data_4961 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4961 _Entry.Title ; 1H, 15N and 13C assignments of the N-terminal domain of Yersinia outer protein H in its apo form and in complex with a phosphotyrosine peptide representing the putative binding site on host protein target p130Cas ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-02-22 _Entry.Accession_date 2001-02-22 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Purnima Khandelwal . . . 4961 2 Kai Keliikuli . . . 4961 3 Craig Smith . L. . 4961 4 Mark Saper . A. . 4961 5 Erik Zuiderweg . R.P. . 4961 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4961 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 479 4961 '15N chemical shifts' 123 4961 '1H chemical shifts' 647 4961 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2001-04-01 . update author 'Original release.' 4961 1 . . 2001-09-27 . update BMRB 'Update publication information.' 4961 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4961 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to the Editor: 1H, 15N and 13C assignments of the N-terminal domain of Yersinia outer protein H in its apo form and in complex with a phosphotyrosine peptide ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 21 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 69 _Citation.Page_last 70 _Citation.Year 2001 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Purnima Khandelwal . . . 4961 1 2 Kai Keliikuli . . . 4961 1 3 Craig Smith . L. . 4961 1 4 Mark Saper . A. . 4961 1 5 Erik Zuiderweg . R.P. . 4961 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'chemical shift index' 4961 1 'heteronuclear NMR' 4961 1 p130Cas 4961 1 'peptide complex' 4961 1 'sequential assignments' 4961 1 YopH 4961 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_YopH _Assembly.Sf_category assembly _Assembly.Sf_framecode system_YopH _Assembly.Entry_ID 4961 _Assembly.ID 1 _Assembly.Name 'YopH complex' _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 4961 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 'YopH subunit 1' 1 $YopH . . . native . . . . . 4961 1 2 'phosphotyrosine peptide' 2 $phosphotyrosine_peptide . . . native . . . . . 4961 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID YopH abbreviation 4961 1 'YopH complex' system 4961 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'defeats the non-specific immune response of host organisms' 4961 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_YopH _Entity.Sf_category entity _Entity.Sf_framecode YopH _Entity.Entry_ID 4961 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Yersinia outer protein H' _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 ; MNLSLSDLHRQVSRLVQQES GDCTGKLRGNVAANKETTFQ GLTIASGARESEKVFAQTVL SHVANVVLTQEDTAKLLQST VKHNLNNYDLRSVGNGNSVL VSLRSDQMTLQDAKVLLEAA LRQESGARGSHHHHHH ; _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 136 _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 15000 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 1HUF . "Crystal Structure Of The N-Terminal Domain Of The Tyrosine Phosphatase Yoph From Yersinia Pestis" . . . . . 99.26 140 99.26 99.26 1.12e-69 . . . . 4961 1 no PDB 1K46 . "Crystal Structure Of The Type Iii Secretory Domain Of Yersinia Yoph Reveals A Domain-Swapped Dimer" . . . . . 100.00 136 100.00 100.00 2.00e-71 . . . . 4961 1 no PDB 1M0V . "Nmr Structure Of The Type Iii Secretory Domain Of Yersinia Yoph Complexed With The Skap-Hom Phospho-Peptide N-Acetyl- Depyddpf-" . . . . . 100.00 136 100.00 100.00 2.00e-71 . . . . 4961 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Yersinia outer protein H' common 4961 1 YopH abbreviation 4961 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 . 4961 1 2 . ASN . 4961 1 3 . LEU . 4961 1 4 . SER . 4961 1 5 . LEU . 4961 1 6 . SER . 4961 1 7 . ASP . 4961 1 8 . LEU . 4961 1 9 . HIS . 4961 1 10 . ARG . 4961 1 11 . GLN . 4961 1 12 . VAL . 4961 1 13 . SER . 4961 1 14 . ARG . 4961 1 15 . LEU . 4961 1 16 . VAL . 4961 1 17 . GLN . 4961 1 18 . GLN . 4961 1 19 . GLU . 4961 1 20 . SER . 4961 1 21 . GLY . 4961 1 22 . ASP . 4961 1 23 . CYS . 4961 1 24 . THR . 4961 1 25 . GLY . 4961 1 26 . LYS . 4961 1 27 . LEU . 4961 1 28 . ARG . 4961 1 29 . GLY . 4961 1 30 . ASN . 4961 1 31 . VAL . 4961 1 32 . ALA . 4961 1 33 . ALA . 4961 1 34 . ASN . 4961 1 35 . LYS . 4961 1 36 . GLU . 4961 1 37 . THR . 4961 1 38 . THR . 4961 1 39 . PHE . 4961 1 40 . GLN . 4961 1 41 . GLY . 4961 1 42 . LEU . 4961 1 43 . THR . 4961 1 44 . ILE . 4961 1 45 . ALA . 4961 1 46 . SER . 4961 1 47 . GLY . 4961 1 48 . ALA . 4961 1 49 . ARG . 4961 1 50 . GLU . 4961 1 51 . SER . 4961 1 52 . GLU . 4961 1 53 . LYS . 4961 1 54 . VAL . 4961 1 55 . PHE . 4961 1 56 . ALA . 4961 1 57 . GLN . 4961 1 58 . THR . 4961 1 59 . VAL . 4961 1 60 . LEU . 4961 1 61 . SER . 4961 1 62 . HIS . 4961 1 63 . VAL . 4961 1 64 . ALA . 4961 1 65 . ASN . 4961 1 66 . VAL . 4961 1 67 . VAL . 4961 1 68 . LEU . 4961 1 69 . THR . 4961 1 70 . GLN . 4961 1 71 . GLU . 4961 1 72 . ASP . 4961 1 73 . THR . 4961 1 74 . ALA . 4961 1 75 . LYS . 4961 1 76 . LEU . 4961 1 77 . LEU . 4961 1 78 . GLN . 4961 1 79 . SER . 4961 1 80 . THR . 4961 1 81 . VAL . 4961 1 82 . LYS . 4961 1 83 . HIS . 4961 1 84 . ASN . 4961 1 85 . LEU . 4961 1 86 . ASN . 4961 1 87 . ASN . 4961 1 88 . TYR . 4961 1 89 . ASP . 4961 1 90 . LEU . 4961 1 91 . ARG . 4961 1 92 . SER . 4961 1 93 . VAL . 4961 1 94 . GLY . 4961 1 95 . ASN . 4961 1 96 . GLY . 4961 1 97 . ASN . 4961 1 98 . SER . 4961 1 99 . VAL . 4961 1 100 . LEU . 4961 1 101 . VAL . 4961 1 102 . SER . 4961 1 103 . LEU . 4961 1 104 . ARG . 4961 1 105 . SER . 4961 1 106 . ASP . 4961 1 107 . GLN . 4961 1 108 . MET . 4961 1 109 . THR . 4961 1 110 . LEU . 4961 1 111 . GLN . 4961 1 112 . ASP . 4961 1 113 . ALA . 4961 1 114 . LYS . 4961 1 115 . VAL . 4961 1 116 . LEU . 4961 1 117 . LEU . 4961 1 118 . GLU . 4961 1 119 . ALA . 4961 1 120 . ALA . 4961 1 121 . LEU . 4961 1 122 . ARG . 4961 1 123 . GLN . 4961 1 124 . GLU . 4961 1 125 . SER . 4961 1 126 . GLY . 4961 1 127 . ALA . 4961 1 128 . ARG . 4961 1 129 . GLY . 4961 1 130 . SER . 4961 1 131 . HIS . 4961 1 132 . HIS . 4961 1 133 . HIS . 4961 1 134 . HIS . 4961 1 135 . HIS . 4961 1 136 . HIS . 4961 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 4961 1 . ASN 2 2 4961 1 . LEU 3 3 4961 1 . SER 4 4 4961 1 . LEU 5 5 4961 1 . SER 6 6 4961 1 . ASP 7 7 4961 1 . LEU 8 8 4961 1 . HIS 9 9 4961 1 . ARG 10 10 4961 1 . GLN 11 11 4961 1 . VAL 12 12 4961 1 . SER 13 13 4961 1 . ARG 14 14 4961 1 . LEU 15 15 4961 1 . VAL 16 16 4961 1 . GLN 17 17 4961 1 . GLN 18 18 4961 1 . GLU 19 19 4961 1 . SER 20 20 4961 1 . GLY 21 21 4961 1 . ASP 22 22 4961 1 . CYS 23 23 4961 1 . THR 24 24 4961 1 . GLY 25 25 4961 1 . LYS 26 26 4961 1 . LEU 27 27 4961 1 . ARG 28 28 4961 1 . GLY 29 29 4961 1 . ASN 30 30 4961 1 . VAL 31 31 4961 1 . ALA 32 32 4961 1 . ALA 33 33 4961 1 . ASN 34 34 4961 1 . LYS 35 35 4961 1 . GLU 36 36 4961 1 . THR 37 37 4961 1 . THR 38 38 4961 1 . PHE 39 39 4961 1 . GLN 40 40 4961 1 . GLY 41 41 4961 1 . LEU 42 42 4961 1 . THR 43 43 4961 1 . ILE 44 44 4961 1 . ALA 45 45 4961 1 . SER 46 46 4961 1 . GLY 47 47 4961 1 . ALA 48 48 4961 1 . ARG 49 49 4961 1 . GLU 50 50 4961 1 . SER 51 51 4961 1 . GLU 52 52 4961 1 . LYS 53 53 4961 1 . VAL 54 54 4961 1 . PHE 55 55 4961 1 . ALA 56 56 4961 1 . GLN 57 57 4961 1 . THR 58 58 4961 1 . VAL 59 59 4961 1 . LEU 60 60 4961 1 . SER 61 61 4961 1 . HIS 62 62 4961 1 . VAL 63 63 4961 1 . ALA 64 64 4961 1 . ASN 65 65 4961 1 . VAL 66 66 4961 1 . VAL 67 67 4961 1 . LEU 68 68 4961 1 . THR 69 69 4961 1 . GLN 70 70 4961 1 . GLU 71 71 4961 1 . ASP 72 72 4961 1 . THR 73 73 4961 1 . ALA 74 74 4961 1 . LYS 75 75 4961 1 . LEU 76 76 4961 1 . LEU 77 77 4961 1 . GLN 78 78 4961 1 . SER 79 79 4961 1 . THR 80 80 4961 1 . VAL 81 81 4961 1 . LYS 82 82 4961 1 . HIS 83 83 4961 1 . ASN 84 84 4961 1 . LEU 85 85 4961 1 . ASN 86 86 4961 1 . ASN 87 87 4961 1 . TYR 88 88 4961 1 . ASP 89 89 4961 1 . LEU 90 90 4961 1 . ARG 91 91 4961 1 . SER 92 92 4961 1 . VAL 93 93 4961 1 . GLY 94 94 4961 1 . ASN 95 95 4961 1 . GLY 96 96 4961 1 . ASN 97 97 4961 1 . SER 98 98 4961 1 . VAL 99 99 4961 1 . LEU 100 100 4961 1 . VAL 101 101 4961 1 . SER 102 102 4961 1 . LEU 103 103 4961 1 . ARG 104 104 4961 1 . SER 105 105 4961 1 . ASP 106 106 4961 1 . GLN 107 107 4961 1 . MET 108 108 4961 1 . THR 109 109 4961 1 . LEU 110 110 4961 1 . GLN 111 111 4961 1 . ASP 112 112 4961 1 . ALA 113 113 4961 1 . LYS 114 114 4961 1 . VAL 115 115 4961 1 . LEU 116 116 4961 1 . LEU 117 117 4961 1 . GLU 118 118 4961 1 . ALA 119 119 4961 1 . ALA 120 120 4961 1 . LEU 121 121 4961 1 . ARG 122 122 4961 1 . GLN 123 123 4961 1 . GLU 124 124 4961 1 . SER 125 125 4961 1 . GLY 126 126 4961 1 . ALA 127 127 4961 1 . ARG 128 128 4961 1 . GLY 129 129 4961 1 . SER 130 130 4961 1 . HIS 131 131 4961 1 . HIS 132 132 4961 1 . HIS 133 133 4961 1 . HIS 134 134 4961 1 . HIS 135 135 4961 1 . HIS 136 136 4961 1 stop_ save_ save_phosphotyrosine_peptide _Entity.Sf_category entity _Entity.Sf_framecode phosphotyrosine_peptide _Entity.Entry_ID 4961 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DEpYDDPF _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 DEXDDPF _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 7 _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 DEpYDDPF abbreviation 4961 2 DEpYDDPF common 4961 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 . ASP . 4961 2 2 . GLU . 4961 2 3 . PTR . 4961 2 4 . ASP . 4961 2 5 . ASP . 4961 2 6 . PRO . 4961 2 7 . PHE . 4961 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 . ASP 1 1 4961 2 . GLU 2 2 4961 2 . PTR 3 3 4961 2 . ASP 4 4 4961 2 . ASP 5 5 4961 2 . PRO 6 6 4961 2 . PHE 7 7 4961 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 4961 _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 $YopH . 632 organism . 'Yersinia pestis' 'Yersinia pestis' . . Bacteria . Yersinia pestis . . . . . . . . . . . . . . . . . . . . . 4961 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 4961 _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 $YopH . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4961 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 4961 _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 Jun 16 11:19:43 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 c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 4961 PTR c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4961 PTR DCWXELXMIBXGTH-QMMMGPOBSA-N InChIKey InChI 1.03 4961 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 4961 PTR N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 4961 PTR N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES CACTVS 3.341 4961 PTR O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O SMILES ACDLabs 10.04 4961 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 '(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4961 PTR O-phosphono-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 4961 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 . 4961 PTR CA . CA . . C . . S 0 . . . . no no . . . . 44.969 . 11.616 . -0.749 . -0.036 0.399 3.512 2 . 4961 PTR C . C . . C . . N 0 . . . . no no . . . . 44.978 . 13.010 . -1.358 . -0.148 -0.106 4.928 3 . 4961 PTR O . O . . O . . N 0 . . . . no no . . . . 43.891 . 13.514 . -1.708 . 0.833 -0.507 5.505 4 . 4961 PTR OXT . OXT . . O . . N 0 . . . . no yes . . . . 46.088 . 13.575 . -1.497 . -1.339 -0.110 5.546 5 . 4961 PTR CB . CB . . C . . N 0 . . . . no no . . . . 44.332 . 11.618 . 0.644 . -0.250 -0.760 2.538 6 . 4961 PTR CG . CG . . C . . N 0 . . . . yes no . . . . 44.885 . 12.640 . 1.620 . -0.138 -0.254 1.123 7 . 4961 PTR CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 45.913 . 12.302 . 2.506 . 1.089 -0.250 0.487 8 . 4961 PTR CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 44.319 . 13.921 . 1.716 . -1.264 0.198 0.461 9 . 4961 PTR CE1 . CE1 . . C . . N 0 . . . . yes no . . . . 46.364 . 13.214 . 3.480 . 1.194 0.212 -0.810 10 . 4961 PTR CE2 . CE2 . . C . . N 0 . . . . yes no . . . . 44.753 . 14.849 . 2.683 . -1.163 0.668 -0.834 11 . 4961 PTR CZ . CZ . . C . . N 0 . . . . yes no . . . . 45.772 . 14.487 . 3.562 . 0.067 0.673 -1.474 12 . 4961 PTR OH . OH . . O . . N 0 . . . . no no . . . . 46.216 . 15.385 . 4.594 . 0.168 1.129 -2.750 13 . 4961 PTR P . P . . P . . N 0 . . . . no no . . . . 45.382 . 15.884 . 5.757 . -0.065 -0.136 -3.717 14 . 4961 PTR O1P . O1P . . O . . N 0 . . . . no no . . . . 44.096 . 16.422 . 5.355 . -1.409 -0.705 -3.467 15 . 4961 PTR O2P . O2P . . O . . N 0 . . . . no no . . . . 46.274 . 16.938 . 6.218 . 0.040 0.334 -5.253 16 . 4961 PTR O3P . O3P . . O . . N 0 . . . . no no . . . . 45.279 . 14.830 . 6.778 . 1.053 -1.253 -3.419 17 . 4961 PTR H . H . . H . . N 0 . . . . no no . . . . 46.360 . 10.204 . -0.256 . 1.963 0.235 3.473 18 . 4961 PTR HN2 . HN2 . . H . . N 0 . . . . no yes . . . . 46.972 . 11.785 . -0.159 . 1.365 1.204 2.322 19 . 4961 PTR HA . HA . . H . . N 0 . . . . no no . . . . 44.360 . 10.939 . -1.392 . -0.793 1.164 3.339 20 . 4961 PTR HXT . HXT . . H . . N 0 . . . . no yes . . . . 46.093 . 14.445 . -1.877 . -1.411 -0.435 6.454 21 . 4961 PTR HB2 . HB2 . . H . . N 0 . . . . no no . . . . 43.226 . 11.735 . 0.556 . 0.506 -1.525 2.711 22 . 4961 PTR HB3 . HB3 . . H . . N 0 . . . . no no . . . . 44.388 . 10.597 . 1.089 . -1.241 -1.187 2.694 23 . 4961 PTR HD1 . HD1 . . H . . N 0 . . . . no no . . . . 46.374 . 11.302 . 2.435 . 1.966 -0.609 1.004 24 . 4961 PTR HD2 . HD2 . . H . . N 0 . . . . no no . . . . 43.515 . 14.204 . 1.015 . -2.222 0.194 0.959 25 . 4961 PTR HE1 . HE1 . . H . . N 0 . . . . no no . . . . 47.174 . 12.933 . 4.173 . 2.154 0.216 -1.306 26 . 4961 PTR HE2 . HE2 . . H . . N 0 . . . . no no . . . . 44.298 . 15.851 . 2.751 . -2.041 1.026 -1.349 27 . 4961 PTR HO2P . HO2P . . H . . N 0 . . . . no no . . . . 45.751 . 17.250 . 6.947 . -0.105 -0.451 -5.797 28 . 4961 PTR HO3P . HO3P . . H . . N 0 . . . . no no . . . . 44.756 . 15.142 . 7.507 . 1.911 -0.843 -3.593 29 . 4961 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 . 4961 PTR 2 . SING N H no N 2 . 4961 PTR 3 . SING N HN2 no N 3 . 4961 PTR 4 . SING CA C no N 4 . 4961 PTR 5 . SING CA CB no N 5 . 4961 PTR 6 . SING CA HA no N 6 . 4961 PTR 7 . DOUB C O no N 7 . 4961 PTR 8 . SING C OXT no N 8 . 4961 PTR 9 . SING OXT HXT no N 9 . 4961 PTR 10 . SING CB CG no N 10 . 4961 PTR 11 . SING CB HB2 no N 11 . 4961 PTR 12 . SING CB HB3 no N 12 . 4961 PTR 13 . DOUB CG CD1 yes N 13 . 4961 PTR 14 . SING CG CD2 yes N 14 . 4961 PTR 15 . SING CD1 CE1 yes N 15 . 4961 PTR 16 . SING CD1 HD1 no N 16 . 4961 PTR 17 . DOUB CD2 CE2 yes N 17 . 4961 PTR 18 . SING CD2 HD2 no N 18 . 4961 PTR 19 . DOUB CE1 CZ yes N 19 . 4961 PTR 20 . SING CE1 HE1 no N 20 . 4961 PTR 21 . SING CE2 CZ yes N 21 . 4961 PTR 22 . SING CE2 HE2 no N 22 . 4961 PTR 23 . SING CZ OH no N 23 . 4961 PTR 24 . SING OH P no N 24 . 4961 PTR 25 . DOUB P O1P no N 25 . 4961 PTR 26 . SING P O2P no N 26 . 4961 PTR 27 . SING P O3P no N 27 . 4961 PTR 28 . SING O2P HO2P no N 28 . 4961 PTR 29 . SING O3P HO3P no N 29 . 4961 PTR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4961 _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 'Yersinia outer protein H' '[U-13C; U-15N]' . . 1 $YopH . . . 0.6 0.9 mM . . . . 4961 1 2 DEpYDDPF . . . 2 $phosphotyrosine_peptide . . . 0.6 0.9 mM . . . . 4961 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond_set_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_set_1 _Sample_condition_list.Entry_ID 4961 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.2 n/a 4961 1 temperature 298 1 K 4961 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPIPE _Software.Sf_category software _Software.Sf_framecode NMRPIPE _Software.Entry_ID 4961 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . save_ save_NMRVIEW _Software.Sf_category software _Software.Sf_framecode NMRVIEW _Software.Entry_ID 4961 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 4961 _Software.ID 3 _Software.Name XEASY _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 4961 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4961 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4961 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AMX . 500 . . . 4961 1 2 NMR_spectrometer_2 Varian Inova . 800 . . . 4961 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 4961 _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 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4961 1 2 HN(CO)CA . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4961 1 3 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4961 1 4 HN(CA)CO . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4961 1 5 HNCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4961 1 6 HN(CA)HA . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4961 1 7 '(H)CCH TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4961 1 8 'HCCH TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4961 1 9 '13C NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4961 1 10 '15N NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 4961 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4961 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4961 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4961 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4961 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HN(CA)CO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4961 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4961 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HN(CA)HA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4961 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '(H)CCH TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4961 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name 'HCCH TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4961 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '13C NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 4961 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # 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 4961 _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 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 4961 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 4961 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 4961 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4961 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_set_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 . 4961 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 2 2 ASN CA C 13 52.825 0.059 . 1 . . . . . . . . 4961 1 2 . 1 1 2 2 ASN HA H 1 4.886 0.005 . 1 . . . . . . . . 4961 1 3 . 1 1 2 2 ASN CB C 13 39.382 0.017 . 1 . . . . . . . . 4961 1 4 . 1 1 2 2 ASN HB2 H 1 2.790 0.005 . 2 . . . . . . . . 4961 1 5 . 1 1 2 2 ASN HB3 H 1 2.718 0.005 . 2 . . . . . . . . 4961 1 6 . 1 1 2 2 ASN C C 13 173.853 0.000 . 1 . . . . . . . . 4961 1 7 . 1 1 3 3 LEU N N 15 124.523 0.038 . 1 . . . . . . . . 4961 1 8 . 1 1 3 3 LEU H H 1 8.537 0.013 . 1 . . . . . . . . 4961 1 9 . 1 1 3 3 LEU CA C 13 54.579 0.036 . 1 . . . . . . . . 4961 1 10 . 1 1 3 3 LEU HA H 1 4.610 0.020 . 1 . . . . . . . . 4961 1 11 . 1 1 3 3 LEU CB C 13 43.435 0.012 . 1 . . . . . . . . 4961 1 12 . 1 1 3 3 LEU HB2 H 1 1.752 0.004 . 2 . . . . . . . . 4961 1 13 . 1 1 3 3 LEU HB3 H 1 1.511 0.004 . 2 . . . . . . . . 4961 1 14 . 1 1 3 3 LEU CG C 13 26.926 0.000 . 1 . . . . . . . . 4961 1 15 . 1 1 3 3 LEU HG H 1 1.877 0.004 . 1 . . . . . . . . 4961 1 16 . 1 1 3 3 LEU CD1 C 13 26.521 0.000 . 2 . . . . . . . . 4961 1 17 . 1 1 3 3 LEU CD2 C 13 23.581 0.000 . 2 . . . . . . . . 4961 1 18 . 1 1 3 3 LEU HD11 H 1 0.972 0.000 . 1 . . . . . . . . 4961 1 19 . 1 1 3 3 LEU HD12 H 1 0.972 0.000 . 1 . . . . . . . . 4961 1 20 . 1 1 3 3 LEU HD13 H 1 0.972 0.000 . 1 . . . . . . . . 4961 1 21 . 1 1 3 3 LEU HD21 H 1 0.972 0.000 . 1 . . . . . . . . 4961 1 22 . 1 1 3 3 LEU HD22 H 1 0.972 0.000 . 1 . . . . . . . . 4961 1 23 . 1 1 3 3 LEU HD23 H 1 0.972 0.000 . 1 . . . . . . . . 4961 1 24 . 1 1 3 3 LEU C C 13 177.301 0.000 . 1 . . . . . . . . 4961 1 25 . 1 1 4 4 SER N N 15 121.636 0.162 . 1 . . . . . . . . 4961 1 26 . 1 1 4 4 SER H H 1 9.351 0.013 . 1 . . . . . . . . 4961 1 27 . 1 1 4 4 SER CA C 13 56.995 0.052 . 1 . . . . . . . . 4961 1 28 . 1 1 4 4 SER HA H 1 4.428 0.025 . 1 . . . . . . . . 4961 1 29 . 1 1 4 4 SER CB C 13 65.003 0.000 . 1 . . . . . . . . 4961 1 30 . 1 1 4 4 SER C C 13 173.215 0.000 . 1 . . . . . . . . 4961 1 31 . 1 1 5 5 LEU N N 15 123.087 0.179 . 1 . . . . . . . . 4961 1 32 . 1 1 5 5 LEU H H 1 8.937 0.011 . 1 . . . . . . . . 4961 1 33 . 1 1 5 5 LEU CA C 13 58.668 0.048 . 1 . . . . . . . . 4961 1 34 . 1 1 5 5 LEU HA H 1 3.452 0.013 . 1 . . . . . . . . 4961 1 35 . 1 1 5 5 LEU CB C 13 40.678 0.032 . 1 . . . . . . . . 4961 1 36 . 1 1 5 5 LEU HB2 H 1 1.779 0.004 . 2 . . . . . . . . 4961 1 37 . 1 1 5 5 LEU HB3 H 1 1.421 0.004 . 2 . . . . . . . . 4961 1 38 . 1 1 5 5 LEU CG C 13 27.433 0.000 . 1 . . . . . . . . 4961 1 39 . 1 1 5 5 LEU HG H 1 1.261 0.004 . 1 . . . . . . . . 4961 1 40 . 1 1 5 5 LEU HD11 H 1 0.785 0.000 . 2 . . . . . . . . 4961 1 41 . 1 1 5 5 LEU HD12 H 1 0.785 0.000 . 2 . . . . . . . . 4961 1 42 . 1 1 5 5 LEU HD13 H 1 0.785 0.000 . 2 . . . . . . . . 4961 1 43 . 1 1 5 5 LEU HD21 H 1 0.660 0.000 . 2 . . . . . . . . 4961 1 44 . 1 1 5 5 LEU HD22 H 1 0.660 0.000 . 2 . . . . . . . . 4961 1 45 . 1 1 5 5 LEU HD23 H 1 0.660 0.000 . 2 . . . . . . . . 4961 1 46 . 1 1 5 5 LEU CD1 C 13 25.507 0.000 . 2 . . . . . . . . 4961 1 47 . 1 1 5 5 LEU CD2 C 13 23.581 0.000 . 2 . . . . . . . . 4961 1 48 . 1 1 5 5 LEU C C 13 177.407 0.000 . 1 . . . . . . . . 4961 1 49 . 1 1 6 6 SER N N 15 111.981 0.167 . 1 . . . . . . . . 4961 1 50 . 1 1 6 6 SER H H 1 8.499 0.012 . 1 . . . . . . . . 4961 1 51 . 1 1 6 6 SER CA C 13 62.051 0.046 . 1 . . . . . . . . 4961 1 52 . 1 1 6 6 SER HA H 1 4.059 0.009 . 1 . . . . . . . . 4961 1 53 . 1 1 6 6 SER CB C 13 62.051 0.000 . 1 . . . . . . . . 4961 1 54 . 1 1 6 6 SER HB2 H 1 4.060 0.000 . 2 . . . . . . . . 4961 1 55 . 1 1 6 6 SER HB3 H 1 3.812 0.000 . 2 . . . . . . . . 4961 1 56 . 1 1 6 6 SER C C 13 176.960 0.000 . 1 . . . . . . . . 4961 1 57 . 1 1 7 7 ASP N N 15 124.174 0.120 . 1 . . . . . . . . 4961 1 58 . 1 1 7 7 ASP H H 1 8.120 0.005 . 1 . . . . . . . . 4961 1 59 . 1 1 7 7 ASP CA C 13 57.633 0.040 . 1 . . . . . . . . 4961 1 60 . 1 1 7 7 ASP HA H 1 4.613 0.010 . 1 . . . . . . . . 4961 1 61 . 1 1 7 7 ASP CB C 13 40.785 0.075 . 1 . . . . . . . . 4961 1 62 . 1 1 7 7 ASP HB2 H 1 2.873 0.005 . 2 . . . . . . . . 4961 1 63 . 1 1 7 7 ASP HB3 H 1 2.683 0.010 . 2 . . . . . . . . 4961 1 64 . 1 1 7 7 ASP C C 13 177.748 0.000 . 1 . . . . . . . . 4961 1 65 . 1 1 8 8 LEU N N 15 123.574 0.210 . 1 . . . . . . . . 4961 1 66 . 1 1 8 8 LEU H H 1 8.993 0.013 . 1 . . . . . . . . 4961 1 67 . 1 1 8 8 LEU CA C 13 58.358 0.048 . 1 . . . . . . . . 4961 1 68 . 1 1 8 8 LEU HA H 1 4.014 0.014 . 1 . . . . . . . . 4961 1 69 . 1 1 8 8 LEU CB C 13 41.404 0.117 . 1 . . . . . . . . 4961 1 70 . 1 1 8 8 LEU HB2 H 1 1.832 0.004 . 2 . . . . . . . . 4961 1 71 . 1 1 8 8 LEU HB3 H 1 1.502 0.004 . 2 . . . . . . . . 4961 1 72 . 1 1 8 8 LEU CG C 13 26.926 0.000 . 1 . . . . . . . . 4961 1 73 . 1 1 8 8 LEU HG H 1 1.573 0.004 . 1 . . . . . . . . 4961 1 74 . 1 1 8 8 LEU CD1 C 13 24.291 0.000 . 2 . . . . . . . . 4961 1 75 . 1 1 8 8 LEU HD11 H 1 0.830 0.000 . 1 . . . . . . . . 4961 1 76 . 1 1 8 8 LEU HD12 H 1 0.830 0.000 . 1 . . . . . . . . 4961 1 77 . 1 1 8 8 LEU HD13 H 1 0.830 0.000 . 1 . . . . . . . . 4961 1 78 . 1 1 8 8 LEU HD21 H 1 0.830 0.000 . 1 . . . . . . . . 4961 1 79 . 1 1 8 8 LEU HD22 H 1 0.830 0.000 . 1 . . . . . . . . 4961 1 80 . 1 1 8 8 LEU HD23 H 1 0.830 0.000 . 1 . . . . . . . . 4961 1 81 . 1 1 8 8 LEU C C 13 177.897 0.000 . 1 . . . . . . . . 4961 1 82 . 1 1 9 9 HIS N N 15 117.757 0.157 . 1 . . . . . . . . 4961 1 83 . 1 1 9 9 HIS H H 1 8.584 0.015 . 1 . . . . . . . . 4961 1 84 . 1 1 9 9 HIS CA C 13 61.358 0.043 . 1 . . . . . . . . 4961 1 85 . 1 1 9 9 HIS HA H 1 3.906 0.024 . 1 . . . . . . . . 4961 1 86 . 1 1 9 9 HIS CB C 13 30.848 0.031 . 1 . . . . . . . . 4961 1 87 . 1 1 9 9 HIS HB2 H 1 3.254 0.021 . 2 . . . . . . . . 4961 1 88 . 1 1 9 9 HIS HB3 H 1 2.922 0.004 . 2 . . . . . . . . 4961 1 89 . 1 1 9 9 HIS C C 13 177.152 0.000 . 1 . . . . . . . . 4961 1 90 . 1 1 10 10 ARG N N 15 124.410 0.120 . 1 . . . . . . . . 4961 1 91 . 1 1 10 10 ARG H H 1 8.769 0.015 . 1 . . . . . . . . 4961 1 92 . 1 1 10 10 ARG CA C 13 60.295 0.057 . 1 . . . . . . . . 4961 1 93 . 1 1 10 10 ARG HA H 1 3.909 0.008 . 1 . . . . . . . . 4961 1 94 . 1 1 10 10 ARG CB C 13 30.274 0.098 . 1 . . . . . . . . 4961 1 95 . 1 1 10 10 ARG HB2 H 1 2.222 0.000 . 2 . . . . . . . . 4961 1 96 . 1 1 10 10 ARG HB3 H 1 2.126 0.000 . 2 . . . . . . . . 4961 1 97 . 1 1 10 10 ARG CG C 13 28.244 0.000 . 1 . . . . . . . . 4961 1 98 . 1 1 10 10 ARG CD C 13 43.346 0.000 . 1 . . . . . . . . 4961 1 99 . 1 1 10 10 ARG C C 13 179.024 0.000 . 1 . . . . . . . . 4961 1 100 . 1 1 11 11 GLN N N 15 120.136 0.071 . 1 . . . . . . . . 4961 1 101 . 1 1 11 11 GLN H H 1 8.381 0.016 . 1 . . . . . . . . 4961 1 102 . 1 1 11 11 GLN CA C 13 61.381 0.045 . 1 . . . . . . . . 4961 1 103 . 1 1 11 11 GLN HA H 1 3.902 0.021 . 1 . . . . . . . . 4961 1 104 . 1 1 11 11 GLN CB C 13 27.729 0.000 . 1 . . . . . . . . 4961 1 105 . 1 1 11 11 GLN CG C 13 34.730 0.000 . 1 . . . . . . . . 4961 1 106 . 1 1 11 11 GLN C C 13 177.556 0.000 . 1 . . . . . . . . 4961 1 107 . 1 1 12 12 VAL N N 15 118.981 0.164 . 1 . . . . . . . . 4961 1 108 . 1 1 12 12 VAL H H 1 8.457 0.013 . 1 . . . . . . . . 4961 1 109 . 1 1 12 12 VAL CA C 13 67.232 0.043 . 1 . . . . . . . . 4961 1 110 . 1 1 12 12 VAL HA H 1 3.433 0.013 . 1 . . . . . . . . 4961 1 111 . 1 1 12 12 VAL CB C 13 32.148 0.049 . 1 . . . . . . . . 4961 1 112 . 1 1 12 12 VAL HB H 1 2.103 0.004 . 1 . . . . . . . . 4961 1 113 . 1 1 12 12 VAL HG11 H 1 1.246 0.004 . 2 . . . . . . . . 4961 1 114 . 1 1 12 12 VAL HG12 H 1 1.246 0.004 . 2 . . . . . . . . 4961 1 115 . 1 1 12 12 VAL HG13 H 1 1.246 0.004 . 2 . . . . . . . . 4961 1 116 . 1 1 12 12 VAL HG21 H 1 1.005 0.004 . 2 . . . . . . . . 4961 1 117 . 1 1 12 12 VAL HG22 H 1 1.005 0.004 . 2 . . . . . . . . 4961 1 118 . 1 1 12 12 VAL HG23 H 1 1.005 0.004 . 2 . . . . . . . . 4961 1 119 . 1 1 12 12 VAL CG1 C 13 24.189 0.000 . 2 . . . . . . . . 4961 1 120 . 1 1 12 12 VAL CG2 C 13 22.365 0.000 . 2 . . . . . . . . 4961 1 121 . 1 1 12 12 VAL C C 13 176.811 0.000 . 1 . . . . . . . . 4961 1 122 . 1 1 13 13 SER N N 15 114.391 0.162 . 1 . . . . . . . . 4961 1 123 . 1 1 13 13 SER H H 1 8.651 0.014 . 1 . . . . . . . . 4961 1 124 . 1 1 13 13 SER CA C 13 62.872 0.053 . 1 . . . . . . . . 4961 1 125 . 1 1 13 13 SER HA H 1 4.120 0.521 . 1 . . . . . . . . 4961 1 126 . 1 1 13 13 SER C C 13 175.556 0.000 . 1 . . . . . . . . 4961 1 127 . 1 1 14 14 ARG N N 15 123.829 0.178 . 1 . . . . . . . . 4961 1 128 . 1 1 14 14 ARG H H 1 7.746 0.015 . 1 . . . . . . . . 4961 1 129 . 1 1 14 14 ARG CA C 13 57.678 0.105 . 1 . . . . . . . . 4961 1 130 . 1 1 14 14 ARG HA H 1 4.202 0.074 . 1 . . . . . . . . 4961 1 131 . 1 1 14 14 ARG CB C 13 29.322 0.000 . 1 . . . . . . . . 4961 1 132 . 1 1 14 14 ARG C C 13 176.960 0.000 . 1 . . . . . . . . 4961 1 133 . 1 1 15 15 LEU N N 15 120.003 0.192 . 1 . . . . . . . . 4961 1 134 . 1 1 15 15 LEU H H 1 7.626 0.012 . 1 . . . . . . . . 4961 1 135 . 1 1 15 15 LEU CA C 13 57.845 0.085 . 1 . . . . . . . . 4961 1 136 . 1 1 15 15 LEU HA H 1 4.010 0.013 . 1 . . . . . . . . 4961 1 137 . 1 1 15 15 LEU CB C 13 42.625 0.113 . 1 . . . . . . . . 4961 1 138 . 1 1 15 15 LEU CG C 13 26.723 0.000 . 1 . . . . . . . . 4961 1 139 . 1 1 15 15 LEU HG H 1 1.663 0.004 . 1 . . . . . . . . 4961 1 140 . 1 1 15 15 LEU CD1 C 13 22.973 0.000 . 2 . . . . . . . . 4961 1 141 . 1 1 15 15 LEU HD11 H 1 1.401 0.000 . 1 . . . . . . . . 4961 1 142 . 1 1 15 15 LEU HD12 H 1 1.401 0.000 . 1 . . . . . . . . 4961 1 143 . 1 1 15 15 LEU HD13 H 1 1.401 0.000 . 1 . . . . . . . . 4961 1 144 . 1 1 15 15 LEU HD21 H 1 1.401 0.000 . 1 . . . . . . . . 4961 1 145 . 1 1 15 15 LEU HD22 H 1 1.401 0.000 . 1 . . . . . . . . 4961 1 146 . 1 1 15 15 LEU HD23 H 1 1.401 0.000 . 1 . . . . . . . . 4961 1 147 . 1 1 15 15 LEU C C 13 177.686 0.000 . 1 . . . . . . . . 4961 1 148 . 1 1 16 16 VAL N N 15 120.178 0.156 . 1 . . . . . . . . 4961 1 149 . 1 1 16 16 VAL H H 1 8.270 0.014 . 1 . . . . . . . . 4961 1 150 . 1 1 16 16 VAL CA C 13 66.385 0.124 . 1 . . . . . . . . 4961 1 151 . 1 1 16 16 VAL HA H 1 3.420 0.006 . 1 . . . . . . . . 4961 1 152 . 1 1 16 16 VAL CB C 13 31.096 0.000 . 1 . . . . . . . . 4961 1 153 . 1 1 16 16 VAL HB H 1 2.121 0.000 . 1 . . . . . . . . 4961 1 154 . 1 1 16 16 VAL HG11 H 1 0.869 0.000 . 1 . . . . . . . . 4961 1 155 . 1 1 16 16 VAL HG12 H 1 0.869 0.000 . 1 . . . . . . . . 4961 1 156 . 1 1 16 16 VAL HG13 H 1 0.869 0.000 . 1 . . . . . . . . 4961 1 157 . 1 1 16 16 VAL HG21 H 1 0.869 0.000 . 1 . . . . . . . . 4961 1 158 . 1 1 16 16 VAL HG22 H 1 0.869 0.000 . 1 . . . . . . . . 4961 1 159 . 1 1 16 16 VAL HG23 H 1 0.869 0.000 . 1 . . . . . . . . 4961 1 160 . 1 1 16 16 VAL C C 13 177.641 0.000 . 1 . . . . . . . . 4961 1 161 . 1 1 17 17 GLN N N 15 120.448 0.151 . 1 . . . . . . . . 4961 1 162 . 1 1 17 17 GLN H H 1 7.764 0.010 . 1 . . . . . . . . 4961 1 163 . 1 1 17 17 GLN CA C 13 58.157 0.059 . 1 . . . . . . . . 4961 1 164 . 1 1 17 17 GLN HA H 1 4.131 0.010 . 1 . . . . . . . . 4961 1 165 . 1 1 17 17 GLN CB C 13 28.559 0.090 . 1 . . . . . . . . 4961 1 166 . 1 1 17 17 GLN CG C 13 34.021 0.000 . 1 . . . . . . . . 4961 1 167 . 1 1 17 17 GLN HG2 H 1 2.568 0.004 . 1 . . . . . . . . 4961 1 168 . 1 1 17 17 GLN HG3 H 1 2.452 0.004 . 1 . . . . . . . . 4961 1 169 . 1 1 17 17 GLN C C 13 176.811 0.000 . 1 . . . . . . . . 4961 1 170 . 1 1 18 18 GLN N N 15 117.847 0.173 . 1 . . . . . . . . 4961 1 171 . 1 1 18 18 GLN H H 1 7.687 0.016 . 1 . . . . . . . . 4961 1 172 . 1 1 18 18 GLN CA C 13 56.068 0.047 . 1 . . . . . . . . 4961 1 173 . 1 1 18 18 GLN HA H 1 4.355 0.011 . 1 . . . . . . . . 4961 1 174 . 1 1 18 18 GLN CB C 13 29.132 0.024 . 1 . . . . . . . . 4961 1 175 . 1 1 18 18 GLN CG C 13 33.920 0.000 . 1 . . . . . . . . 4961 1 176 . 1 1 18 18 GLN HG2 H 1 2.496 0.004 . 1 . . . . . . . . 4961 1 177 . 1 1 18 18 GLN HG3 H 1 2.362 0.004 . 1 . . . . . . . . 4961 1 178 . 1 1 18 18 GLN C C 13 174.790 0.000 . 1 . . . . . . . . 4961 1 179 . 1 1 19 19 GLU N N 15 115.357 0.170 . 1 . . . . . . . . 4961 1 180 . 1 1 19 19 GLU H H 1 7.929 0.016 . 1 . . . . . . . . 4961 1 181 . 1 1 19 19 GLU CA C 13 56.205 0.070 . 1 . . . . . . . . 4961 1 182 . 1 1 19 19 GLU HA H 1 4.520 0.025 . 1 . . . . . . . . 4961 1 183 . 1 1 19 19 GLU CB C 13 27.432 0.102 . 1 . . . . . . . . 4961 1 184 . 1 1 19 19 GLU HB2 H 1 2.291 0.004 . 2 . . . . . . . . 4961 1 185 . 1 1 19 19 GLU HB3 H 1 2.137 0.050 . 2 . . . . . . . . 4961 1 186 . 1 1 19 19 GLU CG C 13 35.541 0.000 . 1 . . . . . . . . 4961 1 187 . 1 1 19 19 GLU C C 13 175.577 0.000 . 1 . . . . . . . . 4961 1 188 . 1 1 20 20 SER N N 15 114.235 0.125 . 1 . . . . . . . . 4961 1 189 . 1 1 20 20 SER H H 1 7.766 0.014 . 1 . . . . . . . . 4961 1 190 . 1 1 20 20 SER CA C 13 57.712 0.067 . 1 . . . . . . . . 4961 1 191 . 1 1 20 20 SER HA H 1 4.812 0.006 . 1 . . . . . . . . 4961 1 192 . 1 1 20 20 SER CB C 13 63.507 0.000 . 1 . . . . . . . . 4961 1 193 . 1 1 20 20 SER HB2 H 1 4.044 0.006 . 2 . . . . . . . . 4961 1 194 . 1 1 20 20 SER HB3 H 1 3.818 0.012 . 2 . . . . . . . . 4961 1 195 . 1 1 20 20 SER C C 13 174.960 0.000 . 1 . . . . . . . . 4961 1 196 . 1 1 21 21 GLY N N 15 110.546 0.194 . 1 . . . . . . . . 4961 1 197 . 1 1 21 21 GLY H H 1 9.032 0.011 . 1 . . . . . . . . 4961 1 198 . 1 1 21 21 GLY CA C 13 47.381 0.038 . 1 . . . . . . . . 4961 1 199 . 1 1 21 21 GLY C C 13 172.704 0.000 . 1 . . . . . . . . 4961 1 200 . 1 1 22 22 ASP N N 15 117.566 0.146 . 1 . . . . . . . . 4961 1 201 . 1 1 22 22 ASP H H 1 8.408 0.007 . 1 . . . . . . . . 4961 1 202 . 1 1 22 22 ASP CA C 13 54.535 0.043 . 1 . . . . . . . . 4961 1 203 . 1 1 22 22 ASP HA H 1 4.834 0.015 . 1 . . . . . . . . 4961 1 204 . 1 1 22 22 ASP CB C 13 41.044 0.029 . 1 . . . . . . . . 4961 1 205 . 1 1 22 22 ASP HB2 H 1 2.916 0.004 . 2 . . . . . . . . 4961 1 206 . 1 1 22 22 ASP HB3 H 1 2.669 0.004 . 2 . . . . . . . . 4961 1 207 . 1 1 22 22 ASP C C 13 175.939 0.000 . 1 . . . . . . . . 4961 1 208 . 1 1 23 23 CYS N N 15 118.671 0.082 . 1 . . . . . . . . 4961 1 209 . 1 1 23 23 CYS H H 1 7.551 0.015 . 1 . . . . . . . . 4961 1 210 . 1 1 23 23 CYS CA C 13 58.967 0.041 . 1 . . . . . . . . 4961 1 211 . 1 1 23 23 CYS HA H 1 4.744 0.013 . 1 . . . . . . . . 4961 1 212 . 1 1 23 23 CYS CB C 13 28.456 0.010 . 1 . . . . . . . . 4961 1 213 . 1 1 23 23 CYS HB2 H 1 3.046 0.009 . 2 . . . . . . . . 4961 1 214 . 1 1 23 23 CYS HB3 H 1 2.894 0.009 . 2 . . . . . . . . 4961 1 215 . 1 1 23 23 CYS C C 13 174.790 0.000 . 1 . . . . . . . . 4961 1 216 . 1 1 24 24 THR N N 15 115.052 0.277 . 1 . . . . . . . . 4961 1 217 . 1 1 24 24 THR H H 1 9.227 0.010 . 1 . . . . . . . . 4961 1 218 . 1 1 24 24 THR CA C 13 61.014 0.048 . 1 . . . . . . . . 4961 1 219 . 1 1 24 24 THR HA H 1 4.666 0.012 . 1 . . . . . . . . 4961 1 220 . 1 1 24 24 THR CB C 13 68.422 0.000 . 1 . . . . . . . . 4961 1 221 . 1 1 24 24 THR HB H 1 4.484 0.012 . 1 . . . . . . . . 4961 1 222 . 1 1 24 24 THR HG21 H 1 1.305 0.000 . 1 . . . . . . . . 4961 1 223 . 1 1 24 24 THR HG22 H 1 1.305 0.000 . 1 . . . . . . . . 4961 1 224 . 1 1 24 24 THR HG23 H 1 1.305 0.000 . 1 . . . . . . . . 4961 1 225 . 1 1 24 24 THR CG2 C 13 25.102 0.000 . 1 . . . . . . . . 4961 1 226 . 1 1 24 24 THR C C 13 174.215 0.000 . 1 . . . . . . . . 4961 1 227 . 1 1 25 25 GLY N N 15 106.397 0.191 . 1 . . . . . . . . 4961 1 228 . 1 1 25 25 GLY H H 1 7.969 0.014 . 1 . . . . . . . . 4961 1 229 . 1 1 25 25 GLY CA C 13 43.430 0.041 . 1 . . . . . . . . 4961 1 230 . 1 1 25 25 GLY C C 13 170.853 0.000 . 1 . . . . . . . . 4961 1 231 . 1 1 26 26 LYS N N 15 119.241 0.051 . 1 . . . . . . . . 4961 1 232 . 1 1 26 26 LYS H H 1 8.157 0.020 . 1 . . . . . . . . 4961 1 233 . 1 1 26 26 LYS CA C 13 54.161 0.043 . 1 . . . . . . . . 4961 1 234 . 1 1 26 26 LYS HA H 1 4.509 0.012 . 1 . . . . . . . . 4961 1 235 . 1 1 26 26 LYS CB C 13 34.450 0.000 . 1 . . . . . . . . 4961 1 236 . 1 1 26 26 LYS C C 13 174.236 0.000 . 1 . . . . . . . . 4961 1 237 . 1 1 27 27 LEU N N 15 124.986 0.169 . 1 . . . . . . . . 4961 1 238 . 1 1 27 27 LEU H H 1 8.412 0.012 . 1 . . . . . . . . 4961 1 239 . 1 1 27 27 LEU CA C 13 54.403 0.108 . 1 . . . . . . . . 4961 1 240 . 1 1 27 27 LEU HA H 1 5.279 0.006 . 1 . . . . . . . . 4961 1 241 . 1 1 27 27 LEU CB C 13 46.344 0.143 . 1 . . . . . . . . 4961 1 242 . 1 1 27 27 LEU CG C 13 27.027 0.000 . 1 . . . . . . . . 4961 1 243 . 1 1 27 27 LEU HG H 1 1.612 0.004 . 1 . . . . . . . . 4961 1 244 . 1 1 27 27 LEU HD11 H 1 0.868 0.000 . 2 . . . . . . . . 4961 1 245 . 1 1 27 27 LEU HD12 H 1 0.868 0.000 . 2 . . . . . . . . 4961 1 246 . 1 1 27 27 LEU HD13 H 1 0.868 0.000 . 2 . . . . . . . . 4961 1 247 . 1 1 27 27 LEU HD21 H 1 1.020 0.000 . 2 . . . . . . . . 4961 1 248 . 1 1 27 27 LEU HD22 H 1 1.020 0.000 . 2 . . . . . . . . 4961 1 249 . 1 1 27 27 LEU HD23 H 1 1.020 0.000 . 2 . . . . . . . . 4961 1 250 . 1 1 27 27 LEU CD1 C 13 23.683 0.000 . 2 . . . . . . . . 4961 1 251 . 1 1 27 27 LEU C C 13 173.257 0.000 . 1 . . . . . . . . 4961 1 252 . 1 1 28 28 ARG N N 15 128.128 0.061 . 1 . . . . . . . . 4961 1 253 . 1 1 28 28 ARG H H 1 7.952 0.014 . 1 . . . . . . . . 4961 1 254 . 1 1 28 28 ARG CA C 13 58.124 0.068 . 1 . . . . . . . . 4961 1 255 . 1 1 28 28 ARG HA H 1 4.152 0.006 . 1 . . . . . . . . 4961 1 256 . 1 1 28 28 ARG CB C 13 29.207 0.000 . 1 . . . . . . . . 4961 1 257 . 1 1 28 28 ARG CG C 13 28.649 0.000 . 1 . . . . . . . . 4961 1 258 . 1 1 28 28 ARG CD C 13 42.839 0.000 . 1 . . . . . . . . 4961 1 259 . 1 1 28 28 ARG C C 13 174.683 0.000 . 1 . . . . . . . . 4961 1 260 . 1 1 29 29 GLY N N 15 120.435 0.172 . 1 . . . . . . . . 4961 1 261 . 1 1 29 29 GLY H H 1 9.274 0.011 . 1 . . . . . . . . 4961 1 262 . 1 1 29 29 GLY CA C 13 47.184 0.034 . 1 . . . . . . . . 4961 1 263 . 1 1 29 29 GLY C C 13 172.726 0.000 . 1 . . . . . . . . 4961 1 264 . 1 1 30 30 ASN N N 15 120.621 0.069 . 1 . . . . . . . . 4961 1 265 . 1 1 30 30 ASN H H 1 7.635 0.011 . 1 . . . . . . . . 4961 1 266 . 1 1 30 30 ASN CA C 13 52.087 0.039 . 1 . . . . . . . . 4961 1 267 . 1 1 30 30 ASN HA H 1 5.272 0.007 . 1 . . . . . . . . 4961 1 268 . 1 1 30 30 ASN CB C 13 42.355 0.000 . 1 . . . . . . . . 4961 1 269 . 1 1 30 30 ASN HB2 H 1 2.914 0.000 . 2 . . . . . . . . 4961 1 270 . 1 1 30 30 ASN HB3 H 1 2.271 0.000 . 2 . . . . . . . . 4961 1 271 . 1 1 30 30 ASN C C 13 173.151 0.000 . 1 . . . . . . . . 4961 1 272 . 1 1 31 31 VAL N N 15 121.874 0.174 . 1 . . . . . . . . 4961 1 273 . 1 1 31 31 VAL H H 1 9.125 0.013 . 1 . . . . . . . . 4961 1 274 . 1 1 31 31 VAL CA C 13 61.286 0.040 . 1 . . . . . . . . 4961 1 275 . 1 1 31 31 VAL HA H 1 4.827 0.012 . 1 . . . . . . . . 4961 1 276 . 1 1 31 31 VAL CB C 13 32.772 0.032 . 1 . . . . . . . . 4961 1 277 . 1 1 31 31 VAL HB H 1 2.014 0.004 . 1 . . . . . . . . 4961 1 278 . 1 1 31 31 VAL HG11 H 1 1.148 0.004 . 2 . . . . . . . . 4961 1 279 . 1 1 31 31 VAL HG12 H 1 1.148 0.004 . 2 . . . . . . . . 4961 1 280 . 1 1 31 31 VAL HG13 H 1 1.148 0.004 . 2 . . . . . . . . 4961 1 281 . 1 1 31 31 VAL HG21 H 1 0.773 0.004 . 2 . . . . . . . . 4961 1 282 . 1 1 31 31 VAL HG22 H 1 0.773 0.004 . 2 . . . . . . . . 4961 1 283 . 1 1 31 31 VAL HG23 H 1 0.773 0.004 . 2 . . . . . . . . 4961 1 284 . 1 1 31 31 VAL CG1 C 13 24.493 0.000 . 2 . . . . . . . . 4961 1 285 . 1 1 31 31 VAL CG2 C 13 23.480 0.000 . 2 . . . . . . . . 4961 1 286 . 1 1 31 31 VAL C C 13 173.853 0.000 . 1 . . . . . . . . 4961 1 287 . 1 1 32 32 ALA N N 15 126.952 0.175 . 1 . . . . . . . . 4961 1 288 . 1 1 32 32 ALA H H 1 8.836 0.015 . 1 . . . . . . . . 4961 1 289 . 1 1 32 32 ALA CA C 13 49.984 0.090 . 1 . . . . . . . . 4961 1 290 . 1 1 32 32 ALA HA H 1 4.381 0.008 . 1 . . . . . . . . 4961 1 291 . 1 1 32 32 ALA HB1 H 1 0.684 0.004 . 1 . . . . . . . . 4961 1 292 . 1 1 32 32 ALA HB2 H 1 0.684 0.004 . 1 . . . . . . . . 4961 1 293 . 1 1 32 32 ALA HB3 H 1 0.684 0.004 . 1 . . . . . . . . 4961 1 294 . 1 1 32 32 ALA CB C 13 22.785 0.087 . 1 . . . . . . . . 4961 1 295 . 1 1 32 32 ALA C C 13 174.300 0.000 . 1 . . . . . . . . 4961 1 296 . 1 1 33 33 ALA N N 15 121.723 0.176 . 1 . . . . . . . . 4961 1 297 . 1 1 33 33 ALA H H 1 8.610 0.013 . 1 . . . . . . . . 4961 1 298 . 1 1 33 33 ALA CA C 13 50.509 0.100 . 1 . . . . . . . . 4961 1 299 . 1 1 33 33 ALA HA H 1 4.515 0.012 . 1 . . . . . . . . 4961 1 300 . 1 1 33 33 ALA HB1 H 1 1.145 0.004 . 1 . . . . . . . . 4961 1 301 . 1 1 33 33 ALA HB2 H 1 1.145 0.004 . 1 . . . . . . . . 4961 1 302 . 1 1 33 33 ALA HB3 H 1 1.145 0.004 . 1 . . . . . . . . 4961 1 303 . 1 1 33 33 ALA CB C 13 20.028 0.107 . 1 . . . . . . . . 4961 1 304 . 1 1 33 33 ALA C C 13 176.449 0.000 . 1 . . . . . . . . 4961 1 305 . 1 1 34 34 ASN N N 15 120.667 0.165 . 1 . . . . . . . . 4961 1 306 . 1 1 34 34 ASN H H 1 8.933 0.014 . 1 . . . . . . . . 4961 1 307 . 1 1 34 34 ASN CA C 13 52.300 0.043 . 1 . . . . . . . . 4961 1 308 . 1 1 34 34 ASN HA H 1 4.193 0.420 . 1 . . . . . . . . 4961 1 309 . 1 1 34 34 ASN CB C 13 37.190 0.176 . 1 . . . . . . . . 4961 1 310 . 1 1 34 34 ASN HB2 H 1 2.983 0.332 . 2 . . . . . . . . 4961 1 311 . 1 1 34 34 ASN HB3 H 1 2.806 0.384 . 2 . . . . . . . . 4961 1 312 . 1 1 34 34 ASN C C 13 174.361 0.000 . 1 . . . . . . . . 4961 1 313 . 1 1 35 35 LYS N N 15 126.437 0.058 . 1 . . . . . . . . 4961 1 314 . 1 1 35 35 LYS H H 1 8.509 0.012 . 1 . . . . . . . . 4961 1 315 . 1 1 35 35 LYS CA C 13 55.421 0.045 . 1 . . . . . . . . 4961 1 316 . 1 1 35 35 LYS HA H 1 4.568 0.019 . 1 . . . . . . . . 4961 1 317 . 1 1 35 35 LYS CB C 13 31.672 0.000 . 1 . . . . . . . . 4961 1 318 . 1 1 35 35 LYS CG C 13 25.112 0.000 . 1 . . . . . . . . 4961 1 319 . 1 1 35 35 LYS CD C 13 28.501 0.000 . 1 . . . . . . . . 4961 1 320 . 1 1 36 36 GLU N N 15 120.072 0.000 . 1 . . . . . . . . 4961 1 321 . 1 1 36 36 GLU H H 1 8.171 0.004 . 1 . . . . . . . . 4961 1 322 . 1 1 36 36 GLU CA C 13 58.063 0.037 . 1 . . . . . . . . 4961 1 323 . 1 1 36 36 GLU HA H 1 4.299 0.035 . 1 . . . . . . . . 4961 1 324 . 1 1 36 36 GLU CB C 13 31.479 0.211 . 1 . . . . . . . . 4961 1 325 . 1 1 36 36 GLU CG C 13 36.960 0.000 . 1 . . . . . . . . 4961 1 326 . 1 1 36 36 GLU C C 13 175.726 0.000 . 1 . . . . . . . . 4961 1 327 . 1 1 37 37 THR N N 15 112.018 0.184 . 1 . . . . . . . . 4961 1 328 . 1 1 37 37 THR H H 1 7.422 0.015 . 1 . . . . . . . . 4961 1 329 . 1 1 37 37 THR CA C 13 59.521 0.042 . 1 . . . . . . . . 4961 1 330 . 1 1 37 37 THR HA H 1 4.697 0.017 . 1 . . . . . . . . 4961 1 331 . 1 1 37 37 THR CB C 13 70.849 0.137 . 1 . . . . . . . . 4961 1 332 . 1 1 37 37 THR HB H 1 4.614 0.048 . 1 . . . . . . . . 4961 1 333 . 1 1 37 37 THR HG21 H 1 1.198 0.004 . 1 . . . . . . . . 4961 1 334 . 1 1 37 37 THR HG22 H 1 1.198 0.004 . 1 . . . . . . . . 4961 1 335 . 1 1 37 37 THR HG23 H 1 1.198 0.004 . 1 . . . . . . . . 4961 1 336 . 1 1 37 37 THR CG2 C 13 22.061 0.000 . 1 . . . . . . . . 4961 1 337 . 1 1 37 37 THR C C 13 172.896 0.000 . 1 . . . . . . . . 4961 1 338 . 1 1 38 38 THR N N 15 112.676 0.024 . 1 . . . . . . . . 4961 1 339 . 1 1 38 38 THR H H 1 8.089 0.020 . 1 . . . . . . . . 4961 1 340 . 1 1 38 38 THR CA C 13 60.263 0.050 . 1 . . . . . . . . 4961 1 341 . 1 1 38 38 THR HA H 1 4.574 0.024 . 1 . . . . . . . . 4961 1 342 . 1 1 38 38 THR CB C 13 71.422 0.000 . 1 . . . . . . . . 4961 1 343 . 1 1 38 38 THR HB H 1 4.420 0.096 . 1 . . . . . . . . 4961 1 344 . 1 1 38 38 THR HG21 H 1 1.206 0.000 . 1 . . . . . . . . 4961 1 345 . 1 1 38 38 THR HG22 H 1 1.206 0.000 . 1 . . . . . . . . 4961 1 346 . 1 1 38 38 THR HG23 H 1 1.206 0.000 . 1 . . . . . . . . 4961 1 347 . 1 1 38 38 THR CG2 C 13 22.061 0.000 . 1 . . . . . . . . 4961 1 348 . 1 1 38 38 THR C C 13 174.449 0.000 . 1 . . . . . . . . 4961 1 349 . 1 1 39 39 PHE N N 15 120.929 0.173 . 1 . . . . . . . . 4961 1 350 . 1 1 39 39 PHE H H 1 9.034 0.014 . 1 . . . . . . . . 4961 1 351 . 1 1 39 39 PHE CA C 13 59.964 0.059 . 1 . . . . . . . . 4961 1 352 . 1 1 39 39 PHE HA H 1 3.921 0.011 . 1 . . . . . . . . 4961 1 353 . 1 1 39 39 PHE CB C 13 38.250 0.073 . 1 . . . . . . . . 4961 1 354 . 1 1 39 39 PHE HB2 H 1 2.822 0.005 . 2 . . . . . . . . 4961 1 355 . 1 1 39 39 PHE HB3 H 1 2.740 0.004 . 2 . . . . . . . . 4961 1 356 . 1 1 39 39 PHE C C 13 174.598 0.000 . 1 . . . . . . . . 4961 1 357 . 1 1 40 40 GLN N N 15 128.390 0.171 . 1 . . . . . . . . 4961 1 358 . 1 1 40 40 GLN H H 1 8.071 0.014 . 1 . . . . . . . . 4961 1 359 . 1 1 40 40 GLN CA C 13 54.064 0.141 . 1 . . . . . . . . 4961 1 360 . 1 1 40 40 GLN HA H 1 4.212 0.018 . 1 . . . . . . . . 4961 1 361 . 1 1 40 40 GLN CB C 13 32.099 0.000 . 1 . . . . . . . . 4961 1 362 . 1 1 40 40 GLN HG2 H 1 2.286 0.000 . 1 . . . . . . . . 4961 1 363 . 1 1 40 40 GLN HG3 H 1 2.171 0.000 . 1 . . . . . . . . 4961 1 364 . 1 1 41 41 GLY N N 15 118.340 0.193 . 1 . . . . . . . . 4961 1 365 . 1 1 41 41 GLY H H 1 7.931 0.014 . 1 . . . . . . . . 4961 1 366 . 1 1 41 41 GLY CA C 13 46.885 0.147 . 1 . . . . . . . . 4961 1 367 . 1 1 41 41 GLY HA2 H 1 3.579 0.000 . 1 . . . . . . . . 4961 1 368 . 1 1 41 41 GLY HA3 H 1 3.413 0.000 . 1 . . . . . . . . 4961 1 369 . 1 1 41 41 GLY C C 13 174.109 0.000 . 1 . . . . . . . . 4961 1 370 . 1 1 42 42 LEU N N 15 118.307 0.192 . 1 . . . . . . . . 4961 1 371 . 1 1 42 42 LEU H H 1 7.912 0.009 . 1 . . . . . . . . 4961 1 372 . 1 1 42 42 LEU CA C 13 54.147 0.054 . 1 . . . . . . . . 4961 1 373 . 1 1 42 42 LEU HA H 1 5.105 1.641 . 1 . . . . . . . . 4961 1 374 . 1 1 42 42 LEU CB C 13 42.186 0.045 . 1 . . . . . . . . 4961 1 375 . 1 1 42 42 LEU HB2 H 1 1.386 0.004 . 2 . . . . . . . . 4961 1 376 . 1 1 42 42 LEU HB3 H 1 1.305 0.004 . 2 . . . . . . . . 4961 1 377 . 1 1 42 42 LEU CG C 13 26.622 0.000 . 1 . . . . . . . . 4961 1 378 . 1 1 42 42 LEU HG H 1 1.139 0.004 . 1 . . . . . . . . 4961 1 379 . 1 1 42 42 LEU CD1 C 13 25.102 0.000 . 2 . . . . . . . . 4961 1 380 . 1 1 42 42 LEU CD2 C 13 20.338 0.000 . 2 . . . . . . . . 4961 1 381 . 1 1 42 42 LEU HD11 H 1 0.779 0.000 . 1 . . . . . . . . 4961 1 382 . 1 1 42 42 LEU HD12 H 1 0.779 0.000 . 1 . . . . . . . . 4961 1 383 . 1 1 42 42 LEU HD13 H 1 0.779 0.000 . 1 . . . . . . . . 4961 1 384 . 1 1 42 42 LEU HD21 H 1 0.779 0.000 . 1 . . . . . . . . 4961 1 385 . 1 1 42 42 LEU HD22 H 1 0.779 0.000 . 1 . . . . . . . . 4961 1 386 . 1 1 42 42 LEU HD23 H 1 0.779 0.000 . 1 . . . . . . . . 4961 1 387 . 1 1 42 42 LEU C C 13 177.003 0.000 . 1 . . . . . . . . 4961 1 388 . 1 1 43 43 THR N N 15 111.478 0.143 . 1 . . . . . . . . 4961 1 389 . 1 1 43 43 THR H H 1 8.060 0.013 . 1 . . . . . . . . 4961 1 390 . 1 1 43 43 THR CA C 13 59.513 0.046 . 1 . . . . . . . . 4961 1 391 . 1 1 43 43 THR HA H 1 4.829 0.013 . 1 . . . . . . . . 4961 1 392 . 1 1 43 43 THR CB C 13 72.435 0.000 . 1 . . . . . . . . 4961 1 393 . 1 1 43 43 THR HB H 1 4.536 0.000 . 1 . . . . . . . . 4961 1 394 . 1 1 43 43 THR HG21 H 1 1.181 0.000 . 1 . . . . . . . . 4961 1 395 . 1 1 43 43 THR HG22 H 1 1.181 0.000 . 1 . . . . . . . . 4961 1 396 . 1 1 43 43 THR HG23 H 1 1.181 0.000 . 1 . . . . . . . . 4961 1 397 . 1 1 43 43 THR CG2 C 13 21.012 0.000 . 1 . . . . . . . . 4961 1 398 . 1 1 43 43 THR C C 13 178.046 0.000 . 1 . . . . . . . . 4961 1 399 . 1 1 44 44 ILE N N 15 125.935 0.108 . 1 . . . . . . . . 4961 1 400 . 1 1 44 44 ILE H H 1 9.860 0.015 . 1 . . . . . . . . 4961 1 401 . 1 1 44 44 ILE CA C 13 63.690 0.054 . 1 . . . . . . . . 4961 1 402 . 1 1 44 44 ILE HA H 1 4.184 0.021 . 1 . . . . . . . . 4961 1 403 . 1 1 44 44 ILE CB C 13 36.520 0.066 . 1 . . . . . . . . 4961 1 404 . 1 1 44 44 ILE HB H 1 2.103 0.004 . 1 . . . . . . . . 4961 1 405 . 1 1 44 44 ILE HG21 H 1 0.938 0.004 . 1 . . . . . . . . 4961 1 406 . 1 1 44 44 ILE HG22 H 1 0.938 0.004 . 1 . . . . . . . . 4961 1 407 . 1 1 44 44 ILE HG23 H 1 0.938 0.004 . 1 . . . . . . . . 4961 1 408 . 1 1 44 44 ILE CG2 C 13 17.500 0.000 . 1 . . . . . . . . 4961 1 409 . 1 1 44 44 ILE CG1 C 13 27.129 0.000 . 1 . . . . . . . . 4961 1 410 . 1 1 44 44 ILE HG12 H 1 1.470 0.000 . 2 . . . . . . . . 4961 1 411 . 1 1 44 44 ILE HG13 H 1 1.519 0.000 . 2 . . . . . . . . 4961 1 412 . 1 1 44 44 ILE HD11 H 1 0.733 0.000 . 1 . . . . . . . . 4961 1 413 . 1 1 44 44 ILE HD12 H 1 0.733 0.000 . 1 . . . . . . . . 4961 1 414 . 1 1 44 44 ILE HD13 H 1 0.733 0.000 . 1 . . . . . . . . 4961 1 415 . 1 1 44 44 ILE CD1 C 13 11.317 0.000 . 2 . . . . . . . . 4961 1 416 . 1 1 44 44 ILE C C 13 178.173 0.000 . 1 . . . . . . . . 4961 1 417 . 1 1 45 45 ALA N N 15 122.314 0.066 . 1 . . . . . . . . 4961 1 418 . 1 1 45 45 ALA H H 1 8.203 0.010 . 1 . . . . . . . . 4961 1 419 . 1 1 45 45 ALA CA C 13 54.310 0.042 . 1 . . . . . . . . 4961 1 420 . 1 1 45 45 ALA HA H 1 4.289 0.009 . 1 . . . . . . . . 4961 1 421 . 1 1 45 45 ALA HB1 H 1 1.443 0.004 . 1 . . . . . . . . 4961 1 422 . 1 1 45 45 ALA HB2 H 1 1.443 0.004 . 1 . . . . . . . . 4961 1 423 . 1 1 45 45 ALA HB3 H 1 1.443 0.004 . 1 . . . . . . . . 4961 1 424 . 1 1 45 45 ALA CB C 13 18.413 0.202 . 1 . . . . . . . . 4961 1 425 . 1 1 45 45 ALA C C 13 177.939 0.000 . 1 . . . . . . . . 4961 1 426 . 1 1 46 46 SER N N 15 112.217 0.154 . 1 . . . . . . . . 4961 1 427 . 1 1 46 46 SER H H 1 7.965 0.015 . 1 . . . . . . . . 4961 1 428 . 1 1 46 46 SER CA C 13 56.274 0.050 . 1 . . . . . . . . 4961 1 429 . 1 1 46 46 SER HA H 1 4.775 0.025 . 1 . . . . . . . . 4961 1 430 . 1 1 46 46 SER CB C 13 63.935 0.000 . 1 . . . . . . . . 4961 1 431 . 1 1 46 46 SER C C 13 173.108 0.000 . 1 . . . . . . . . 4961 1 432 . 1 1 47 47 GLY N N 15 107.370 0.141 . 1 . . . . . . . . 4961 1 433 . 1 1 47 47 GLY H H 1 7.594 0.013 . 1 . . . . . . . . 4961 1 434 . 1 1 47 47 GLY CA C 13 45.628 0.040 . 1 . . . . . . . . 4961 1 435 . 1 1 47 47 GLY HA2 H 1 4.608 0.000 . 1 . . . . . . . . 4961 1 436 . 1 1 47 47 GLY HA3 H 1 3.728 0.000 . 1 . . . . . . . . 4961 1 437 . 1 1 47 47 GLY C C 13 175.088 0.000 . 1 . . . . . . . . 4961 1 438 . 1 1 48 48 ALA N N 15 126.973 0.189 . 1 . . . . . . . . 4961 1 439 . 1 1 48 48 ALA H H 1 8.363 0.011 . 1 . . . . . . . . 4961 1 440 . 1 1 48 48 ALA CA C 13 52.277 0.037 . 1 . . . . . . . . 4961 1 441 . 1 1 48 48 ALA HA H 1 4.249 0.015 . 1 . . . . . . . . 4961 1 442 . 1 1 48 48 ALA HB1 H 1 0.934 0.004 . 1 . . . . . . . . 4961 1 443 . 1 1 48 48 ALA HB2 H 1 0.934 0.004 . 1 . . . . . . . . 4961 1 444 . 1 1 48 48 ALA HB3 H 1 0.934 0.004 . 1 . . . . . . . . 4961 1 445 . 1 1 48 48 ALA CB C 13 17.479 0.122 . 1 . . . . . . . . 4961 1 446 . 1 1 48 48 ALA C C 13 175.620 0.000 . 1 . . . . . . . . 4961 1 447 . 1 1 49 49 ARG N N 15 122.132 0.169 . 1 . . . . . . . . 4961 1 448 . 1 1 49 49 ARG H H 1 9.783 0.014 . 1 . . . . . . . . 4961 1 449 . 1 1 49 49 ARG CA C 13 55.404 0.048 . 1 . . . . . . . . 4961 1 450 . 1 1 49 49 ARG HA H 1 4.440 0.009 . 1 . . . . . . . . 4961 1 451 . 1 1 49 49 ARG CB C 13 33.139 0.029 . 1 . . . . . . . . 4961 1 452 . 1 1 49 49 ARG CG C 13 28.244 0.000 . 1 . . . . . . . . 4961 1 453 . 1 1 49 49 ARG CD C 13 43.853 0.000 . 1 . . . . . . . . 4961 1 454 . 1 1 49 49 ARG C C 13 178.216 0.000 . 1 . . . . . . . . 4961 1 455 . 1 1 50 50 GLU N N 15 126.406 0.081 . 1 . . . . . . . . 4961 1 456 . 1 1 50 50 GLU H H 1 9.196 0.011 . 1 . . . . . . . . 4961 1 457 . 1 1 50 50 GLU CA C 13 60.233 0.043 . 1 . . . . . . . . 4961 1 458 . 1 1 50 50 GLU HA H 1 4.094 0.014 . 1 . . . . . . . . 4961 1 459 . 1 1 50 50 GLU CB C 13 28.817 0.136 . 1 . . . . . . . . 4961 1 460 . 1 1 50 50 GLU HB2 H 1 2.177 0.000 . 2 . . . . . . . . 4961 1 461 . 1 1 50 50 GLU HB3 H 1 2.108 0.000 . 2 . . . . . . . . 4961 1 462 . 1 1 50 50 GLU CG C 13 35.643 0.000 . 1 . . . . . . . . 4961 1 463 . 1 1 50 50 GLU HG2 H 1 2.461 0.004 . 1 . . . . . . . . 4961 1 464 . 1 1 50 50 GLU HG3 H 1 2.398 0.004 . 1 . . . . . . . . 4961 1 465 . 1 1 50 50 GLU C C 13 178.173 0.000 . 1 . . . . . . . . 4961 1 466 . 1 1 51 51 SER N N 15 113.671 0.165 . 1 . . . . . . . . 4961 1 467 . 1 1 51 51 SER H H 1 8.855 0.014 . 1 . . . . . . . . 4961 1 468 . 1 1 51 51 SER CA C 13 60.659 0.198 . 1 . . . . . . . . 4961 1 469 . 1 1 51 51 SER HA H 1 4.334 0.023 . 1 . . . . . . . . 4961 1 470 . 1 1 51 51 SER CB C 13 61.401 0.000 . 1 . . . . . . . . 4961 1 471 . 1 1 51 51 SER C C 13 178.918 0.000 . 1 . . . . . . . . 4961 1 472 . 1 1 52 52 GLU N N 15 128.087 0.085 . 1 . . . . . . . . 4961 1 473 . 1 1 52 52 GLU H H 1 7.493 0.014 . 1 . . . . . . . . 4961 1 474 . 1 1 52 52 GLU CA C 13 58.871 0.052 . 1 . . . . . . . . 4961 1 475 . 1 1 52 52 GLU HA H 1 5.150 0.013 . 1 . . . . . . . . 4961 1 476 . 1 1 52 52 GLU CB C 13 29.782 0.000 . 1 . . . . . . . . 4961 1 477 . 1 1 52 52 GLU CG C 13 38.683 0.000 . 1 . . . . . . . . 4961 1 478 . 1 1 52 52 GLU C C 13 178.514 0.000 . 1 . . . . . . . . 4961 1 479 . 1 1 53 53 LYS N N 15 124.699 0.073 . 1 . . . . . . . . 4961 1 480 . 1 1 53 53 LYS H H 1 7.757 0.015 . 1 . . . . . . . . 4961 1 481 . 1 1 53 53 LYS CA C 13 59.906 0.048 . 1 . . . . . . . . 4961 1 482 . 1 1 53 53 LYS HA H 1 4.282 0.008 . 1 . . . . . . . . 4961 1 483 . 1 1 53 53 LYS CB C 13 32.772 0.032 . 1 . . . . . . . . 4961 1 484 . 1 1 53 53 LYS CG C 13 25.203 0.000 . 1 . . . . . . . . 4961 1 485 . 1 1 53 53 LYS CD C 13 29.967 0.000 . 1 . . . . . . . . 4961 1 486 . 1 1 53 53 LYS CE C 13 42.129 0.000 . 1 . . . . . . . . 4961 1 487 . 1 1 53 53 LYS C C 13 177.875 0.000 . 1 . . . . . . . . 4961 1 488 . 1 1 54 54 VAL N N 15 119.250 0.173 . 1 . . . . . . . . 4961 1 489 . 1 1 54 54 VAL H H 1 8.798 0.015 . 1 . . . . . . . . 4961 1 490 . 1 1 54 54 VAL CA C 13 66.694 0.040 . 1 . . . . . . . . 4961 1 491 . 1 1 54 54 VAL HA H 1 3.809 0.012 . 1 . . . . . . . . 4961 1 492 . 1 1 54 54 VAL CB C 13 31.732 0.059 . 1 . . . . . . . . 4961 1 493 . 1 1 54 54 VAL HB H 1 2.380 0.004 . 1 . . . . . . . . 4961 1 494 . 1 1 54 54 VAL HG11 H 1 1.264 0.004 . 2 . . . . . . . . 4961 1 495 . 1 1 54 54 VAL HG12 H 1 1.264 0.004 . 2 . . . . . . . . 4961 1 496 . 1 1 54 54 VAL HG13 H 1 1.264 0.004 . 2 . . . . . . . . 4961 1 497 . 1 1 54 54 VAL HG21 H 1 1.050 0.004 . 2 . . . . . . . . 4961 1 498 . 1 1 54 54 VAL HG22 H 1 1.050 0.004 . 2 . . . . . . . . 4961 1 499 . 1 1 54 54 VAL HG23 H 1 1.050 0.004 . 2 . . . . . . . . 4961 1 500 . 1 1 54 54 VAL CG1 C 13 22.973 0.000 . 2 . . . . . . . . 4961 1 501 . 1 1 54 54 VAL CG2 C 13 21.554 0.000 . 2 . . . . . . . . 4961 1 502 . 1 1 54 54 VAL C C 13 179.876 0.000 . 1 . . . . . . . . 4961 1 503 . 1 1 55 55 PHE N N 15 123.565 0.170 . 1 . . . . . . . . 4961 1 504 . 1 1 55 55 PHE H H 1 8.097 0.014 . 1 . . . . . . . . 4961 1 505 . 1 1 55 55 PHE CA C 13 62.941 0.043 . 1 . . . . . . . . 4961 1 506 . 1 1 55 55 PHE HA H 1 3.994 0.005 . 1 . . . . . . . . 4961 1 507 . 1 1 55 55 PHE CB C 13 38.389 0.092 . 1 . . . . . . . . 4961 1 508 . 1 1 55 55 PHE HB2 H 1 3.425 0.004 . 2 . . . . . . . . 4961 1 509 . 1 1 55 55 PHE HB3 H 1 3.104 0.004 . 2 . . . . . . . . 4961 1 510 . 1 1 55 55 PHE C C 13 174.449 0.000 . 1 . . . . . . . . 4961 1 511 . 1 1 56 56 ALA N N 15 122.830 0.161 . 1 . . . . . . . . 4961 1 512 . 1 1 56 56 ALA H H 1 8.542 0.014 . 1 . . . . . . . . 4961 1 513 . 1 1 56 56 ALA CA C 13 55.503 0.040 . 1 . . . . . . . . 4961 1 514 . 1 1 56 56 ALA HA H 1 3.847 0.012 . 1 . . . . . . . . 4961 1 515 . 1 1 56 56 ALA HB1 H 1 1.505 0.004 . 1 . . . . . . . . 4961 1 516 . 1 1 56 56 ALA HB2 H 1 1.505 0.004 . 1 . . . . . . . . 4961 1 517 . 1 1 56 56 ALA HB3 H 1 1.505 0.004 . 1 . . . . . . . . 4961 1 518 . 1 1 56 56 ALA CB C 13 17.946 0.162 . 1 . . . . . . . . 4961 1 519 . 1 1 56 56 ALA C C 13 178.897 0.000 . 1 . . . . . . . . 4961 1 520 . 1 1 57 57 GLN N N 15 114.659 0.197 . 1 . . . . . . . . 4961 1 521 . 1 1 57 57 GLN H H 1 9.105 0.014 . 1 . . . . . . . . 4961 1 522 . 1 1 57 57 GLN CA C 13 58.151 0.040 . 1 . . . . . . . . 4961 1 523 . 1 1 57 57 GLN HA H 1 3.882 0.011 . 1 . . . . . . . . 4961 1 524 . 1 1 57 57 GLN CB C 13 28.091 0.051 . 1 . . . . . . . . 4961 1 525 . 1 1 57 57 GLN CG C 13 34.528 0.000 . 1 . . . . . . . . 4961 1 526 . 1 1 57 57 GLN HG2 H 1 2.540 0.000 . 1 . . . . . . . . 4961 1 527 . 1 1 57 57 GLN HG3 H 1 2.481 0.000 . 1 . . . . . . . . 4961 1 528 . 1 1 57 57 GLN C C 13 178.939 0.000 . 1 . . . . . . . . 4961 1 529 . 1 1 58 58 THR N N 15 120.909 0.021 . 1 . . . . . . . . 4961 1 530 . 1 1 58 58 THR H H 1 8.318 0.013 . 1 . . . . . . . . 4961 1 531 . 1 1 58 58 THR CA C 13 67.259 0.043 . 1 . . . . . . . . 4961 1 532 . 1 1 58 58 THR HA H 1 3.921 0.037 . 1 . . . . . . . . 4961 1 533 . 1 1 58 58 THR CB C 13 68.054 0.000 . 1 . . . . . . . . 4961 1 534 . 1 1 58 58 THR HB H 1 4.277 0.095 . 1 . . . . . . . . 4961 1 535 . 1 1 58 58 THR HG21 H 1 1.170 0.000 . 1 . . . . . . . . 4961 1 536 . 1 1 58 58 THR HG22 H 1 1.170 0.000 . 1 . . . . . . . . 4961 1 537 . 1 1 58 58 THR HG23 H 1 1.170 0.000 . 1 . . . . . . . . 4961 1 538 . 1 1 58 58 THR CG2 C 13 20.845 0.000 . 1 . . . . . . . . 4961 1 539 . 1 1 58 58 THR C C 13 176.299 0.000 . 1 . . . . . . . . 4961 1 540 . 1 1 59 59 VAL N N 15 124.520 0.157 . 1 . . . . . . . . 4961 1 541 . 1 1 59 59 VAL H H 1 8.083 0.011 . 1 . . . . . . . . 4961 1 542 . 1 1 59 59 VAL CA C 13 68.296 0.043 . 1 . . . . . . . . 4961 1 543 . 1 1 59 59 VAL HA H 1 3.344 0.013 . 1 . . . . . . . . 4961 1 544 . 1 1 59 59 VAL CB C 13 34.021 0.000 . 1 . . . . . . . . 4961 1 545 . 1 1 59 59 VAL HB H 1 1.886 0.008 . 1 . . . . . . . . 4961 1 546 . 1 1 59 59 VAL CG1 C 13 28.345 0.000 . 2 . . . . . . . . 4961 1 547 . 1 1 59 59 VAL CG2 C 13 26.926 0.000 . 2 . . . . . . . . 4961 1 548 . 1 1 59 59 VAL HG11 H 1 1.042 0.014 . 1 . . . . . . . . 4961 1 549 . 1 1 59 59 VAL HG12 H 1 1.042 0.014 . 1 . . . . . . . . 4961 1 550 . 1 1 59 59 VAL HG13 H 1 1.042 0.014 . 1 . . . . . . . . 4961 1 551 . 1 1 59 59 VAL HG21 H 1 1.042 0.014 . 1 . . . . . . . . 4961 1 552 . 1 1 59 59 VAL HG22 H 1 1.042 0.014 . 1 . . . . . . . . 4961 1 553 . 1 1 59 59 VAL HG23 H 1 1.042 0.014 . 1 . . . . . . . . 4961 1 554 . 1 1 59 59 VAL C C 13 177.726 0.000 . 1 . . . . . . . . 4961 1 555 . 1 1 60 60 LEU N N 15 119.159 0.111 . 1 . . . . . . . . 4961 1 556 . 1 1 60 60 LEU H H 1 8.121 0.014 . 1 . . . . . . . . 4961 1 557 . 1 1 60 60 LEU CA C 13 57.986 0.044 . 1 . . . . . . . . 4961 1 558 . 1 1 60 60 LEU HA H 1 3.935 0.016 . 1 . . . . . . . . 4961 1 559 . 1 1 60 60 LEU CB C 13 41.662 0.163 . 1 . . . . . . . . 4961 1 560 . 1 1 60 60 LEU HB2 H 1 2.023 0.004 . 2 . . . . . . . . 4961 1 561 . 1 1 60 60 LEU HB3 H 1 1.430 0.004 . 2 . . . . . . . . 4961 1 562 . 1 1 60 60 LEU CG C 13 26.318 0.000 . 1 . . . . . . . . 4961 1 563 . 1 1 60 60 LEU HG H 1 1.614 0.004 . 1 . . . . . . . . 4961 1 564 . 1 1 60 60 LEU HD11 H 1 1.029 0.000 . 2 . . . . . . . . 4961 1 565 . 1 1 60 60 LEU HD12 H 1 1.029 0.000 . 2 . . . . . . . . 4961 1 566 . 1 1 60 60 LEU HD13 H 1 1.029 0.000 . 2 . . . . . . . . 4961 1 567 . 1 1 60 60 LEU HD21 H 1 0.734 0.000 . 2 . . . . . . . . 4961 1 568 . 1 1 60 60 LEU HD22 H 1 0.734 0.000 . 2 . . . . . . . . 4961 1 569 . 1 1 60 60 LEU HD23 H 1 0.734 0.000 . 2 . . . . . . . . 4961 1 570 . 1 1 60 60 LEU CD1 C 13 23.378 0.000 . 2 . . . . . . . . 4961 1 571 . 1 1 60 60 LEU C C 13 178.237 0.000 . 1 . . . . . . . . 4961 1 572 . 1 1 61 61 SER N N 15 114.667 0.204 . 1 . . . . . . . . 4961 1 573 . 1 1 61 61 SER H H 1 8.042 0.015 . 1 . . . . . . . . 4961 1 574 . 1 1 61 61 SER CA C 13 61.606 0.040 . 1 . . . . . . . . 4961 1 575 . 1 1 61 61 SER HA H 1 4.184 0.017 . 1 . . . . . . . . 4961 1 576 . 1 1 61 61 SER CB C 13 62.439 0.000 . 1 . . . . . . . . 4961 1 577 . 1 1 61 61 SER C C 13 176.237 0.000 . 1 . . . . . . . . 4961 1 578 . 1 1 62 62 HIS N N 15 119.737 0.175 . 1 . . . . . . . . 4961 1 579 . 1 1 62 62 HIS H H 1 7.584 0.014 . 1 . . . . . . . . 4961 1 580 . 1 1 62 62 HIS CA C 13 58.842 0.040 . 1 . . . . . . . . 4961 1 581 . 1 1 62 62 HIS HA H 1 4.607 0.014 . 1 . . . . . . . . 4961 1 582 . 1 1 62 62 HIS CB C 13 31.316 0.070 . 1 . . . . . . . . 4961 1 583 . 1 1 62 62 HIS HB2 H 1 3.148 0.004 . 2 . . . . . . . . 4961 1 584 . 1 1 62 62 HIS HB3 H 1 3.014 0.004 . 2 . . . . . . . . 4961 1 585 . 1 1 62 62 HIS C C 13 175.939 0.000 . 1 . . . . . . . . 4961 1 586 . 1 1 63 63 VAL N N 15 111.956 0.161 . 1 . . . . . . . . 4961 1 587 . 1 1 63 63 VAL H H 1 7.718 0.015 . 1 . . . . . . . . 4961 1 588 . 1 1 63 63 VAL CA C 13 60.104 0.046 . 1 . . . . . . . . 4961 1 589 . 1 1 63 63 VAL HA H 1 4.704 0.012 . 1 . . . . . . . . 4961 1 590 . 1 1 63 63 VAL CB C 13 31.782 0.110 . 1 . . . . . . . . 4961 1 591 . 1 1 63 63 VAL HB H 1 2.470 0.004 . 1 . . . . . . . . 4961 1 592 . 1 1 63 63 VAL HG11 H 1 1.148 0.004 . 2 . . . . . . . . 4961 1 593 . 1 1 63 63 VAL HG12 H 1 1.148 0.004 . 2 . . . . . . . . 4961 1 594 . 1 1 63 63 VAL HG13 H 1 1.148 0.004 . 2 . . . . . . . . 4961 1 595 . 1 1 63 63 VAL HG21 H 1 0.969 0.004 . 2 . . . . . . . . 4961 1 596 . 1 1 63 63 VAL HG22 H 1 0.969 0.004 . 2 . . . . . . . . 4961 1 597 . 1 1 63 63 VAL HG23 H 1 0.969 0.004 . 2 . . . . . . . . 4961 1 598 . 1 1 63 63 VAL CG1 C 13 22.365 0.000 . 2 . . . . . . . . 4961 1 599 . 1 1 63 63 VAL CG2 C 13 21.149 0.000 . 2 . . . . . . . . 4961 1 600 . 1 1 63 63 VAL C C 13 175.258 0.000 . 1 . . . . . . . . 4961 1 601 . 1 1 64 64 ALA N N 15 128.523 0.124 . 1 . . . . . . . . 4961 1 602 . 1 1 64 64 ALA H H 1 7.509 0.017 . 1 . . . . . . . . 4961 1 603 . 1 1 64 64 ALA CA C 13 54.376 0.046 . 1 . . . . . . . . 4961 1 604 . 1 1 64 64 ALA HA H 1 4.364 0.007 . 1 . . . . . . . . 4961 1 605 . 1 1 64 64 ALA HB1 H 1 1.469 0.004 . 1 . . . . . . . . 4961 1 606 . 1 1 64 64 ALA HB2 H 1 1.469 0.004 . 1 . . . . . . . . 4961 1 607 . 1 1 64 64 ALA HB3 H 1 1.469 0.004 . 1 . . . . . . . . 4961 1 608 . 1 1 64 64 ALA CB C 13 18.002 0.005 . 1 . . . . . . . . 4961 1 609 . 1 1 64 64 ALA C C 13 177.897 0.000 . 1 . . . . . . . . 4961 1 610 . 1 1 65 65 ASN N N 15 115.604 0.161 . 1 . . . . . . . . 4961 1 611 . 1 1 65 65 ASN H H 1 8.948 0.013 . 1 . . . . . . . . 4961 1 612 . 1 1 65 65 ASN CA C 13 53.911 0.048 . 1 . . . . . . . . 4961 1 613 . 1 1 65 65 ASN HA H 1 4.475 0.014 . 1 . . . . . . . . 4961 1 614 . 1 1 65 65 ASN CB C 13 38.236 0.060 . 1 . . . . . . . . 4961 1 615 . 1 1 65 65 ASN HB2 H 1 2.916 0.004 . 2 . . . . . . . . 4961 1 616 . 1 1 65 65 ASN HB3 H 1 2.988 0.004 . 2 . . . . . . . . 4961 1 617 . 1 1 65 65 ASN C C 13 173.577 0.000 . 1 . . . . . . . . 4961 1 618 . 1 1 66 66 VAL N N 15 122.169 0.183 . 1 . . . . . . . . 4961 1 619 . 1 1 66 66 VAL H H 1 7.613 0.016 . 1 . . . . . . . . 4961 1 620 . 1 1 66 66 VAL CA C 13 61.767 0.042 . 1 . . . . . . . . 4961 1 621 . 1 1 66 66 VAL HA H 1 4.106 0.011 . 1 . . . . . . . . 4961 1 622 . 1 1 66 66 VAL CB C 13 32.666 0.139 . 1 . . . . . . . . 4961 1 623 . 1 1 66 66 VAL HB H 1 2.095 0.004 . 1 . . . . . . . . 4961 1 624 . 1 1 66 66 VAL HG11 H 1 1.032 0.004 . 2 . . . . . . . . 4961 1 625 . 1 1 66 66 VAL HG12 H 1 1.032 0.004 . 2 . . . . . . . . 4961 1 626 . 1 1 66 66 VAL HG13 H 1 1.032 0.004 . 2 . . . . . . . . 4961 1 627 . 1 1 66 66 VAL HG21 H 1 0.782 0.004 . 2 . . . . . . . . 4961 1 628 . 1 1 66 66 VAL HG22 H 1 0.782 0.004 . 2 . . . . . . . . 4961 1 629 . 1 1 66 66 VAL HG23 H 1 0.782 0.004 . 2 . . . . . . . . 4961 1 630 . 1 1 66 66 VAL CG1 C 13 22.669 0.000 . 2 . . . . . . . . 4961 1 631 . 1 1 66 66 VAL CG2 C 13 20.845 0.000 . 2 . . . . . . . . 4961 1 632 . 1 1 66 66 VAL C C 13 174.023 0.000 . 1 . . . . . . . . 4961 1 633 . 1 1 67 67 VAL N N 15 127.845 0.119 . 1 . . . . . . . . 4961 1 634 . 1 1 67 67 VAL H H 1 8.298 0.014 . 1 . . . . . . . . 4961 1 635 . 1 1 67 67 VAL CA C 13 63.523 0.042 . 1 . . . . . . . . 4961 1 636 . 1 1 67 67 VAL HA H 1 3.936 0.016 . 1 . . . . . . . . 4961 1 637 . 1 1 67 67 VAL CB C 13 31.732 0.059 . 1 . . . . . . . . 4961 1 638 . 1 1 67 67 VAL HB H 1 1.978 0.004 . 1 . . . . . . . . 4961 1 639 . 1 1 67 67 VAL HG11 H 1 0.934 0.004 . 2 . . . . . . . . 4961 1 640 . 1 1 67 67 VAL HG12 H 1 0.934 0.004 . 2 . . . . . . . . 4961 1 641 . 1 1 67 67 VAL HG13 H 1 0.934 0.004 . 2 . . . . . . . . 4961 1 642 . 1 1 67 67 VAL HG21 H 1 0.809 0.004 . 2 . . . . . . . . 4961 1 643 . 1 1 67 67 VAL HG22 H 1 0.809 0.004 . 2 . . . . . . . . 4961 1 644 . 1 1 67 67 VAL HG23 H 1 0.809 0.004 . 2 . . . . . . . . 4961 1 645 . 1 1 67 67 VAL CG1 C 13 21.757 0.000 . 2 . . . . . . . . 4961 1 646 . 1 1 67 67 VAL CG2 C 13 19.610 0.000 . 2 . . . . . . . . 4961 1 647 . 1 1 67 67 VAL C C 13 174.236 0.000 . 1 . . . . . . . . 4961 1 648 . 1 1 68 68 LEU N N 15 130.018 0.081 . 1 . . . . . . . . 4961 1 649 . 1 1 68 68 LEU H H 1 9.367 0.015 . 1 . . . . . . . . 4961 1 650 . 1 1 68 68 LEU CA C 13 52.750 0.043 . 1 . . . . . . . . 4961 1 651 . 1 1 68 68 LEU HA H 1 4.835 0.017 . 1 . . . . . . . . 4961 1 652 . 1 1 68 68 LEU CB C 13 42.084 0.056 . 1 . . . . . . . . 4961 1 653 . 1 1 68 68 LEU HB2 H 1 1.931 0.000 . 2 . . . . . . . . 4961 1 654 . 1 1 68 68 LEU HB3 H 1 1.007 0.000 . 2 . . . . . . . . 4961 1 655 . 1 1 68 68 LEU CG C 13 26.521 0.000 . 1 . . . . . . . . 4961 1 656 . 1 1 68 68 LEU CD1 C 13 22.872 0.000 . 2 . . . . . . . . 4961 1 657 . 1 1 68 68 LEU HD11 H 1 0.627 0.000 . 1 . . . . . . . . 4961 1 658 . 1 1 68 68 LEU HD12 H 1 0.627 0.000 . 1 . . . . . . . . 4961 1 659 . 1 1 68 68 LEU HD13 H 1 0.627 0.000 . 1 . . . . . . . . 4961 1 660 . 1 1 68 68 LEU HD21 H 1 0.627 0.000 . 1 . . . . . . . . 4961 1 661 . 1 1 68 68 LEU HD22 H 1 0.627 0.000 . 1 . . . . . . . . 4961 1 662 . 1 1 68 68 LEU HD23 H 1 0.627 0.000 . 1 . . . . . . . . 4961 1 663 . 1 1 68 68 LEU C C 13 176.811 0.000 . 1 . . . . . . . . 4961 1 664 . 1 1 69 69 THR N N 15 115.616 0.166 . 1 . . . . . . . . 4961 1 665 . 1 1 69 69 THR H H 1 9.323 0.013 . 1 . . . . . . . . 4961 1 666 . 1 1 69 69 THR CA C 13 60.347 0.042 . 1 . . . . . . . . 4961 1 667 . 1 1 69 69 THR HA H 1 4.981 0.013 . 1 . . . . . . . . 4961 1 668 . 1 1 69 69 THR CB C 13 71.928 0.000 . 1 . . . . . . . . 4961 1 669 . 1 1 69 69 THR HB H 1 4.847 0.000 . 1 . . . . . . . . 4961 1 670 . 1 1 69 69 THR CG2 C 13 21.554 0.000 . 1 . . . . . . . . 4961 1 671 . 1 1 69 69 THR C C 13 175.875 0.000 . 1 . . . . . . . . 4961 1 672 . 1 1 70 70 GLN N N 15 121.617 0.059 . 1 . . . . . . . . 4961 1 673 . 1 1 70 70 GLN H H 1 8.964 0.012 . 1 . . . . . . . . 4961 1 674 . 1 1 70 70 GLN CA C 13 58.951 0.050 . 1 . . . . . . . . 4961 1 675 . 1 1 70 70 GLN HA H 1 4.129 0.024 . 1 . . . . . . . . 4961 1 676 . 1 1 70 70 GLN CB C 13 28.193 0.152 . 1 . . . . . . . . 4961 1 677 . 1 1 70 70 GLN CG C 13 33.920 0.000 . 1 . . . . . . . . 4961 1 678 . 1 1 70 70 GLN C C 13 177.833 0.000 . 1 . . . . . . . . 4961 1 679 . 1 1 71 71 GLU N N 15 119.924 0.051 . 1 . . . . . . . . 4961 1 680 . 1 1 71 71 GLU H H 1 8.121 0.016 . 1 . . . . . . . . 4961 1 681 . 1 1 71 71 GLU CA C 13 59.524 0.041 . 1 . . . . . . . . 4961 1 682 . 1 1 71 71 GLU HA H 1 4.088 0.012 . 1 . . . . . . . . 4961 1 683 . 1 1 71 71 GLU CB C 13 29.493 0.170 . 1 . . . . . . . . 4961 1 684 . 1 1 71 71 GLU HB2 H 1 2.000 0.000 . 2 . . . . . . . . 4961 1 685 . 1 1 71 71 GLU HB3 H 1 1.931 0.000 . 2 . . . . . . . . 4961 1 686 . 1 1 71 71 GLU CG C 13 36.859 0.000 . 1 . . . . . . . . 4961 1 687 . 1 1 71 71 GLU C C 13 178.280 0.000 . 1 . . . . . . . . 4961 1 688 . 1 1 72 72 ASP N N 15 121.220 0.199 . 1 . . . . . . . . 4961 1 689 . 1 1 72 72 ASP H H 1 7.637 0.017 . 1 . . . . . . . . 4961 1 690 . 1 1 72 72 ASP CA C 13 57.719 0.040 . 1 . . . . . . . . 4961 1 691 . 1 1 72 72 ASP HA H 1 4.234 0.010 . 1 . . . . . . . . 4961 1 692 . 1 1 72 72 ASP CB C 13 42.023 0.004 . 1 . . . . . . . . 4961 1 693 . 1 1 72 72 ASP HB2 H 1 3.104 0.004 . 2 . . . . . . . . 4961 1 694 . 1 1 72 72 ASP HB3 H 1 2.282 0.004 . 2 . . . . . . . . 4961 1 695 . 1 1 72 72 ASP C C 13 178.003 0.000 . 1 . . . . . . . . 4961 1 696 . 1 1 73 73 THR N N 15 111.730 0.159 . 1 . . . . . . . . 4961 1 697 . 1 1 73 73 THR H H 1 8.652 0.013 . 1 . . . . . . . . 4961 1 698 . 1 1 73 73 THR CA C 13 66.140 0.042 . 1 . . . . . . . . 4961 1 699 . 1 1 73 73 THR HA H 1 3.670 0.014 . 1 . . . . . . . . 4961 1 700 . 1 1 73 73 THR CB C 13 67.077 0.004 . 1 . . . . . . . . 4961 1 701 . 1 1 73 73 THR HB H 1 4.221 0.000 . 1 . . . . . . . . 4961 1 702 . 1 1 73 73 THR HG21 H 1 1.115 0.000 . 1 . . . . . . . . 4961 1 703 . 1 1 73 73 THR HG22 H 1 1.115 0.000 . 1 . . . . . . . . 4961 1 704 . 1 1 73 73 THR HG23 H 1 1.115 0.000 . 1 . . . . . . . . 4961 1 705 . 1 1 73 73 THR CG2 C 13 22.973 0.000 . 1 . . . . . . . . 4961 1 706 . 1 1 73 73 THR C C 13 176.535 0.000 . 1 . . . . . . . . 4961 1 707 . 1 1 74 74 ALA N N 15 126.411 0.089 . 1 . . . . . . . . 4961 1 708 . 1 1 74 74 ALA H H 1 8.275 0.014 . 1 . . . . . . . . 4961 1 709 . 1 1 74 74 ALA CA C 13 55.265 0.045 . 1 . . . . . . . . 4961 1 710 . 1 1 74 74 ALA HA H 1 4.167 0.012 . 1 . . . . . . . . 4961 1 711 . 1 1 74 74 ALA HB1 H 1 1.550 0.004 . 1 . . . . . . . . 4961 1 712 . 1 1 74 74 ALA HB2 H 1 1.550 0.004 . 1 . . . . . . . . 4961 1 713 . 1 1 74 74 ALA HB3 H 1 1.550 0.004 . 1 . . . . . . . . 4961 1 714 . 1 1 74 74 ALA CB C 13 17.688 0.117 . 1 . . . . . . . . 4961 1 715 . 1 1 74 74 ALA C C 13 180.365 0.000 . 1 . . . . . . . . 4961 1 716 . 1 1 75 75 LYS N N 15 119.210 0.147 . 1 . . . . . . . . 4961 1 717 . 1 1 75 75 LYS H H 1 7.540 0.014 . 1 . . . . . . . . 4961 1 718 . 1 1 75 75 LYS CA C 13 59.527 0.069 . 1 . . . . . . . . 4961 1 719 . 1 1 75 75 LYS HA H 1 4.026 0.068 . 1 . . . . . . . . 4961 1 720 . 1 1 75 75 LYS CB C 13 32.831 0.074 . 1 . . . . . . . . 4961 1 721 . 1 1 75 75 LYS CG C 13 26.115 0.000 . 1 . . . . . . . . 4961 1 722 . 1 1 75 75 LYS CD C 13 30.068 0.000 . 1 . . . . . . . . 4961 1 723 . 1 1 75 75 LYS CE C 13 42.332 0.000 . 1 . . . . . . . . 4961 1 724 . 1 1 75 75 LYS C C 13 179.493 0.000 . 1 . . . . . . . . 4961 1 725 . 1 1 76 76 LEU N N 15 121.541 0.187 . 1 . . . . . . . . 4961 1 726 . 1 1 76 76 LEU H H 1 7.757 0.012 . 1 . . . . . . . . 4961 1 727 . 1 1 76 76 LEU CA C 13 57.485 0.055 . 1 . . . . . . . . 4961 1 728 . 1 1 76 76 LEU HA H 1 4.190 0.025 . 1 . . . . . . . . 4961 1 729 . 1 1 76 76 LEU CB C 13 41.116 0.000 . 1 . . . . . . . . 4961 1 730 . 1 1 76 76 LEU HB2 H 1 1.793 0.000 . 2 . . . . . . . . 4961 1 731 . 1 1 76 76 LEU HB3 H 1 1.577 0.000 . 2 . . . . . . . . 4961 1 732 . 1 1 76 76 LEU CG C 13 24.088 0.000 . 1 . . . . . . . . 4961 1 733 . 1 1 76 76 LEU HG H 1 1.540 0.000 . 1 . . . . . . . . 4961 1 734 . 1 1 76 76 LEU HD11 H 1 0.895 0.000 . 2 . . . . . . . . 4961 1 735 . 1 1 76 76 LEU HD12 H 1 0.895 0.000 . 2 . . . . . . . . 4961 1 736 . 1 1 76 76 LEU HD13 H 1 0.895 0.000 . 2 . . . . . . . . 4961 1 737 . 1 1 76 76 LEU CD1 C 13 21.757 0.000 . 2 . . . . . . . . 4961 1 738 . 1 1 76 76 LEU C C 13 178.344 0.000 . 1 . . . . . . . . 4961 1 739 . 1 1 77 77 LEU N N 15 120.301 0.205 . 1 . . . . . . . . 4961 1 740 . 1 1 77 77 LEU H H 1 8.424 0.020 . 1 . . . . . . . . 4961 1 741 . 1 1 77 77 LEU CA C 13 57.225 0.052 . 1 . . . . . . . . 4961 1 742 . 1 1 77 77 LEU HA H 1 4.174 0.042 . 1 . . . . . . . . 4961 1 743 . 1 1 77 77 LEU CB C 13 41.095 0.021 . 1 . . . . . . . . 4961 1 744 . 1 1 77 77 LEU CG C 13 27.027 0.000 . 1 . . . . . . . . 4961 1 745 . 1 1 77 77 LEU HG H 1 1.746 0.004 . 1 . . . . . . . . 4961 1 746 . 1 1 77 77 LEU CD1 C 13 23.987 0.000 . 2 . . . . . . . . 4961 1 747 . 1 1 77 77 LEU HD11 H 1 0.920 0.000 . 1 . . . . . . . . 4961 1 748 . 1 1 77 77 LEU HD12 H 1 0.920 0.000 . 1 . . . . . . . . 4961 1 749 . 1 1 77 77 LEU HD13 H 1 0.920 0.000 . 1 . . . . . . . . 4961 1 750 . 1 1 77 77 LEU HD21 H 1 0.920 0.000 . 1 . . . . . . . . 4961 1 751 . 1 1 77 77 LEU HD22 H 1 0.920 0.000 . 1 . . . . . . . . 4961 1 752 . 1 1 77 77 LEU HD23 H 1 0.920 0.000 . 1 . . . . . . . . 4961 1 753 . 1 1 77 77 LEU C C 13 178.705 0.000 . 1 . . . . . . . . 4961 1 754 . 1 1 78 78 GLN N N 15 119.469 0.168 . 1 . . . . . . . . 4961 1 755 . 1 1 78 78 GLN H H 1 7.833 0.016 . 1 . . . . . . . . 4961 1 756 . 1 1 78 78 GLN CA C 13 58.552 0.040 . 1 . . . . . . . . 4961 1 757 . 1 1 78 78 GLN HA H 1 4.157 0.014 . 1 . . . . . . . . 4961 1 758 . 1 1 78 78 GLN CB C 13 28.091 0.051 . 1 . . . . . . . . 4961 1 759 . 1 1 78 78 GLN HB2 H 1 2.284 0.000 . 2 . . . . . . . . 4961 1 760 . 1 1 78 78 GLN HB3 H 1 2.178 0.000 . 2 . . . . . . . . 4961 1 761 . 1 1 78 78 GLN CG C 13 33.920 0.000 . 1 . . . . . . . . 4961 1 762 . 1 1 78 78 GLN HG2 H 1 2.621 0.004 . 1 . . . . . . . . 4961 1 763 . 1 1 78 78 GLN HG3 H 1 2.505 0.004 . 1 . . . . . . . . 4961 1 764 . 1 1 78 78 GLN C C 13 177.854 0.000 . 1 . . . . . . . . 4961 1 765 . 1 1 79 79 SER N N 15 116.309 0.155 . 1 . . . . . . . . 4961 1 766 . 1 1 79 79 SER H H 1 7.748 0.017 . 1 . . . . . . . . 4961 1 767 . 1 1 79 79 SER CA C 13 60.427 0.045 . 1 . . . . . . . . 4961 1 768 . 1 1 79 79 SER HA H 1 4.332 0.007 . 1 . . . . . . . . 4961 1 769 . 1 1 79 79 SER CB C 13 62.880 0.000 . 1 . . . . . . . . 4961 1 770 . 1 1 80 80 THR N N 15 122.253 0.000 . 1 . . . . . . . . 4961 1 771 . 1 1 80 80 THR H H 1 7.953 0.006 . 1 . . . . . . . . 4961 1 772 . 1 1 80 80 THR CA C 13 64.652 0.061 . 1 . . . . . . . . 4961 1 773 . 1 1 80 80 THR HA H 1 4.439 0.005 . 1 . . . . . . . . 4961 1 774 . 1 1 80 80 THR HB H 1 4.570 0.000 . 1 . . . . . . . . 4961 1 775 . 1 1 80 80 THR C C 13 176.152 0.000 . 1 . . . . . . . . 4961 1 776 . 1 1 81 81 VAL N N 15 122.358 0.027 . 1 . . . . . . . . 4961 1 777 . 1 1 81 81 VAL H H 1 7.963 0.008 . 1 . . . . . . . . 4961 1 778 . 1 1 81 81 VAL CA C 13 65.228 0.002 . 1 . . . . . . . . 4961 1 779 . 1 1 81 81 VAL HA H 1 3.859 0.010 . 1 . . . . . . . . 4961 1 780 . 1 1 81 81 VAL CB C 13 31.638 0.000 . 1 . . . . . . . . 4961 1 781 . 1 1 81 81 VAL HB H 1 2.154 0.000 . 1 . . . . . . . . 4961 1 782 . 1 1 81 81 VAL HG11 H 1 1.067 0.000 . 2 . . . . . . . . 4961 1 783 . 1 1 81 81 VAL HG12 H 1 1.067 0.000 . 2 . . . . . . . . 4961 1 784 . 1 1 81 81 VAL HG13 H 1 1.067 0.000 . 2 . . . . . . . . 4961 1 785 . 1 1 81 81 VAL HG21 H 1 0.967 0.000 . 2 . . . . . . . . 4961 1 786 . 1 1 81 81 VAL HG22 H 1 0.967 0.000 . 2 . . . . . . . . 4961 1 787 . 1 1 81 81 VAL HG23 H 1 0.967 0.000 . 2 . . . . . . . . 4961 1 788 . 1 1 81 81 VAL CG1 C 13 21.910 0.000 . 2 . . . . . . . . 4961 1 789 . 1 1 82 82 LYS CA C 13 55.688 0.062 . 1 . . . . . . . . 4961 1 790 . 1 1 82 82 LYS HA H 1 4.645 0.001 . 1 . . . . . . . . 4961 1 791 . 1 1 82 82 LYS CB C 13 29.618 0.045 . 1 . . . . . . . . 4961 1 792 . 1 1 82 82 LYS CG C 13 26.014 0.000 . 1 . . . . . . . . 4961 1 793 . 1 1 82 82 LYS CD C 13 27.129 0.000 . 1 . . . . . . . . 4961 1 794 . 1 1 82 82 LYS C C 13 173.257 0.000 . 1 . . . . . . . . 4961 1 795 . 1 1 83 83 HIS N N 15 126.511 0.106 . 1 . . . . . . . . 4961 1 796 . 1 1 83 83 HIS H H 1 8.305 0.009 . 1 . . . . . . . . 4961 1 797 . 1 1 83 83 HIS CA C 13 57.080 0.063 . 1 . . . . . . . . 4961 1 798 . 1 1 83 83 HIS HA H 1 4.454 0.008 . 1 . . . . . . . . 4961 1 799 . 1 1 83 83 HIS CB C 13 29.311 0.000 . 1 . . . . . . . . 4961 1 800 . 1 1 83 83 HIS HB2 H 1 3.258 0.000 . 2 . . . . . . . . 4961 1 801 . 1 1 83 83 HIS HB3 H 1 3.120 0.000 . 2 . . . . . . . . 4961 1 802 . 1 1 87 87 ASN CA C 13 52.371 0.036 . 1 . . . . . . . . 4961 1 803 . 1 1 87 87 ASN HA H 1 4.844 0.004 . 1 . . . . . . . . 4961 1 804 . 1 1 87 87 ASN CB C 13 36.645 0.000 . 1 . . . . . . . . 4961 1 805 . 1 1 87 87 ASN HB2 H 1 3.012 0.000 . 2 . . . . . . . . 4961 1 806 . 1 1 87 87 ASN HB3 H 1 2.815 0.000 . 2 . . . . . . . . 4961 1 807 . 1 1 87 87 ASN C C 13 174.492 0.000 . 1 . . . . . . . . 4961 1 808 . 1 1 88 88 TYR N N 15 117.054 0.163 . 1 . . . . . . . . 4961 1 809 . 1 1 88 88 TYR H H 1 7.771 0.012 . 1 . . . . . . . . 4961 1 810 . 1 1 88 88 TYR CA C 13 57.986 0.044 . 1 . . . . . . . . 4961 1 811 . 1 1 88 88 TYR HA H 1 4.804 0.008 . 1 . . . . . . . . 4961 1 812 . 1 1 88 88 TYR CB C 13 40.628 0.018 . 1 . . . . . . . . 4961 1 813 . 1 1 88 88 TYR C C 13 173.002 0.000 . 1 . . . . . . . . 4961 1 814 . 1 1 89 89 ASP N N 15 124.704 0.075 . 1 . . . . . . . . 4961 1 815 . 1 1 89 89 ASP H H 1 8.214 0.015 . 1 . . . . . . . . 4961 1 816 . 1 1 89 89 ASP CA C 13 53.432 0.061 . 1 . . . . . . . . 4961 1 817 . 1 1 89 89 ASP HA H 1 4.915 0.012 . 1 . . . . . . . . 4961 1 818 . 1 1 89 89 ASP CB C 13 40.285 0.104 . 1 . . . . . . . . 4961 1 819 . 1 1 89 89 ASP HB2 H 1 2.880 0.004 . 2 . . . . . . . . 4961 1 820 . 1 1 89 89 ASP HB3 H 1 2.362 0.004 . 2 . . . . . . . . 4961 1 821 . 1 1 89 89 ASP C C 13 173.513 0.000 . 1 . . . . . . . . 4961 1 822 . 1 1 90 90 LEU N N 15 125.960 0.116 . 1 . . . . . . . . 4961 1 823 . 1 1 90 90 LEU H H 1 8.123 0.012 . 1 . . . . . . . . 4961 1 824 . 1 1 90 90 LEU CA C 13 53.323 0.101 . 1 . . . . . . . . 4961 1 825 . 1 1 90 90 LEU HA H 1 5.176 0.004 . 1 . . . . . . . . 4961 1 826 . 1 1 90 90 LEU CB C 13 44.420 0.142 . 1 . . . . . . . . 4961 1 827 . 1 1 90 90 LEU HB2 H 1 1.859 0.000 . 2 . . . . . . . . 4961 1 828 . 1 1 90 90 LEU HB3 H 1 1.270 0.000 . 2 . . . . . . . . 4961 1 829 . 1 1 90 90 LEU CG C 13 27.129 0.000 . 1 . . . . . . . . 4961 1 830 . 1 1 90 90 LEU HG H 1 1.583 0.004 . 1 . . . . . . . . 4961 1 831 . 1 1 90 90 LEU HD11 H 1 0.922 0.000 . 2 . . . . . . . . 4961 1 832 . 1 1 90 90 LEU HD12 H 1 0.922 0.000 . 2 . . . . . . . . 4961 1 833 . 1 1 90 90 LEU HD13 H 1 0.922 0.000 . 2 . . . . . . . . 4961 1 834 . 1 1 90 90 LEU HD21 H 1 0.690 0.000 . 2 . . . . . . . . 4961 1 835 . 1 1 90 90 LEU HD22 H 1 0.690 0.000 . 2 . . . . . . . . 4961 1 836 . 1 1 90 90 LEU HD23 H 1 0.690 0.000 . 2 . . . . . . . . 4961 1 837 . 1 1 90 90 LEU CD1 C 13 25.912 0.000 . 2 . . . . . . . . 4961 1 838 . 1 1 90 90 LEU CD2 C 13 24.696 0.000 . 2 . . . . . . . . 4961 1 839 . 1 1 90 90 LEU C C 13 176.109 0.000 . 1 . . . . . . . . 4961 1 840 . 1 1 91 91 ARG N N 15 123.831 0.174 . 1 . . . . . . . . 4961 1 841 . 1 1 91 91 ARG H H 1 9.303 0.014 . 1 . . . . . . . . 4961 1 842 . 1 1 91 91 ARG CA C 13 53.638 0.049 . 1 . . . . . . . . 4961 1 843 . 1 1 91 91 ARG HA H 1 4.768 0.037 . 1 . . . . . . . . 4961 1 844 . 1 1 91 91 ARG CB C 13 32.458 0.145 . 1 . . . . . . . . 4961 1 845 . 1 1 91 91 ARG CG C 13 27.027 0.000 . 1 . . . . . . . . 4961 1 846 . 1 1 91 91 ARG CD C 13 43.042 0.000 . 1 . . . . . . . . 4961 1 847 . 1 1 91 91 ARG C C 13 175.002 0.000 . 1 . . . . . . . . 4961 1 848 . 1 1 92 92 SER N N 15 121.017 0.177 . 1 . . . . . . . . 4961 1 849 . 1 1 92 92 SER H H 1 8.858 0.012 . 1 . . . . . . . . 4961 1 850 . 1 1 92 92 SER CA C 13 58.756 0.040 . 1 . . . . . . . . 4961 1 851 . 1 1 92 92 SER HA H 1 4.719 0.018 . 1 . . . . . . . . 4961 1 852 . 1 1 92 92 SER CB C 13 63.507 0.000 . 1 . . . . . . . . 4961 1 853 . 1 1 92 92 SER C C 13 178.982 0.000 . 1 . . . . . . . . 4961 1 854 . 1 1 93 93 VAL N N 15 120.457 0.079 . 1 . . . . . . . . 4961 1 855 . 1 1 93 93 VAL H H 1 8.282 0.014 . 1 . . . . . . . . 4961 1 856 . 1 1 93 93 VAL CA C 13 60.466 0.044 . 1 . . . . . . . . 4961 1 857 . 1 1 93 93 VAL HA H 1 4.681 0.023 . 1 . . . . . . . . 4961 1 858 . 1 1 93 93 VAL CB C 13 31.598 0.092 . 1 . . . . . . . . 4961 1 859 . 1 1 93 93 VAL HB H 1 2.514 0.004 . 1 . . . . . . . . 4961 1 860 . 1 1 93 93 VAL HG11 H 1 0.916 0.004 . 2 . . . . . . . . 4961 1 861 . 1 1 93 93 VAL HG12 H 1 0.916 0.004 . 2 . . . . . . . . 4961 1 862 . 1 1 93 93 VAL HG13 H 1 0.916 0.004 . 2 . . . . . . . . 4961 1 863 . 1 1 93 93 VAL HG21 H 1 0.728 0.004 . 2 . . . . . . . . 4961 1 864 . 1 1 93 93 VAL HG22 H 1 0.728 0.004 . 2 . . . . . . . . 4961 1 865 . 1 1 93 93 VAL HG23 H 1 0.728 0.004 . 2 . . . . . . . . 4961 1 866 . 1 1 93 93 VAL CG1 C 13 21.858 0.000 . 2 . . . . . . . . 4961 1 867 . 1 1 93 93 VAL CG2 C 13 19.121 0.000 . 2 . . . . . . . . 4961 1 868 . 1 1 93 93 VAL C C 13 175.215 0.000 . 1 . . . . . . . . 4961 1 869 . 1 1 94 94 GLY N N 15 111.267 0.163 . 1 . . . . . . . . 4961 1 870 . 1 1 94 94 GLY H H 1 7.846 0.018 . 1 . . . . . . . . 4961 1 871 . 1 1 94 94 GLY CA C 13 44.539 0.045 . 1 . . . . . . . . 4961 1 872 . 1 1 94 94 GLY HA2 H 1 4.443 0.000 . 1 . . . . . . . . 4961 1 873 . 1 1 94 94 GLY HA3 H 1 3.742 0.000 . 1 . . . . . . . . 4961 1 874 . 1 1 94 94 GLY C C 13 173.470 0.000 . 1 . . . . . . . . 4961 1 875 . 1 1 95 95 ASN N N 15 116.850 0.179 . 1 . . . . . . . . 4961 1 876 . 1 1 95 95 ASN H H 1 8.949 0.008 . 1 . . . . . . . . 4961 1 877 . 1 1 95 95 ASN CA C 13 54.316 0.050 . 1 . . . . . . . . 4961 1 878 . 1 1 95 95 ASN HA H 1 4.391 0.012 . 1 . . . . . . . . 4961 1 879 . 1 1 95 95 ASN CB C 13 37.510 0.144 . 1 . . . . . . . . 4961 1 880 . 1 1 95 95 ASN HB2 H 1 3.045 0.005 . 2 . . . . . . . . 4961 1 881 . 1 1 95 95 ASN HB3 H 1 2.855 0.004 . 2 . . . . . . . . 4961 1 882 . 1 1 95 95 ASN C C 13 173.896 0.000 . 1 . . . . . . . . 4961 1 883 . 1 1 96 96 GLY N N 15 105.926 0.149 . 1 . . . . . . . . 4961 1 884 . 1 1 96 96 GLY H H 1 8.420 0.014 . 1 . . . . . . . . 4961 1 885 . 1 1 96 96 GLY CA C 13 45.334 0.050 . 1 . . . . . . . . 4961 1 886 . 1 1 96 96 GLY HA2 H 1 4.221 0.000 . 1 . . . . . . . . 4961 1 887 . 1 1 96 96 GLY HA3 H 1 3.637 0.000 . 1 . . . . . . . . 4961 1 888 . 1 1 96 96 GLY C C 13 173.321 0.000 . 1 . . . . . . . . 4961 1 889 . 1 1 97 97 ASN N N 15 119.711 0.180 . 1 . . . . . . . . 4961 1 890 . 1 1 97 97 ASN H H 1 7.850 0.008 . 1 . . . . . . . . 4961 1 891 . 1 1 97 97 ASN CA C 13 52.351 0.043 . 1 . . . . . . . . 4961 1 892 . 1 1 97 97 ASN HA H 1 5.334 0.015 . 1 . . . . . . . . 4961 1 893 . 1 1 97 97 ASN CB C 13 40.470 0.038 . 1 . . . . . . . . 4961 1 894 . 1 1 97 97 ASN HB2 H 1 2.866 0.004 . 2 . . . . . . . . 4961 1 895 . 1 1 97 97 ASN HB3 H 1 2.619 0.007 . 2 . . . . . . . . 4961 1 896 . 1 1 97 97 ASN C C 13 176.258 0.000 . 1 . . . . . . . . 4961 1 897 . 1 1 98 98 SER N N 15 118.259 0.193 . 1 . . . . . . . . 4961 1 898 . 1 1 98 98 SER H H 1 9.344 0.016 . 1 . . . . . . . . 4961 1 899 . 1 1 98 98 SER CA C 13 58.177 0.049 . 1 . . . . . . . . 4961 1 900 . 1 1 98 98 SER HA H 1 5.680 0.010 . 1 . . . . . . . . 4961 1 901 . 1 1 98 98 SER CB C 13 67.781 0.000 . 1 . . . . . . . . 4961 1 902 . 1 1 98 98 SER HB2 H 1 3.730 0.000 . 2 . . . . . . . . 4961 1 903 . 1 1 98 98 SER HB3 H 1 3.376 0.000 . 2 . . . . . . . . 4961 1 904 . 1 1 98 98 SER C C 13 170.342 0.000 . 1 . . . . . . . . 4961 1 905 . 1 1 99 99 VAL N N 15 116.681 0.298 . 1 . . . . . . . . 4961 1 906 . 1 1 99 99 VAL H H 1 8.868 0.009 . 1 . . . . . . . . 4961 1 907 . 1 1 99 99 VAL CA C 13 60.056 0.040 . 1 . . . . . . . . 4961 1 908 . 1 1 99 99 VAL HA H 1 4.624 0.014 . 1 . . . . . . . . 4961 1 909 . 1 1 99 99 VAL CB C 13 35.581 0.062 . 1 . . . . . . . . 4961 1 910 . 1 1 99 99 VAL HB H 1 2.007 0.013 . 1 . . . . . . . . 4961 1 911 . 1 1 99 99 VAL HG11 H 1 1.051 0.016 . 2 . . . . . . . . 4961 1 912 . 1 1 99 99 VAL HG12 H 1 1.051 0.016 . 2 . . . . . . . . 4961 1 913 . 1 1 99 99 VAL HG13 H 1 1.051 0.016 . 2 . . . . . . . . 4961 1 914 . 1 1 99 99 VAL HG21 H 1 0.877 0.009 . 2 . . . . . . . . 4961 1 915 . 1 1 99 99 VAL HG22 H 1 0.877 0.009 . 2 . . . . . . . . 4961 1 916 . 1 1 99 99 VAL HG23 H 1 0.877 0.009 . 2 . . . . . . . . 4961 1 917 . 1 1 99 99 VAL CG1 C 13 21.554 0.000 . 2 . . . . . . . . 4961 1 918 . 1 1 99 99 VAL CG2 C 13 19.932 0.000 . 2 . . . . . . . . 4961 1 919 . 1 1 99 99 VAL C C 13 173.811 0.000 . 1 . . . . . . . . 4961 1 920 . 1 1 100 100 LEU N N 15 128.479 0.192 . 1 . . . . . . . . 4961 1 921 . 1 1 100 100 LEU H H 1 9.954 0.010 . 1 . . . . . . . . 4961 1 922 . 1 1 100 100 LEU CA C 13 54.496 0.040 . 1 . . . . . . . . 4961 1 923 . 1 1 100 100 LEU HA H 1 4.631 0.023 . 1 . . . . . . . . 4961 1 924 . 1 1 100 100 LEU CB C 13 42.029 0.101 . 1 . . . . . . . . 4961 1 925 . 1 1 100 100 LEU CG C 13 27.331 0.000 . 1 . . . . . . . . 4961 1 926 . 1 1 100 100 LEU HG H 1 1.327 0.004 . 1 . . . . . . . . 4961 1 927 . 1 1 100 100 LEU HD11 H 1 1.091 0.000 . 2 . . . . . . . . 4961 1 928 . 1 1 100 100 LEU HD12 H 1 1.091 0.000 . 2 . . . . . . . . 4961 1 929 . 1 1 100 100 LEU HD13 H 1 1.091 0.000 . 2 . . . . . . . . 4961 1 930 . 1 1 100 100 LEU HD21 H 1 0.824 0.000 . 2 . . . . . . . . 4961 1 931 . 1 1 100 100 LEU HD22 H 1 0.824 0.000 . 2 . . . . . . . . 4961 1 932 . 1 1 100 100 LEU HD23 H 1 0.824 0.000 . 2 . . . . . . . . 4961 1 933 . 1 1 100 100 LEU CD1 C 13 25.608 0.000 . 2 . . . . . . . . 4961 1 934 . 1 1 100 100 LEU C C 13 174.768 0.000 . 1 . . . . . . . . 4961 1 935 . 1 1 101 101 VAL N N 15 125.211 0.055 . 1 . . . . . . . . 4961 1 936 . 1 1 101 101 VAL H H 1 8.705 0.014 . 1 . . . . . . . . 4961 1 937 . 1 1 101 101 VAL CA C 13 63.353 0.041 . 1 . . . . . . . . 4961 1 938 . 1 1 101 101 VAL HA H 1 4.188 0.010 . 1 . . . . . . . . 4961 1 939 . 1 1 101 101 VAL CB C 13 33.032 0.078 . 1 . . . . . . . . 4961 1 940 . 1 1 101 101 VAL HB H 1 2.139 0.004 . 1 . . . . . . . . 4961 1 941 . 1 1 101 101 VAL CG1 C 13 21.047 0.000 . 2 . . . . . . . . 4961 1 942 . 1 1 101 101 VAL HG11 H 1 0.952 0.004 . 1 . . . . . . . . 4961 1 943 . 1 1 101 101 VAL HG12 H 1 0.952 0.004 . 1 . . . . . . . . 4961 1 944 . 1 1 101 101 VAL HG13 H 1 0.952 0.004 . 1 . . . . . . . . 4961 1 945 . 1 1 101 101 VAL HG21 H 1 0.952 0.004 . 1 . . . . . . . . 4961 1 946 . 1 1 101 101 VAL HG22 H 1 0.952 0.004 . 1 . . . . . . . . 4961 1 947 . 1 1 101 101 VAL HG23 H 1 0.952 0.004 . 1 . . . . . . . . 4961 1 948 . 1 1 101 101 VAL C C 13 175.939 0.000 . 1 . . . . . . . . 4961 1 949 . 1 1 102 102 SER N N 15 111.263 0.198 . 1 . . . . . . . . 4961 1 950 . 1 1 102 102 SER H H 1 7.593 0.014 . 1 . . . . . . . . 4961 1 951 . 1 1 102 102 SER CA C 13 57.727 0.061 . 1 . . . . . . . . 4961 1 952 . 1 1 102 102 SER HA H 1 4.551 0.009 . 1 . . . . . . . . 4961 1 953 . 1 1 102 102 SER CB C 13 64.604 0.028 . 1 . . . . . . . . 4961 1 954 . 1 1 102 102 SER C C 13 171.193 0.000 . 1 . . . . . . . . 4961 1 955 . 1 1 103 103 LEU N N 15 120.179 0.051 . 1 . . . . . . . . 4961 1 956 . 1 1 103 103 LEU H H 1 8.670 0.011 . 1 . . . . . . . . 4961 1 957 . 1 1 103 103 LEU CA C 13 52.569 0.043 . 1 . . . . . . . . 4961 1 958 . 1 1 103 103 LEU HA H 1 5.271 0.009 . 1 . . . . . . . . 4961 1 959 . 1 1 103 103 LEU CB C 13 45.101 0.032 . 1 . . . . . . . . 4961 1 960 . 1 1 103 103 LEU HB2 H 1 1.919 0.000 . 2 . . . . . . . . 4961 1 961 . 1 1 103 103 LEU HB3 H 1 1.821 0.000 . 2 . . . . . . . . 4961 1 962 . 1 1 103 103 LEU CG C 13 27.230 0.000 . 1 . . . . . . . . 4961 1 963 . 1 1 103 103 LEU HG H 1 1.851 0.004 . 1 . . . . . . . . 4961 1 964 . 1 1 103 103 LEU CD1 C 13 24.695 0.000 . 2 . . . . . . . . 4961 1 965 . 1 1 103 103 LEU CD2 C 13 21.757 0.000 . 1 . . . . . . . . 4961 1 966 . 1 1 103 103 LEU HD11 H 1 0.996 0.000 . 1 . . . . . . . . 4961 1 967 . 1 1 103 103 LEU HD12 H 1 0.996 0.000 . 1 . . . . . . . . 4961 1 968 . 1 1 103 103 LEU HD13 H 1 0.996 0.000 . 1 . . . . . . . . 4961 1 969 . 1 1 103 103 LEU HD21 H 1 0.996 0.000 . 1 . . . . . . . . 4961 1 970 . 1 1 103 103 LEU HD22 H 1 0.996 0.000 . 1 . . . . . . . . 4961 1 971 . 1 1 103 103 LEU HD23 H 1 0.996 0.000 . 1 . . . . . . . . 4961 1 972 . 1 1 103 103 LEU C C 13 176.939 0.000 . 1 . . . . . . . . 4961 1 973 . 1 1 104 104 ARG N N 15 118.744 0.167 . 1 . . . . . . . . 4961 1 974 . 1 1 104 104 ARG H H 1 8.118 0.015 . 1 . . . . . . . . 4961 1 975 . 1 1 104 104 ARG CA C 13 55.529 0.043 . 1 . . . . . . . . 4961 1 976 . 1 1 104 104 ARG HA H 1 4.411 0.008 . 1 . . . . . . . . 4961 1 977 . 1 1 104 104 ARG CB C 13 29.732 0.032 . 1 . . . . . . . . 4961 1 978 . 1 1 104 104 ARG CG C 13 28.345 0.000 . 1 . . . . . . . . 4961 1 979 . 1 1 104 104 ARG HG2 H 1 1.410 0.000 . 1 . . . . . . . . 4961 1 980 . 1 1 104 104 ARG HG3 H 1 1.292 0.000 . 1 . . . . . . . . 4961 1 981 . 1 1 104 104 ARG CD C 13 42.940 0.000 . 1 . . . . . . . . 4961 1 982 . 1 1 104 104 ARG HD2 H 1 3.217 0.000 . 1 . . . . . . . . 4961 1 983 . 1 1 104 104 ARG HD3 H 1 3.074 0.000 . 1 . . . . . . . . 4961 1 984 . 1 1 104 104 ARG C C 13 174.236 0.000 . 1 . . . . . . . . 4961 1 985 . 1 1 105 105 SER N N 15 115.666 0.169 . 1 . . . . . . . . 4961 1 986 . 1 1 105 105 SER H H 1 7.664 0.015 . 1 . . . . . . . . 4961 1 987 . 1 1 105 105 SER CA C 13 58.086 0.040 . 1 . . . . . . . . 4961 1 988 . 1 1 105 105 SER HA H 1 4.278 0.013 . 1 . . . . . . . . 4961 1 989 . 1 1 105 105 SER CB C 13 65.228 0.011 . 1 . . . . . . . . 4961 1 990 . 1 1 105 105 SER HB2 H 1 3.745 0.000 . 2 . . . . . . . . 4961 1 991 . 1 1 105 105 SER HB3 H 1 3.624 0.000 . 2 . . . . . . . . 4961 1 992 . 1 1 105 105 SER C C 13 171.470 0.000 . 1 . . . . . . . . 4961 1 993 . 1 1 106 106 ASP N N 15 117.584 0.172 . 1 . . . . . . . . 4961 1 994 . 1 1 106 106 ASP H H 1 8.343 0.013 . 1 . . . . . . . . 4961 1 995 . 1 1 106 106 ASP CA C 13 53.900 0.061 . 1 . . . . . . . . 4961 1 996 . 1 1 106 106 ASP HA H 1 5.141 0.007 . 1 . . . . . . . . 4961 1 997 . 1 1 106 106 ASP CB C 13 42.445 0.090 . 1 . . . . . . . . 4961 1 998 . 1 1 106 106 ASP HB2 H 1 3.023 0.004 . 2 . . . . . . . . 4961 1 999 . 1 1 106 106 ASP HB3 H 1 2.237 0.004 . 2 . . . . . . . . 4961 1 1000 . 1 1 106 106 ASP C C 13 170.831 0.000 . 1 . . . . . . . . 4961 1 1001 . 1 1 107 107 GLN N N 15 111.712 0.148 . 1 . . . . . . . . 4961 1 1002 . 1 1 107 107 GLN H H 1 8.113 0.011 . 1 . . . . . . . . 4961 1 1003 . 1 1 107 107 GLN CA C 13 54.135 0.081 . 1 . . . . . . . . 4961 1 1004 . 1 1 107 107 GLN HA H 1 5.004 0.005 . 1 . . . . . . . . 4961 1 1005 . 1 1 107 107 GLN CB C 13 36.159 0.000 . 1 . . . . . . . . 4961 1 1006 . 1 1 107 107 GLN HB2 H 1 2.416 0.004 . 2 . . . . . . . . 4961 1 1007 . 1 1 107 107 GLN HB3 H 1 2.327 0.004 . 2 . . . . . . . . 4961 1 1008 . 1 1 107 107 GLN CG C 13 34.629 0.000 . 1 . . . . . . . . 4961 1 1009 . 1 1 107 107 GLN HG2 H 1 2.148 0.004 . 1 . . . . . . . . 4961 1 1010 . 1 1 107 107 GLN HG3 H 1 2.068 0.004 . 1 . . . . . . . . 4961 1 1011 . 1 1 107 107 GLN C C 13 174.407 0.000 . 1 . . . . . . . . 4961 1 1012 . 1 1 108 108 MET N N 15 121.842 0.187 . 1 . . . . . . . . 4961 1 1013 . 1 1 108 108 MET H H 1 9.524 0.012 . 1 . . . . . . . . 4961 1 1014 . 1 1 108 108 MET CA C 13 54.803 0.041 . 1 . . . . . . . . 4961 1 1015 . 1 1 108 108 MET HA H 1 4.771 0.020 . 1 . . . . . . . . 4961 1 1016 . 1 1 108 108 MET CB C 13 38.177 0.000 . 1 . . . . . . . . 4961 1 1017 . 1 1 108 108 MET HB2 H 1 2.186 0.000 . 2 . . . . . . . . 4961 1 1018 . 1 1 108 108 MET HB3 H 1 1.941 0.000 . 2 . . . . . . . . 4961 1 1019 . 1 1 108 108 MET CG C 13 30.879 0.000 . 1 . . . . . . . . 4961 1 1020 . 1 1 108 108 MET HG2 H 1 3.104 0.004 . 1 . . . . . . . . 4961 1 1021 . 1 1 108 108 MET HG3 H 1 2.818 0.004 . 1 . . . . . . . . 4961 1 1022 . 1 1 108 108 MET C C 13 175.024 0.000 . 1 . . . . . . . . 4961 1 1023 . 1 1 109 109 THR N N 15 118.024 0.174 . 1 . . . . . . . . 4961 1 1024 . 1 1 109 109 THR H H 1 8.666 0.014 . 1 . . . . . . . . 4961 1 1025 . 1 1 109 109 THR CA C 13 61.417 0.043 . 1 . . . . . . . . 4961 1 1026 . 1 1 109 109 THR HA H 1 4.500 0.010 . 1 . . . . . . . . 4961 1 1027 . 1 1 109 109 THR CB C 13 69.286 0.000 . 1 . . . . . . . . 4961 1 1028 . 1 1 109 109 THR HB H 1 4.480 0.000 . 1 . . . . . . . . 4961 1 1029 . 1 1 109 109 THR C C 13 175.151 0.000 . 1 . . . . . . . . 4961 1 1030 . 1 1 110 110 LEU N N 15 123.953 0.112 . 1 . . . . . . . . 4961 1 1031 . 1 1 110 110 LEU H H 1 8.689 0.013 . 1 . . . . . . . . 4961 1 1032 . 1 1 110 110 LEU CA C 13 58.335 0.040 . 1 . . . . . . . . 4961 1 1033 . 1 1 110 110 LEU HA H 1 3.976 0.026 . 1 . . . . . . . . 4961 1 1034 . 1 1 110 110 LEU CB C 13 42.122 0.007 . 1 . . . . . . . . 4961 1 1035 . 1 1 110 110 LEU CG C 13 27.129 0.000 . 1 . . . . . . . . 4961 1 1036 . 1 1 110 110 LEU HG H 1 1.461 0.004 . 1 . . . . . . . . 4961 1 1037 . 1 1 110 110 LEU CD1 C 13 25.304 0.000 . 2 . . . . . . . . 4961 1 1038 . 1 1 110 110 LEU HD11 H 1 0.716 0.000 . 1 . . . . . . . . 4961 1 1039 . 1 1 110 110 LEU HD12 H 1 0.716 0.000 . 1 . . . . . . . . 4961 1 1040 . 1 1 110 110 LEU HD13 H 1 0.716 0.000 . 1 . . . . . . . . 4961 1 1041 . 1 1 110 110 LEU HD21 H 1 0.716 0.000 . 1 . . . . . . . . 4961 1 1042 . 1 1 110 110 LEU HD22 H 1 0.716 0.000 . 1 . . . . . . . . 4961 1 1043 . 1 1 110 110 LEU HD23 H 1 0.716 0.000 . 1 . . . . . . . . 4961 1 1044 . 1 1 110 110 LEU C C 13 177.811 0.000 . 1 . . . . . . . . 4961 1 1045 . 1 1 111 111 GLN N N 15 118.710 0.049 . 1 . . . . . . . . 4961 1 1046 . 1 1 111 111 GLN H H 1 9.337 0.012 . 1 . . . . . . . . 4961 1 1047 . 1 1 111 111 GLN CA C 13 58.794 0.045 . 1 . . . . . . . . 4961 1 1048 . 1 1 111 111 GLN HA H 1 3.963 0.011 . 1 . . . . . . . . 4961 1 1049 . 1 1 111 111 GLN CB C 13 28.142 0.102 . 1 . . . . . . . . 4961 1 1050 . 1 1 111 111 GLN HB2 H 1 2.108 0.000 . 2 . . . . . . . . 4961 1 1051 . 1 1 111 111 GLN HB3 H 1 1.960 0.000 . 2 . . . . . . . . 4961 1 1052 . 1 1 111 111 GLN CG C 13 33.311 0.000 . 1 . . . . . . . . 4961 1 1053 . 1 1 111 111 GLN HG2 H 1 2.330 0.000 . 1 . . . . . . . . 4961 1 1054 . 1 1 111 111 GLN HG3 H 1 2.470 0.000 . 1 . . . . . . . . 4961 1 1055 . 1 1 111 111 GLN C C 13 177.045 0.000 . 1 . . . . . . . . 4961 1 1056 . 1 1 112 112 ASP N N 15 122.347 0.161 . 1 . . . . . . . . 4961 1 1057 . 1 1 112 112 ASP H H 1 7.464 0.016 . 1 . . . . . . . . 4961 1 1058 . 1 1 112 112 ASP CA C 13 56.922 0.063 . 1 . . . . . . . . 4961 1 1059 . 1 1 112 112 ASP HA H 1 4.148 0.016 . 1 . . . . . . . . 4961 1 1060 . 1 1 112 112 ASP CB C 13 38.647 0.138 . 1 . . . . . . . . 4961 1 1061 . 1 1 112 112 ASP HB2 H 1 2.788 0.004 . 2 . . . . . . . . 4961 1 1062 . 1 1 112 112 ASP HB3 H 1 2.689 0.004 . 2 . . . . . . . . 4961 1 1063 . 1 1 112 112 ASP C C 13 177.620 0.000 . 1 . . . . . . . . 4961 1 1064 . 1 1 113 113 ALA N N 15 121.461 0.162 . 1 . . . . . . . . 4961 1 1065 . 1 1 113 113 ALA H H 1 8.314 0.015 . 1 . . . . . . . . 4961 1 1066 . 1 1 113 113 ALA CA C 13 55.013 0.054 . 1 . . . . . . . . 4961 1 1067 . 1 1 113 113 ALA HA H 1 4.111 0.012 . 1 . . . . . . . . 4961 1 1068 . 1 1 113 113 ALA HB1 H 1 1.755 0.004 . 1 . . . . . . . . 4961 1 1069 . 1 1 113 113 ALA HB2 H 1 1.755 0.004 . 1 . . . . . . . . 4961 1 1070 . 1 1 113 113 ALA HB3 H 1 1.755 0.004 . 1 . . . . . . . . 4961 1 1071 . 1 1 113 113 ALA CB C 13 19.978 0.057 . 1 . . . . . . . . 4961 1 1072 . 1 1 113 113 ALA C C 13 178.322 0.000 . 1 . . . . . . . . 4961 1 1073 . 1 1 114 114 LYS N N 15 119.756 0.174 . 1 . . . . . . . . 4961 1 1074 . 1 1 114 114 LYS H H 1 8.392 0.014 . 1 . . . . . . . . 4961 1 1075 . 1 1 114 114 LYS CA C 13 61.463 0.040 . 1 . . . . . . . . 4961 1 1076 . 1 1 114 114 LYS HA H 1 3.698 0.013 . 1 . . . . . . . . 4961 1 1077 . 1 1 114 114 LYS CB C 13 33.240 0.072 . 1 . . . . . . . . 4961 1 1078 . 1 1 114 114 LYS HB2 H 1 2.243 0.000 . 2 . . . . . . . . 4961 1 1079 . 1 1 114 114 LYS HB3 H 1 1.712 0.000 . 2 . . . . . . . . 4961 1 1080 . 1 1 114 114 LYS CG C 13 25.406 0.000 . 1 . . . . . . . . 4961 1 1081 . 1 1 114 114 LYS HG2 H 1 1.200 0.000 . 2 . . . . . . . . 4961 1 1082 . 1 1 114 114 LYS HG3 H 1 0.900 0.000 . 2 . . . . . . . . 4961 1 1083 . 1 1 114 114 LYS CD C 13 31.082 0.000 . 1 . . . . . . . . 4961 1 1084 . 1 1 114 114 LYS HD2 H 1 1.783 0.000 . 2 . . . . . . . . 4961 1 1085 . 1 1 114 114 LYS HD3 H 1 1.526 0.000 . 2 . . . . . . . . 4961 1 1086 . 1 1 114 114 LYS CE C 13 41.521 0.000 . 1 . . . . . . . . 4961 1 1087 . 1 1 114 114 LYS HE2 H 1 3.235 0.000 . 2 . . . . . . . . 4961 1 1088 . 1 1 114 114 LYS HE3 H 1 3.119 0.000 . 2 . . . . . . . . 4961 1 1089 . 1 1 114 114 LYS C C 13 176.755 0.000 . 1 . . . . . . . . 4961 1 1090 . 1 1 115 115 VAL N N 15 118.253 0.154 . 1 . . . . . . . . 4961 1 1091 . 1 1 115 115 VAL H H 1 7.324 0.017 . 1 . . . . . . . . 4961 1 1092 . 1 1 115 115 VAL CA C 13 66.002 0.091 . 1 . . . . . . . . 4961 1 1093 . 1 1 115 115 VAL HA H 1 3.671 0.011 . 1 . . . . . . . . 4961 1 1094 . 1 1 115 115 VAL CB C 13 32.097 0.002 . 1 . . . . . . . . 4961 1 1095 . 1 1 115 115 VAL HB H 1 2.345 0.004 . 1 . . . . . . . . 4961 1 1096 . 1 1 115 115 VAL CG1 C 13 23.074 0.000 . 2 . . . . . . . . 4961 1 1097 . 1 1 115 115 VAL CG2 C 13 21.047 0.000 . 2 . . . . . . . . 4961 1 1098 . 1 1 115 115 VAL HG11 H 1 1.184 0.004 . 1 . . . . . . . . 4961 1 1099 . 1 1 115 115 VAL HG12 H 1 1.184 0.004 . 1 . . . . . . . . 4961 1 1100 . 1 1 115 115 VAL HG13 H 1 1.184 0.004 . 1 . . . . . . . . 4961 1 1101 . 1 1 115 115 VAL HG21 H 1 1.184 0.004 . 1 . . . . . . . . 4961 1 1102 . 1 1 115 115 VAL HG22 H 1 1.184 0.004 . 1 . . . . . . . . 4961 1 1103 . 1 1 115 115 VAL HG23 H 1 1.184 0.004 . 1 . . . . . . . . 4961 1 1104 . 1 1 115 115 VAL C C 13 178.854 0.000 . 1 . . . . . . . . 4961 1 1105 . 1 1 116 116 LEU N N 15 121.148 0.158 . 1 . . . . . . . . 4961 1 1106 . 1 1 116 116 LEU H H 1 7.941 0.016 . 1 . . . . . . . . 4961 1 1107 . 1 1 116 116 LEU CA C 13 57.823 0.046 . 1 . . . . . . . . 4961 1 1108 . 1 1 116 116 LEU HA H 1 3.855 0.023 . 1 . . . . . . . . 4961 1 1109 . 1 1 116 116 LEU CB C 13 41.404 0.117 . 1 . . . . . . . . 4961 1 1110 . 1 1 116 116 LEU HB2 H 1 1.907 0.004 . 2 . . . . . . . . 4961 1 1111 . 1 1 116 116 LEU HB3 H 1 1.818 0.004 . 2 . . . . . . . . 4961 1 1112 . 1 1 116 116 LEU CG C 13 26.825 0.000 . 1 . . . . . . . . 4961 1 1113 . 1 1 116 116 LEU HG H 1 1.282 0.004 . 1 . . . . . . . . 4961 1 1114 . 1 1 116 116 LEU CD1 C 13 25.304 0.000 . 2 . . . . . . . . 4961 1 1115 . 1 1 116 116 LEU CD2 C 13 23.581 0.000 . 2 . . . . . . . . 4961 1 1116 . 1 1 116 116 LEU HD11 H 1 0.761 0.000 . 1 . . . . . . . . 4961 1 1117 . 1 1 116 116 LEU HD12 H 1 0.761 0.000 . 1 . . . . . . . . 4961 1 1118 . 1 1 116 116 LEU HD13 H 1 0.761 0.000 . 1 . . . . . . . . 4961 1 1119 . 1 1 116 116 LEU HD21 H 1 0.761 0.000 . 1 . . . . . . . . 4961 1 1120 . 1 1 116 116 LEU HD22 H 1 0.761 0.000 . 1 . . . . . . . . 4961 1 1121 . 1 1 116 116 LEU HD23 H 1 0.761 0.000 . 1 . . . . . . . . 4961 1 1122 . 1 1 116 116 LEU C C 13 177.599 0.000 . 1 . . . . . . . . 4961 1 1123 . 1 1 117 117 LEU N N 15 117.764 0.021 . 1 . . . . . . . . 4961 1 1124 . 1 1 117 117 LEU H H 1 9.148 0.015 . 1 . . . . . . . . 4961 1 1125 . 1 1 117 117 LEU CA C 13 57.183 0.043 . 1 . . . . . . . . 4961 1 1126 . 1 1 117 117 LEU HA H 1 3.939 0.013 . 1 . . . . . . . . 4961 1 1127 . 1 1 117 117 LEU CB C 13 41.612 0.112 . 1 . . . . . . . . 4961 1 1128 . 1 1 117 117 LEU CG C 13 26.419 0.000 . 1 . . . . . . . . 4961 1 1129 . 1 1 117 117 LEU HG H 1 2.041 0.004 . 1 . . . . . . . . 4961 1 1130 . 1 1 117 117 LEU HD11 H 1 1.306 0.000 . 2 . . . . . . . . 4961 1 1131 . 1 1 117 117 LEU HD12 H 1 1.306 0.000 . 2 . . . . . . . . 4961 1 1132 . 1 1 117 117 LEU HD13 H 1 1.306 0.000 . 2 . . . . . . . . 4961 1 1133 . 1 1 117 117 LEU HD21 H 1 0.779 0.000 . 2 . . . . . . . . 4961 1 1134 . 1 1 117 117 LEU HD22 H 1 0.779 0.000 . 2 . . . . . . . . 4961 1 1135 . 1 1 117 117 LEU HD23 H 1 0.779 0.000 . 2 . . . . . . . . 4961 1 1136 . 1 1 117 117 LEU CD1 C 13 25.811 0.000 . 2 . . . . . . . . 4961 1 1137 . 1 1 117 117 LEU CD2 C 13 22.365 0.000 . 2 . . . . . . . . 4961 1 1138 . 1 1 117 117 LEU C C 13 178.727 0.000 . 1 . . . . . . . . 4961 1 1139 . 1 1 118 118 GLU N N 15 119.072 0.175 . 1 . . . . . . . . 4961 1 1140 . 1 1 118 118 GLU H H 1 8.364 0.018 . 1 . . . . . . . . 4961 1 1141 . 1 1 118 118 GLU CA C 13 59.930 0.050 . 1 . . . . . . . . 4961 1 1142 . 1 1 118 118 GLU HA H 1 3.708 0.009 . 1 . . . . . . . . 4961 1 1143 . 1 1 118 118 GLU CB C 13 27.826 0.000 . 1 . . . . . . . . 4961 1 1144 . 1 1 118 118 GLU CG C 13 38.683 0.000 . 1 . . . . . . . . 4961 1 1145 . 1 1 118 118 GLU C C 13 178.684 0.000 . 1 . . . . . . . . 4961 1 1146 . 1 1 119 119 ALA N N 15 125.443 0.073 . 1 . . . . . . . . 4961 1 1147 . 1 1 119 119 ALA H H 1 7.710 0.016 . 1 . . . . . . . . 4961 1 1148 . 1 1 119 119 ALA CA C 13 55.182 0.058 . 1 . . . . . . . . 4961 1 1149 . 1 1 119 119 ALA HA H 1 4.176 0.009 . 1 . . . . . . . . 4961 1 1150 . 1 1 119 119 ALA HB1 H 1 1.496 0.004 . 1 . . . . . . . . 4961 1 1151 . 1 1 119 119 ALA HB2 H 1 1.496 0.004 . 1 . . . . . . . . 4961 1 1152 . 1 1 119 119 ALA HB3 H 1 1.496 0.004 . 1 . . . . . . . . 4961 1 1153 . 1 1 119 119 ALA CB C 13 17.637 0.066 . 1 . . . . . . . . 4961 1 1154 . 1 1 119 119 ALA C C 13 179.471 0.000 . 1 . . . . . . . . 4961 1 1155 . 1 1 120 120 ALA N N 15 122.247 0.130 . 1 . . . . . . . . 4961 1 1156 . 1 1 120 120 ALA H H 1 7.760 0.016 . 1 . . . . . . . . 4961 1 1157 . 1 1 120 120 ALA CA C 13 55.025 0.068 . 1 . . . . . . . . 4961 1 1158 . 1 1 120 120 ALA HA H 1 4.152 0.018 . 1 . . . . . . . . 4961 1 1159 . 1 1 120 120 ALA HB1 H 1 1.630 0.004 . 1 . . . . . . . . 4961 1 1160 . 1 1 120 120 ALA HB2 H 1 1.630 0.004 . 1 . . . . . . . . 4961 1 1161 . 1 1 120 120 ALA HB3 H 1 1.630 0.004 . 1 . . . . . . . . 4961 1 1162 . 1 1 120 120 ALA CB C 13 18.469 0.044 . 1 . . . . . . . . 4961 1 1163 . 1 1 120 120 ALA C C 13 179.748 0.000 . 1 . . . . . . . . 4961 1 1164 . 1 1 121 121 LEU N N 15 121.684 0.174 . 1 . . . . . . . . 4961 1 1165 . 1 1 121 121 LEU H H 1 8.486 0.014 . 1 . . . . . . . . 4961 1 1166 . 1 1 121 121 LEU CA C 13 57.587 0.043 . 1 . . . . . . . . 4961 1 1167 . 1 1 121 121 LEU HA H 1 3.927 0.009 . 1 . . . . . . . . 4961 1 1168 . 1 1 121 121 LEU CB C 13 42.029 0.101 . 1 . . . . . . . . 4961 1 1169 . 1 1 121 121 LEU HB2 H 1 1.657 0.000 . 2 . . . . . . . . 4961 1 1170 . 1 1 121 121 LEU HB3 H 1 1.390 0.000 . 2 . . . . . . . . 4961 1 1171 . 1 1 121 121 LEU CG C 13 27.027 0.000 . 1 . . . . . . . . 4961 1 1172 . 1 1 121 121 LEU HG H 1 1.407 0.004 . 1 . . . . . . . . 4961 1 1173 . 1 1 121 121 LEU HD11 H 1 0.752 0.000 . 2 . . . . . . . . 4961 1 1174 . 1 1 121 121 LEU HD12 H 1 0.752 0.000 . 2 . . . . . . . . 4961 1 1175 . 1 1 121 121 LEU HD13 H 1 0.752 0.000 . 2 . . . . . . . . 4961 1 1176 . 1 1 121 121 LEU HD21 H 1 0.350 0.000 . 2 . . . . . . . . 4961 1 1177 . 1 1 121 121 LEU HD22 H 1 0.350 0.000 . 2 . . . . . . . . 4961 1 1178 . 1 1 121 121 LEU HD23 H 1 0.350 0.000 . 2 . . . . . . . . 4961 1 1179 . 1 1 121 121 LEU CD1 C 13 25.102 0.000 . 2 . . . . . . . . 4961 1 1180 . 1 1 121 121 LEU CD2 C 13 23.480 0.000 . 2 . . . . . . . . 4961 1 1181 . 1 1 121 121 LEU C C 13 178.535 0.000 . 1 . . . . . . . . 4961 1 1182 . 1 1 122 122 ARG N N 15 121.579 0.057 . 1 . . . . . . . . 4961 1 1183 . 1 1 122 122 ARG H H 1 7.879 0.015 . 1 . . . . . . . . 4961 1 1184 . 1 1 122 122 ARG CA C 13 58.876 0.048 . 1 . . . . . . . . 4961 1 1185 . 1 1 122 122 ARG HA H 1 4.076 0.012 . 1 . . . . . . . . 4961 1 1186 . 1 1 122 122 ARG CB C 13 30.015 0.053 . 1 . . . . . . . . 4961 1 1187 . 1 1 122 122 ARG CG C 13 27.534 0.000 . 1 . . . . . . . . 4961 1 1188 . 1 1 122 122 ARG HG2 H 1 1.784 0.000 . 1 . . . . . . . . 4961 1 1189 . 1 1 122 122 ARG HG3 H 1 1.557 0.000 . 1 . . . . . . . . 4961 1 1190 . 1 1 122 122 ARG CD C 13 43.548 0.000 . 1 . . . . . . . . 4961 1 1191 . 1 1 122 122 ARG C C 13 177.854 0.000 . 1 . . . . . . . . 4961 1 1192 . 1 1 123 123 GLN N N 15 119.223 0.166 . 1 . . . . . . . . 4961 1 1193 . 1 1 123 123 GLN H H 1 7.737 0.015 . 1 . . . . . . . . 4961 1 1194 . 1 1 123 123 GLN CA C 13 57.653 0.041 . 1 . . . . . . . . 4961 1 1195 . 1 1 123 123 GLN HA H 1 4.256 0.013 . 1 . . . . . . . . 4961 1 1196 . 1 1 123 123 GLN CB C 13 29.025 0.131 . 1 . . . . . . . . 4961 1 1197 . 1 1 123 123 GLN CG C 13 34.426 0.000 . 1 . . . . . . . . 4961 1 1198 . 1 1 123 123 GLN HG2 H 1 2.523 0.000 . 1 . . . . . . . . 4961 1 1199 . 1 1 123 123 GLN HG3 H 1 2.452 0.000 . 1 . . . . . . . . 4961 1 1200 . 1 1 123 123 GLN C C 13 176.769 0.000 . 1 . . . . . . . . 4961 1 1201 . 1 1 124 124 GLU N N 15 120.721 0.180 . 1 . . . . . . . . 4961 1 1202 . 1 1 124 124 GLU H H 1 8.031 0.014 . 1 . . . . . . . . 4961 1 1203 . 1 1 124 124 GLU CA C 13 57.884 0.086 . 1 . . . . . . . . 4961 1 1204 . 1 1 124 124 GLU HA H 1 4.272 0.009 . 1 . . . . . . . . 4961 1 1205 . 1 1 124 124 GLU CB C 13 29.858 0.109 . 1 . . . . . . . . 4961 1 1206 . 1 1 124 124 GLU HB2 H 1 2.203 0.000 . 2 . . . . . . . . 4961 1 1207 . 1 1 124 124 GLU HB3 H 1 2.108 0.000 . 2 . . . . . . . . 4961 1 1208 . 1 1 124 124 GLU CG C 13 35.632 0.000 . 1 . . . . . . . . 4961 1 1209 . 1 1 124 124 GLU HG2 H 1 2.364 0.000 . 1 . . . . . . . . 4961 1 1210 . 1 1 124 124 GLU HG3 H 1 2.304 0.000 . 1 . . . . . . . . 4961 1 1211 . 1 1 124 124 GLU C C 13 177.002 0.000 . 1 . . . . . . . . 4961 1 1212 . 1 1 125 125 SER N N 15 115.917 0.165 . 1 . . . . . . . . 4961 1 1213 . 1 1 125 125 SER H H 1 8.168 0.014 . 1 . . . . . . . . 4961 1 1214 . 1 1 125 125 SER CA C 13 59.550 0.042 . 1 . . . . . . . . 4961 1 1215 . 1 1 125 125 SER HA H 1 4.390 0.008 . 1 . . . . . . . . 4961 1 1216 . 1 1 125 125 SER CB C 13 63.511 0.004 . 1 . . . . . . . . 4961 1 1217 . 1 1 125 125 SER HB2 H 1 4.810 0.008 . 2 . . . . . . . . 4961 1 1218 . 1 1 125 125 SER HB3 H 1 4.675 0.005 . 2 . . . . . . . . 4961 1 1219 . 1 1 125 125 SER C C 13 175.258 0.000 . 1 . . . . . . . . 4961 1 1220 . 1 1 126 126 GLY N N 15 111.032 0.163 . 1 . . . . . . . . 4961 1 1221 . 1 1 126 126 GLY H H 1 8.184 0.019 . 1 . . . . . . . . 4961 1 1222 . 1 1 126 126 GLY CA C 13 45.616 0.042 . 1 . . . . . . . . 4961 1 1223 . 1 1 126 126 GLY C C 13 173.874 0.000 . 1 . . . . . . . . 4961 1 1224 . 1 1 127 127 ALA N N 15 124.055 1.237 . 1 . . . . . . . . 4961 1 1225 . 1 1 127 127 ALA H H 1 8.079 0.059 . 1 . . . . . . . . 4961 1 1226 . 1 1 127 127 ALA CA C 13 52.829 0.040 . 1 . . . . . . . . 4961 1 1227 . 1 1 127 127 ALA HA H 1 4.355 0.017 . 1 . . . . . . . . 4961 1 1228 . 1 1 127 127 ALA HB1 H 1 1.462 0.004 . 1 . . . . . . . . 4961 1 1229 . 1 1 127 127 ALA HB2 H 1 1.462 0.004 . 1 . . . . . . . . 4961 1 1230 . 1 1 127 127 ALA HB3 H 1 1.462 0.004 . 1 . . . . . . . . 4961 1 1231 . 1 1 127 127 ALA CB C 13 18.864 0.016 . 1 . . . . . . . . 4961 1 1232 . 1 1 127 127 ALA C C 13 177.556 0.000 . 1 . . . . . . . . 4961 1 1233 . 1 1 128 128 ARG N N 15 120.483 0.179 . 1 . . . . . . . . 4961 1 1234 . 1 1 128 128 ARG H H 1 8.250 0.017 . 1 . . . . . . . . 4961 1 1235 . 1 1 128 128 ARG CA C 13 56.533 0.040 . 1 . . . . . . . . 4961 1 1236 . 1 1 128 128 ARG HA H 1 4.321 0.017 . 1 . . . . . . . . 4961 1 1237 . 1 1 128 128 ARG CB C 13 30.533 0.143 . 1 . . . . . . . . 4961 1 1238 . 1 1 128 128 ARG CG C 13 27.230 0.000 . 1 . . . . . . . . 4961 1 1239 . 1 1 128 128 ARG CD C 13 43.548 0.000 . 1 . . . . . . . . 4961 1 1240 . 1 1 128 128 ARG C C 13 176.577 0.000 . 1 . . . . . . . . 4961 1 1241 . 1 1 129 129 GLY N N 15 110.290 0.157 . 1 . . . . . . . . 4961 1 1242 . 1 1 129 129 GLY H H 1 8.374 0.013 . 1 . . . . . . . . 4961 1 1243 . 1 1 129 129 GLY CA C 13 45.303 0.038 . 1 . . . . . . . . 4961 1 1244 . 1 1 129 129 GLY C C 13 173.683 0.000 . 1 . . . . . . . . 4961 1 1245 . 1 1 130 130 SER N N 15 116.388 0.181 . 1 . . . . . . . . 4961 1 1246 . 1 1 130 130 SER H H 1 8.185 0.013 . 1 . . . . . . . . 4961 1 1247 . 1 1 130 130 SER CA C 13 58.323 0.053 . 1 . . . . . . . . 4961 1 1248 . 1 1 130 130 SER HA H 1 4.391 0.004 . 1 . . . . . . . . 4961 1 1249 . 1 1 130 130 SER CB C 13 63.701 0.000 . 1 . . . . . . . . 4961 1 stop_ save_