD22 H 1 0.302 . . . . . . . . . . . 5212 1 356 . 1 1 30 30 LEU HD23 H 1 0.302 . . . . . . . . . . . 5212 1 357 . 1 1 30 30 LEU C C 13 173.917 . . . . . . . . . . . 5212 1 358 . 1 1 31 31 LEU N N 15 121.318 . . . . . . . . . . . 5212 1 359 . 1 1 31 31 LEU H H 1 8.972 . . . . . . . . . . . 5212 1 360 . 1 1 31 31 LEU CA C 13 53.367 . . . . . . . . . . . 5212 1 361 . 1 1 31 31 LEU HA H 1 5.932 . . . . . . . . . . . 5212 1 362 . 1 1 31 31 LEU CB C 13 48.000 . . . . . . . . . . . 5212 1 363 . 1 1 31 31 LEU HB3 H 1 1.437 . . . . . . . . . . . 5212 1 364 . 1 1 31 31 LEU HB2 H 1 1.762 . . . . . . . . . . . 5212 1 365 . 1 1 31 31 LEU CG C 13 27.548 . . . . . . . . . . . 5212 1 366 . 1 1 31 31 LEU HG H 1 1.656 . . . . . . . . . . . 5212 1 367 . 1 1 31 31 LEU CD1 C 13 25.461 . . . . . . . . . . . 5212 1 368 . 1 1 31 31 LEU HD11 H 1 0.783 . . . . . . . . . . . 5212 1 369 . 1 1 31 31 LEU HD12 H 1 0.783 . . . . . . . . . . . 5212 1 370 . 1 1 31 31 LEU HD13 H 1 0.783 . . . . . . . . . . . 5212 1 371 . 1 1 31 31 LEU CD2 C 13 25.754 . . . . . . . . . . . 5212 1 372 . 1 1 31 31 LEU HD21 H 1 0.640 . . . . . . . . . . . 5212 1 373 . 1 1 31 31 LEU HD22 H 1 0.640 . . . . . . . . . . . 5212 1 374 . 1 1 31 31 LEU HD23 H 1 0.640 . . . . . . . . . . . 5212 1 375 . 1 1 31 31 LEU C C 13 174.540 . . . . . . . . . . . 5212 1 376 . 1 1 32 32 ARG N N 15 119.531 . . . . . . . . . . . 5212 1 377 . 1 1 32 32 ARG H H 1 8.989 . . . . . . . . . . . 5212 1 378 . 1 1 32 32 ARG CA C 13 53.601 . . . . . . . . . . . 5212 1 379 . 1 1 32 32 ARG HA H 1 5.406 . . . . . . . . . . . 5212 1 380 . 1 1 32 32 ARG CB C 13 33.833 . . . . . . . . . . . 5212 1 381 . 1 1 32 32 ARG HB3 H 1 2.135 . . . . . . . . . . . 5212 1 382 . 1 1 32 32 ARG HB2 H 1 1.677 . . . . . . . . . . . 5212 1 383 . 1 1 32 32 ARG CG C 13 26.678 . . . . . . . . . . . 5212 1 384 . 1 1 32 32 ARG HG3 H 1 1.583 . . . . . . . . . . . 5212 1 385 . 1 1 32 32 ARG HG2 H 1 1.436 . . . . . . . . . . . 5212 1 386 . 1 1 32 32 ARG CD C 13 42.729 . . . . . . . . . . . 5212 1 387 . 1 1 32 32 ARG HD3 H 1 3.205 . . . . . . . . . . . 5212 1 388 . 1 1 32 32 ARG HD2 H 1 2.597 . . . . . . . . . . . 5212 1 389 . 1 1 32 32 ARG NE N 15 145.595 . . . . . . . . . . . 5212 1 390 . 1 1 32 32 ARG HE H 1 8.258 . . . . . . . . . . . 5212 1 391 . 1 1 32 32 ARG C C 13 174.054 . . . . . . . . . . . 5212 1 392 . 1 1 33 33 ASP N N 15 124.715 . . . . . . . . . . . 5212 1 393 . 1 1 33 33 ASP H H 1 8.607 . . . . . . . . . . . 5212 1 394 . 1 1 33 33 ASP CA C 13 56.092 . . . . . . . . . . . 5212 1 395 . 1 1 33 33 ASP HA H 1 4.916 . . . . . . . . . . . 5212 1 396 . 1 1 33 33 ASP CB C 13 39.825 . . . . . . . . . . . 5212 1 397 . 1 1 33 33 ASP HB3 H 1 2.818 . . . . . . . . . . . 5212 1 398 . 1 1 33 33 ASP HB2 H 1 2.694 . . . . . . . . . . . 5212 1 399 . 1 1 33 33 ASP C C 13 177.540 . . . . . . . . . . . 5212 1 400 . 1 1 34 34 SER N N 15 117.670 . . . . . . . . . . . 5212 1 401 . 1 1 34 34 SER H H 1 8.501 . . . . . . . . . . . 5212 1 402 . 1 1 34 34 SER CA C 13 58.561 . . . . . . . . . . . 5212 1 403 . 1 1 34 34 SER HA H 1 4.788 . . . . . . . . . . . 5212 1 404 . 1 1 34 34 SER CB C 13 63.804 . . . . . . . . . . . 5212 1 405 . 1 1 34 34 SER HB3 H 1 3.843 . . . . . . . . . . . 5212 1 406 . 1 1 34 34 SER HB2 H 1 4.037 . . . . . . . . . . . 5212 1 407 . 1 1 34 34 SER C C 13 176.983 . . . . . . . . . . . 5212 1 408 . 1 1 35 35 GLU N N 15 130.648 . . . . . . . . . . . 5212 1 409 . 1 1 35 35 GLU H H 1 11.130 . . . . . . . . . . . 5212 1 410 . 1 1 35 35 GLU CA C 13 57.607 . . . . . . . . . . . 5212 1 411 . 1 1 35 35 GLU HA H 1 4.399 . . . . . . . . . . . 5212 1 412 . 1 1 35 35 GLU CB C 13 30.912 . . . . . . . . . . . 5212 1 413 . 1 1 35 35 GLU HB3 H 1 2.195 . . . . . . . . . . . 5212 1 414 . 1 1 35 35 GLU HB2 H 1 2.195 . . . . . . . . . . . 5212 1 415 . 1 1 35 35 GLU CG C 13 37.898 . . . . . . . . . . . 5212 1 416 . 1 1 35 35 GLU HG3 H 1 2.404 . . . . . . . . . . . 5212 1 417 . 1 1 35 35 GLU HG2 H 1 2.404 . . . . . . . . . . . 5212 1 418 . 1 1 35 35 GLU C C 13 177.008 . . . . . . . . . . . 5212 1 419 . 1 1 36 36 SER N N 15 113.938 . . . . . . . . . . . 5212 1 420 . 1 1 36 36 SER H H 1 8.204 . . . . . . . . . . . 5212 1 421 . 1 1 36 36 SER CA C 13 59.765 . . . . . . . . . . . 5212 1 422 . 1 1 36 36 SER HA H 1 4.518 . . . . . . . . . . . 5212 1 423 . 1 1 36 36 SER CB C 13 64.634 . . . . . . . . . . . 5212 1 424 . 1 1 36 36 SER HB3 H 1 3.628 . . . . . . . . . . . 5212 1 425 . 1 1 36 36 SER HB2 H 1 3.628 . . . . . . . . . . . 5212 1 426 . 1 1 36 36 SER C C 13 173.756 . . . . . . . . . . . 5212 1 427 . 1 1 37 37 VAL N N 15 124.476 . . . . . . . . . . . 5212 1 428 . 1 1 37 37 VAL H H 1 7.968 . . . . . . . . . . . 5212 1 429 . 1 1 37 37 VAL CA C 13 59.114 . . . . . . . . . . . 5212 1 430 . 1 1 37 37 VAL HA H 1 4.488 . . . . . . . . . . . 5212 1 431 . 1 1 37 37 VAL CB C 13 33.171 . . . . . . . . . . . 5212 1 432 . 1 1 37 37 VAL HB H 1 1.865 . . . . . . . . . . . 5212 1 433 . 1 1 37 37 VAL CG2 C 13 19.757 . . . . . . . . . . . 5212 1 434 . 1 1 37 37 VAL HG21 H 1 0.720 . . . . . . . . . . . 5212 1 435 . 1 1 37 37 VAL HG22 H 1 0.720 . . . . . . . . . . . 5212 1 436 . 1 1 37 37 VAL HG23 H 1 0.720 . . . . . . . . . . . 5212 1 437 . 1 1 37 37 VAL CG1 C 13 22.144 . . . . . . . . . . . 5212 1 438 . 1 1 37 37 VAL HG11 H 1 0.894 . . . . . . . . . . . 5212 1 439 . 1 1 37 37 VAL HG12 H 1 0.894 . . . . . . . . . . . 5212 1 440 . 1 1 37 37 VAL HG13 H 1 0.894 . . . . . . . . . . . 5212 1 441 . 1 1 37 37 VAL C C 13 172.978 . . . . . . . . . . . 5212 1 442 . 1 1 38 38 PRO N N 15 113.434 . . . . . . . . . . . 5212 1 443 . 1 1 38 38 PRO CA C 13 63.344 . . . . . . . . . . . 5212 1 444 . 1 1 38 38 PRO HA H 1 4.356 . . . . . . . . . . . 5212 1 445 . 1 1 38 38 PRO CB C 13 31.919 . . . . . . . . . . . 5212 1 446 . 1 1 38 38 PRO HB3 H 1 1.870 . . . . . . . . . . . 5212 1 447 . 1 1 38 38 PRO HB2 H 1 2.267 . . . . . . . . . . . 5212 1 448 . 1 1 38 38 PRO CG C 13 27.485 . . . . . . . . . . . 5212 1 449 . 1 1 38 38 PRO HG3 H 1 2.074 . . . . . . . . . . . 5212 1 450 . 1 1 38 38 PRO HG2 H 1 2.074 . . . . . . . . . . . 5212 1 451 . 1 1 38 38 PRO CD C 13 50.908 . . . . . . . . . . . 5212 1 452 . 1 1 38 38 PRO HD3 H 1 3.747 . . . . . . . . . . . 5212 1 453 . 1 1 38 38 PRO HD2 H 1 3.679 . . . . . . . . . . . 5212 1 454 . 1 1 38 38 PRO C C 13 177.648 . . . . . . . . . . . 5212 1 455 . 1 1 39 39 GLY N N 15 111.055 . . . . . . . . . . . 5212 1 456 . 1 1 39 39 GLY H H 1 8.469 . . . . . . . . . . . 5212 1 457 . 1 1 39 39 GLY CA C 13 45.708 . . . . . . . . . . . 5212 1 458 . 1 1 39 39 GLY HA3 H 1 3.687 . . . . . . . . . . . 5212 1 459 . 1 1 39 39 GLY HA2 H 1 4.106 . . . . . . . . . . . 5212 1 460 . 1 1 39 39 GLY C C 13 172.764 . . . . . . . . . . . 5212 1 461 . 1 1 40 40 VAL N N 15 118.990 . . . . . . . . . . . 5212 1 462 . 1 1 40 40 VAL H H 1 7.264 . . . . . . . . . . . 5212 1 463 . 1 1 40 40 VAL CA C 13 60.777 . . . . . . . . . . . 5212 1 464 . 1 1 40 40 VAL HA H 1 4.493 . . . . . . . . . . . 5212 1 465 . 1 1 40 40 VAL CB C 13 34.069 . . . . . . . . . . . 5212 1 466 . 1 1 40 40 VAL HB H 1 2.202 . . . . . . . . . . . 5212 1 467 . 1 1 40 40 VAL CG2 C 13 23.384 . . . . . . . . . . . 5212 1 468 . 1 1 40 40 VAL HG21 H 1 0.980 . . . . . . . . . . . 5212 1 469 . 1 1 40 40 VAL HG22 H 1 0.980 . . . . . . . . . . . 5212 1 470 . 1 1 40 40 VAL HG23 H 1 0.980 . . . . . . . . . . . 5212 1 471 . 1 1 40 40 VAL CG1 C 13 22.036 . . . . . . . . . . . 5212 1 472 . 1 1 40 40 VAL HG11 H 1 1.171 . . . . . . . . . . . 5212 1 473 . 1 1 40 40 VAL HG12 H 1 1.171 . . . . . . . . . . . 5212 1 474 . 1 1 40 40 VAL HG13 H 1 1.171 . . . . . . . . . . . 5212 1 475 . 1 1 40 40 VAL C C 13 174.332 . . . . . . . . . . . 5212 1 476 . 1 1 41 41 TYR N N 15 123.980 . . . . . . . . . . . 5212 1 477 . 1 1 41 41 TYR H H 1 8.893 . . . . . . . . . . . 5212 1 478 . 1 1 41 41 TYR CA C 13 56.597 . . . . . . . . . . . 5212 1 479 . 1 1 41 41 TYR HA H 1 5.335 . . . . . . . . . . . 5212 1 480 . 1 1 41 41 TYR CB C 13 41.630 . . . . . . . . . . . 5212 1 481 . 1 1 41 41 TYR HB3 H 1 2.715 . . . . . . . . . . . 5212 1 482 . 1 1 41 41 TYR HB2 H 1 3.079 . . . . . . . . . . . 5212 1 483 . 1 1 41 41 TYR CD1 C 13 132.321 . . . . . . . . . . . 5212 1 484 . 1 1 41 41 TYR HD1 H 1 7.101 . . . . . . . . . . . 5212 1 485 . 1 1 41 41 TYR CE1 C 13 118.506 . . . . . . . . . . . 5212 1 486 . 1 1 41 41 TYR HE1 H 1 6.859 . . . . . . . . . . . 5212 1 487 . 1 1 41 41 TYR CE2 C 13 118.506 . . . . . . . . . . . 5212 1 488 . 1 1 41 41 TYR HE2 H 1 6.859 . . . . . . . . . . . 5212 1 489 . 1 1 41 41 TYR CD2 C 13 132.321 . . . . . . . . . . . 5212 1 490 . 1 1 41 41 TYR HD2 H 1 7.101 . . . . . . . . . . . 5212 1 491 . 1 1 41 41 TYR C C 13 174.399 . . . . . . . . . . . 5212 1 492 . 1 1 42 42 CYS N N 15 118.062 . . . . . . . . . . . 5212 1 493 . 1 1 42 42 CYS H H 1 10.077 . . . . . . . . . . . 5212 1 494 . 1 1 42 42 CYS CA C 13 56.889 . . . . . . . . . . . 5212 1 495 . 1 1 42 42 CYS HA H 1 5.235 . . . . . . . . . . . 5212 1 496 . 1 1 42 42 CYS CB C 13 30.181 . . . . . . . . . . . 5212 1 497 . 1 1 42 42 CYS HB3 H 1 2.555 . . . . . . . . . . . 5212 1 498 . 1 1 42 42 CYS HB2 H 1 2.691 . . . . . . . . . . . 5212 1 499 . 1 1 42 42 CYS C C 13 173.017 . . . . . . . . . . . 5212 1 500 . 1 1 43 43 LEU N N 15 129.375 . . . . . . . . . . . 5212 1 501 . 1 1 43 43 LEU H H 1 9.619 . . . . . . . . . . . 5212 1 502 . 1 1 43 43 LEU CA C 13 54.389 . . . . . . . . . . . 5212 1 503 . 1 1 43 43 LEU HA H 1 4.933 . . . . . . . . . . . 5212 1 504 . 1 1 43 43 LEU CB C 13 43.491 . . . . . . . . . . . 5212 1 505 . 1 1 43 43 LEU HB3 H 1 2.261 . . . . . . . . . . . 5212 1 506 . 1 1 43 43 LEU HB2 H 1 1.186 . . . . . . . . . . . 5212 1 507 . 1 1 43 43 LEU CG C 13 27.405 . . . . . . . . . . . 5212 1 508 . 1 1 43 43 LEU HG H 1 1.542 . . . . . . . . . . . 5212 1 509 . 1 1 43 43 LEU CD1 C 13 22.553 . . . . . . . . . . . 5212 1 510 . 1 1 43 43 LEU HD11 H 1 0.805 . . . . . . . . . . . 5212 1 511 . 1 1 43 43 LEU HD12 H 1 0.805 . . . . . . . . . . . 5212 1 512 . 1 1 43 43 LEU HD13 H 1 0.805 . . . . . . . . . . . 5212 1 513 . 1 1 43 43 LEU CD2 C 13 25.439 . . . . . . . . . . . 5212 1 514 . 1 1 43 43 LEU HD21 H 1 0.601 . . . . . . . . . . . 5212 1 515 . 1 1 43 43 LEU HD22 H 1 0.601 . . . . . . . . . . . 5212 1 516 . 1 1 43 43 LEU HD23 H 1 0.601 . . . . . . . . . . . 5212 1 517 . 1 1 43 43 LEU C C 13 173.967 . . . . . . . . . . . 5212 1 518 . 1 1 44 44 CYS N N 15 127.021 . . . . . . . . . . . 5212 1 519 . 1 1 44 44 CYS H H 1 9.114 . . . . . . . . . . . 5212 1 520 . 1 1 44 44 CYS CA C 13 57.578 . . . . . . . . . . . 5212 1 521 . 1 1 44 44 CYS HA H 1 5.026 . . . . . . . . . . . 5212 1 522 . 1 1 44 44 CYS CB C 13 30.016 . . . . . . . . . . . 5212 1 523 . 1 1 44 44 CYS HB3 H 1 2.297 . . . . . . . . . . . 5212 1 524 . 1 1 44 44 CYS HB2 H 1 2.809 . . . . . . . . . . . 5212 1 525 . 1 1 44 44 CYS C C 13 172.890 . . . . . . . . . . . 5212 1 526 . 1 1 45 45 VAL N N 15 123.988 . . . . . . . . . . . 5212 1 527 . 1 1 45 45 VAL H H 1 9.509 . . . . . . . . . . . 5212 1 528 . 1 1 45 45 VAL CA C 13 59.754 . . . . . . . . . . . 5212 1 529 . 1 1 45 45 VAL HA H 1 5.340 . . . . . . . . . . . 5212 1 530 . 1 1 45 45 VAL CB C 13 35.919 . . . . . . . . . . . 5212 1 531 . 1 1 45 45 VAL HB H 1 2.129 . . . . . . . . . . . 5212 1 532 . 1 1 45 45 VAL CG2 C 13 21.621 . . . . . . . . . . . 5212 1 533 . 1 1 45 45 VAL HG21 H 1 0.978 . . . . . . . . . . . 5212 1 534 . 1 1 45 45 VAL HG22 H 1 0.978 . . . . . . . . . . . 5212 1 535 . 1 1 45 45 VAL HG23 H 1 0.978 . . . . . . . . . . . 5212 1 536 . 1 1 45 45 VAL CG1 C 13 20.588 . . . . . . . . . . . 5212 1 537 . 1 1 45 45 VAL HG11 H 1 1.035 . . . . . . . . . . . 5212 1 538 . 1 1 45 45 VAL HG12 H 1 1.035 . . . . . . . . . . . 5212 1 539 . 1 1 45 45 VAL HG13 H 1 1.035 . . . . . . . . . . . 5212 1 540 . 1 1 45 45 VAL C C 13 173.927 . . . . . . . . . . . 5212 1 541 . 1 1 46 46 LEU N N 15 129.672 . . . . . . . . . . . 5212 1 542 . 1 1 46 46 LEU H H 1 8.714 . . . . . . . . . . . 5212 1 543 . 1 1 46 46 LEU CA C 13 54.999 . . . . . . . . . . . 5212 1 544 . 1 1 46 46 LEU HA H 1 5.024 . . . . . . . . . . . 5212 1 545 . 1 1 46 46 LEU CB C 13 43.954 . . . . . . . . . . . 5212 1 546 . 1 1 46 46 LEU HB3 H 1 1.208 . . . . . . . . . . . 5212 1 547 . 1 1 46 46 LEU HB2 H 1 2.227 . . . . . . . . . . . 5212 1 548 . 1 1 46 46 LEU CG C 13 27.126 . . . . . . . . . . . 5212 1 549 . 1 1 46 46 LEU HG H 1 1.728 . . . . . . . . . . . 5212 1 550 . 1 1 46 46 LEU CD1 C 13 23.680 . . . . . . . . . . . 5212 1 551 . 1 1 46 46 LEU HD11 H 1 0.748 . . . . . . . . . . . 5212 1 552 . 1 1 46 46 LEU HD12 H 1 0.748 . . . . . . . . . . . 5212 1 553 . 1 1 46 46 LEU HD13 H 1 0.748 . . . . . . . . . . . 5212 1 554 . 1 1 46 46 LEU CD2 C 13 25.480 . . . . . . . . . . . 5212 1 555 . 1 1 46 46 LEU HD21 H 1 0.721 . . . . . . . . . . . 5212 1 556 . 1 1 46 46 LEU HD22 H 1 0.721 . . . . . . . . . . . 5212 1 557 . 1 1 46 46 LEU HD23 H 1 0.721 . . . . . . . . . . . 5212 1 558 . 1 1 46 46 LEU C C 13 175.681 . . . . . . . . . . . 5212 1 559 . 1 1 47 47 TYR N N 15 126.680 . . . . . . . . . . . 5212 1 560 . 1 1 47 47 TYR H H 1 9.735 . . . . . . . . . . . 5212 1 561 . 1 1 47 47 TYR CA C 13 58.412 . . . . . . . . . . . 5212 1 562 . 1 1 47 47 TYR HA H 1 4.848 . . . . . . . . . . . 5212 1 563 . 1 1 47 47 TYR CB C 13 40.300 . . . . . . . . . . . 5212 1 564 . 1 1 47 47 TYR HB3 H 1 2.829 . . . . . . . . . . . 5212 1 565 . 1 1 47 47 TYR HB2 H 1 2.971 . . . . . . . . . . . 5212 1 566 . 1 1 47 47 TYR CD1 C 13 132.352 . . . . . . . . . . . 5212 1 567 . 1 1 47 47 TYR HD1 H 1 6.813 . . . . . . . . . . . 5212 1 568 . 1 1 47 47 TYR CE1 C 13 117.397 . . . . . . . . . . . 5212 1 569 . 1 1 47 47 TYR HE1 H 1 6.514 . . . . . . . . . . . 5212 1 570 . 1 1 47 47 TYR CE2 C 13 117.397 . . . . . . . . . . . 5212 1 571 . 1 1 47 47 TYR HE2 H 1 6.514 . . . . . . . . . . . 5212 1 572 . 1 1 47 47 TYR CD2 C 13 132.352 . . . . . . . . . . . 5212 1 573 . 1 1 47 47 TYR HD2 H 1 6.813 . . . . . . . . . . . 5212 1 574 . 1 1 47 47 TYR C C 13 174.425 . . . . . . . . . . . 5212 1 575 . 1 1 48 48 HIS N N 15 126.916 . . . . . . . . . . . 5212 1 576 . 1 1 48 48 HIS H H 1 9.841 . . . . . . . . . . . 5212 1 577 . 1 1 48 48 HIS CA C 13 54.656 . . . . . . . . . . . 5212 1 578 . 1 1 48 48 HIS HA H 1 4.192 . . . . . . . . . . . 5212 1 579 . 1 1 48 48 HIS CB C 13 26.861 . . . . . . . . . . . 5212 1 580 . 1 1 48 48 HIS HB3 H 1 2.828 . . . . . . . . . . . 5212 1 581 . 1 1 48 48 HIS HB2 H 1 3.351 . . . . . . . . . . . 5212 1 582 . 1 1 48 48 HIS CD2 C 13 117.566 . . . . . . . . . . . 5212 1 583 . 1 1 48 48 HIS HD2 H 1 6.879 . . . . . . . . . . . 5212 1 584 . 1 1 48 48 HIS C C 13 175.003 . . . . . . . . . . . 5212 1 585 . 1 1 49 49 GLY N N 15 103.141 . . . . . . . . . . . 5212 1 586 . 1 1 49 49 GLY H H 1 8.552 . . . . . . . . . . . 5212 1 587 . 1 1 49 49 GLY CA C 13 45.466 . . . . . . . . . . . 5212 1 588 . 1 1 49 49 GLY HA3 H 1 3.313 . . . . . . . . . . . 5212 1 589 . 1 1 49 49 GLY HA2 H 1 3.991 . . . . . . . . . . . 5212 1 590 . 1 1 49 49 GLY C C 13 171.407 . . . . . . . . . . . 5212 1 591 . 1 1 50 50 TYR N N 15 116.181 . . . . . . . . . . . 5212 1 592 . 1 1 50 50 TYR H H 1 7.798 . . . . . . . . . . . 5212 1 593 . 1 1 50 50 TYR CA C 13 56.850 . . . . . . . . . . . 5212 1 594 . 1 1 50 50 TYR HA H 1 4.859 . . . . . . . . . . . 5212 1 595 . 1 1 50 50 TYR CB C 13 42.289 . . . . . . . . . . . 5212 1 596 . 1 1 50 50 TYR HB3 H 1 2.948 . . . . . . . . . . . 5212 1 597 . 1 1 50 50 TYR HB2 H 1 2.635 . . . . . . . . . . . 5212 1 598 . 1 1 50 50 TYR CD1 C 13 132.993 . . . . . . . . . . . 5212 1 599 . 1 1 50 50 TYR HD1 H 1 7.281 . . . . . . . . . . . 5212 1 600 . 1 1 50 50 TYR CE1 C 13 117.523 . . . . . . . . . . . 5212 1 601 . 1 1 50 50 TYR HE1 H 1 6.856 . . . . . . . . . . . 5212 1 602 . 1 1 50 50 TYR CE2 C 13 117.523 . . . . . . . . . . . 5212 1 603 . 1 1 50 50 TYR HE2 H 1 6.856 . . . . . . . . . . . 5212 1 604 . 1 1 50 50 TYR CD2 C 13 132.993 . . . . . . . . . . . 5212 1 605 . 1 1 50 50 TYR HD2 H 1 7.281 . . . . . . . . . . . 5212 1 606 . 1 1 50 50 TYR C C 13 173.488 . . . . . . . . . . . 5212 1 607 . 1 1 51 51 ILE N N 15 121.303 . . . . . . . . . . . 5212 1 608 . 1 1 51 51 ILE H H 1 8.917 . . . . . . . . . . . 5212 1 609 . 1 1 51 51 ILE CA C 13 59.928 . . . . . . . . . . . 5212 1 610 . 1 1 51 51 ILE HA H 1 4.671 . . . . . . . . . . . 5212 1 611 . 1 1 51 51 ILE CB C 13 36.527 . . . . . . . . . . . 5212 1 612 . 1 1 51 51 ILE HB H 1 1.914 . . . . . . . . . . . 5212 1 613 . 1 1 51 51 ILE CG1 C 13 31.641 . . . . . . . . . . . 5212 1 614 . 1 1 51 51 ILE HG13 H 1 1.163 . . . . . . . . . . . 5212 1 615 . 1 1 51 51 ILE HG12 H 1 1.421 . . . . . . . . . . . 5212 1 616 . 1 1 51 51 ILE CD1 C 13 14.320 . . . . . . . . . . . 5212 1 617 . 1 1 51 51 ILE HD11 H 1 0.746 . . . . . . . . . . . 5212 1 618 . 1 1 51 51 ILE HD12 H 1 0.746 . . . . . . . . . . . 5212 1 619 . 1 1 51 51 ILE HD13 H 1 0.746 . . . . . . . . . . . 5212 1 620 . 1 1 51 51 ILE CG2 C 13 21.654 . . . . . . . . . . . 5212 1 621 . 1 1 51 51 ILE HG21 H 1 0.596 . . . . . . . . . . . 5212 1 622 . 1 1 51 51 ILE HG22 H 1 0.596 . . . . . . . . . . . 5212 1 623 . 1 1 51 51 ILE HG23 H 1 0.596 . . . . . . . . . . . 5212 1 624 . 1 1 51 51 ILE C C 13 176.888 . . . . . . . . . . . 5212 1 625 . 1 1 52 52 TYR N N 15 134.390 . . . . . . . . . . . 5212 1 626 . 1 1 52 52 TYR H H 1 9.568 . . . . . . . . . . . 5212 1 627 . 1 1 52 52 TYR CA C 13 59.819 . . . . . . . . . . . 5212 1 628 . 1 1 52 52 TYR HA H 1 4.393 . . . . . . . . . . . 5212 1 629 . 1 1 52 52 TYR CB C 13 38.584 . . . . . . . . . . . 5212 1 630 . 1 1 52 52 TYR HB3 H 1 3.131 . . . . . . . . . . . 5212 1 631 . 1 1 52 52 TYR HB2 H 1 2.756 . . . . . . . . . . . 5212 1 632 . 1 1 52 52 TYR CD1 C 13 132.560 . . . . . . . . . . . 5212 1 633 . 1 1 52 52 TYR HD1 H 1 7.178 . . . . . . . . . . . 5212 1 634 . 1 1 52 52 TYR CE1 C 13 118.337 . . . . . . . . . . . 5212 1 635 . 1 1 52 52 TYR HE1 H 1 7.147 . . . . . . . . . . . 5212 1 636 . 1 1 52 52 TYR CE2 C 13 118.337 . . . . . . . . . . . 5212 1 637 . 1 1 52 52 TYR HE2 H 1 7.147 . . . . . . . . . . . 5212 1 638 . 1 1 52 52 TYR CD2 C 13 132.560 . . . . . . . . . . . 5212 1 639 . 1 1 52 52 TYR HD2 H 1 7.178 . . . . . . . . . . . 5212 1 640 . 1 1 52 52 TYR C C 13 175.008 . . . . . . . . . . . 5212 1 641 . 1 1 53 53 THR N N 15 120.789 . . . . . . . . . . . 5212 1 642 . 1 1 53 53 THR H H 1 8.773 . . . . . . . . . . . 5212 1 643 . 1 1 53 53 THR CA C 13 61.518 . . . . . . . . . . . 5212 1 644 . 1 1 53 53 THR HA H 1 5.195 . . . . . . . . . . . 5212 1 645 . 1 1 53 53 THR CB C 13 69.803 . . . . . . . . . . . 5212 1 646 . 1 1 53 53 THR HB H 1 2.715 . . . . . . . . . . . 5212 1 647 . 1 1 53 53 THR CG2 C 13 22.551 . . . . . . . . . . . 5212 1 648 . 1 1 53 53 THR HG21 H 1 0.927 . . . . . . . . . . . 5212 1 649 . 1 1 53 53 THR HG22 H 1 0.927 . . . . . . . . . . . 5212 1 650 . 1 1 53 53 THR HG23 H 1 0.927 . . . . . . . . . . . 5212 1 651 . 1 1 53 53 THR C C 13 171.749 . . . . . . . . . . . 5212 1 652 . 1 1 54 54 TYR N N 15 126.801 . . . . . . . . . . . 5212 1 653 . 1 1 54 54 TYR H H 1 9.405 . . . . . . . . . . . 5212 1 654 . 1 1 54 54 TYR CA C 13 55.812 . . . . . . . . . . . 5212 1 655 . 1 1 54 54 TYR HA H 1 4.980 . . . . . . . . . . . 5212 1 656 . 1 1 54 54 TYR CB C 13 40.038 . . . . . . . . . . . 5212 1 657 . 1 1 54 54 TYR HB3 H 1 2.768 . . . . . . . . . . . 5212 1 658 . 1 1 54 54 TYR HB2 H 1 2.863 . . . . . . . . . . . 5212 1 659 . 1 1 54 54 TYR CD1 C 13 133.518 . . . . . . . . . . . 5212 1 660 . 1 1 54 54 TYR HD1 H 1 7.137 . . . . . . . . . . . 5212 1 661 . 1 1 54 54 TYR CE1 C 13 117.694 . . . . . . . . . . . 5212 1 662 . 1 1 54 54 TYR HE1 H 1 6.725 . . . . . . . . . . . 5212 1 663 . 1 1 54 54 TYR CE2 C 13 117.694 . . . . . . . . . . . 5212 1 664 . 1 1 54 54 TYR HE2 H 1 6.725 . . . . . . . . . . . 5212 1 665 . 1 1 54 54 TYR CD2 C 13 133.518 . . . . . . . . . . . 5212 1 666 . 1 1 54 54 TYR HD2 H 1 7.216 . . . . . . . . . . . 5212 1 667 . 1 1 54 54 TYR C C 13 175.824 . . . . . . . . . . . 5212 1 668 . 1 1 55 55 ARG N N 15 126.007 . . . . . . . . . . . 5212 1 669 . 1 1 55 55 ARG H H 1 9.729 . . . . . . . . . . . 5212 1 670 . 1 1 55 55 ARG CA C 13 58.087 . . . . . . . . . . . 5212 1 671 . 1 1 55 55 ARG HA H 1 5.165 . . . . . . . . . . . 5212 1 672 . 1 1 55 55 ARG CB C 13 29.954 . . . . . . . . . . . 5212 1 673 . 1 1 55 55 ARG HB3 H 1 2.045 . . . . . . . . . . . 5212 1 674 . 1 1 55 55 ARG HB2 H 1 1.725 . . . . . . . . . . . 5212 1 675 . 1 1 55 55 ARG CG C 13 30.156 . . . . . . . . . . . 5212 1 676 . 1 1 55 55 ARG HG3 H 1 2.127 . . . . . . . . . . . 5212 1 677 . 1 1 55 55 ARG HG2 H 1 1.920 . . . . . . . . . . . 5212 1 678 . 1 1 55 55 ARG CD C 13 43.505 . . . . . . . . . . . 5212 1 679 . 1 1 55 55 ARG HD3 H 1 3.304 . . . . . . . . . . . 5212 1 680 . 1 1 55 55 ARG HD2 H 1 3.035 . . . . . . . . . . . 5212 1 681 . 1 1 55 55 ARG NE N 15 145.528 . . . . . . . . . . . 5212 1 682 . 1 1 55 55 ARG HE H 1 8.083 . . . . . . . . . . . 5212 1 683 . 1 1 55 55 ARG C C 13 176.142 . . . . . . . . . . . 5212 1 684 . 1 1 56 56 VAL N N 15 126.814 . . . . . . . . . . . 5212 1 685 . 1 1 56 56 VAL H H 1 9.678 . . . . . . . . . . . 5212 1 686 . 1 1 56 56 VAL CA C 13 61.483 . . . . . . . . . . . 5212 1 687 . 1 1 56 56 VAL HA H 1 5.173 . . . . . . . . . . . 5212 1 688 . 1 1 56 56 VAL CB C 13 34.895 . . . . . . . . . . . 5212 1 689 . 1 1 56 56 VAL HB H 1 2.047 . . . . . . . . . . . 5212 1 690 . 1 1 56 56 VAL CG2 C 13 21.533 . . . . . . . . . . . 5212 1 691 . 1 1 56 56 VAL HG21 H 1 0.989 . . . . . . . . . . . 5212 1 692 . 1 1 56 56 VAL HG22 H 1 0.989 . . . . . . . . . . . 5212 1 693 . 1 1 56 56 VAL HG23 H 1 0.989 . . . . . . . . . . . 5212 1 694 . 1 1 56 56 VAL CG1 C 13 22.321 . . . . . . . . . . . 5212 1 695 . 1 1 56 56 VAL HG11 H 1 1.118 . . . . . . . . . . . 5212 1 696 . 1 1 56 56 VAL HG12 H 1 1.118 . . . . . . . . . . . 5212 1 697 . 1 1 56 56 VAL HG13 H 1 1.118 . . . . . . . . . . . 5212 1 698 . 1 1 56 56 VAL C C 13 173.916 . . . . . . . . . . . 5212 1 699 . 1 1 57 57 SER N N 15 119.797 . . . . . . . . . . . 5212 1 700 . 1 1 57 57 SER H H 1 8.929 . . . . . . . . . . . 5212 1 701 . 1 1 57 57 SER CA C 13 56.483 . . . . . . . . . . . 5212 1 702 . 1 1 57 57 SER HA H 1 5.395 . . . . . . . . . . . 5212 1 703 . 1 1 57 57 SER CB C 13 67.031 . . . . . . . . . . . 5212 1 704 . 1 1 57 57 SER HB3 H 1 3.922 . . . . . . . . . . . 5212 1 705 . 1 1 57 57 SER HB2 H 1 3.987 . . . . . . . . . . . 5212 1 706 . 1 1 57 57 SER C C 13 172.328 . . . . . . . . . . . 5212 1 707 . 1 1 58 58 GLN N N 15 122.774 . . . . . . . . . . . 5212 1 708 . 1 1 58 58 GLN H H 1 8.686 . . . . . . . . . . . 5212 1 709 . 1 1 58 58 GLN CA C 13 53.622 . . . . . . . . . . . 5212 1 710 . 1 1 58 58 GLN HA H 1 4.786 . . . . . . . . . . . 5212 1 711 . 1 1 58 58 GLN CB C 13 30.239 . . . . . . . . . . . 5212 1 712 . 1 1 58 58 GLN HB3 H 1 0.527 . . . . . . . . . . . 5212 1 713 . 1 1 58 58 GLN HB2 H 1 1.324 . . . . . . . . . . . 5212 1 714 . 1 1 58 58 GLN CG C 13 33.460 . . . . . . . . . . . 5212 1 715 . 1 1 58 58 GLN HG3 H 1 1.504 . . . . . . . . . . . 5212 1 716 . 1 1 58 58 GLN HG2 H 1 0.709 . . . . . . . . . . . 5212 1 717 . 1 1 58 58 GLN NE2 N 15 111.385 . . . . . . . . . . . 5212 1 718 . 1 1 58 58 GLN HE21 H 1 6.772 . . . . . . . . . . . 5212 1 719 . 1 1 58 58 GLN HE22 H 1 6.772 . . . . . . . . . . . 5212 1 720 . 1 1 58 58 GLN C C 13 177.091 . . . . . . . . . . . 5212 1 721 . 1 1 59 59 THR N N 15 116.362 . . . . . . . . . . . 5212 1 722 . 1 1 59 59 THR H H 1 8.857 . . . . . . . . . . . 5212 1 723 . 1 1 59 59 THR CA C 13 60.599 . . . . . . . . . . . 5212 1 724 . 1 1 59 59 THR HA H 1 4.488 . . . . . . . . . . . 5212 1 725 . 1 1 59 59 THR CB C 13 71.171 . . . . . . . . . . . 5212 1 726 . 1 1 59 59 THR HB H 1 4.572 . . . . . . . . . . . 5212 1 727 . 1 1 59 59 THR CG2 C 13 22.050 . . . . . . . . . . . 5212 1 728 . 1 1 59 59 THR HG21 H 1 1.205 . . . . . . . . . . . 5212 1 729 . 1 1 59 59 THR HG22 H 1 1.205 . . . . . . . . . . . 5212 1 730 . 1 1 59 59 THR HG23 H 1 1.205 . . . . . . . . . . . 5212 1 731 . 1 1 59 59 THR C C 13 176.647 . . . . . . . . . . . 5212 1 732 . 1 1 60 60 GLU N N 15 120.568 . . . . . . . . . . . 5212 1 733 . 1 1 60 60 GLU H H 1 9.277 . . . . . . . . . . . 5212 1 734 . 1 1 60 60 GLU CA C 13 58.770 . . . . . . . . . . . 5212 1 735 . 1 1 60 60 GLU HA H 1 4.136 . . . . . . . . . . . 5212 1 736 . 1 1 60 60 GLU CB C 13 29.125 . . . . . . . . . . . 5212 1 737 . 1 1 60 60 GLU HB3 H 1 2.087 . . . . . . . . . . . 5212 1 738 . 1 1 60 60 GLU HB2 H 1 2.087 . . . . . . . . . . . 5212 1 739 . 1 1 60 60 GLU CG C 13 36.159 . . . . . . . . . . . 5212 1 740 . 1 1 60 60 GLU HG3 H 1 2.316 . . . . . . . . . . . 5212 1 741 . 1 1 60 60 GLU HG2 H 1 2.316 . . . . . . . . . . . 5212 1 742 . 1 1 60 60 GLU C C 13 177.112 . . . . . . . . . . . 5212 1 743 . 1 1 61 61 THR N N 15 106.864 . . . . . . . . . . . 5212 1 744 . 1 1 61 61 THR H H 1 7.532 . . . . . . . . . . . 5212 1 745 . 1 1 61 61 THR CA C 13 61.337 . . . . . . . . . . . 5212 1 746 . 1 1 61 61 THR HA H 1 4.360 . . . . . . . . . . . 5212 1 747 . 1 1 61 61 THR CB C 13 68.877 . . . . . . . . . . . 5212 1 748 . 1 1 61 61 THR HB H 1 4.454 . . . . . . . . . . . 5212 1 749 . 1 1 61 61 THR CG2 C 13 21.789 . . . . . . . . . . . 5212 1 750 . 1 1 61 61 THR HG21 H 1 1.137 . . . . . . . . . . . 5212 1 751 . 1 1 61 61 THR HG22 H 1 1.137 . . . . . . . . . . . 5212 1 752 . 1 1 61 61 THR HG23 H 1 1.137 . . . . . . . . . . . 5212 1 753 . 1 1 61 61 THR C C 13 175.485 . . . . . . . . . . . 5212 1 754 . 1 1 62 62 GLY N N 15 110.534 . . . . . . . . . . . 5212 1 755 . 1 1 62 62 GLY H H 1 7.840 . . . . . . . . . . . 5212 1 756 . 1 1 62 62 GLY CA C 13 45.226 . . . . . . . . . . . 5212 1 757 . 1 1 62 62 GLY HA3 H 1 3.534 . . . . . . . . . . . 5212 1 758 . 1 1 62 62 GLY HA2 H 1 4.291 . . . . . . . . . . . 5212 1 759 . 1 1 62 62 GLY C C 13 173.978 . . . . . . . . . . . 5212 1 760 . 1 1 63 63 SER N N 15 115.524 . . . . . . . . . . . 5212 1 761 . 1 1 63 63 SER H H 1 7.195 . . . . . . . . . . . 5212 1 762 . 1 1 63 63 SER CA C 13 57.937 . . . . . . . . . . . 5212 1 763 . 1 1 63 63 SER HA H 1 4.795 . . . . . . . . . . . 5212 1 764 . 1 1 63 63 SER CB C 13 64.422 . . . . . . . . . . . 5212 1 765 . 1 1 63 63 SER HB3 H 1 3.842 . . . . . . . . . . . 5212 1 766 . 1 1 63 63 SER HB2 H 1 3.718 . . . . . . . . . . . 5212 1 767 . 1 1 63 63 SER C C 13 171.985 . . . . . . . . . . . 5212 1 768 . 1 1 64 64 TRP N N 15 122.067 . . . . . . . . . . . 5212 1 769 . 1 1 64 64 TRP H H 1 9.690 . . . . . . . . . . . 5212 1 770 . 1 1 64 64 TRP CA C 13 56.540 . . . . . . . . . . . 5212 1 771 . 1 1 64 64 TRP HA H 1 5.421 . . . . . . . . . . . 5212 1 772 . 1 1 64 64 TRP CB C 13 32.466 . . . . . . . . . . . 5212 1 773 . 1 1 64 64 TRP HB3 H 1 2.905 . . . . . . . . . . . 5212 1 774 . 1 1 64 64 TRP HB2 H 1 3.028 . . . . . . . . . . . 5212 1 775 . 1 1 64 64 TRP CD1 C 13 126.487 . . . . . . . . . . . 5212 1 776 . 1 1 64 64 TRP HD1 H 1 7.027 . . . . . . . . . . . 5212 1 777 . 1 1 64 64 TRP NE1 N 15 129.233 . . . . . . . . . . . 5212 1 778 . 1 1 64 64 TRP HE1 H 1 10.097 . . . . . . . . . . . 5212 1 779 . 1 1 64 64 TRP CZ2 C 13 114.471 . . . . . . . . . . . 5212 1 780 . 1 1 64 64 TRP HZ2 H 1 7.407 . . . . . . . . . . . 5212 1 781 . 1 1 64 64 TRP CH2 C 13 124.396 . . . . . . . . . . . 5212 1 782 . 1 1 64 64 TRP HH2 H 1 7.125 . . . . . . . . . . . 5212 1 783 . 1 1 64 64 TRP CZ3 C 13 121.335 . . . . . . . . . . . 5212 1 784 . 1 1 64 64 TRP HZ3 H 1 7.077 . . . . . . . . . . . 5212 1 785 . 1 1 64 64 TRP CE3 C 13 119.553 . . . . . . . . . . . 5212 1 786 . 1 1 64 64 TRP HE3 H 1 7.308 . . . . . . . . . . . 5212 1 787 . 1 1 64 64 TRP C C 13 176.339 . . . . . . . . . . . 5212 1 788 . 1 1 65 65 SER N N 15 113.608 . . . . . . . . . . . 5212 1 789 . 1 1 65 65 SER H H 1 9.069 . . . . . . . . . . . 5212 1 790 . 1 1 65 65 SER CA C 13 57.516 . . . . . . . . . . . 5212 1 791 . 1 1 65 65 SER HA H 1 4.971 . . . . . . . . . . . 5212 1 792 . 1 1 65 65 SER CB C 13 66.440 . . . . . . . . . . . 5212 1 793 . 1 1 65 65 SER HB3 H 1 3.580 . . . . . . . . . . . 5212 1 794 . 1 1 65 65 SER HB2 H 1 3.625 . . . . . . . . . . . 5212 1 795 . 1 1 65 65 SER C C 13 172.358 . . . . . . . . . . . 5212 1 796 . 1 1 66 66 ALA N N 15 125.772 . . . . . . . . . . . 5212 1 797 . 1 1 66 66 ALA H H 1 9.629 . . . . . . . . . . . 5212 1 798 . 1 1 66 66 ALA CA C 13 49.781 . . . . . . . . . . . 5212 1 799 . 1 1 66 66 ALA HA H 1 5.479 . . . . . . . . . . . 5212 1 800 . 1 1 66 66 ALA CB C 13 21.111 . . . . . . . . . . . 5212 1 801 . 1 1 66 66 ALA HB1 H 1 1.277 . . . . . . . . . . . 5212 1 802 . 1 1 66 66 ALA HB2 H 1 1.277 . . . . . . . . . . . 5212 1 803 . 1 1 66 66 ALA HB3 H 1 1.277 . . . . . . . . . . . 5212 1 804 . 1 1 66 66 ALA C C 13 176.396 . . . . . . . . . . . 5212 1 805 . 1 1 67 67 GLU N N 15 123.772 . . . . . . . . . . . 5212 1 806 . 1 1 67 67 GLU H H 1 8.737 . . . . . . . . . . . 5212 1 807 . 1 1 67 67 GLU CA C 13 55.664 . . . . . . . . . . . 5212 1 808 . 1 1 67 67 GLU HA H 1 4.618 . . . . . . . . . . . 5212 1 809 . 1 1 67 67 GLU CB C 13 29.362 . . . . . . . . . . . 5212 1 810 . 1 1 67 67 GLU HB3 H 1 2.083 . . . . . . . . . . . 5212 1 811 . 1 1 67 67 GLU HB2 H 1 2.421 . . . . . . . . . . . 5212 1 812 . 1 1 67 67 GLU CG C 13 36.437 . . . . . . . . . . . 5212 1 813 . 1 1 67 67 GLU HG3 H 1 2.334 . . . . . . . . . . . 5212 1 814 . 1 1 67 67 GLU HG2 H 1 2.334 . . . . . . . . . . . 5212 1 815 . 1 1 67 67 GLU C C 13 175.698 . . . . . . . . . . . 5212 1 816 . 1 1 68 68 THR N N 15 115.154 . . . . . . . . . . . 5212 1 817 . 1 1 68 68 THR H H 1 7.990 . . . . . . . . . . . 5212 1 818 . 1 1 68 68 THR CA C 13 61.197 . . . . . . . . . . . 5212 1 819 . 1 1 68 68 THR HA H 1 4.508 . . . . . . . . . . . 5212 1 820 . 1 1 68 68 THR CB C 13 69.807 . . . . . . . . . . . 5212 1 821 . 1 1 68 68 THR HB H 1 4.447 . . . . . . . . . . . 5212 1 822 . 1 1 68 68 THR CG2 C 13 22.143 . . . . . . . . . . . 5212 1 823 . 1 1 68 68 THR HG21 H 1 1.037 . . . . . . . . . . . 5212 1 824 . 1 1 68 68 THR HG22 H 1 1.037 . . . . . . . . . . . 5212 1 825 . 1 1 68 68 THR HG23 H 1 1.037 . . . . . . . . . . . 5212 1 826 . 1 1 68 68 THR C C 13 173.742 . . . . . . . . . . . 5212 1 827 . 1 1 69 69 ALA N N 15 123.643 . . . . . . . . . . . 5212 1 828 . 1 1 69 69 ALA H H 1 8.466 . . . . . . . . . . . 5212 1 829 . 1 1 69 69 ALA CA C 13 50.999 . . . . . . . . . . . 5212 1 830 . 1 1 69 69 ALA HA H 1 4.658 . . . . . . . . . . . 5212 1 831 . 1 1 69 69 ALA CB C 13 18.259 . . . . . . . . . . . 5212 1 832 . 1 1 69 69 ALA HB1 H 1 1.451 . . . . . . . . . . . 5212 1 833 . 1 1 69 69 ALA HB2 H 1 1.451 . . . . . . . . . . . 5212 1 834 . 1 1 69 69 ALA HB3 H 1 1.451 . . . . . . . . . . . 5212 1 835 . 1 1 69 69 ALA C C 13 175.170 . . . . . . . . . . . 5212 1 836 . 1 1 70 70 PRO N N 15 109.356 . . . . . . . . . . . 5212 1 837 . 1 1 70 70 PRO CA C 13 63.985 . . . . . . . . . . . 5212 1 838 . 1 1 70 70 PRO HA H 1 4.426 . . . . . . . . . . . 5212 1 839 . 1 1 70 70 PRO CB C 13 31.688 . . . . . . . . . . . 5212 1 840 . 1 1 70 70 PRO HB3 H 1 1.925 . . . . . . . . . . . 5212 1 841 . 1 1 70 70 PRO HB2 H 1 2.347 . . . . . . . . . . . 5212 1 842 . 1 1 70 70 PRO CG C 13 27.783 . . . . . . . . . . . 5212 1 843 . 1 1 70 70 PRO HG3 H 1 2.138 . . . . . . . . . . . 5212 1 844 . 1 1 70 70 PRO HG2 H 1 2.064 . . . . . . . . . . . 5212 1 845 . 1 1 70 70 PRO CD C 13 50.357 . . . . . . . . . . . 5212 1 846 . 1 1 70 70 PRO HD3 H 1 3.676 . . . . . . . . . . . 5212 1 847 . 1 1 70 70 PRO HD2 H 1 3.902 . . . . . . . . . . . 5212 1 848 . 1 1 70 70 PRO C C 13 177.540 . . . . . . . . . . . 5212 1 849 . 1 1 71 71 GLY N N 15 110.988 . . . . . . . . . . . 5212 1 850 . 1 1 71 71 GLY H H 1 8.816 . . . . . . . . . . . 5212 1 851 . 1 1 71 71 GLY CA C 13 45.384 . . . . . . . . . . . 5212 1 852 . 1 1 71 71 GLY HA3 H 1 4.139 . . . . . . . . . . . 5212 1 853 . 1 1 71 71 GLY HA2 H 1 3.744 . . . . . . . . . . . 5212 1 854 . 1 1 71 71 GLY C C 13 173.978 . . . . . . . . . . . 5212 1 855 . 1 1 72 72 VAL N N 15 120.213 . . . . . . . . . . . 5212 1 856 . 1 1 72 72 VAL H H 1 7.554 . . . . . . . . . . . 5212 1 857 . 1 1 72 72 VAL CA C 13 61.597 . . . . . . . . . . . 5212 1 858 . 1 1 72 72 VAL HA H 1 4.098 . . . . . . . . . . . 5212 1 859 . 1 1 72 72 VAL CB C 13 32.792 . . . . . . . . . . . 5212 1 860 . 1 1 72 72 VAL HB H 1 2.053 . . . . . . . . . . . 5212 1 861 . 1 1 72 72 VAL CG2 C 13 21.211 . . . . . . . . . . . 5212 1 862 . 1 1 72 72 VAL HG21 H 1 0.837 . . . . . . . . . . . 5212 1 863 . 1 1 72 72 VAL HG22 H 1 0.837 . . . . . . . . . . . 5212 1 864 . 1 1 72 72 VAL HG23 H 1 0.837 . . . . . . . . . . . 5212 1 865 . 1 1 72 72 VAL CG1 C 13 21.066 . . . . . . . . . . . 5212 1 866 . 1 1 72 72 VAL HG11 H 1 0.871 . . . . . . . . . . . 5212 1 867 . 1 1 72 72 VAL HG12 H 1 0.871 . . . . . . . . . . . 5212 1 868 . 1 1 72 72 VAL HG13 H 1 0.871 . . . . . . . . . . . 5212 1 869 . 1 1 72 72 VAL C C 13 175.632 . . . . . . . . . . . 5212 1 870 . 1 1 73 73 HIS N N 15 126.238 . . . . . . . . . . . 5212 1 871 . 1 1 73 73 HIS H H 1 8.629 . . . . . . . . . . . 5212 1 872 . 1 1 73 73 HIS CA C 13 55.900 . . . . . . . . . . . 5212 1 873 . 1 1 73 73 HIS HA H 1 4.534 . . . . . . . . . . . 5212 1 874 . 1 1 73 73 HIS CB C 13 29.496 . . . . . . . . . . . 5212 1 875 . 1 1 73 73 HIS HB3 H 1 3.074 . . . . . . . . . . . 5212 1 876 . 1 1 73 73 HIS HB2 H 1 3.074 . . . . . . . . . . . 5212 1 877 . 1 1 73 73 HIS CD2 C 13 119.369 . . . . . . . . . . . 5212 1 878 . 1 1 73 73 HIS HD2 H 1 7.055 . . . . . . . . . . . 5212 1 879 . 1 1 73 73 HIS C C 13 174.290 . . . . . . . . . . . 5212 1 880 . 1 1 74 74 LYS N N 15 126.340 . . . . . . . . . . . 5212 1 881 . 1 1 74 74 LYS H H 1 8.487 . . . . . . . . . . . 5212 1 882 . 1 1 74 74 LYS CA C 13 56.936 . . . . . . . . . . . 5212 1 883 . 1 1 74 74 LYS HA H 1 4.231 . . . . . . . . . . . 5212 1 884 . 1 1 74 74 LYS CB C 13 33.251 . . . . . . . . . . . 5212 1 885 . 1 1 74 74 LYS HB3 H 1 1.592 . . . . . . . . . . . 5212 1 886 . 1 1 74 74 LYS HB2 H 1 1.675 . . . . . . . . . . . 5212 1 887 . 1 1 74 74 LYS CG C 13 24.790 . . . . . . . . . . . 5212 1 888 . 1 1 74 74 LYS HG3 H 1 1.221 . . . . . . . . . . . 5212 1 889 . 1 1 74 74 LYS HG2 H 1 1.408 . . . . . . . . . . . 5212 1 890 . 1 1 74 74 LYS CD C 13 29.034 . . . . . . . . . . . 5212 1 891 . 1 1 74 74 LYS HD3 H 1 1.679 . . . . . . . . . . . 5212 1 892 . 1 1 74 74 LYS HD2 H 1 1.679 . . . . . . . . . . . 5212 1 893 . 1 1 74 74 LYS CE C 13 41.913 . . . . . . . . . . . 5212 1 894 . 1 1 74 74 LYS HE3 H 1 2.955 . . . . . . . . . . . 5212 1 895 . 1 1 74 74 LYS HE2 H 1 3.002 . . . . . . . . . . . 5212 1 896 . 1 1 74 74 LYS C C 13 175.427 . . . . . . . . . . . 5212 1 897 . 1 1 75 75 ARG N N 15 122.201 . . . . . . . . . . . 5212 1 898 . 1 1 75 75 ARG H H 1 7.925 . . . . . . . . . . . 5212 1 899 . 1 1 75 75 ARG CA C 13 54.571 . . . . . . . . . . . 5212 1 900 . 1 1 75 75 ARG HA H 1 4.378 . . . . . . . . . . . 5212 1 901 . 1 1 75 75 ARG CB C 13 33.451 . . . . . . . . . . . 5212 1 902 . 1 1 75 75 ARG HB3 H 1 1.576 . . . . . . . . . . . 5212 1 903 . 1 1 75 75 ARG HB2 H 1 1.509 . . . . . . . . . . . 5212 1 904 . 1 1 75 75 ARG CG C 13 26.976 . . . . . . . . . . . 5212 1 905 . 1 1 75 75 ARG HG3 H 1 1.670 . . . . . . . . . . . 5212 1 906 . 1 1 75 75 ARG HG2 H 1 1.416 . . . . . . . . . . . 5212 1 907 . 1 1 75 75 ARG CD C 13 43.618 . . . . . . . . . . . 5212 1 908 . 1 1 75 75 ARG HD3 H 1 3.248 . . . . . . . . . . . 5212 1 909 . 1 1 75 75 ARG HD2 H 1 3.142 . . . . . . . . . . . 5212 1 910 . 1 1 75 75 ARG C C 13 173.841 . . . . . . . . . . . 5212 1 911 . 1 1 76 76 TYR N N 15 120.124 . . . . . . . . . . . 5212 1 912 . 1 1 76 76 TYR H H 1 8.158 . . . . . . . . . . . 5212 1 913 . 1 1 76 76 TYR CA C 13 56.534 . . . . . . . . . . . 5212 1 914 . 1 1 76 76 TYR HA H 1 5.138 . . . . . . . . . . . 5212 1 915 . 1 1 76 76 TYR CB C 13 40.986 . . . . . . . . . . . 5212 1 916 . 1 1 76 76 TYR HB3 H 1 2.614 . . . . . . . . . . . 5212 1 917 . 1 1 76 76 TYR HB2 H 1 2.746 . . . . . . . . . . . 5212 1 918 . 1 1 76 76 TYR CD1 C 13 132.641 . . . . . . . . . . . 5212 1 919 . 1 1 76 76 TYR HD1 H 1 6.886 . . . . . . . . . . . 5212 1 920 . 1 1 76 76 TYR CE1 C 13 117.577 . . . . . . . . . . . 5212 1 921 . 1 1 76 76 TYR HE1 H 1 6.679 . . . . . . . . . . . 5212 1 922 . 1 1 76 76 TYR CE2 C 13 117.577 . . . . . . . . . . . 5212 1 923 . 1 1 76 76 TYR HE2 H 1 6.679 . . . . . . . . . . . 5212 1 924 . 1 1 76 76 TYR CD2 C 13 132.641 . . . . . . . . . . . 5212 1 925 . 1 1 76 76 TYR HD2 H 1 6.886 . . . . . . . . . . . 5212 1 926 . 1 1 76 76 TYR C C 13 175.373 . . . . . . . . . . . 5212 1 927 . 1 1 77 77 PHE N N 15 119.094 . . . . . . . . . . . 5212 1 928 . 1 1 77 77 PHE H H 1 9.463 . . . . . . . . . . . 5212 1 929 . 1 1 77 77 PHE CA C 13 56.777 . . . . . . . . . . . 5212 1 930 . 1 1 77 77 PHE HA H 1 5.014 . . . . . . . . . . . 5212 1 931 . 1 1 77 77 PHE CB C 13 43.643 . . . . . . . . . . . 5212 1 932 . 1 1 77 77 PHE HB3 H 1 2.583 . . . . . . . . . . . 5212 1 933 . 1 1 77 77 PHE HB2 H 1 3.259 . . . . . . . . . . . 5212 1 934 . 1 1 77 77 PHE CD1 C 13 131.371 . . . . . . . . . . . 5212 1 935 . 1 1 77 77 PHE HD1 H 1 7.214 . . . . . . . . . . . 5212 1 936 . 1 1 77 77 PHE CE1 C 13 129.059 . . . . . . . . . . . 5212 1 937 . 1 1 77 77 PHE HE1 H 1 6.842 . . . . . . . . . . . 5212 1 938 . 1 1 77 77 PHE CE2 C 13 129.059 . . . . . . . . . . . 5212 1 939 . 1 1 77 77 PHE HE2 H 1 6.842 . . . . . . . . . . . 5212 1 940 . 1 1 77 77 PHE CD2 C 13 131.371 . . . . . . . . . . . 5212 1 941 . 1 1 77 77 PHE HD2 H 1 7.214 . . . . . . . . . . . 5212 1 942 . 1 1 77 77 PHE C C 13 175.911 . . . . . . . . . . . 5212 1 943 . 1 1 78 78 ARG N N 15 123.466 . . . . . . . . . . . 5212 1 944 . 1 1 78 78 ARG H H 1 9.582 . . . . . . . . . . . 5212 1 945 . 1 1 78 78 ARG CA C 13 58.412 . . . . . . . . . . . 5212 1 946 . 1 1 78 78 ARG HA H 1 4.424 . . . . . . . . . . . 5212 1 947 . 1 1 78 78 ARG CB C 13 30.549 . . . . . . . . . . . 5212 1 948 . 1 1 78 78 ARG HB3 H 1 2.050 . . . . . . . . . . . 5212 1 949 . 1 1 78 78 ARG HB2 H 1 2.050 . . . . . . . . . . . 5212 1 950 . 1 1 78 78 ARG CG C 13 27.567 . . . . . . . . . . . 5212 1 951 . 1 1 78 78 ARG HG3 H 1 1.794 . . . . . . . . . . . 5212 1 952 . 1 1 78 78 ARG HG2 H 1 1.897 . . . . . . . . . . . 5212 1 953 . 1 1 78 78 ARG CD C 13 42.708 . . . . . . . . . . . 5212 1 954 . 1 1 78 78 ARG HD3 H 1 3.286 . . . . . . . . . . . 5212 1 955 . 1 1 78 78 ARG HD2 H 1 3.286 . . . . . . . . . . . 5212 1 956 . 1 1 78 78 ARG C C 13 176.124 . . . . . . . . . . . 5212 1 957 . 1 1 79 79 LYS N N 15 112.774 . . . . . . . . . . . 5212 1 958 . 1 1 79 79 LYS H H 1 7.497 . . . . . . . . . . . 5212 1 959 . 1 1 79 79 LYS CA C 13 53.532 . . . . . . . . . . . 5212 1 960 . 1 1 79 79 LYS HA H 1 4.940 . . . . . . . . . . . 5212 1 961 . 1 1 79 79 LYS CB C 13 36.010 . . . . . . . . . . . 5212 1 962 . 1 1 79 79 LYS HB3 H 1 1.640 . . . . . . . . . . . 5212 1 963 . 1 1 79 79 LYS HB2 H 1 2.163 . . . . . . . . . . . 5212 1 964 . 1 1 79 79 LYS CG C 13 25.133 . . . . . . . . . . . 5212 1 965 . 1 1 79 79 LYS HG3 H 1 1.483 . . . . . . . . . . . 5212 1 966 . 1 1 79 79 LYS HG2 H 1 1.483 . . . . . . . . . . . 5212 1 967 . 1 1 79 79 LYS CD C 13 29.226 . . . . . . . . . . . 5212 1 968 . 1 1 79 79 LYS HD3 H 1 1.814 . . . . . . . . . . . 5212 1 969 . 1 1 79 79 LYS HD2 H 1 1.717 . . . . . . . . . . . 5212 1 970 . 1 1 79 79 LYS CE C 13 42.132 . . . . . . . . . . . 5212 1 971 . 1 1 79 79 LYS HE3 H 1 3.037 . . . . . . . . . . . 5212 1 972 . 1 1 79 79 LYS HE2 H 1 3.037 . . . . . . . . . . . 5212 1 973 . 1 1 79 79 LYS C C 13 177.058 . . . . . . . . . . . 5212 1 974 . 1 1 80 80 ILE N N 15 127.082 . . . . . . . . . . . 5212 1 975 . 1 1 80 80 ILE H H 1 8.993 . . . . . . . . . . . 5212 1 976 . 1 1 80 80 ILE CA C 13 63.137 . . . . . . . . . . . 5212 1 977 . 1 1 80 80 ILE HA H 1 3.211 . . . . . . . . . . . 5212 1 978 . 1 1 80 80 ILE CB C 13 35.697 . . . . . . . . . . . 5212 1 979 . 1 1 80 80 ILE HB H 1 0.859 . . . . . . . . . . . 5212 1 980 . 1 1 80 80 ILE CG1 C 13 28.514 . . . . . . . . . . . 5212 1 981 . 1 1 80 80 ILE HG13 H 1 0.179 . . . . . . . . . . . 5212 1 982 . 1 1 80 80 ILE HG12 H 1 0.425 . . . . . . . . . . . 5212 1 983 . 1 1 80 80 ILE CD1 C 13 11.660 . . . . . . . . . . . 5212 1 984 . 1 1 80 80 ILE HD11 H 1 -0.297 . . . . . . . . . . . 5212 1 985 . 1 1 80 80 ILE HD12 H 1 -0.297 . . . . . . . . . . . 5212 1 986 . 1 1 80 80 ILE HD13 H 1 -0.297 . . . . . . . . . . . 5212 1 987 . 1 1 80 80 ILE CG2 C 13 17.663 . . . . . . . . . . . 5212 1 988 . 1 1 80 80 ILE HG21 H 1 0.413 . . . . . . . . . . . 5212 1 989 . 1 1 80 80 ILE HG22 H 1 0.413 . . . . . . . . . . . 5212 1 990 . 1 1 80 80 ILE HG23 H 1 0.413 . . . . . . . . . . . 5212 1 991 . 1 1 80 80 ILE C C 13 177.580 . . . . . . . . . . . 5212 1 992 . 1 1 81 81 LYS N N 15 119.638 . . . . . . . . . . . 5212 1 993 . 1 1 81 81 LYS H H 1 8.748 . . . . . . . . . . . 5212 1 994 . 1 1 81 81 LYS CA C 13 59.546 . . . . . . . . . . . 5212 1 995 . 1 1 81 81 LYS HA H 1 3.763 . . . . . . . . . . . 5212 1 996 . 1 1 81 81 LYS CB C 13 31.737 . . . . . . . . . . . 5212 1 997 . 1 1 81 81 LYS HB3 H 1 1.780 . . . . . . . . . . . 5212 1 998 . 1 1 81 81 LYS HB2 H 1 1.583 . . . . . . . . . . . 5212 1 999 . 1 1 81 81 LYS CG C 13 24.733 . . . . . . . . . . . 5212 1 1000 . 1 1 81 81 LYS HG3 H 1 1.319 . . . . . . . . . . . 5212 1 1001 . 1 1 81 81 LYS HG2 H 1 1.319 . . . . . . . . . . . 5212 1 1002 . 1 1 81 81 LYS CD C 13 29.334 . . . . . . . . . . . 5212 1 1003 . 1 1 81 81 LYS HD3 H 1 1.638 . . . . . . . . . . . 5212 1 1004 . 1 1 81 81 LYS HD2 H 1 1.638 . . . . . . . . . . . 5212 1 1005 . 1 1 81 81 LYS CE C 13 41.985 . . . . . . . . . . . 5212 1 1006 . 1 1 81 81 LYS HE3 H 1 2.936 . . . . . . . . . . . 5212 1 1007 . 1 1 81 81 LYS HE2 H 1 2.936 . . . . . . . . . . . 5212 1 1008 . 1 1 81 81 LYS C C 13 177.658 . . . . . . . . . . . 5212 1 1009 . 1 1 82 82 ASN N N 15 116.280 . . . . . . . . . . . 5212 1 1010 . 1 1 82 82 ASN H H 1 6.902 . . . . . . . . . . . 5212 1 1011 . 1 1 82 82 ASN CA C 13 55.235 . . . . . . . . . . . 5212 1 1012 . 1 1 82 82 ASN HA H 1 4.461 . . . . . . . . . . . 5212 1 1013 . 1 1 82 82 ASN CB C 13 38.926 . . . . . . . . . . . 5212 1 1014 . 1 1 82 82 ASN HB3 H 1 3.046 . . . . . . . . . . . 5212 1 1015 . 1 1 82 82 ASN HB2 H 1 3.194 . . . . . . . . . . . 5212 1 1016 . 1 1 82 82 ASN ND2 N 15 111.588 . . . . . . . . . . . 5212 1 1017 . 1 1 82 82 ASN HD21 H 1 7.231 . . . . . . . . . . . 5212 1 1018 . 1 1 82 82 ASN HD22 H 1 8.023 . . . . . . . . . . . 5212 1 1019 . 1 1 82 82 ASN C C 13 175.829 . . . . . . . . . . . 5212 1 1020 . 1 1 83 83 LEU N N 15 125.417 . . . . . . . . . . . 5212 1 1021 . 1 1 83 83 LEU H H 1 6.780 . . . . . . . . . . . 5212 1 1022 . 1 1 83 83 LEU CA C 13 58.103 . . . . . . . . . . . 5212 1 1023 . 1 1 83 83 LEU HA H 1 1.877 . . . . . . . . . . . 5212 1 1024 . 1 1 83 83 LEU CB C 13 41.658 . . . . . . . . . . . 5212 1 1025 . 1 1 83 83 LEU HB3 H 1 0.893 . . . . . . . . . . . 5212 1 1026 . 1 1 83 83 LEU HB2 H 1 1.615 . . . . . . . . . . . 5212 1 1027 . 1 1 83 83 LEU CG C 13 26.703 . . . . . . . . . . . 5212 1 1028 . 1 1 83 83 LEU HG H 1 1.042 . . . . . . . . . . . 5212 1 1029 . 1 1 83 83 LEU CD1 C 13 28.142 . . . . . . . . . . . 5212 1 1030 . 1 1 83 83 LEU HD11 H 1 0.805 . . . . . . . . . . . 5212 1 1031 . 1 1 83 83 LEU HD12 H 1 0.805 . . . . . . . . . . . 5212 1 1032 . 1 1 83 83 LEU HD13 H 1 0.805 . . . . . . . . . . . 5212 1 1033 . 1 1 83 83 LEU CD2 C 13 24.469 . . . . . . . . . . . 5212 1 1034 . 1 1 83 83 LEU HD21 H 1 0.347 . . . . . . . . . . . 5212 1 1035 . 1 1 83 83 LEU HD22 H 1 0.347 . . . . . . . . . . . 5212 1 1036 . 1 1 83 83 LEU HD23 H 1 0.347 . . . . . . . . . . . 5212 1 1037 . 1 1 83 83 LEU C C 13 176.369 . . . . . . . . . . . 5212 1 1038 . 1 1 84 84 ILE N N 15 117.739 . . . . . . . . . . . 5212 1 1039 . 1 1 84 84 ILE H H 1 7.627 . . . . . . . . . . . 5212 1 1040 . 1 1 84 84 ILE CA C 13 64.169 . . . . . . . . . . . 5212 1 1041 . 1 1 84 84 ILE HA H 1 3.079 . . . . . . . . . . . 5212 1 1042 . 1 1 84 84 ILE CB C 13 36.761 . . . . . . . . . . . 5212 1 1043 . 1 1 84 84 ILE HB H 1 1.723 . . . . . . . . . . . 5212 1 1044 . 1 1 84 84 ILE CG1 C 13 28.539 . . . . . . . . . . . 5212 1 1045 . 1 1 84 84 ILE HG13 H 1 1.396 . . . . . . . . . . . 5212 1 1046 . 1 1 84 84 ILE HG12 H 1 0.881 . . . . . . . . . . . 5212 1 1047 . 1 1 84 84 ILE CD1 C 13 12.379 . . . . . . . . . . . 5212 1 1048 . 1 1 84 84 ILE HD11 H 1 0.610 . . . . . . . . . . . 5212 1 1049 . 1 1 84 84 ILE HD12 H 1 0.610 . . . . . . . . . . . 5212 1 1050 . 1 1 84 84 ILE HD13 H 1 0.610 . . . . . . . . . . . 5212 1 1051 . 1 1 84 84 ILE CG2 C 13 17.255 . . . . . . . . . . . 5212 1 1052 . 1 1 84 84 ILE HG21 H 1 0.754 . . . . . . . . . . . 5212 1 1053 . 1 1 84 84 ILE HG22 H 1 0.754 . . . . . . . . . . . 5212 1 1054 . 1 1 84 84 ILE HG23 H 1 0.754 . . . . . . . . . . . 5212 1 1055 . 1 1 84 84 ILE C C 13 177.043 . . . . . . . . . . . 5212 1 1056 . 1 1 85 85 SER N N 15 111.494 . . . . . . . . . . . 5212 1 1057 . 1 1 85 85 SER H H 1 7.506 . . . . . . . . . . . 5212 1 1058 . 1 1 85 85 SER CA C 13 61.514 . . . . . . . . . . . 5212 1 1059 . 1 1 85 85 SER HA H 1 4.014 . . . . . . . . . . . 5212 1 1060 . 1 1 85 85 SER CB C 13 62.710 . . . . . . . . . . . 5212 1 1061 . 1 1 85 85 SER HB3 H 1 3.807 . . . . . . . . . . . 5212 1 1062 . 1 1 85 85 SER HB2 H 1 3.807 . . . . . . . . . . . 5212 1 1063 . 1 1 85 85 SER C C 13 177.646 . . . . . . . . . . . 5212 1 1064 . 1 1 86 86 ALA N N 15 124.228 . . . . . . . . . . . 5212 1 1065 . 1 1 86 86 ALA H H 1 7.602 . . . . . . . . . . . 5212 1 1066 . 1 1 86 86 ALA CA C 13 54.932 . . . . . . . . . . . 5212 1 1067 . 1 1 86 86 ALA HA H 1 3.985 . . . . . . . . . . . 5212 1 1068 . 1 1 86 86 ALA CB C 13 19.197 . . . . . . . . . . . 5212 1 1069 . 1 1 86 86 ALA HB1 H 1 1.310 . . . . . . . . . . . 5212 1 1070 . 1 1 86 86 ALA HB2 H 1 1.310 . . . . . . . . . . . 5212 1 1071 . 1 1 86 86 ALA HB3 H 1 1.310 . . . . . . . . . . . 5212 1 1072 . 1 1 86 86 ALA C C 13 179.605 . . . . . . . . . . . 5212 1 1073 . 1 1 87 87 PHE N N 15 113.762 . . . . . . . . . . . 5212 1 1074 . 1 1 87 87 PHE H H 1 7.490 . . . . . . . . . . . 5212 1 1075 . 1 1 87 87 PHE CA C 13 57.750 . . . . . . . . . . . 5212 1 1076 . 1 1 87 87 PHE HA H 1 4.530 . . . . . . . . . . . 5212 1 1077 . 1 1 87 87 PHE CB C 13 36.496 . . . . . . . . . . . 5212 1 1078 . 1 1 87 87 PHE HB3 H 1 2.704 . . . . . . . . . . . 5212 1 1079 . 1 1 87 87 PHE HB2 H 1 3.206 . . . . . . . . . . . 5212 1 1080 . 1 1 87 87 PHE CD1 C 13 129.735 . . . . . . . . . . . 5212 1 1081 . 1 1 87 87 PHE HD1 H 1 6.895 . . . . . . . . . . . 5212 1 1082 . 1 1 87 87 PHE CE1 C 13 129.862 . . . . . . . . . . . 5212 1 1083 . 1 1 87 87 PHE HE1 H 1 7.028 . . . . . . . . . . . 5212 1 1084 . 1 1 87 87 PHE CE2 C 13 129.862 . . . . . . . . . . . 5212 1 1085 . 1 1 87 87 PHE HE2 H 1 7.028 . . . . . . . . . . . 5212 1 1086 . 1 1 87 87 PHE CD2 C 13 129.735 . . . . . . . . . . . 5212 1 1087 . 1 1 87 87 PHE HD2 H 1 6.895 . . . . . . . . . . . 5212 1 1088 . 1 1 87 87 PHE C C 13 176.314 . . . . . . . . . . . 5212 1 1089 . 1 1 88 88 GLN N N 15 119.499 . . . . . . . . . . . 5212 1 1090 . 1 1 88 88 GLN H H 1 7.465 . . . . . . . . . . . 5212 1 1091 . 1 1 88 88 GLN CA C 13 57.022 . . . . . . . . . . . 5212 1 1092 . 1 1 88 88 GLN HA H 1 4.479 . . . . . . . . . . . 5212 1 1093 . 1 1 88 88 GLN CB C 13 28.894 . . . . . . . . . . . 5212 1 1094 . 1 1 88 88 GLN HB3 H 1 2.229 . . . . . . . . . . . 5212 1 1095 . 1 1 88 88 GLN HB2 H 1 2.237 . . . . . . . . . . . 5212 1 1096 . 1 1 88 88 GLN CG C 13 33.967 . . . . . . . . . . . 5212 1 1097 . 1 1 88 88 GLN HG3 H 1 2.437 . . . . . . . . . . . 5212 1 1098 . 1 1 88 88 GLN HG2 H 1 2.753 . . . . . . . . . . . 5212 1 1099 . 1 1 88 88 GLN NE2 N 15 109.754 . . . . . . . . . . . 5212 1 1100 . 1 1 88 88 GLN HE21 H 1 6.450 . . . . . . . . . . . 5212 1 1101 . 1 1 88 88 GLN HE22 H 1 6.836 . . . . . . . . . . . 5212 1 1102 . 1 1 88 88 GLN C C 13 175.507 . . . . . . . . . . . 5212 1 1103 . 1 1 89 89 LYS N N 15 119.426 . . . . . . . . . . . 5212 1 1104 . 1 1 89 89 LYS H H 1 7.308 . . . . . . . . . . . 5212 1 1105 . 1 1 89 89 LYS CA C 13 53.678 . . . . . . . . . . . 5212 1 1106 . 1 1 89 89 LYS HA H 1 4.640 . . . . . . . . . . . 5212 1 1107 . 1 1 89 89 LYS CB C 13 32.067 . . . . . . . . . . . 5212 1 1108 . 1 1 89 89 LYS HB3 H 1 1.862 . . . . . . . . . . . 5212 1 1109 . 1 1 89 89 LYS HB2 H 1 1.932 . . . . . . . . . . . 5212 1 1110 . 1 1 89 89 LYS CG C 13 25.131 . . . . . . . . . . . 5212 1 1111 . 1 1 89 89 LYS HG3 H 1 1.490 . . . . . . . . . . . 5212 1 1112 . 1 1 89 89 LYS HG2 H 1 1.583 . . . . . . . . . . . 5212 1 1113 . 1 1 89 89 LYS CD C 13 28.788 . . . . . . . . . . . 5212 1 1114 . 1 1 89 89 LYS HD3 H 1 1.704 . . . . . . . . . . . 5212 1 1115 . 1 1 89 89 LYS HD2 H 1 1.704 . . . . . . . . . . . 5212 1 1116 . 1 1 89 89 LYS CE C 13 42.185 . . . . . . . . . . . 5212 1 1117 . 1 1 89 89 LYS HE3 H 1 3.019 . . . . . . . . . . . 5212 1 1118 . 1 1 89 89 LYS HE2 H 1 3.019 . . . . . . . . . . . 5212 1 1119 . 1 1 89 89 LYS C C 13 172.919 . . . . . . . . . . . 5212 1 1120 . 1 1 90 90 PRO N N 15 131.434 . . . . . . . . . . . 5212 1 1121 . 1 1 90 90 PRO CA C 13 62.829 . . . . . . . . . . . 5212 1 1122 . 1 1 90 90 PRO HA H 1 4.266 . . . . . . . . . . . 5212 1 1123 . 1 1 90 90 PRO CB C 13 32.497 . . . . . . . . . . . 5212 1 1124 . 1 1 90 90 PRO HB3 H 1 1.841 . . . . . . . . . . . 5212 1 1125 . 1 1 90 90 PRO HB2 H 1 2.244 . . . . . . . . . . . 5212 1 1126 . 1 1 90 90 PRO CG C 13 27.393 . . . . . . . . . . . 5212 1 1127 . 1 1 90 90 PRO HG3 H 1 2.011 . . . . . . . . . . . 5212 1 1128 . 1 1 90 90 PRO HG2 H 1 2.011 . . . . . . . . . . . 5212 1 1129 . 1 1 90 90 PRO CD C 13 50.060 . . . . . . . . . . . 5212 1 1130 . 1 1 90 90 PRO HD3 H 1 3.790 . . . . . . . . . . . 5212 1 1131 . 1 1 90 90 PRO HD2 H 1 3.584 . . . . . . . . . . . 5212 1 1132 . 1 1 90 90 PRO C C 13 176.703 . . . . . . . . . . . 5212 1 1133 . 1 1 91 91 ASP N N 15 117.893 . . . . . . . . . . . 5212 1 1134 . 1 1 91 91 ASP H H 1 8.777 . . . . . . . . . . . 5212 1 1135 . 1 1 91 91 ASP CA C 13 55.235 . . . . . . . . . . . 5212 1 1136 . 1 1 91 91 ASP HA H 1 4.381 . . . . . . . . . . . 5212 1 1137 . 1 1 91 91 ASP CB C 13 39.427 . . . . . . . . . . . 5212 1 1138 . 1 1 91 91 ASP HB3 H 1 2.823 . . . . . . . . . . . 5212 1 1139 . 1 1 91 91 ASP HB2 H 1 2.642 . . . . . . . . . . . 5212 1 1140 . 1 1 91 91 ASP C C 13 175.261 . . . . . . . . . . . 5212 1 1141 . 1 1 92 92 GLN N N 15 115.841 . . . . . . . . . . . 5212 1 1142 . 1 1 92 92 GLN H H 1 8.609 . . . . . . . . . . . 5212 1 1143 . 1 1 92 92 GLN CA C 13 54.245 . . . . . . . . . . . 5212 1 1144 . 1 1 92 92 GLN HA H 1 4.294 . . . . . . . . . . . 5212 1 1145 . 1 1 92 92 GLN CB C 13 29.852 . . . . . . . . . . . 5212 1 1146 . 1 1 92 92 GLN HB3 H 1 1.721 . . . . . . . . . . . 5212 1 1147 . 1 1 92 92 GLN HB2 H 1 2.096 . . . . . . . . . . . 5212 1 1148 . 1 1 92 92 GLN CG C 13 33.385 . . . . . . . . . . . 5212 1 1149 . 1 1 92 92 GLN HG3 H 1 2.091 . . . . . . . . . . . 5212 1 1150 . 1 1 92 92 GLN HG2 H 1 2.311 . . . . . . . . . . . 5212 1 1151 . 1 1 92 92 GLN NE2 N 15 114.434 . . . . . . . . . . . 5212 1 1152 . 1 1 92 92 GLN HE21 H 1 6.954 . . . . . . . . . . . 5212 1 1153 . 1 1 92 92 GLN HE22 H 1 6.705 . . . . . . . . . . . 5212 1 1154 . 1 1 92 92 GLN C C 13 175.883 . . . . . . . . . . . 5212 1 1155 . 1 1 93 93 GLY N N 15 106.603 . . . . . . . . . . . 5212 1 1156 . 1 1 93 93 GLY H H 1 8.455 . . . . . . . . . . . 5212 1 1157 . 1 1 93 93 GLY CA C 13 45.311 . . . . . . . . . . . 5212 1 1158 . 1 1 93 93 GLY HA3 H 1 4.284 . . . . . . . . . . . 5212 1 1159 . 1 1 93 93 GLY HA2 H 1 3.557 . . . . . . . . . . . 5212 1 1160 . 1 1 93 93 GLY C C 13 173.811 . . . . . . . . . . . 5212 1 1161 . 1 1 94 94 ILE N N 15 111.928 . . . . . . . . . . . 5212 1 1162 . 1 1 94 94 ILE H H 1 7.209 . . . . . . . . . . . 5212 1 1163 . 1 1 94 94 ILE CA C 13 59.306 . . . . . . . . . . . 5212 1 1164 . 1 1 94 94 ILE HA H 1 4.440 . . . . . . . . . . . 5212 1 1165 . 1 1 94 94 ILE CB C 13 40.662 . . . . . . . . . . . 5212 1 1166 . 1 1 94 94 ILE HB H 1 1.258 . . . . . . . . . . . 5212 1 1167 . 1 1 94 94 ILE CG1 C 13 25.872 . . . . . . . . . . . 5212 1 1168 . 1 1 94 94 ILE HG13 H 1 0.731 . . . . . . . . . . . 5212 1 1169 . 1 1 94 94 ILE HG12 H 1 0.462 . . . . . . . . . . . 5212 1 1170 . 1 1 94 94 ILE CD1 C 13 14.472 . . . . . . . . . . . 5212 1 1171 . 1 1 94 94 ILE HD11 H 1 0.402 . . . . . . . . . . . 5212 1 1172 . 1 1 94 94 ILE HD12 H 1 0.402 . . . . . . . . . . . 5212 1 1173 . 1 1 94 94 ILE HD13 H 1 0.402 . . . . . . . . . . . 5212 1 1174 . 1 1 94 94 ILE CG2 C 13 16.268 . . . . . . . . . . . 5212 1 1175 . 1 1 94 94 ILE HG21 H 1 -0.355 . . . . . . . . . . . 5212 1 1176 . 1 1 94 94 ILE HG22 H 1 -0.355 . . . . . . . . . . . 5212 1 1177 . 1 1 94 94 ILE HG23 H 1 -0.355 . . . . . . . . . . . 5212 1 1178 . 1 1 94 94 ILE C C 13 177.546 . . . . . . . . . . . 5212 1 1179 . 1 1 95 95 VAL N N 15 118.995 . . . . . . . . . . . 5212 1 1180 . 1 1 95 95 VAL H H 1 7.242 . . . . . . . . . . . 5212 1 1181 . 1 1 95 95 VAL CA C 13 64.460 . . . . . . . . . . . 5212 1 1182 . 1 1 95 95 VAL HA H 1 3.408 . . . . . . . . . . . 5212 1 1183 . 1 1 95 95 VAL CB C 13 31.429 . . . . . . . . . . . 5212 1 1184 . 1 1 95 95 VAL HB H 1 1.274 . . . . . . . . . . . 5212 1 1185 . 1 1 95 95 VAL CG2 C 13 20.022 . . . . . . . . . . . 5212 1 1186 . 1 1 95 95 VAL HG21 H 1 -0.088 . . . . . . . . . . . 5212 1 1187 . 1 1 95 95 VAL HG22 H 1 -0.088 . . . . . . . . . . . 5212 1 1188 . 1 1 95 95 VAL HG23 H 1 -0.088 . . . . . . . . . . . 5212 1 1189 . 1 1 95 95 VAL CG1 C 13 19.490 . . . . . . . . . . . 5212 1 1190 . 1 1 95 95 VAL HG11 H 1 0.270 . . . . . . . . . . . 5212 1 1191 . 1 1 95 95 VAL HG12 H 1 0.270 . . . . . . . . . . . 5212 1 1192 . 1 1 95 95 VAL HG13 H 1 0.270 . . . . . . . . . . . 5212 1 1193 . 1 1 95 95 VAL C C 13 172.393 . . . . . . . . . . . 5212 1 1194 . 1 1 96 96 ILE N N 15 118.591 . . . . . . . . . . . 5212 1 1195 . 1 1 96 96 ILE H H 1 6.793 . . . . . . . . . . . 5212 1 1196 . 1 1 96 96 ILE CA C 13 56.829 . . . . . . . . . . . 5212 1 1197 . 1 1 96 96 ILE HA H 1 4.414 . . . . . . . . . . . 5212 1 1198 . 1 1 96 96 ILE CB C 13 41.594 . . . . . . . . . . . 5212 1 1199 . 1 1 96 96 ILE HB H 1 1.465 . . . . . . . . . . . 5212 1 1200 . 1 1 96 96 ILE CG1 C 13 28.517 . . . . . . . . . . . 5212 1 1201 . 1 1 96 96 ILE HG13 H 1 1.218 . . . . . . . . . . . 5212 1 1202 . 1 1 96 96 ILE HG12 H 1 1.548 . . . . . . . . . . . 5212 1 1203 . 1 1 96 96 ILE CD1 C 13 14.594 . . . . . . . . . . . 5212 1 1204 . 1 1 96 96 ILE HD11 H 1 1.050 . . . . . . . . . . . 5212 1 1205 . 1 1 96 96 ILE HD12 H 1 1.050 . . . . . . . . . . . 5212 1 1206 . 1 1 96 96 ILE HD13 H 1 1.050 . . . . . . . . . . . 5212 1 1207 . 1 1 96 96 ILE CG2 C 13 17.542 . . . . . . . . . . . 5212 1 1208 . 1 1 96 96 ILE HG21 H 1 0.714 . . . . . . . . . . . 5212 1 1209 . 1 1 96 96 ILE HG22 H 1 0.714 . . . . . . . . . . . 5212 1 1210 . 1 1 96 96 ILE HG23 H 1 0.714 . . . . . . . . . . . 5212 1 1211 . 1 1 96 96 ILE C C 13 170.000 . . . . . . . . . . . 5212 1 1212 . 1 1 97 97 PRO N N 15 131.722 . . . . . . . . . . . 5212 1 1213 . 1 1 97 97 PRO CA C 13 62.393 . . . . . . . . . . . 5212 1 1214 . 1 1 97 97 PRO HA H 1 4.223 . . . . . . . . . . . 5212 1 1215 . 1 1 97 97 PRO CB C 13 31.683 . . . . . . . . . . . 5212 1 1216 . 1 1 97 97 PRO HB3 H 1 1.423 . . . . . . . . . . . 5212 1 1217 . 1 1 97 97 PRO HB2 H 1 1.753 . . . . . . . . . . . 5212 1 1218 . 1 1 97 97 PRO CG C 13 28.357 . . . . . . . . . . . 5212 1 1219 . 1 1 97 97 PRO HG3 H 1 1.864 . . . . . . . . . . . 5212 1 1220 . 1 1 97 97 PRO HG2 H 1 1.864 . . . . . . . . . . . 5212 1 1221 . 1 1 97 97 PRO CD C 13 51.145 . . . . . . . . . . . 5212 1 1222 . 1 1 97 97 PRO HD3 H 1 3.346 . . . . . . . . . . . 5212 1 1223 . 1 1 97 97 PRO HD2 H 1 3.695 . . . . . . . . . . . 5212 1 1224 . 1 1 97 97 PRO C C 13 175.710 . . . . . . . . . . . 5212 1 1225 . 1 1 98 98 LEU N N 15 118.422 . . . . . . . . . . . 5212 1 1226 . 1 1 98 98 LEU H H 1 7.562 . . . . . . . . . . . 5212 1 1227 . 1 1 98 98 LEU CA C 13 55.031 . . . . . . . . . . . 5212 1 1228 . 1 1 98 98 LEU HA H 1 3.622 . . . . . . . . . . . 5212 1 1229 . 1 1 98 98 LEU CB C 13 38.411 . . . . . . . . . . . 5212 1 1230 . 1 1 98 98 LEU HB3 H 1 0.981 . . . . . . . . . . . 5212 1 1231 . 1 1 98 98 LEU HB2 H 1 -0.005 . . . . . . . . . . . 5212 1 1232 . 1 1 98 98 LEU CG C 13 24.894 . . . . . . . . . . . 5212 1 1233 . 1 1 98 98 LEU HG H 1 1.403 . . . . . . . . . . . 5212 1 1234 . 1 1 98 98 LEU CD1 C 13 26.491 . . . . . . . . . . . 5212 1 1235 . 1 1 98 98 LEU HD11 H 1 0.347 . . . . . . . . . . . 5212 1 1236 . 1 1 98 98 LEU HD12 H 1 0.347 . . . . . . . . . . . 5212 1 1237 . 1 1 98 98 LEU HD13 H 1 0.347 . . . . . . . . . . . 5212 1 1238 . 1 1 98 98 LEU CD2 C 13 21.869 . . . . . . . . . . . 5212 1 1239 . 1 1 98 98 LEU HD21 H 1 0.328 . . . . . . . . . . . 5212 1 1240 . 1 1 98 98 LEU HD22 H 1 0.328 . . . . . . . . . . . 5212 1 1241 . 1 1 98 98 LEU HD23 H 1 0.328 . . . . . . . . . . . 5212 1 1242 . 1 1 98 98 LEU C C 13 176.979 . . . . . . . . . . . 5212 1 1243 . 1 1 99 99 GLN N N 15 123.161 . . . . . . . . . . . 5212 1 1244 . 1 1 99 99 GLN H H 1 8.580 . . . . . . . . . . . 5212 1 1245 . 1 1 99 99 GLN CA C 13 57.399 . . . . . . . . . . . 5212 1 1246 . 1 1 99 99 GLN HA H 1 4.419 . . . . . . . . . . . 5212 1 1247 . 1 1 99 99 GLN CB C 13 34.135 . . . . . . . . . . . 5212 1 1248 . 1 1 99 99 GLN HB3 H 1 1.542 . . . . . . . . . . . 5212 1 1249 . 1 1 99 99 GLN HB2 H 1 1.414 . . . . . . . . . . . 5212 1 1250 . 1 1 99 99 GLN CG C 13 34.023 . . . . . . . . . . . 5212 1 1251 . 1 1 99 99 GLN HG3 H 1 2.016 . . . . . . . . . . . 5212 1 1252 . 1 1 99 99 GLN HG2 H 1 1.768 . . . . . . . . . . . 5212 1 1253 . 1 1 99 99 GLN NE2 N 15 110.012 . . . . . . . . . . . 5212 1 1254 . 1 1 99 99 GLN HE21 H 1 7.183 . . . . . . . . . . . 5212 1 1255 . 1 1 99 99 GLN HE22 H 1 6.792 . . . . . . . . . . . 5212 1 1256 . 1 1 99 99 GLN C C 13 174.635 . . . . . . . . . . . 5212 1 1257 . 1 1 100 100 TYR N N 15 118.841 . . . . . . . . . . . 5212 1 1258 . 1 1 100 100 TYR H H 1 7.753 . . . . . . . . . . . 5212 1 1259 . 1 1 100 100 TYR CA C 13 54.309 . . . . . . . . . . . 5212 1 1260 . 1 1 100 100 TYR HA H 1 5.330 . . . . . . . . . . . 5212 1 1261 . 1 1 100 100 TYR CB C 13 39.812 . . . . . . . . . . . 5212 1 1262 . 1 1 100 100 TYR HB3 H 1 3.068 . . . . . . . . . . . 5212 1 1263 . 1 1 100 100 TYR HB2 H 1 2.837 . . . . . . . . . . . 5212 1 1264 . 1 1 100 100 TYR CD1 C 13 133.709 . . . . . . . . . . . 5212 1 1265 . 1 1 100 100 TYR HD1 H 1 6.984 . . . . . . . . . . . 5212 1 1266 . 1 1 100 100 TYR CE1 C 13 118.276 . . . . . . . . . . . 5212 1 1267 . 1 1 100 100 TYR HE1 H 1 6.860 . . . . . . . . . . . 5212 1 1268 . 1 1 100 100 TYR CE2 C 13 118.276 . . . . . . . . . . . 5212 1 1269 . 1 1 100 100 TYR HE2 H 1 6.860 . . . . . . . . . . . 5212 1 1270 . 1 1 100 100 TYR CD2 C 13 133.709 . . . . . . . . . . . 5212 1 1271 . 1 1 100 100 TYR HD2 H 1 7.065 . . . . . . . . . . . 5212 1 1272 . 1 1 100 100 TYR C C 13 171.342 . . . . . . . . . . . 5212 1 1273 . 1 1 101 101 PRO N N 15 112.593 . . . . . . . . . . . 5212 1 1274 . 1 1 101 101 PRO CA C 13 62.539 . . . . . . . . . . . 5212 1 1275 . 1 1 101 101 PRO HA H 1 3.014 . . . . . . . . . . . 5212 1 1276 . 1 1 101 101 PRO CB C 13 32.715 . . . . . . . . . . . 5212 1 1277 . 1 1 101 101 PRO HB3 H 1 1.528 . . . . . . . . . . . 5212 1 1278 . 1 1 101 101 PRO HB2 H 1 1.830 . . . . . . . . . . . 5212 1 1279 . 1 1 101 101 PRO CG C 13 26.705 . . . . . . . . . . . 5212 1 1280 . 1 1 101 101 PRO HG3 H 1 2.016 . . . . . . . . . . . 5212 1 1281 . 1 1 101 101 PRO HG2 H 1 2.149 . . . . . . . . . . . 5212 1 1282 . 1 1 101 101 PRO CD C 13 50.781 . . . . . . . . . . . 5212 1 1283 . 1 1 101 101 PRO HD3 H 1 3.741 . . . . . . . . . . . 5212 1 1284 . 1 1 101 101 PRO HD2 H 1 4.007 . . . . . . . . . . . 5212 1 1285 . 1 1 101 101 PRO C C 13 176.691 . . . . . . . . . . . 5212 1 1286 . 1 1 102 102 VAL N N 15 126.437 . . . . . . . . . . . 5212 1 1287 . 1 1 102 102 VAL H H 1 8.214 . . . . . . . . . . . 5212 1 1288 . 1 1 102 102 VAL CA C 13 62.089 . . . . . . . . . . . 5212 1 1289 . 1 1 102 102 VAL HA H 1 4.130 . . . . . . . . . . . 5212 1 1290 . 1 1 102 102 VAL CB C 13 30.315 . . . . . . . . . . . 5212 1 1291 . 1 1 102 102 VAL HB H 1 1.970 . . . . . . . . . . . 5212 1 1292 . 1 1 102 102 VAL CG2 C 13 22.445 . . . . . . . . . . . 5212 1 1293 . 1 1 102 102 VAL HG21 H 1 0.948 . . . . . . . . . . . 5212 1 1294 . 1 1 102 102 VAL HG22 H 1 0.948 . . . . . . . . . . . 5212 1 1295 . 1 1 102 102 VAL HG23 H 1 0.948 . . . . . . . . . . . 5212 1 1296 . 1 1 102 102 VAL CG1 C 13 21.237 . . . . . . . . . . . 5212 1 1297 . 1 1 102 102 VAL HG11 H 1 0.792 . . . . . . . . . . . 5212 1 1298 . 1 1 102 102 VAL HG12 H 1 0.792 . . . . . . . . . . . 5212 1 1299 . 1 1 102 102 VAL HG13 H 1 0.792 . . . . . . . . . . . 5212 1 1300 . 1 1 102 102 VAL C C 13 175.339 . . . . . . . . . . . 5212 1 1301 . 1 1 103 103 GLU N N 15 126.156 . . . . . . . . . . . 5212 1 1302 . 1 1 103 103 GLU H H 1 8.390 . . . . . . . . . . . 5212 1 1303 . 1 1 103 103 GLU CA C 13 56.112 . . . . . . . . . . . 5212 1 1304 . 1 1 103 103 GLU HA H 1 4.075 . . . . . . . . . . . 5212 1 1305 . 1 1 103 103 GLU CB C 13 30.666 . . . . . . . . . . . 5212 1 1306 . 1 1 103 103 GLU HB3 H 1 1.790 . . . . . . . . . . . 5212 1 1307 . 1 1 103 103 GLU HB2 H 1 1.790 . . . . . . . . . . . 5212 1 1308 . 1 1 103 103 GLU CG C 13 37.302 . . . . . . . . . . . 5212 1 1309 . 1 1 103 103 GLU HG3 H 1 1.777 . . . . . . . . . . . 5212 1 1310 . 1 1 103 103 GLU HG2 H 1 2.150 . . . . . . . . . . . 5212 1 1311 . 1 1 103 103 GLU C C 13 176.102 . . . . . . . . . . . 5212 1 1312 . 1 1 104 104 LYS N N 15 123.005 . . . . . . . . . . . 5212 1 1313 . 1 1 104 104 LYS H H 1 7.863 . . . . . . . . . . . 5212 1 1314 . 1 1 104 104 LYS CA C 13 56.442 . . . . . . . . . . . 5212 1 1315 . 1 1 104 104 LYS HA H 1 3.667 . . . . . . . . . . . 5212 1 1316 . 1 1 104 104 LYS CB C 13 32.148 . . . . . . . . . . . 5212 1 1317 . 1 1 104 104 LYS HB3 H 1 0.734 . . . . . . . . . . . 5212 1 1318 . 1 1 104 104 LYS HB2 H 1 1.352 . . . . . . . . . . . 5212 1 1319 . 1 1 104 104 LYS CG C 13 24.326 . . . . . . . . . . . 5212 1 1320 . 1 1 104 104 LYS HG3 H 1 1.140 . . . . . . . . . . . 5212 1 1321 . 1 1 104 104 LYS HG2 H 1 1.104 . . . . . . . . . . . 5212 1 1322 . 1 1 104 104 LYS CD C 13 29.223 . . . . . . . . . . . 5212 1 1323 . 1 1 104 104 LYS HD3 H 1 1.554 . . . . . . . . . . . 5212 1 1324 . 1 1 104 104 LYS HD2 H 1 1.464 . . . . . . . . . . . 5212 1 1325 . 1 1 104 104 LYS CE C 13 42.128 . . . . . . . . . . . 5212 1 1326 . 1 1 104 104 LYS HE3 H 1 2.886 . . . . . . . . . . . 5212 1 1327 . 1 1 104 104 LYS HE2 H 1 2.886 . . . . . . . . . . . 5212 1 1328 . 1 1 104 104 LYS C C 13 175.770 . . . . . . . . . . . 5212 1 1329 . 1 1 105 105 LYS N N 15 126.340 . . . . . . . . . . . 5212 1 1330 . 1 1 105 105 LYS H H 1 8.514 . . . . . . . . . . . 5212 1 1331 . 1 1 105 105 LYS CA C 13 55.853 . . . . . . . . . . . 5212 1 1332 . 1 1 105 105 LYS HA H 1 4.362 . . . . . . . . . . . 5212 1 1333 . 1 1 105 105 LYS CB C 13 33.204 . . . . . . . . . . . 5212 1 1334 . 1 1 105 105 LYS HB3 H 1 1.732 . . . . . . . . . . . 5212 1 1335 . 1 1 105 105 LYS HB2 H 1 1.828 . . . . . . . . . . . 5212 1 1336 . 1 1 105 105 LYS CG C 13 24.764 . . . . . . . . . . . 5212 1 1337 . 1 1 105 105 LYS HG3 H 1 1.408 . . . . . . . . . . . 5212 1 1338 . 1 1 105 105 LYS HG2 H 1 1.408 . . . . . . . . . . . 5212 1 1339 . 1 1 105 105 LYS CD C 13 28.913 . . . . . . . . . . . 5212 1 1340 . 1 1 105 105 LYS HD3 H 1 1.660 . . . . . . . . . . . 5212 1 1341 . 1 1 105 105 LYS HD2 H 1 1.660 . . . . . . . . . . . 5212 1 1342 . 1 1 105 105 LYS CE C 13 42.151 . . . . . . . . . . . 5212 1 1343 . 1 1 105 105 LYS HE3 H 1 2.984 . . . . . . . . . . . 5212 1 1344 . 1 1 105 105 LYS HE2 H 1 2.984 . . . . . . . . . . . 5212 1 1345 . 1 1 105 105 LYS C C 13 176.224 . . . . . . . . . . . 5212 1 1346 . 1 1 106 106 SER N N 15 117.934 . . . . . . . . . . . 5212 1 1347 . 1 1 106 106 SER H H 1 8.383 . . . . . . . . . . . 5212 1 1348 . 1 1 106 106 SER CA C 13 58.058 . . . . . . . . . . . 5212 1 1349 . 1 1 106 106 SER HA H 1 4.449 . . . . . . . . . . . 5212 1 1350 . 1 1 106 106 SER CB C 13 63.712 . . . . . . . . . . . 5212 1 1351 . 1 1 106 106 SER HB3 H 1 3.864 . . . . . . . . . . . 5212 1 1352 . 1 1 106 106 SER HB2 H 1 3.864 . . . . . . . . . . . 5212 1 1353 . 1 1 106 106 SER C C 13 174.272 . . . . . . . . . . . 5212 1 1354 . 1 1 107 107 SER N N 15 118.044 . . . . . . . . . . . 5212 1 1355 . 1 1 107 107 SER H H 1 8.315 . . . . . . . . . . . 5212 1 1356 . 1 1 107 107 SER CA C 13 57.982 . . . . . . . . . . . 5212 1 1357 . 1 1 107 107 SER HA H 1 4.468 . . . . . . . . . . . 5212 1 1358 . 1 1 107 107 SER CB C 13 63.739 . . . . . . . . . . . 5212 1 1359 . 1 1 107 107 SER HB3 H 1 3.879 . . . . . . . . . . . 5212 1 1360 . 1 1 107 107 SER HB2 H 1 3.879 . . . . . . . . . . . 5212 1 1361 . 1 1 107 107 SER C C 13 173.699 . . . . . . . . . . . 5212 1 1362 . 1 1 108 108 ALA N N 15 126.653 . . . . . . . . . . . 5212 1 1363 . 1 1 108 108 ALA H H 1 8.239 . . . . . . . . . . . 5212 1 1364 . 1 1 108 108 ALA CA C 13 52.540 . . . . . . . . . . . 5212 1 1365 . 1 1 108 108 ALA HA H 1 4.334 . . . . . . . . . . . 5212 1 1366 . 1 1 108 108 ALA CB C 13 19.074 . . . . . . . . . . . 5212 1 1367 . 1 1 108 108 ALA HB1 H 1 1.385 . . . . . . . . . . . 5212 1 1368 . 1 1 108 108 ALA HB2 H 1 1.385 . . . . . . . . . . . 5212 1 1369 . 1 1 108 108 ALA HB3 H 1 1.385 . . . . . . . . . . . 5212 1 1370 . 1 1 108 108 ALA C C 13 176.357 . . . . . . . . . . . 5212 1 1371 . 1 1 109 109 ARG N N 15 125.474 . . . . . . . . . . . 5212 1 1372 . 1 1 109 109 ARG H H 1 7.857 . . . . . . . . . . . 5212 1 1373 . 1 1 109 109 ARG CA C 13 57.072 . . . . . . . . . . . 5212 1 1374 . 1 1 109 109 ARG HA H 1 4.153 . . . . . . . . . . . 5212 1 1375 . 1 1 109 109 ARG CB C 13 31.326 . . . . . . . . . . . 5212 1 1376 . 1 1 109 109 ARG HB3 H 1 1.845 . . . . . . . . . . . 5212 1 1377 . 1 1 109 109 ARG HB2 H 1 1.709 . . . . . . . . . . . 5212 1 1378 . 1 1 109 109 ARG CG C 13 26.980 . . . . . . . . . . . 5212 1 1379 . 1 1 109 109 ARG HG3 H 1 1.595 . . . . . . . . . . . 5212 1 1380 . 1 1 109 109 ARG HG2 H 1 1.595 . . . . . . . . . . . 5212 1 1381 . 1 1 109 109 ARG CD C 13 43.379 . . . . . . . . . . . 5212 1 1382 . 1 1 109 109 ARG HD3 H 1 3.200 . . . . . . . . . . . 5212 1 1383 . 1 1 109 109 ARG HD2 H 1 3.200 . . . . . . . . . . . 5212 1 1384 . 1 1 109 109 ARG C C 13 180.661 . . . . . . . . . . . 5212 1 1385 . 1 1 110 110 SER N N 15 126.701 . . . . . . . . . . . 5212 1 1386 . 1 1 113 113 GLY CA C 13 45.087 . . . . . . . . . . . 5212 1 1387 . 1 1 113 113 GLY HA3 H 1 4.047 . . . . . . . . . . . 5212 1 1388 . 1 1 113 113 GLY HA2 H 1 4.047 . . . . . . . . . . . 5212 1 1389 . 1 1 113 113 GLY C C 13 174.050 . . . . . . . . . . . 5212 1 1390 . 1 1 114 114 THR N N 15 113.782 . . . . . . . . . . . 5212 1 1391 . 1 1 114 114 THR H H 1 8.161 . . . . . . . . . . . 5212 1 1392 . 1 1 114 114 THR CA C 13 61.575 . . . . . . . . . . . 5212 1 1393 . 1 1 114 114 THR HA H 1 4.456 . . . . . . . . . . . 5212 1 1394 . 1 1 114 114 THR CB C 13 69.610 . . . . . . . . . . . 5212 1 1395 . 1 1 114 114 THR HB H 1 4.279 . . . . . . . . . . . 5212 1 1396 . 1 1 114 114 THR CG2 C 13 21.448 . . . . . . . . . . . 5212 1 1397 . 1 1 114 114 THR HG21 H 1 1.203 . . . . . . . . . . . 5212 1 1398 . 1 1 114 114 THR HG22 H 1 1.203 . . . . . . . . . . . 5212 1 1399 . 1 1 114 114 THR HG23 H 1 1.203 . . . . . . . . . . . 5212 1 1400 . 1 1 114 114 THR C C 13 174.726 . . . . . . . . . . . 5212 1 1401 . 1 1 115 115 THR N N 15 116.195 . . . . . . . . . . . 5212 1 1402 . 1 1 115 115 THR H H 1 8.221 . . . . . . . . . . . 5212 1 1403 . 1 1 115 115 THR CA C 13 61.861 . . . . . . . . . . . 5212 1 1404 . 1 1 115 115 THR HA H 1 4.394 . . . . . . . . . . . 5212 1 1405 . 1 1 115 115 THR CB C 13 69.656 . . . . . . . . . . . 5212 1 1406 . 1 1 115 115 THR HB H 1 4.256 . . . . . . . . . . . 5212 1 1407 . 1 1 115 115 THR CG2 C 13 21.442 . . . . . . . . . . . 5212 1 1408 . 1 1 115 115 THR HG21 H 1 1.221 . . . . . . . . . . . 5212 1 1409 . 1 1 115 115 THR HG22 H 1 1.221 . . . . . . . . . . . 5212 1 1410 . 1 1 115 115 THR HG23 H 1 1.221 . . . . . . . . . . . 5212 1 1411 . 1 1 115 115 THR C C 13 174.755 . . . . . . . . . . . 5212 1 1412 . 1 1 116 116 GLY N N 15 111.633 . . . . . . . . . . . 5212 1 1413 . 1 1 116 116 GLY H H 1 8.401 . . . . . . . . . . . 5212 1 1414 . 1 1 116 116 GLY CA C 13 45.051 . . . . . . . . . . . 5212 1 1415 . 1 1 116 116 GLY HA3 H 1 3.976 . . . . . . . . . . . 5212 1 1416 . 1 1 116 116 GLY HA2 H 1 3.976 . . . . . . . . . . . 5212 1 1417 . 1 1 116 116 GLY C C 13 173.568 . . . . . . . . . . . 5212 1 1418 . 1 1 117 117 ILE N N 15 120.498 . . . . . . . . . . . 5212 1 1419 . 1 1 117 117 ILE H H 1 7.960 . . . . . . . . . . . 5212 1 1420 . 1 1 117 117 ILE CA C 13 60.801 . . . . . . . . . . . 5212 1 1421 . 1 1 117 117 ILE HA H 1 4.171 . . . . . . . . . . . 5212 1 1422 . 1 1 117 117 ILE CB C 13 38.594 . . . . . . . . . . . 5212 1 1423 . 1 1 117 117 ILE HB H 1 1.834 . . . . . . . . . . . 5212 1 1424 . 1 1 117 117 ILE CG1 C 13 27.175 . . . . . . . . . . . 5212 1 1425 . 1 1 117 117 ILE HG13 H 1 1.164 . . . . . . . . . . . 5212 1 1426 . 1 1 117 117 ILE HG12 H 1 1.433 . . . . . . . . . . . 5212 1 1427 . 1 1 117 117 ILE CD1 C 13 12.500 . . . . . . . . . . . 5212 1 1428 . 1 1 117 117 ILE HD11 H 1 0.846 . . . . . . . . . . . 5212 1 1429 . 1 1 117 117 ILE HD12 H 1 0.846 . . . . . . . . . . . 5212 1 1430 . 1 1 117 117 ILE HD13 H 1 0.846 . . . . . . . . . . . 5212 1 1431 . 1 1 117 117 ILE CG2 C 13 17.395 . . . . . . . . . . . 5212 1 1432 . 1 1 117 117 ILE HG21 H 1 0.888 . . . . . . . . . . . 5212 1 1433 . 1 1 117 117 ILE HG22 H 1 0.888 . . . . . . . . . . . 5212 1 1434 . 1 1 117 117 ILE HG23 H 1 0.888 . . . . . . . . . . . 5212 1 1435 . 1 1 117 117 ILE C C 13 175.806 . . . . . . . . . . . 5212 1 1436 . 1 1 118 118 ARG N N 15 125.767 . . . . . . . . . . . 5212 1 1437 . 1 1 118 118 ARG H H 1 8.394 . . . . . . . . . . . 5212 1 1438 . 1 1 118 118 ARG CA C 13 55.698 . . . . . . . . . . . 5212 1 1439 . 1 1 118 118 ARG HA H 1 4.365 . . . . . . . . . . . 5212 1 1440 . 1 1 118 118 ARG CB C 13 30.748 . . . . . . . . . . . 5212 1 1441 . 1 1 118 118 ARG HB3 H 1 1.801 . . . . . . . . . . . 5212 1 1442 . 1 1 118 118 ARG HB2 H 1 1.801 . . . . . . . . . . . 5212 1 1443 . 1 1 118 118 ARG CG C 13 26.868 . . . . . . . . . . . 5212 1 1444 . 1 1 118 118 ARG HG3 H 1 1.614 . . . . . . . . . . . 5212 1 1445 . 1 1 118 118 ARG HG2 H 1 1.614 . . . . . . . . . . . 5212 1 1446 . 1 1 118 118 ARG CD C 13 43.170 . . . . . . . . . . . 5212 1 1447 . 1 1 118 118 ARG HD3 H 1 3.207 . . . . . . . . . . . 5212 1 1448 . 1 1 118 118 ARG HD2 H 1 3.207 . . . . . . . . . . . 5212 1 1449 . 1 1 118 118 ARG C C 13 175.548 . . . . . . . . . . . 5212 1 1450 . 1 1 119 119 GLU N N 15 123.428 . . . . . . . . . . . 5212 1 1451 . 1 1 119 119 GLU H H 1 8.467 . . . . . . . . . . . 5212 1 1452 . 1 1 119 119 GLU CA C 13 55.997 . . . . . . . . . . . 5212 1 1453 . 1 1 119 119 GLU HA H 1 4.292 . . . . . . . . . . . 5212 1 1454 . 1 1 119 119 GLU CB C 13 30.321 . . . . . . . . . . . 5212 1 1455 . 1 1 119 119 GLU HB3 H 1 2.019 . . . . . . . . . . . 5212 1 1456 . 1 1 119 119 GLU HB2 H 1 1.893 . . . . . . . . . . . 5212 1 1457 . 1 1 119 119 GLU CG C 13 36.112 . . . . . . . . . . . 5212 1 1458 . 1 1 119 119 GLU HG3 H 1 2.226 . . . . . . . . . . . 5212 1 1459 . 1 1 119 119 GLU HG2 H 1 2.226 . . . . . . . . . . . 5212 1 1460 . 1 1 119 119 GLU C C 13 175.356 . . . . . . . . . . . 5212 1 1461 . 1 1 120 120 ASP N N 15 123.481 . . . . . . . . . . . 5212 1 1462 . 1 1 120 120 ASP H H 1 8.380 . . . . . . . . . . . 5212 1 1463 . 1 1 120 120 ASP CA C 13 52.018 . . . . . . . . . . . 5212 1 1464 . 1 1 120 120 ASP HA H 1 4.870 . . . . . . . . . . . 5212 1 1465 . 1 1 120 120 ASP CB C 13 40.984 . . . . . . . . . . . 5212 1 1466 . 1 1 120 120 ASP HB3 H 1 2.771 . . . . . . . . . . . 5212 1 1467 . 1 1 120 120 ASP HB2 H 1 2.508 . . . . . . . . . . . 5212 1 1468 . 1 1 120 120 ASP C C 13 174.241 . . . . . . . . . . . 5212 1 1469 . 1 1 121 121 PRO N N 15 110.325 . . . . . . . . . . . 5212 1 1470 . 1 1 121 121 PRO CA C 13 63.263 . . . . . . . . . . . 5212 1 1471 . 1 1 121 121 PRO HA H 1 4.441 . . . . . . . . . . . 5212 1 1472 . 1 1 121 121 PRO CB C 13 31.967 . . . . . . . . . . . 5212 1 1473 . 1 1 121 121 PRO HB3 H 1 1.959 . . . . . . . . . . . 5212 1 1474 . 1 1 121 121 PRO HB2 H 1 2.297 . . . . . . . . . . . 5212 1 1475 . 1 1 121 121 PRO CG C 13 27.041 . . . . . . . . . . . 5212 1 1476 . 1 1 121 121 PRO HG3 H 1 2.022 . . . . . . . . . . . 5212 1 1477 . 1 1 121 121 PRO HG2 H 1 2.022 . . . . . . . . . . . 5212 1 1478 . 1 1 121 121 PRO CD C 13 50.532 . . . . . . . . . . . 5212 1 1479 . 1 1 121 121 PRO HD3 H 1 3.848 . . . . . . . . . . . 5212 1 1480 . 1 1 121 121 PRO HD2 H 1 3.776 . . . . . . . . . . . 5212 1 1481 . 1 1 121 121 PRO C C 13 176.464 . . . . . . . . . . . 5212 1 1482 . 1 1 122 122 ASP N N 15 120.098 . . . . . . . . . . . 5212 1 1483 . 1 1 122 122 ASP H H 1 8.396 . . . . . . . . . . . 5212 1 1484 . 1 1 122 122 ASP CA C 13 54.436 . . . . . . . . . . . 5212 1 1485 . 1 1 122 122 ASP HA H 1 4.591 . . . . . . . . . . . 5212 1 1486 . 1 1 122 122 ASP CB C 13 40.797 . . . . . . . . . . . 5212 1 1487 . 1 1 122 122 ASP HB3 H 1 2.616 . . . . . . . . . . . 5212 1 1488 . 1 1 122 122 ASP HB2 H 1 2.727 . . . . . . . . . . . 5212 1 1489 . 1 1 122 122 ASP C C 13 176.324 . . . . . . . . . . . 5212 1 1490 . 1 1 123 123 VAL N N 15 119.767 . . . . . . . . . . . 5212 1 1491 . 1 1 123 123 VAL H H 1 7.806 . . . . . . . . . . . 5212 1 1492 . 1 1 123 123 VAL CA C 13 62.350 . . . . . . . . . . . 5212 1 1493 . 1 1 123 123 VAL HA H 1 4.100 . . . . . . . . . . . 5212 1 1494 . 1 1 123 123 VAL CB C 13 32.399 . . . . . . . . . . . 5212 1 1495 . 1 1 123 123 VAL HB H 1 2.157 . . . . . . . . . . . 5212 1 1496 . 1 1 123 123 VAL CG2 C 13 20.711 . . . . . . . . . . . 5212 1 1497 . 1 1 123 123 VAL HG21 H 1 0.945 . . . . . . . . . . . 5212 1 1498 . 1 1 123 123 VAL HG22 H 1 0.945 . . . . . . . . . . . 5212 1 1499 . 1 1 123 123 VAL HG23 H 1 0.945 . . . . . . . . . . . 5212 1 1500 . 1 1 123 123 VAL CG1 C 13 20.711 . . . . . . . . . . . 5212 1 1501 . 1 1 123 123 VAL HG11 H 1 0.945 . . . . . . . . . . . 5212 1 1502 . 1 1 123 123 VAL HG12 H 1 0.945 . . . . . . . . . . . 5212 1 1503 . 1 1 123 123 VAL HG13 H 1 0.945 . . . . . . . . . . . 5212 1 1504 . 1 1 123 123 VAL C C 13 175.764 . . . . . . . . . . . 5212 1 1505 . 1 1 124 124 CYS N N 15 122.660 . . . . . . . . . . . 5212 1 1506 . 1 1 124 124 CYS H H 1 8.317 . . . . . . . . . . . 5212 1 1507 . 1 1 124 124 CYS CA C 13 58.460 . . . . . . . . . . . 5212 1 1508 . 1 1 124 124 CYS HA H 1 4.462 . . . . . . . . . . . 5212 1 1509 . 1 1 124 124 CYS CB C 13 27.518 . . . . . . . . . . . 5212 1 1510 . 1 1 124 124 CYS HB3 H 1 2.908 . . . . . . . . . . . 5212 1 1511 . 1 1 124 124 CYS HB2 H 1 2.908 . . . . . . . . . . . 5212 1 1512 . 1 1 124 124 CYS C C 13 174.244 . . . . . . . . . . . 5212 1 1513 . 1 1 125 125 LEU N N 15 125.302 . . . . . . . . . . . 5212 1 1514 . 1 1 125 125 LEU H H 1 8.239 . . . . . . . . . . . 5212 1 1515 . 1 1 125 125 LEU CA C 13 55.024 . . . . . . . . . . . 5212 1 1516 . 1 1 125 125 LEU HA H 1 4.344 . . . . . . . . . . . 5212 1 1517 . 1 1 125 125 LEU CB C 13 42.068 . . . . . . . . . . . 5212 1 1518 . 1 1 125 125 LEU HB3 H 1 1.616 . . . . . . . . . . . 5212 1 1519 . 1 1 125 125 LEU HB2 H 1 1.616 . . . . . . . . . . . 5212 1 1520 . 1 1 125 125 LEU CG C 13 26.843 . . . . . . . . . . . 5212 1 1521 . 1 1 125 125 LEU HG H 1 1.600 . . . . . . . . . . . 5212 1 1522 . 1 1 125 125 LEU CD1 C 13 24.818 . . . . . . . . . . . 5212 1 1523 . 1 1 125 125 LEU HD11 H 1 0.924 . . . . . . . . . . . 5212 1 1524 . 1 1 125 125 LEU HD12 H 1 0.924 . . . . . . . . . . . 5212 1 1525 . 1 1 125 125 LEU HD13 H 1 0.924 . . . . . . . . . . . 5212 1 1526 . 1 1 125 125 LEU CD2 C 13 23.353 . . . . . . . . . . . 5212 1 1527 . 1 1 125 125 LEU HD21 H 1 0.864 . . . . . . . . . . . 5212 1 1528 . 1 1 125 125 LEU HD22 H 1 0.864 . . . . . . . . . . . 5212 1 1529 . 1 1 125 125 LEU HD23 H 1 0.864 . . . . . . . . . . . 5212 1 1530 . 1 1 125 125 LEU C C 13 176.656 . . . . . . . . . . . 5212 1 1531 . 1 1 126 126 LYS N N 15 122.860 . . . . . . . . . . . 5212 1 1532 . 1 1 126 126 LYS H H 1 8.118 . . . . . . . . . . . 5212 1 1533 . 1 1 126 126 LYS CA C 13 55.631 . . . . . . . . . . . 5212 1 1534 . 1 1 126 126 LYS HA H 1 4.316 . . . . . . . . . . . 5212 1 1535 . 1 1 126 126 LYS CB C 13 33.016 . . . . . . . . . . . 5212 1 1536 . 1 1 126 126 LYS HB3 H 1 1.722 . . . . . . . . . . . 5212 1 1537 . 1 1 126 126 LYS HB2 H 1 1.722 . . . . . . . . . . . 5212 1 1538 . 1 1 126 126 LYS CG C 13 24.416 . . . . . . . . . . . 5212 1 1539 . 1 1 126 126 LYS HG3 H 1 1.419 . . . . . . . . . . . 5212 1 1540 . 1 1 126 126 LYS HG2 H 1 1.419 . . . . . . . . . . . 5212 1 1541 . 1 1 126 126 LYS CD C 13 28.942 . . . . . . . . . . . 5212 1 1542 . 1 1 126 126 LYS HD3 H 1 1.674 . . . . . . . . . . . 5212 1 1543 . 1 1 126 126 LYS HD2 H 1 1.674 . . . . . . . . . . . 5212 1 1544 . 1 1 126 126 LYS CE C 13 42.020 . . . . . . . . . . . 5212 1 1545 . 1 1 126 126 LYS HE3 H 1 3.004 . . . . . . . . . . . 5212 1 1546 . 1 1 126 126 LYS HE2 H 1 3.004 . . . . . . . . . . . 5212 1 1547 . 1 1 126 126 LYS C C 13 175.270 . . . . . . . . . . . 5212 1 1548 . 1 1 127 127 ALA N N 15 128.309 . . . . . . . . . . . 5212 1 1549 . 1 1 127 127 ALA H H 1 8.259 . . . . . . . . . . . 5212 1 1550 . 1 1 127 127 ALA CA C 13 50.084 . . . . . . . . . . . 5212 1 1551 . 1 1 127 127 ALA HA H 1 4.580 . . . . . . . . . . . 5212 1 1552 . 1 1 127 127 ALA CB C 13 17.967 . . . . . . . . . . . 5212 1 1553 . 1 1 127 127 ALA HB1 H 1 1.376 . . . . . . . . . . . 5212 1 1554 . 1 1 127 127 ALA HB2 H 1 1.376 . . . . . . . . . . . 5212 1 1555 . 1 1 127 127 ALA HB3 H 1 1.376 . . . . . . . . . . . 5212 1 1556 . 1 1 127 127 ALA C C 13 174.317 . . . . . . . . . . . 5212 1 1557 . 1 1 128 128 PRO N N 15 114.568 . . . . . . . . . . . 5212 1 stop_ save_ save_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 5212 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5212 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 ARG HA H 1 4.000 . . . . . . . . . . . 5212 2 2 . 2 2 1 1 ARG HB3 H 1 1.940 . . . . . . . . . . . 5212 2 3 . 2 2 1 1 ARG HB2 H 1 1.940 . . . . . . . . . . . 5212 2 4 . 2 2 1 1 ARG HG3 H 1 1.670 . . . . . . . . . . . 5212 2 5 . 2 2 1 1 ARG HG2 H 1 1.710 . . . . . . . . . . . 5212 2 6 . 2 2 1 1 ARG HD3 H 1 3.240 . . . . . . . . . . . 5212 2 7 . 2 2 1 1 ARG HD2 H 1 3.240 . . . . . . . . . . . 5212 2 8 . 2 2 2 2 LYS H H 1 7.710 . . . . . . . . . . . 5212 2 9 . 2 2 2 2 LYS HA H 1 4.170 . . . . . . . . . . . 5212 2 10 . 2 2 2 2 LYS HB3 H 1 1.750 . . . . . . . . . . . 5212 2 11 . 2 2 2 2 LYS HB2 H 1 1.750 . . . . . . . . . . . 5212 2 12 . 2 2 2 2 LYS HG3 H 1 1.450 . . . . . . . . . . . 5212 2 13 . 2 2 2 2 LYS HG2 H 1 1.450 . . . . . . . . . . . 5212 2 14 . 2 2 2 2 LYS HD3 H 1 1.700 . . . . . . . . . . . 5212 2 15 . 2 2 2 2 LYS HD2 H 1 1.700 . . . . . . . . . . . 5212 2 16 . 2 2 2 2 LYS HE3 H 1 3.020 . . . . . . . . . . . 5212 2 17 . 2 2 2 2 LYS HE2 H 1 3.020 . . . . . . . . . . . 5212 2 18 . 2 2 3 3 SER H H 1 8.480 . . . . . . . . . . . 5212 2 19 . 2 2 3 3 SER HA H 1 4.600 . . . . . . . . . . . 5212 2 20 . 2 2 3 3 SER HB3 H 1 2.920 . . . . . . . . . . . 5212 2 21 . 2 2 3 3 SER HB2 H 1 3.110 . . . . . . . . . . . 5212 2 22 . 2 2 4 4 LEU H H 1 7.180 . . . . . . . . . . . 5212 2 23 . 2 2 4 4 LEU HA H 1 4.580 . . . . . . . . . . . 5212 2 24 . 2 2 4 4 LEU HB3 H 1 1.395 . . . . . . . . . . . 5212 2 25 . 2 2 4 4 LEU HB2 H 1 1.715 . . . . . . . . . . . 5212 2 26 . 2 2 4 4 LEU HG H 1 1.560 . . . . . . . . . . . 5212 2 27 . 2 2 4 4 LEU HD11 H 1 0.590 . . . . . . . . . . . 5212 2 28 . 2 2 4 4 LEU HD12 H 1 0.590 . . . . . . . . . . . 5212 2 29 . 2 2 4 4 LEU HD13 H 1 0.590 . . . . . . . . . . . 5212 2 30 . 2 2 4 4 LEU HD21 H 1 0.790 . . . . . . . . . . . 5212 2 31 . 2 2 4 4 LEU HD22 H 1 0.790 . . . . . . . . . . . 5212 2 32 . 2 2 4 4 LEU HD23 H 1 0.790 . . . . . . . . . . . 5212 2 33 . 2 2 5 5 THR H H 1 7.620 . . . . . . . . . . . 5212 2 34 . 2 2 5 5 THR HA H 1 4.610 . . . . . . . . . . . 5212 2 35 . 2 2 5 5 THR HB H 1 3.910 . . . . . . . . . . . 5212 2 36 . 2 2 5 5 THR HG21 H 1 0.740 . . . . . . . . . . . 5212 2 37 . 2 2 5 5 THR HG22 H 1 0.740 . . . . . . . . . . . 5212 2 38 . 2 2 5 5 THR HG23 H 1 0.740 . . . . . . . . . . . 5212 2 39 . 2 2 6 6 ILE H H 1 8.230 . . . . . . . . . . . 5212 2 40 . 2 2 6 6 ILE HA H 1 4.060 . . . . . . . . . . . 5212 2 41 . 2 2 6 6 ILE HB H 1 0.920 . . . . . . . . . . . 5212 2 42 . 2 2 6 6 ILE HG13 H 1 0.650 . . . . . . . . . . . 5212 2 43 . 2 2 6 6 ILE HG12 H 1 1.040 . . . . . . . . . . . 5212 2 44 . 2 2 6 6 ILE HD11 H 1 0.140 . . . . . . . . . . . 5212 2 45 . 2 2 6 6 ILE HD12 H 1 0.140 . . . . . . . . . . . 5212 2 46 . 2 2 6 6 ILE HD13 H 1 0.140 . . . . . . . . . . . 5212 2 47 . 2 2 6 6 ILE HG21 H 1 0.530 . . . . . . . . . . . 5212 2 48 . 2 2 6 6 ILE HG22 H 1 0.530 . . . . . . . . . . . 5212 2 49 . 2 2 6 6 ILE HG23 H 1 0.530 . . . . . . . . . . . 5212 2 50 . 2 2 7 7 PTR H H 1 9.060 . . . . . . . . . . . 5212 2 51 . 2 2 7 7 PTR HA H 1 4.740 . . . . . . . . . . . 5212 2 52 . 2 2 7 7 PTR HB3 H 1 2.810 . . . . . . . . . . . 5212 2 53 . 2 2 7 7 PTR HB2 H 1 2.990 . . . . . . . . . . . 5212 2 54 . 2 2 7 7 PTR HD1 H 1 7.060 . . . . . . . . . . . 5212 2 55 . 2 2 7 7 PTR HE1 H 1 7.100 . . . . . . . . . . . 5212 2 56 . 2 2 7 7 PTR HE2 H 1 7.100 . . . . . . . . . . . 5212 2 57 . 2 2 7 7 PTR HD2 H 1 7.060 . . . . . . . . . . . 5212 2 58 . 2 2 8 8 ALA H H 1 8.080 . . . . . . . . . . . 5212 2 59 . 2 2 8 8 ALA HA H 1 4.370 . . . . . . . . . . . 5212 2 60 . 2 2 8 8 ALA HB1 H 1 1.320 . . . . . . . . . . . 5212 2 61 . 2 2 8 8 ALA HB2 H 1 1.320 . . . . . . . . . . . 5212 2 62 . 2 2 8 8 ALA HB3 H 1 1.320 . . . . . . . . . . . 5212 2 stop_ save_