data_5014 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5014 _Entry.Title ; Sequence Specific Resonance Assignment of the Central Domain of Cardiac Myosin Binding Protein C (MyBP-C) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-05-21 _Entry.Accession_date 2001-05-21 _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 Seraphina Idowu . M . 5014 2 Mathias Gautel . . . 5014 3 Mark Pfuhl . . . 5014 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5014 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 745 5014 '13C chemical shifts' 480 5014 '15N chemical shifts' 140 5014 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2005-02-16 . update author 'update of the chemical shift data tables' 5014 2 . . 2001-05-22 . original author 'original release' 5014 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5014 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21880672 _Citation.DOI . _Citation.PubMed_ID 11883787 _Citation.Full_citation . _Citation.Title ; Sequence Specific Resonance Assignment of the Central Domain of Cardiac Myosin Binding Protein C (MyBP-C) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 22 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 199 _Citation.Page_last 200 _Citation.Year 2002 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Seraphina Idowu . M. . 5014 1 2 Mathias Gautel . . . 5014 1 3 Mark Pfuhl . . . 5014 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID muscle 5014 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cC5 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cC5 _Assembly.Entry_ID 5014 _Assembly.ID 1 _Assembly.Name 'MyBP-C cC5' _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 monomer 5014 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 cC5 1 $cC5 . . . native . . . . . 5014 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'MyBP-C cC5' system 5014 1 cC5 abbreviation 5014 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'myosin binding protein' 5014 1 'muscle protein' 5014 1 'regulatory protein' 5014 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cC5 _Entity.Sf_category entity _Entity.Sf_framecode cC5 _Entity.Entry_ID 5014 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'domain 5 of cardiac myosin binding protein C' _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 ; RQEPPKIHLDCPGRIPDTIV VVAGNKLRLDVPISGDPAPT VIWQKAITQGNKAPARPAPD APEDTGDSDEWVFDKKLLCE TEGRVRVETTKDRSIFTVEG AEKEDEGVYTVTVKNPVGED QVNLTVKVID ; _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 130 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14243.0 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1GXE . "Central Domain Of Cardiac Myosin Binding Protein C" . . . . . 100.00 139 100.00 100.00 5.19e-87 . . . . 5014 1 2 no DBJ BAF84258 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 1274 99.23 100.00 1.18e-78 . . . . 5014 1 3 no DBJ BAG60177 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 808 100.00 100.00 3.24e-81 . . . . 5014 1 4 no EMBL CAA58882 . "cardiac myosin-binding protein C [Homo sapiens]" . . . . . 100.00 1274 100.00 100.00 2.85e-79 . . . . 5014 1 5 no EMBL CAA71216 . "myosin binding protein C gene [Homo sapiens]" . . . . . 100.00 1274 100.00 100.00 3.09e-79 . . . . 5014 1 6 no GB AAC04620 . "cardiac myosin binding protein-C [Homo sapiens]" . . . . . 100.00 1274 100.00 100.00 2.76e-79 . . . . 5014 1 7 no GB AAI36544 . "Myosin binding protein C, cardiac [Homo sapiens]" . . . . . 100.00 1274 100.00 100.00 2.76e-79 . . . . 5014 1 8 no GB AAI36547 . "Myosin binding protein C, cardiac [Homo sapiens]" . . . . . 100.00 1274 100.00 100.00 2.76e-79 . . . . 5014 1 9 no GB AAI42686 . "Myosin binding protein C, cardiac [Homo sapiens]" . . . . . 100.00 1274 100.00 100.00 2.76e-79 . . . . 5014 1 10 no GB AAI51212 . "Myosin binding protein C, cardiac [Homo sapiens]" . . . . . 100.00 1274 100.00 100.00 2.76e-79 . . . . 5014 1 11 no REF NP_000247 . "myosin-binding protein C, cardiac-type [Homo sapiens]" . . . . . 100.00 1274 100.00 100.00 2.76e-79 . . . . 5014 1 12 no REF XP_002808117 . "PREDICTED: LOW QUALITY PROTEIN: myosin-binding protein C, cardiac-type-like [Macaca mulatta]" . . . . . 100.00 1281 97.69 99.23 1.35e-77 . . . . 5014 1 13 no REF XP_002821860 . "PREDICTED: myosin-binding protein C, cardiac-type isoform X2 [Pongo abelii]" . . . . . 100.00 1274 100.00 100.00 1.72e-79 . . . . 5014 1 14 no REF XP_003278987 . "PREDICTED: myosin-binding protein C, cardiac-type [Nomascus leucogenys]" . . . . . 100.00 881 98.46 99.23 9.13e-80 . . . . 5014 1 15 no REF XP_003815230 . "PREDICTED: myosin-binding protein C, cardiac-type [Pan paniscus]" . . . . . 100.00 1274 100.00 100.00 3.06e-79 . . . . 5014 1 16 no SP Q14896 . "RecName: Full=Myosin-binding protein C, cardiac-type; Short=Cardiac MyBP-C; AltName: Full=C-protein, cardiac muscle isoform [Ho" . . . . . 100.00 1274 100.00 100.00 2.76e-79 . . . . 5014 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'domain 5 of cardiac myosin binding protein C' common 5014 1 cC5 abbreviation 5014 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 . ARG . 5014 1 2 . GLN . 5014 1 3 . GLU . 5014 1 4 . PRO . 5014 1 5 . PRO . 5014 1 6 . LYS . 5014 1 7 . ILE . 5014 1 8 . HIS . 5014 1 9 . LEU . 5014 1 10 . ASP . 5014 1 11 . CYS . 5014 1 12 . PRO . 5014 1 13 . GLY . 5014 1 14 . ARG . 5014 1 15 . ILE . 5014 1 16 . PRO . 5014 1 17 . ASP . 5014 1 18 . THR . 5014 1 19 . ILE . 5014 1 20 . VAL . 5014 1 21 . VAL . 5014 1 22 . VAL . 5014 1 23 . ALA . 5014 1 24 . GLY . 5014 1 25 . ASN . 5014 1 26 . LYS . 5014 1 27 . LEU . 5014 1 28 . ARG . 5014 1 29 . LEU . 5014 1 30 . ASP . 5014 1 31 . VAL . 5014 1 32 . PRO . 5014 1 33 . ILE . 5014 1 34 . SER . 5014 1 35 . GLY . 5014 1 36 . ASP . 5014 1 37 . PRO . 5014 1 38 . ALA . 5014 1 39 . PRO . 5014 1 40 . THR . 5014 1 41 . VAL . 5014 1 42 . ILE . 5014 1 43 . TRP . 5014 1 44 . GLN . 5014 1 45 . LYS . 5014 1 46 . ALA . 5014 1 47 . ILE . 5014 1 48 . THR . 5014 1 49 . GLN . 5014 1 50 . GLY . 5014 1 51 . ASN . 5014 1 52 . LYS . 5014 1 53 . ALA . 5014 1 54 . PRO . 5014 1 55 . ALA . 5014 1 56 . ARG . 5014 1 57 . PRO . 5014 1 58 . ALA . 5014 1 59 . PRO . 5014 1 60 . ASP . 5014 1 61 . ALA . 5014 1 62 . PRO . 5014 1 63 . GLU . 5014 1 64 . ASP . 5014 1 65 . THR . 5014 1 66 . GLY . 5014 1 67 . ASP . 5014 1 68 . SER . 5014 1 69 . ASP . 5014 1 70 . GLU . 5014 1 71 . TRP . 5014 1 72 . VAL . 5014 1 73 . PHE . 5014 1 74 . ASP . 5014 1 75 . LYS . 5014 1 76 . LYS . 5014 1 77 . LEU . 5014 1 78 . LEU . 5014 1 79 . CYS . 5014 1 80 . GLU . 5014 1 81 . THR . 5014 1 82 . GLU . 5014 1 83 . GLY . 5014 1 84 . ARG . 5014 1 85 . VAL . 5014 1 86 . ARG . 5014 1 87 . VAL . 5014 1 88 . GLU . 5014 1 89 . THR . 5014 1 90 . THR . 5014 1 91 . LYS . 5014 1 92 . ASP . 5014 1 93 . ARG . 5014 1 94 . SER . 5014 1 95 . ILE . 5014 1 96 . PHE . 5014 1 97 . THR . 5014 1 98 . VAL . 5014 1 99 . GLU . 5014 1 100 . GLY . 5014 1 101 . ALA . 5014 1 102 . GLU . 5014 1 103 . LYS . 5014 1 104 . GLU . 5014 1 105 . ASP . 5014 1 106 . GLU . 5014 1 107 . GLY . 5014 1 108 . VAL . 5014 1 109 . TYR . 5014 1 110 . THR . 5014 1 111 . VAL . 5014 1 112 . THR . 5014 1 113 . VAL . 5014 1 114 . LYS . 5014 1 115 . ASN . 5014 1 116 . PRO . 5014 1 117 . VAL . 5014 1 118 . GLY . 5014 1 119 . GLU . 5014 1 120 . ASP . 5014 1 121 . GLN . 5014 1 122 . VAL . 5014 1 123 . ASN . 5014 1 124 . LEU . 5014 1 125 . THR . 5014 1 126 . VAL . 5014 1 127 . LYS . 5014 1 128 . VAL . 5014 1 129 . ILE . 5014 1 130 . ASP . 5014 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 . ARG 1 1 5014 1 . GLN 2 2 5014 1 . GLU 3 3 5014 1 . PRO 4 4 5014 1 . PRO 5 5 5014 1 . LYS 6 6 5014 1 . ILE 7 7 5014 1 . HIS 8 8 5014 1 . LEU 9 9 5014 1 . ASP 10 10 5014 1 . CYS 11 11 5014 1 . PRO 12 12 5014 1 . GLY 13 13 5014 1 . ARG 14 14 5014 1 . ILE 15 15 5014 1 . PRO 16 16 5014 1 . ASP 17 17 5014 1 . THR 18 18 5014 1 . ILE 19 19 5014 1 . VAL 20 20 5014 1 . VAL 21 21 5014 1 . VAL 22 22 5014 1 . ALA 23 23 5014 1 . GLY 24 24 5014 1 . ASN 25 25 5014 1 . LYS 26 26 5014 1 . LEU 27 27 5014 1 . ARG 28 28 5014 1 . LEU 29 29 5014 1 . ASP 30 30 5014 1 . VAL 31 31 5014 1 . PRO 32 32 5014 1 . ILE 33 33 5014 1 . SER 34 34 5014 1 . GLY 35 35 5014 1 . ASP 36 36 5014 1 . PRO 37 37 5014 1 . ALA 38 38 5014 1 . PRO 39 39 5014 1 . THR 40 40 5014 1 . VAL 41 41 5014 1 . ILE 42 42 5014 1 . TRP 43 43 5014 1 . GLN 44 44 5014 1 . LYS 45 45 5014 1 . ALA 46 46 5014 1 . ILE 47 47 5014 1 . THR 48 48 5014 1 . GLN 49 49 5014 1 . GLY 50 50 5014 1 . ASN 51 51 5014 1 . LYS 52 52 5014 1 . ALA 53 53 5014 1 . PRO 54 54 5014 1 . ALA 55 55 5014 1 . ARG 56 56 5014 1 . PRO 57 57 5014 1 . ALA 58 58 5014 1 . PRO 59 59 5014 1 . ASP 60 60 5014 1 . ALA 61 61 5014 1 . PRO 62 62 5014 1 . GLU 63 63 5014 1 . ASP 64 64 5014 1 . THR 65 65 5014 1 . GLY 66 66 5014 1 . ASP 67 67 5014 1 . SER 68 68 5014 1 . ASP 69 69 5014 1 . GLU 70 70 5014 1 . TRP 71 71 5014 1 . VAL 72 72 5014 1 . PHE 73 73 5014 1 . ASP 74 74 5014 1 . LYS 75 75 5014 1 . LYS 76 76 5014 1 . LEU 77 77 5014 1 . LEU 78 78 5014 1 . CYS 79 79 5014 1 . GLU 80 80 5014 1 . THR 81 81 5014 1 . GLU 82 82 5014 1 . GLY 83 83 5014 1 . ARG 84 84 5014 1 . VAL 85 85 5014 1 . ARG 86 86 5014 1 . VAL 87 87 5014 1 . GLU 88 88 5014 1 . THR 89 89 5014 1 . THR 90 90 5014 1 . LYS 91 91 5014 1 . ASP 92 92 5014 1 . ARG 93 93 5014 1 . SER 94 94 5014 1 . ILE 95 95 5014 1 . PHE 96 96 5014 1 . THR 97 97 5014 1 . VAL 98 98 5014 1 . GLU 99 99 5014 1 . GLY 100 100 5014 1 . ALA 101 101 5014 1 . GLU 102 102 5014 1 . LYS 103 103 5014 1 . GLU 104 104 5014 1 . ASP 105 105 5014 1 . GLU 106 106 5014 1 . GLY 107 107 5014 1 . VAL 108 108 5014 1 . TYR 109 109 5014 1 . THR 110 110 5014 1 . VAL 111 111 5014 1 . THR 112 112 5014 1 . VAL 113 113 5014 1 . LYS 114 114 5014 1 . ASN 115 115 5014 1 . PRO 116 116 5014 1 . VAL 117 117 5014 1 . GLY 118 118 5014 1 . GLU 119 119 5014 1 . ASP 120 120 5014 1 . GLN 121 121 5014 1 . VAL 122 122 5014 1 . ASN 123 123 5014 1 . LEU 124 124 5014 1 . THR 125 125 5014 1 . VAL 126 126 5014 1 . LYS 127 127 5014 1 . VAL 128 128 5014 1 . ILE 129 129 5014 1 . ASP 130 130 5014 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5014 _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 $cC5 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . heart muscle . . . . . . . sarcomere . pET-8a . MYBPC3 . . . . 5014 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 5014 _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 $cC5 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5014 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5014 _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 'domain 5 of cardiac myosin binding protein C' '[U-95% 13C; U-95% 15N]' . . 1 $cC5 . . . 0.7 1.3 mM . . . . 5014 1 2 NaN3 . . . . . . . 0.02 . . % . . . . 5014 1 3 EDTA . . . . . . . 2 . . mM . . . . 5014 1 4 DTT . . . . . . . 4 . . mM . . . . 5014 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5014 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'domain 5 of cardiac myosin binding protein C' '[U-95% 15N]' . . 1 $cC5 . . 1.4 . . mM . . . . 5014 2 2 NaN3 . . . . . . . 0.02 . . % . . . . 5014 2 3 EDTA . . . . . . . 2 . . mM . . . . 5014 2 4 DTT . . . . . . . 4 . . mM . . . . 5014 2 stop_ save_ ####################### # Sample conditions # ####################### save_standard_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode standard_conditions _Sample_condition_list.Entry_ID 5014 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 0.04 n/a 5014 1 temperature 298 0.3 K 5014 1 'ionic strength' 0.1 0.005 M 5014 1 stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 5014 _Software.ID 1 _Software.Name nmrPipe _Software.Version 1.8 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral processing' 5014 1 stop_ save_ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 5014 _Software.ID 2 _Software.Name ANSIG _Software.Version 3.3 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral analysis' 5014 2 stop_ 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 5014 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5014 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5014 _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 Varian UnityPlus . 600 . . . 5014 1 2 NMR_spectrometer_2 Varian UnityPlus . 500 . . . 5014 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 5014 _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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5014 1 2 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5014 1 3 HN(CO)CACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5014 1 4 HN(CO)CA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5014 1 5 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5014 1 6 HN(CA)CO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5014 1 7 '1H 15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5014 1 8 '1H 15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5014 1 9 '1H 13C NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5014 1 10 'HCCH TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5014 1 11 HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5014 1 12 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5014 1 13 TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5014 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 5014 _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 5014 _NMR_spec_expt.ID 2 _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_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5014 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HN(CO)CACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5014 _NMR_spec_expt.ID 4 _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_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5014 _NMR_spec_expt.ID 5 _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_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5014 _NMR_spec_expt.ID 6 _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_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5014 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '1H 15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5014 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '1H 15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5014 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '1H 13C NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5014 _NMR_spec_expt.ID 10 _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_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5014 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 5014 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name 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_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 5014 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name 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_ #################### # 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 5014 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5014 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5014 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5014 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_assign_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assign_1 _Assigned_chem_shift_list.Entry_ID 5014 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $standard_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5014 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ARG N N 15 120.434 0.050 . 1 . . . . . . . . 5014 1 2 . 1 1 1 1 ARG H H 1 7.942 0.005 . 1 . . . . . . . . 5014 1 3 . 1 1 1 1 ARG CA C 13 56.729 0.050 . 1 . . . . . . . . 5014 1 4 . 1 1 1 1 ARG HA H 1 4.120 0.005 . 1 . . . . . . . . 5014 1 5 . 1 1 2 2 GLN N N 15 121.159 0.050 . 1 . . . . . . . . 5014 1 6 . 1 1 2 2 GLN H H 1 8.087 0.005 . 1 . . . . . . . . 5014 1 7 . 1 1 2 2 GLN CA C 13 55.613 0.050 . 1 . . . . . . . . 5014 1 8 . 1 1 2 2 GLN HA H 1 4.266 0.005 . 1 . . . . . . . . 5014 1 9 . 1 1 2 2 GLN C C 13 175.473 0.050 . 1 . . . . . . . . 5014 1 10 . 1 1 2 2 GLN CB C 13 31.043 0.050 . 1 . . . . . . . . 5014 1 11 . 1 1 2 2 GLN HB2 H 1 1.773 0.005 . 2 . . . . . . . . 5014 1 12 . 1 1 2 2 GLN HB3 H 1 1.879 0.005 . 2 . . . . . . . . 5014 1 13 . 1 1 2 2 GLN CG C 13 34.569 0.050 . 1 . . . . . . . . 5014 1 14 . 1 1 2 2 GLN HG2 H 1 2.018 0.005 . 2 . . . . . . . . 5014 1 15 . 1 1 2 2 GLN HG3 H 1 2.158 0.005 . 2 . . . . . . . . 5014 1 16 . 1 1 2 2 GLN NE2 N 15 111.158 0.050 . 1 . . . . . . . . 5014 1 17 . 1 1 2 2 GLN HE21 H 1 7.260 0.005 . 1 . . . . . . . . 5014 1 18 . 1 1 2 2 GLN HE22 H 1 6.514 0.005 . 1 . . . . . . . . 5014 1 19 . 1 1 3 3 GLU N N 15 123.674 0.050 . 1 . . . . . . . . 5014 1 20 . 1 1 3 3 GLU H H 1 9.424 0.005 . 1 . . . . . . . . 5014 1 21 . 1 1 3 3 GLU CA C 13 52.998 0.050 . 1 . . . . . . . . 5014 1 22 . 1 1 3 3 GLU HA H 1 4.739 0.005 . 1 . . . . . . . . 5014 1 23 . 1 1 3 3 GLU C C 13 174.062 0.050 . 1 . . . . . . . . 5014 1 24 . 1 1 3 3 GLU CB C 13 32.546 0.050 . 1 . . . . . . . . 5014 1 25 . 1 1 3 3 GLU HB2 H 1 1.776 0.005 . 2 . . . . . . . . 5014 1 26 . 1 1 3 3 GLU HB3 H 1 1.640 0.005 . 2 . . . . . . . . 5014 1 27 . 1 1 3 3 GLU CG C 13 35.683 0.050 . 1 . . . . . . . . 5014 1 28 . 1 1 3 3 GLU HG2 H 1 2.059 0.005 . 1 . . . . . . . . 5014 1 29 . 1 1 4 4 PRO CA C 13 62.954 0.050 . 1 . . . . . . . . 5014 1 30 . 1 1 4 4 PRO HA H 1 4.401 0.005 . 1 . . . . . . . . 5014 1 31 . 1 1 4 4 PRO CD C 13 51.017 0.050 . 1 . . . . . . . . 5014 1 32 . 1 1 4 4 PRO HB2 H 1 2.170 0.005 . 1 . . . . . . . . 5014 1 33 . 1 1 4 4 PRO HG2 H 1 1.918 0.005 . 1 . . . . . . . . 5014 1 34 . 1 1 4 4 PRO HD2 H 1 3.579 0.005 . 1 . . . . . . . . 5014 1 35 . 1 1 5 5 PRO CA C 13 61.944 0.050 . 1 . . . . . . . . 5014 1 36 . 1 1 5 5 PRO HA H 1 4.789 0.005 . 1 . . . . . . . . 5014 1 37 . 1 1 5 5 PRO C C 13 174.948 0.050 . 1 . . . . . . . . 5014 1 38 . 1 1 5 5 PRO CB C 13 33.147 0.050 . 1 . . . . . . . . 5014 1 39 . 1 1 5 5 PRO HB2 H 1 1.710 0.005 . 2 . . . . . . . . 5014 1 40 . 1 1 5 5 PRO HB3 H 1 1.607 0.005 . 2 . . . . . . . . 5014 1 41 . 1 1 5 5 PRO HD2 H 1 3.541 0.005 . 1 . . . . . . . . 5014 1 42 . 1 1 6 6 LYS N N 15 118.156 0.050 . 1 . . . . . . . . 5014 1 43 . 1 1 6 6 LYS H H 1 7.544 0.005 . 1 . . . . . . . . 5014 1 44 . 1 1 6 6 LYS CA C 13 54.212 0.050 . 1 . . . . . . . . 5014 1 45 . 1 1 6 6 LYS HA H 1 4.407 0.005 . 1 . . . . . . . . 5014 1 46 . 1 1 6 6 LYS C C 13 174.713 0.050 . 1 . . . . . . . . 5014 1 47 . 1 1 6 6 LYS CB C 13 37.109 0.050 . 1 . . . . . . . . 5014 1 48 . 1 1 6 6 LYS CG C 13 25.073 0.050 . 1 . . . . . . . . 5014 1 49 . 1 1 6 6 LYS HB2 H 1 1.464 0.005 . 1 . . . . . . . . 5014 1 50 . 1 1 6 6 LYS HG2 H 1 1.116 0.005 . 1 . . . . . . . . 5014 1 51 . 1 1 7 7 ILE N N 15 123.470 0.050 . 1 . . . . . . . . 5014 1 52 . 1 1 7 7 ILE H H 1 8.451 0.005 . 1 . . . . . . . . 5014 1 53 . 1 1 7 7 ILE CA C 13 60.510 0.050 . 1 . . . . . . . . 5014 1 54 . 1 1 7 7 ILE HA H 1 4.083 0.005 . 1 . . . . . . . . 5014 1 55 . 1 1 7 7 ILE C C 13 173.021 0.050 . 1 . . . . . . . . 5014 1 56 . 1 1 7 7 ILE CB C 13 39.279 0.050 . 1 . . . . . . . . 5014 1 57 . 1 1 7 7 ILE HB H 1 1.248 0.005 . 1 . . . . . . . . 5014 1 58 . 1 1 7 7 ILE CG2 C 13 18.596 0.050 . 1 . . . . . . . . 5014 1 59 . 1 1 7 7 ILE HG21 H 1 0.704 0.005 . 1 . . . . . . . . 5014 1 60 . 1 1 7 7 ILE HG22 H 1 0.704 0.005 . 1 . . . . . . . . 5014 1 61 . 1 1 7 7 ILE HG23 H 1 0.704 0.005 . 1 . . . . . . . . 5014 1 62 . 1 1 7 7 ILE CD1 C 13 15.410 0.050 . 1 . . . . . . . . 5014 1 63 . 1 1 7 7 ILE HD11 H 1 0.433 0.005 . 1 . . . . . . . . 5014 1 64 . 1 1 7 7 ILE HD12 H 1 0.433 0.005 . 1 . . . . . . . . 5014 1 65 . 1 1 7 7 ILE HD13 H 1 0.433 0.005 . 1 . . . . . . . . 5014 1 66 . 1 1 8 8 HIS N N 15 128.214 0.050 . 1 . . . . . . . . 5014 1 67 . 1 1 8 8 HIS H H 1 8.166 0.005 . 1 . . . . . . . . 5014 1 68 . 1 1 8 8 HIS CA C 13 55.141 0.050 . 1 . . . . . . . . 5014 1 69 . 1 1 8 8 HIS HA H 1 4.511 0.005 . 1 . . . . . . . . 5014 1 70 . 1 1 8 8 HIS C C 13 175.843 0.050 . 1 . . . . . . . . 5014 1 71 . 1 1 8 8 HIS CB C 13 30.133 0.050 . 1 . . . . . . . . 5014 1 72 . 1 1 8 8 HIS HB2 H 1 2.860 0.005 . 2 . . . . . . . . 5014 1 73 . 1 1 8 8 HIS HB3 H 1 2.623 0.005 . 2 . . . . . . . . 5014 1 74 . 1 1 8 8 HIS HD2 H 1 6.424 0.005 . 2 . . . . . . . . 5014 1 75 . 1 1 9 9 LEU N N 15 122.633 0.050 . 1 . . . . . . . . 5014 1 76 . 1 1 9 9 LEU H H 1 7.751 0.005 . 1 . . . . . . . . 5014 1 77 . 1 1 9 9 LEU CA C 13 54.494 0.050 . 1 . . . . . . . . 5014 1 78 . 1 1 9 9 LEU HA H 1 4.317 0.005 . 1 . . . . . . . . 5014 1 79 . 1 1 9 9 LEU C C 13 176.982 0.050 . 1 . . . . . . . . 5014 1 80 . 1 1 9 9 LEU CB C 13 43.713 0.050 . 1 . . . . . . . . 5014 1 81 . 1 1 9 9 LEU HB2 H 1 1.447 0.005 . 2 . . . . . . . . 5014 1 82 . 1 1 9 9 LEU HB3 H 1 1.396 0.005 . 2 . . . . . . . . 5014 1 83 . 1 1 9 9 LEU CD1 C 13 24.226 0.050 . 2 . . . . . . . . 5014 1 84 . 1 1 9 9 LEU HD11 H 1 0.554 0.005 . 2 . . . . . . . . 5014 1 85 . 1 1 9 9 LEU HD12 H 1 0.554 0.005 . 2 . . . . . . . . 5014 1 86 . 1 1 9 9 LEU HD13 H 1 0.554 0.005 . 2 . . . . . . . . 5014 1 87 . 1 1 9 9 LEU CD2 C 13 23.865 0.050 . 2 . . . . . . . . 5014 1 88 . 1 1 9 9 LEU HD21 H 1 0.775 0.005 . 2 . . . . . . . . 5014 1 89 . 1 1 9 9 LEU HD22 H 1 0.775 0.005 . 2 . . . . . . . . 5014 1 90 . 1 1 9 9 LEU HD23 H 1 0.775 0.005 . 2 . . . . . . . . 5014 1 91 . 1 1 10 10 ASP N N 15 122.191 0.050 . 1 . . . . . . . . 5014 1 92 . 1 1 10 10 ASP H H 1 8.538 0.005 . 1 . . . . . . . . 5014 1 93 . 1 1 10 10 ASP CA C 13 54.144 0.050 . 1 . . . . . . . . 5014 1 94 . 1 1 10 10 ASP HA H 1 4.454 0.005 . 1 . . . . . . . . 5014 1 95 . 1 1 10 10 ASP C C 13 175.707 0.050 . 1 . . . . . . . . 5014 1 96 . 1 1 10 10 ASP CB C 13 40.943 0.050 . 1 . . . . . . . . 5014 1 97 . 1 1 10 10 ASP HB2 H 1 2.582 0.005 . 2 . . . . . . . . 5014 1 98 . 1 1 10 10 ASP HB3 H 1 2.441 0.005 . 2 . . . . . . . . 5014 1 99 . 1 1 11 11 CYS N N 15 119.192 0.050 . 1 . . . . . . . . 5014 1 100 . 1 1 11 11 CYS H H 1 7.853 0.005 . 1 . . . . . . . . 5014 1 101 . 1 1 11 11 CYS CA C 13 55.100 0.050 . 1 . . . . . . . . 5014 1 102 . 1 1 11 11 CYS HA H 1 4.698 0.005 . 1 . . . . . . . . 5014 1 103 . 1 1 11 11 CYS C C 13 172.763 0.050 . 1 . . . . . . . . 5014 1 104 . 1 1 11 11 CYS CB C 13 40.955 0.050 . 1 . . . . . . . . 5014 1 105 . 1 1 11 11 CYS HB2 H 1 2.736 0.005 . 1 . . . . . . . . 5014 1 106 . 1 1 12 12 PRO CA C 13 62.188 0.050 . 1 . . . . . . . . 5014 1 107 . 1 1 12 12 PRO HA H 1 3.933 0.005 . 1 . . . . . . . . 5014 1 108 . 1 1 12 12 PRO C C 13 176.915 0.050 . 1 . . . . . . . . 5014 1 109 . 1 1 12 12 PRO CB C 13 32.907 0.050 . 1 . . . . . . . . 5014 1 110 . 1 1 12 12 PRO CD C 13 50.828 0.050 . 1 . . . . . . . . 5014 1 111 . 1 1 12 12 PRO HB2 H 1 1.945 0.005 . 1 . . . . . . . . 5014 1 112 . 1 1 12 12 PRO HD2 H 1 3.595 0.005 . 1 . . . . . . . . 5014 1 113 . 1 1 13 13 GLY N N 15 112.422 0.050 . 1 . . . . . . . . 5014 1 114 . 1 1 13 13 GLY H H 1 8.210 0.005 . 1 . . . . . . . . 5014 1 115 . 1 1 13 13 GLY CA C 13 45.241 0.050 . 1 . . . . . . . . 5014 1 116 . 1 1 13 13 GLY C C 13 174.466 0.050 . 1 . . . . . . . . 5014 1 117 . 1 1 13 13 GLY HA2 H 1 3.796 0.005 . 1 . . . . . . . . 5014 1 118 . 1 1 14 14 ARG N N 15 117.729 0.050 . 1 . . . . . . . . 5014 1 119 . 1 1 14 14 ARG H H 1 7.978 0.005 . 1 . . . . . . . . 5014 1 120 . 1 1 14 14 ARG CA C 13 56.728 0.050 . 1 . . . . . . . . 5014 1 121 . 1 1 14 14 ARG HA H 1 4.042 0.005 . 1 . . . . . . . . 5014 1 122 . 1 1 14 14 ARG C C 13 175.846 0.050 . 1 . . . . . . . . 5014 1 123 . 1 1 14 14 ARG CB C 13 31.011 0.050 . 1 . . . . . . . . 5014 1 124 . 1 1 14 14 ARG CG C 13 27.421 0.050 . 1 . . . . . . . . 5014 1 125 . 1 1 14 14 ARG NE N 15 112.138 0.050 . 1 . . . . . . . . 5014 1 126 . 1 1 14 14 ARG HE H 1 6.905 0.005 . 1 . . . . . . . . 5014 1 127 . 1 1 14 14 ARG HB2 H 1 1.690 0.005 . 1 . . . . . . . . 5014 1 128 . 1 1 14 14 ARG HG2 H 1 1.454 0.005 . 1 . . . . . . . . 5014 1 129 . 1 1 14 14 ARG HD2 H 1 3.045 0.005 . 1 . . . . . . . . 5014 1 130 . 1 1 15 15 ILE N N 15 120.355 0.050 . 1 . . . . . . . . 5014 1 131 . 1 1 15 15 ILE H H 1 7.655 0.005 . 1 . . . . . . . . 5014 1 132 . 1 1 15 15 ILE CA C 13 58.187 0.050 . 1 . . . . . . . . 5014 1 133 . 1 1 15 15 ILE HA H 1 4.411 0.005 . 1 . . . . . . . . 5014 1 134 . 1 1 15 15 ILE C C 13 174.433 0.050 . 1 . . . . . . . . 5014 1 135 . 1 1 15 15 ILE CB C 13 39.081 0.050 . 1 . . . . . . . . 5014 1 136 . 1 1 15 15 ILE HB H 1 1.706 0.005 . 1 . . . . . . . . 5014 1 137 . 1 1 15 15 ILE CG2 C 13 17.483 0.050 . 1 . . . . . . . . 5014 1 138 . 1 1 15 15 ILE HG21 H 1 0.816 0.005 . 1 . . . . . . . . 5014 1 139 . 1 1 15 15 ILE HG22 H 1 0.816 0.005 . 1 . . . . . . . . 5014 1 140 . 1 1 15 15 ILE HG23 H 1 0.816 0.005 . 1 . . . . . . . . 5014 1 141 . 1 1 15 15 ILE CD1 C 13 14.124 0.050 . 1 . . . . . . . . 5014 1 142 . 1 1 15 15 ILE HD11 H 1 0.463 0.005 . 1 . . . . . . . . 5014 1 143 . 1 1 15 15 ILE HD12 H 1 0.463 0.005 . 1 . . . . . . . . 5014 1 144 . 1 1 15 15 ILE HD13 H 1 0.463 0.005 . 1 . . . . . . . . 5014 1 145 . 1 1 16 16 PRO CA C 13 62.748 0.050 . 1 . . . . . . . . 5014 1 146 . 1 1 16 16 PRO HA H 1 4.396 0.005 . 1 . . . . . . . . 5014 1 147 . 1 1 16 16 PRO CB C 13 32.698 0.050 . 1 . . . . . . . . 5014 1 148 . 1 1 16 16 PRO CD C 13 51.366 0.050 . 1 . . . . . . . . 5014 1 149 . 1 1 16 16 PRO HB2 H 1 1.914 0.005 . 1 . . . . . . . . 5014 1 150 . 1 1 16 16 PRO HD2 H 1 3.711 0.005 . 1 . . . . . . . . 5014 1 151 . 1 1 17 17 ASP N N 15 122.017 0.050 . 1 . . . . . . . . 5014 1 152 . 1 1 17 17 ASP H H 1 8.326 0.005 . 1 . . . . . . . . 5014 1 153 . 1 1 17 17 ASP CA C 13 54.048 0.050 . 1 . . . . . . . . 5014 1 154 . 1 1 17 17 ASP HA H 1 4.744 0.005 . 1 . . . . . . . . 5014 1 155 . 1 1 17 17 ASP C C 13 174.648 0.050 . 1 . . . . . . . . 5014 1 156 . 1 1 17 17 ASP CB C 13 38.959 0.050 . 1 . . . . . . . . 5014 1 157 . 1 1 17 17 ASP HB2 H 1 2.437 0.005 . 2 . . . . . . . . 5014 1 158 . 1 1 17 17 ASP HB3 H 1 2.579 0.005 . 2 . . . . . . . . 5014 1 159 . 1 1 18 18 THR N N 15 119.678 0.050 . 1 . . . . . . . . 5014 1 160 . 1 1 18 18 THR H H 1 8.187 0.005 . 1 . . . . . . . . 5014 1 161 . 1 1 18 18 THR CA C 13 63.651 0.050 . 1 . . . . . . . . 5014 1 162 . 1 1 18 18 THR HA H 1 4.125 0.005 . 1 . . . . . . . . 5014 1 163 . 1 1 18 18 THR C C 13 173.823 0.050 . 1 . . . . . . . . 5014 1 164 . 1 1 18 18 THR CB C 13 70.161 0.050 . 1 . . . . . . . . 5014 1 165 . 1 1 18 18 THR HB H 1 3.715 0.005 . 1 . . . . . . . . 5014 1 166 . 1 1 18 18 THR CG2 C 13 22.444 0.050 . 1 . . . . . . . . 5014 1 167 . 1 1 18 18 THR HG21 H 1 0.854 0.005 . 1 . . . . . . . . 5014 1 168 . 1 1 18 18 THR HG22 H 1 0.854 0.005 . 1 . . . . . . . . 5014 1 169 . 1 1 18 18 THR HG23 H 1 0.854 0.005 . 1 . . . . . . . . 5014 1 170 . 1 1 19 19 ILE N N 15 131.451 0.050 . 1 . . . . . . . . 5014 1 171 . 1 1 19 19 ILE H H 1 8.914 0.005 . 1 . . . . . . . . 5014 1 172 . 1 1 19 19 ILE CA C 13 61.052 0.050 . 1 . . . . . . . . 5014 1 173 . 1 1 19 19 ILE HA H 1 3.990 0.005 . 1 . . . . . . . . 5014 1 174 . 1 1 19 19 ILE C C 13 175.119 0.050 . 1 . . . . . . . . 5014 1 175 . 1 1 19 19 ILE CB C 13 39.444 0.050 . 1 . . . . . . . . 5014 1 176 . 1 1 19 19 ILE HB H 1 1.678 0.005 . 1 . . . . . . . . 5014 1 177 . 1 1 19 19 ILE CG2 C 13 17.791 0.050 . 1 . . . . . . . . 5014 1 178 . 1 1 19 19 ILE HG21 H 1 0.833 0.005 . 1 . . . . . . . . 5014 1 179 . 1 1 19 19 ILE HG22 H 1 0.833 0.005 . 1 . . . . . . . . 5014 1 180 . 1 1 19 19 ILE HG23 H 1 0.833 0.005 . 1 . . . . . . . . 5014 1 181 . 1 1 19 19 ILE CD1 C 13 14.744 0.050 . 1 . . . . . . . . 5014 1 182 . 1 1 19 19 ILE HD11 H 1 0.696 0.005 . 1 . . . . . . . . 5014 1 183 . 1 1 19 19 ILE HD12 H 1 0.696 0.005 . 1 . . . . . . . . 5014 1 184 . 1 1 19 19 ILE HD13 H 1 0.696 0.005 . 1 . . . . . . . . 5014 1 185 . 1 1 20 20 VAL N N 15 127.839 0.050 . 1 . . . . . . . . 5014 1 186 . 1 1 20 20 VAL H H 1 8.292 0.005 . 1 . . . . . . . . 5014 1 187 . 1 1 20 20 VAL CA C 13 61.082 0.050 . 1 . . . . . . . . 5014 1 188 . 1 1 20 20 VAL HA H 1 4.804 0.005 . 1 . . . . . . . . 5014 1 189 . 1 1 20 20 VAL CB C 13 33.251 0.050 . 1 . . . . . . . . 5014 1 190 . 1 1 20 20 VAL HB H 1 1.702 0.005 . 1 . . . . . . . . 5014 1 191 . 1 1 20 20 VAL CG1 C 13 21.312 0.050 . 2 . . . . . . . . 5014 1 192 . 1 1 20 20 VAL HG11 H 1 0.574 0.005 . 2 . . . . . . . . 5014 1 193 . 1 1 20 20 VAL HG12 H 1 0.574 0.005 . 2 . . . . . . . . 5014 1 194 . 1 1 20 20 VAL HG13 H 1 0.574 0.005 . 2 . . . . . . . . 5014 1 195 . 1 1 20 20 VAL CG2 C 13 22.709 0.050 . 2 . . . . . . . . 5014 1 196 . 1 1 20 20 VAL HG21 H 1 0.680 0.005 . 2 . . . . . . . . 5014 1 197 . 1 1 20 20 VAL HG22 H 1 0.680 0.005 . 2 . . . . . . . . 5014 1 198 . 1 1 20 20 VAL HG23 H 1 0.680 0.005 . 2 . . . . . . . . 5014 1 199 . 1 1 21 21 VAL N N 15 128.341 0.050 . 1 . . . . . . . . 5014 1 200 . 1 1 21 21 VAL H H 1 8.865 0.005 . 1 . . . . . . . . 5014 1 201 . 1 1 21 21 VAL CA C 13 59.035 0.050 . 1 . . . . . . . . 5014 1 202 . 1 1 21 21 VAL HA H 1 4.366 0.005 . 1 . . . . . . . . 5014 1 203 . 1 1 21 21 VAL C C 13 175.953 0.050 . 1 . . . . . . . . 5014 1 204 . 1 1 21 21 VAL CB C 13 35.964 0.050 . 1 . . . . . . . . 5014 1 205 . 1 1 21 21 VAL HB H 1 1.622 0.005 . 1 . . . . . . . . 5014 1 206 . 1 1 21 21 VAL CG1 C 13 22.993 0.050 . 2 . . . . . . . . 5014 1 207 . 1 1 21 21 VAL HG11 H 1 0.615 0.005 . 2 . . . . . . . . 5014 1 208 . 1 1 21 21 VAL HG12 H 1 0.615 0.005 . 2 . . . . . . . . 5014 1 209 . 1 1 21 21 VAL HG13 H 1 0.615 0.005 . 2 . . . . . . . . 5014 1 210 . 1 1 21 21 VAL CG2 C 13 21.309 0.050 . 2 . . . . . . . . 5014 1 211 . 1 1 21 21 VAL HG21 H 1 0.670 0.005 . 2 . . . . . . . . 5014 1 212 . 1 1 21 21 VAL HG22 H 1 0.670 0.005 . 2 . . . . . . . . 5014 1 213 . 1 1 21 21 VAL HG23 H 1 0.670 0.005 . 2 . . . . . . . . 5014 1 214 . 1 1 22 22 VAL N N 15 128.359 0.050 . 1 . . . . . . . . 5014 1 215 . 1 1 22 22 VAL H H 1 8.242 0.005 . 1 . . . . . . . . 5014 1 216 . 1 1 22 22 VAL CA C 13 61.824 0.050 . 1 . . . . . . . . 5014 1 217 . 1 1 22 22 VAL HA H 1 3.990 0.005 . 1 . . . . . . . . 5014 1 218 . 1 1 22 22 VAL C C 13 176.350 0.050 . 1 . . . . . . . . 5014 1 219 . 1 1 22 22 VAL CB C 13 32.980 0.050 . 1 . . . . . . . . 5014 1 220 . 1 1 22 22 VAL HB H 1 1.856 0.005 . 1 . . . . . . . . 5014 1 221 . 1 1 22 22 VAL CG1 C 13 21.098 0.050 . 1 . . . . . . . . 5014 1 222 . 1 1 22 22 VAL HG11 H 1 0.736 0.005 . 1 . . . . . . . . 5014 1 223 . 1 1 22 22 VAL HG12 H 1 0.736 0.005 . 1 . . . . . . . . 5014 1 224 . 1 1 22 22 VAL HG13 H 1 0.736 0.005 . 1 . . . . . . . . 5014 1 225 . 1 1 23 23 ALA N N 15 130.063 0.050 . 1 . . . . . . . . 5014 1 226 . 1 1 23 23 ALA H H 1 8.762 0.005 . 1 . . . . . . . . 5014 1 227 . 1 1 23 23 ALA CA C 13 53.994 0.050 . 1 . . . . . . . . 5014 1 228 . 1 1 23 23 ALA HA H 1 3.574 0.005 . 1 . . . . . . . . 5014 1 229 . 1 1 23 23 ALA C C 13 178.430 0.050 . 1 . . . . . . . . 5014 1 230 . 1 1 23 23 ALA CB C 13 17.878 0.050 . 1 . . . . . . . . 5014 1 231 . 1 1 23 23 ALA HB1 H 1 1.128 0.005 . 1 . . . . . . . . 5014 1 232 . 1 1 23 23 ALA HB2 H 1 1.128 0.005 . 1 . . . . . . . . 5014 1 233 . 1 1 23 23 ALA HB3 H 1 1.128 0.005 . 1 . . . . . . . . 5014 1 234 . 1 1 24 24 GLY N N 15 112.115 0.050 . 1 . . . . . . . . 5014 1 235 . 1 1 24 24 GLY H H 1 9.593 0.005 . 1 . . . . . . . . 5014 1 236 . 1 1 24 24 GLY CA C 13 44.695 0.050 . 1 . . . . . . . . 5014 1 237 . 1 1 24 24 GLY HA2 H 1 3.289 0.005 . 1 . . . . . . . . 5014 1 238 . 1 1 24 24 GLY HA3 H 1 4.243 0.005 . 1 . . . . . . . . 5014 1 239 . 1 1 25 25 ASN N N 15 120.681 0.050 . 1 . . . . . . . . 5014 1 240 . 1 1 25 25 ASN H H 1 8.136 0.005 . 1 . . . . . . . . 5014 1 241 . 1 1 25 25 ASN CA C 13 51.921 0.050 . 1 . . . . . . . . 5014 1 242 . 1 1 25 25 ASN HA H 1 4.779 0.005 . 1 . . . . . . . . 5014 1 243 . 1 1 25 25 ASN CB C 13 39.927 0.050 . 1 . . . . . . . . 5014 1 244 . 1 1 25 25 ASN HB2 H 1 3.054 0.005 . 2 . . . . . . . . 5014 1 245 . 1 1 25 25 ASN HB3 H 1 2.675 0.005 . 2 . . . . . . . . 5014 1 246 . 1 1 26 26 LYS N N 15 119.878 0.050 . 1 . . . . . . . . 5014 1 247 . 1 1 26 26 LYS H H 1 8.136 0.005 . 1 . . . . . . . . 5014 1 248 . 1 1 26 26 LYS CA C 13 56.603 0.050 . 1 . . . . . . . . 5014 1 249 . 1 1 26 26 LYS HA H 1 4.316 0.005 . 1 . . . . . . . . 5014 1 250 . 1 1 26 26 LYS C C 13 176.173 0.050 . 1 . . . . . . . . 5014 1 251 . 1 1 26 26 LYS CB C 13 33.506 0.050 . 1 . . . . . . . . 5014 1 252 . 1 1 26 26 LYS HB2 H 1 1.620 0.005 . 1 . . . . . . . . 5014 1 253 . 1 1 26 26 LYS HG2 H 1 1.493 0.005 . 1 . . . . . . . . 5014 1 254 . 1 1 27 27 LEU N N 15 129.795 0.050 . 1 . . . . . . . . 5014 1 255 . 1 1 27 27 LEU H H 1 8.620 0.005 . 1 . . . . . . . . 5014 1 256 . 1 1 27 27 LEU CA C 13 53.483 0.050 . 1 . . . . . . . . 5014 1 257 . 1 1 27 27 LEU HA H 1 4.329 0.005 . 1 . . . . . . . . 5014 1 258 . 1 1 27 27 LEU C C 13 173.840 0.050 . 1 . . . . . . . . 5014 1 259 . 1 1 27 27 LEU CB C 13 44.813 0.050 . 1 . . . . . . . . 5014 1 260 . 1 1 27 27 LEU HB2 H 1 1.069 0.005 . 2 . . . . . . . . 5014 1 261 . 1 1 27 27 LEU HB3 H 1 0.983 0.005 . 2 . . . . . . . . 5014 1 262 . 1 1 27 27 LEU CD1 C 13 24.415 0.050 . 2 . . . . . . . . 5014 1 263 . 1 1 27 27 LEU HD11 H 1 0.596 0.005 . 2 . . . . . . . . 5014 1 264 . 1 1 27 27 LEU HD12 H 1 0.596 0.005 . 2 . . . . . . . . 5014 1 265 . 1 1 27 27 LEU HD13 H 1 0.596 0.005 . 2 . . . . . . . . 5014 1 266 . 1 1 27 27 LEU CD2 C 13 25.931 0.050 . 2 . . . . . . . . 5014 1 267 . 1 1 27 27 LEU HD21 H 1 0.520 0.005 . 2 . . . . . . . . 5014 1 268 . 1 1 27 27 LEU HD22 H 1 0.520 0.005 . 2 . . . . . . . . 5014 1 269 . 1 1 27 27 LEU HD23 H 1 0.520 0.005 . 2 . . . . . . . . 5014 1 270 . 1 1 28 28 ARG N N 15 127.851 0.050 . 1 . . . . . . . . 5014 1 271 . 1 1 28 28 ARG H H 1 8.248 0.005 . 1 . . . . . . . . 5014 1 272 . 1 1 28 28 ARG CA C 13 54.768 0.050 . 1 . . . . . . . . 5014 1 273 . 1 1 28 28 ARG HA H 1 4.982 0.005 . 1 . . . . . . . . 5014 1 274 . 1 1 28 28 ARG C C 13 174.482 0.050 . 1 . . . . . . . . 5014 1 275 . 1 1 28 28 ARG CB C 13 33.106 0.050 . 1 . . . . . . . . 5014 1 276 . 1 1 28 28 ARG HB2 H 1 1.498 0.005 . 1 . . . . . . . . 5014 1 277 . 1 1 28 28 ARG HG2 H 1 1.163 0.005 . 1 . . . . . . . . 5014 1 278 . 1 1 29 29 LEU N N 15 128.771 0.050 . 1 . . . . . . . . 5014 1 279 . 1 1 29 29 LEU H H 1 9.278 0.005 . 1 . . . . . . . . 5014 1 280 . 1 1 29 29 LEU CA C 13 53.497 0.050 . 1 . . . . . . . . 5014 1 281 . 1 1 29 29 LEU HA H 1 4.545 0.005 . 1 . . . . . . . . 5014 1 282 . 1 1 29 29 LEU C C 13 173.869 0.050 . 1 . . . . . . . . 5014 1 283 . 1 1 29 29 LEU CB C 13 43.585 0.050 . 1 . . . . . . . . 5014 1 284 . 1 1 29 29 LEU HB2 H 1 1.162 0.005 . 2 . . . . . . . . 5014 1 285 . 1 1 29 29 LEU HB3 H 1 1.184 0.005 . 2 . . . . . . . . 5014 1 286 . 1 1 29 29 LEU CD1 C 13 24.753 0.050 . 2 . . . . . . . . 5014 1 287 . 1 1 29 29 LEU HD11 H 1 0.663 0.005 . 2 . . . . . . . . 5014 1 288 . 1 1 29 29 LEU HD12 H 1 0.663 0.005 . 2 . . . . . . . . 5014 1 289 . 1 1 29 29 LEU HD13 H 1 0.663 0.005 . 2 . . . . . . . . 5014 1 290 . 1 1 29 29 LEU CD2 C 13 25.451 0.050 . 2 . . . . . . . . 5014 1 291 . 1 1 29 29 LEU HD21 H 1 0.287 0.005 . 2 . . . . . . . . 5014 1 292 . 1 1 29 29 LEU HD22 H 1 0.287 0.005 . 2 . . . . . . . . 5014 1 293 . 1 1 29 29 LEU HD23 H 1 0.287 0.005 . 2 . . . . . . . . 5014 1 294 . 1 1 30 30 ASP N N 15 124.170 0.050 . 1 . . . . . . . . 5014 1 295 . 1 1 30 30 ASP H H 1 8.193 0.005 . 1 . . . . . . . . 5014 1 296 . 1 1 30 30 ASP CA C 13 53.113 0.050 . 1 . . . . . . . . 5014 1 297 . 1 1 30 30 ASP HA H 1 4.885 0.005 . 1 . . . . . . . . 5014 1 298 . 1 1 30 30 ASP C C 13 175.800 0.050 . 1 . . . . . . . . 5014 1 299 . 1 1 30 30 ASP CB C 13 43.263 0.050 . 1 . . . . . . . . 5014 1 300 . 1 1 30 30 ASP HB2 H 1 2.630 0.005 . 2 . . . . . . . . 5014 1 301 . 1 1 30 30 ASP HB3 H 1 2.113 0.005 . 2 . . . . . . . . 5014 1 302 . 1 1 31 31 VAL N N 15 124.129 0.050 . 1 . . . . . . . . 5014 1 303 . 1 1 31 31 VAL H H 1 8.787 0.005 . 1 . . . . . . . . 5014 1 304 . 1 1 31 31 VAL CA C 13 58.770 0.050 . 1 . . . . . . . . 5014 1 305 . 1 1 31 31 VAL HA H 1 4.544 0.005 . 1 . . . . . . . . 5014 1 306 . 1 1 31 31 VAL C C 13 173.840 0.050 . 1 . . . . . . . . 5014 1 307 . 1 1 31 31 VAL CB C 13 34.300 0.050 . 1 . . . . . . . . 5014 1 308 . 1 1 31 31 VAL HB H 1 2.113 0.005 . 1 . . . . . . . . 5014 1 309 . 1 1 31 31 VAL CG1 C 13 21.212 0.050 . 2 . . . . . . . . 5014 1 310 . 1 1 31 31 VAL HG11 H 1 0.791 0.005 . 2 . . . . . . . . 5014 1 311 . 1 1 31 31 VAL HG12 H 1 0.791 0.005 . 2 . . . . . . . . 5014 1 312 . 1 1 31 31 VAL HG13 H 1 0.791 0.005 . 2 . . . . . . . . 5014 1 313 . 1 1 31 31 VAL CG2 C 13 22.861 0.050 . 2 . . . . . . . . 5014 1 314 . 1 1 31 31 VAL HG21 H 1 0.608 0.005 . 2 . . . . . . . . 5014 1 315 . 1 1 31 31 VAL HG22 H 1 0.608 0.005 . 2 . . . . . . . . 5014 1 316 . 1 1 31 31 VAL HG23 H 1 0.608 0.005 . 2 . . . . . . . . 5014 1 317 . 1 1 32 32 PRO CA C 13 62.037 0.050 . 1 . . . . . . . . 5014 1 318 . 1 1 32 32 PRO HA H 1 4.733 0.005 . 1 . . . . . . . . 5014 1 319 . 1 1 32 32 PRO C C 13 176.950 0.050 . 1 . . . . . . . . 5014 1 320 . 1 1 32 32 PRO CB C 13 33.382 0.050 . 1 . . . . . . . . 5014 1 321 . 1 1 32 32 PRO CD C 13 50.652 0.050 . 1 . . . . . . . . 5014 1 322 . 1 1 32 32 PRO HB2 H 1 1.793 0.005 . 1 . . . . . . . . 5014 1 323 . 1 1 32 32 PRO HD2 H 1 3.546 0.005 . 1 . . . . . . . . 5014 1 324 . 1 1 33 33 ILE N N 15 116.664 0.050 . 1 . . . . . . . . 5014 1 325 . 1 1 33 33 ILE H H 1 7.678 0.005 . 1 . . . . . . . . 5014 1 326 . 1 1 33 33 ILE CA C 13 59.181 0.050 . 1 . . . . . . . . 5014 1 327 . 1 1 33 33 ILE HA H 1 5.257 0.005 . 1 . . . . . . . . 5014 1 328 . 1 1 33 33 ILE C C 13 174.753 0.050 . 1 . . . . . . . . 5014 1 329 . 1 1 33 33 ILE CB C 13 43.472 0.050 . 1 . . . . . . . . 5014 1 330 . 1 1 33 33 ILE HB H 1 1.473 0.005 . 1 . . . . . . . . 5014 1 331 . 1 1 33 33 ILE CG2 C 13 18.527 0.050 . 1 . . . . . . . . 5014 1 332 . 1 1 33 33 ILE HG21 H 1 0.601 0.005 . 1 . . . . . . . . 5014 1 333 . 1 1 33 33 ILE HG22 H 1 0.601 0.005 . 1 . . . . . . . . 5014 1 334 . 1 1 33 33 ILE HG23 H 1 0.601 0.005 . 1 . . . . . . . . 5014 1 335 . 1 1 33 33 ILE HD11 H 1 0.431 0.005 . 1 . . . . . . . . 5014 1 336 . 1 1 33 33 ILE HD12 H 1 0.431 0.005 . 1 . . . . . . . . 5014 1 337 . 1 1 33 33 ILE HD13 H 1 0.431 0.005 . 1 . . . . . . . . 5014 1 338 . 1 1 34 34 SER N N 15 113.920 0.050 . 1 . . . . . . . . 5014 1 339 . 1 1 34 34 SER H H 1 8.416 0.005 . 1 . . . . . . . . 5014 1 340 . 1 1 34 34 SER CA C 13 57.431 0.050 . 1 . . . . . . . . 5014 1 341 . 1 1 34 34 SER HA H 1 4.688 0.005 . 1 . . . . . . . . 5014 1 342 . 1 1 34 34 SER C C 13 173.512 0.050 . 1 . . . . . . . . 5014 1 343 . 1 1 34 34 SER CB C 13 65.880 0.050 . 1 . . . . . . . . 5014 1 344 . 1 1 34 34 SER HB2 H 1 3.642 0.005 . 2 . . . . . . . . 5014 1 345 . 1 1 34 34 SER HB3 H 1 3.863 0.005 . 2 . . . . . . . . 5014 1 346 . 1 1 35 35 GLY N N 15 106.553 0.050 . 1 . . . . . . . . 5014 1 347 . 1 1 35 35 GLY H H 1 7.982 0.005 . 1 . . . . . . . . 5014 1 348 . 1 1 35 35 GLY CA C 13 45.023 0.050 . 1 . . . . . . . . 5014 1 349 . 1 1 35 35 GLY HA2 H 1 3.130 0.005 . 1 . . . . . . . . 5014 1 350 . 1 1 35 35 GLY HA3 H 1 3.791 0.005 . 1 . . . . . . . . 5014 1 351 . 1 1 35 35 GLY C C 13 171.284 0.050 . 1 . . . . . . . . 5014 1 352 . 1 1 36 36 ASP N N 15 121.741 0.050 . 1 . . . . . . . . 5014 1 353 . 1 1 36 36 ASP H H 1 7.679 0.005 . 1 . . . . . . . . 5014 1 354 . 1 1 36 36 ASP CA C 13 51.903 0.050 . 1 . . . . . . . . 5014 1 355 . 1 1 36 36 ASP HA H 1 4.523 0.005 . 1 . . . . . . . . 5014 1 356 . 1 1 36 36 ASP CB C 13 44.199 0.050 . 1 . . . . . . . . 5014 1 357 . 1 1 36 36 ASP HB2 H 1 2.413 0.005 . 2 . . . . . . . . 5014 1 358 . 1 1 36 36 ASP HB3 H 1 2.270 0.005 . 2 . . . . . . . . 5014 1 359 . 1 1 37 37 PRO CA C 13 62.723 0.050 . 1 . . . . . . . . 5014 1 360 . 1 1 37 37 PRO HA H 1 4.090 0.005 . 1 . . . . . . . . 5014 1 361 . 1 1 37 37 PRO C C 13 176.262 0.050 . 1 . . . . . . . . 5014 1 362 . 1 1 37 37 PRO CB C 13 35.221 0.050 . 1 . . . . . . . . 5014 1 363 . 1 1 37 37 PRO HB2 H 1 2.330 0.005 . 2 . . . . . . . . 5014 1 364 . 1 1 37 37 PRO HB3 H 1 1.869 0.005 . 2 . . . . . . . . 5014 1 365 . 1 1 38 38 ALA N N 15 125.003 0.050 . 1 . . . . . . . . 5014 1 366 . 1 1 38 38 ALA H H 1 8.516 0.005 . 1 . . . . . . . . 5014 1 367 . 1 1 38 38 ALA CA C 13 50.558 0.050 . 1 . . . . . . . . 5014 1 368 . 1 1 38 38 ALA HA H 1 4.695 0.005 . 1 . . . . . . . . 5014 1 369 . 1 1 38 38 ALA C C 13 175.791 0.050 . 1 . . . . . . . . 5014 1 370 . 1 1 38 38 ALA CB C 13 18.653 0.050 . 1 . . . . . . . . 5014 1 371 . 1 1 38 38 ALA HB1 H 1 1.266 0.005 . 1 . . . . . . . . 5014 1 372 . 1 1 38 38 ALA HB2 H 1 1.266 0.005 . 1 . . . . . . . . 5014 1 373 . 1 1 38 38 ALA HB3 H 1 1.266 0.005 . 1 . . . . . . . . 5014 1 374 . 1 1 39 39 PRO CA C 13 62.592 0.050 . 1 . . . . . . . . 5014 1 375 . 1 1 39 39 PRO HA H 1 4.438 0.005 . 1 . . . . . . . . 5014 1 376 . 1 1 39 39 PRO C C 13 177.305 0.050 . 1 . . . . . . . . 5014 1 377 . 1 1 39 39 PRO CD C 13 50.640 0.050 . 1 . . . . . . . . 5014 1 378 . 1 1 39 39 PRO HD2 H 1 3.462 0.005 . 2 . . . . . . . . 5014 1 379 . 1 1 39 39 PRO HD3 H 1 3.558 0.005 . 2 . . . . . . . . 5014 1 380 . 1 1 40 40 THR N N 15 115.554 0.050 . 1 . . . . . . . . 5014 1 381 . 1 1 40 40 THR H H 1 8.820 0.005 . 1 . . . . . . . . 5014 1 382 . 1 1 40 40 THR CA C 13 62.321 0.050 . 1 . . . . . . . . 5014 1 383 . 1 1 40 40 THR HA H 1 4.177 0.005 . 1 . . . . . . . . 5014 1 384 . 1 1 40 40 THR C C 13 174.234 0.050 . 1 . . . . . . . . 5014 1 385 . 1 1 40 40 THR CB C 13 70.283 0.050 . 1 . . . . . . . . 5014 1 386 . 1 1 40 40 THR HB H 1 3.892 0.005 . 1 . . . . . . . . 5014 1 387 . 1 1 40 40 THR CG2 C 13 22.043 0.050 . 1 . . . . . . . . 5014 1 388 . 1 1 40 40 THR HG21 H 1 1.075 0.005 . 1 . . . . . . . . 5014 1 389 . 1 1 40 40 THR HG22 H 1 1.075 0.005 . 1 . . . . . . . . 5014 1 390 . 1 1 40 40 THR HG23 H 1 1.075 0.005 . 1 . . . . . . . . 5014 1 391 . 1 1 41 41 VAL N N 15 125.404 0.050 . 1 . . . . . . . . 5014 1 392 . 1 1 41 41 VAL H H 1 8.530 0.005 . 1 . . . . . . . . 5014 1 393 . 1 1 41 41 VAL CA C 13 61.293 0.050 . 1 . . . . . . . . 5014 1 394 . 1 1 41 41 VAL HA H 1 4.789 0.005 . 1 . . . . . . . . 5014 1 395 . 1 1 41 41 VAL C C 13 175.859 0.050 . 1 . . . . . . . . 5014 1 396 . 1 1 41 41 VAL CB C 13 33.623 0.050 . 1 . . . . . . . . 5014 1 397 . 1 1 41 41 VAL HB H 1 1.791 0.005 . 1 . . . . . . . . 5014 1 398 . 1 1 41 41 VAL HG11 H 1 0.666 0.005 . 2 . . . . . . . . 5014 1 399 . 1 1 41 41 VAL HG12 H 1 0.666 0.005 . 2 . . . . . . . . 5014 1 400 . 1 1 41 41 VAL HG13 H 1 0.666 0.005 . 2 . . . . . . . . 5014 1 401 . 1 1 41 41 VAL CG2 C 13 21.719 0.050 . 2 . . . . . . . . 5014 1 402 . 1 1 41 41 VAL HG21 H 1 0.564 0.005 . 2 . . . . . . . . 5014 1 403 . 1 1 41 41 VAL HG22 H 1 0.564 0.005 . 2 . . . . . . . . 5014 1 404 . 1 1 41 41 VAL HG23 H 1 0.564 0.005 . 2 . . . . . . . . 5014 1 405 . 1 1 42 42 ILE N N 15 129.059 0.050 . 1 . . . . . . . . 5014 1 406 . 1 1 42 42 ILE H H 1 8.839 0.005 . 1 . . . . . . . . 5014 1 407 . 1 1 42 42 ILE CA C 13 60.366 0.050 . 1 . . . . . . . . 5014 1 408 . 1 1 42 42 ILE HA H 1 4.314 0.005 . 1 . . . . . . . . 5014 1 409 . 1 1 42 42 ILE C C 13 174.834 0.050 . 1 . . . . . . . . 5014 1 410 . 1 1 42 42 ILE CB C 13 41.653 0.050 . 1 . . . . . . . . 5014 1 411 . 1 1 42 42 ILE HB H 1 1.456 0.005 . 1 . . . . . . . . 5014 1 412 . 1 1 42 42 ILE CG2 C 13 18.611 0.050 . 1 . . . . . . . . 5014 1 413 . 1 1 42 42 ILE HG21 H 1 0.654 0.005 . 1 . . . . . . . . 5014 1 414 . 1 1 42 42 ILE HG22 H 1 0.654 0.005 . 1 . . . . . . . . 5014 1 415 . 1 1 42 42 ILE HG23 H 1 0.654 0.005 . 1 . . . . . . . . 5014 1 416 . 1 1 42 42 ILE CD1 C 13 13.862 0.050 . 1 . . . . . . . . 5014 1 417 . 1 1 42 42 ILE HD11 H 1 0.563 0.005 . 1 . . . . . . . . 5014 1 418 . 1 1 42 42 ILE HD12 H 1 0.563 0.005 . 1 . . . . . . . . 5014 1 419 . 1 1 42 42 ILE HD13 H 1 0.563 0.005 . 1 . . . . . . . . 5014 1 420 . 1 1 43 43 TRP N N 15 128.660 0.050 . 1 . . . . . . . . 5014 1 421 . 1 1 43 43 TRP H H 1 8.915 0.005 . 1 . . . . . . . . 5014 1 422 . 1 1 43 43 TRP CA C 13 56.763 0.050 . 1 . . . . . . . . 5014 1 423 . 1 1 43 43 TRP HA H 1 4.869 0.005 . 1 . . . . . . . . 5014 1 424 . 1 1 43 43 TRP C C 13 176.063 0.050 . 1 . . . . . . . . 5014 1 425 . 1 1 43 43 TRP CB C 13 31.009 0.050 . 1 . . . . . . . . 5014 1 426 . 1 1 43 43 TRP HB2 H 1 3.033 0.005 . 2 . . . . . . . . 5014 1 427 . 1 1 43 43 TRP HB3 H 1 2.739 0.005 . 2 . . . . . . . . 5014 1 428 . 1 1 43 43 TRP HD1 H 1 6.947 0.005 . 2 . . . . . . . . 5014 1 429 . 1 1 43 43 TRP NE1 N 15 128.775 0.050 . 1 . . . . . . . . 5014 1 430 . 1 1 43 43 TRP HE1 H 1 9.865 0.005 . 1 . . . . . . . . 5014 1 431 . 1 1 43 43 TRP CE3 C 13 122.809 0.050 . 1 . . . . . . . . 5014 1 432 . 1 1 43 43 TRP HE3 H 1 6.222 0.005 . 1 . . . . . . . . 5014 1 433 . 1 1 43 43 TRP CZ2 C 13 113.973 0.050 . 1 . . . . . . . . 5014 1 434 . 1 1 43 43 TRP HZ2 H 1 6.930 0.005 . 1 . . . . . . . . 5014 1 435 . 1 1 43 43 TRP HZ3 H 1 6.607 0.005 . 1 . . . . . . . . 5014 1 436 . 1 1 43 43 TRP HH2 H 1 6.522 0.005 . 1 . . . . . . . . 5014 1 437 . 1 1 44 44 GLN N N 15 120.076 0.050 . 1 . . . . . . . . 5014 1 438 . 1 1 44 44 GLN H H 1 8.900 0.005 . 1 . . . . . . . . 5014 1 439 . 1 1 44 44 GLN CA C 13 53.805 0.050 . 1 . . . . . . . . 5014 1 440 . 1 1 44 44 GLN HA H 1 5.205 0.005 . 1 . . . . . . . . 5014 1 441 . 1 1 44 44 GLN C C 13 174.193 0.050 . 1 . . . . . . . . 5014 1 442 . 1 1 44 44 GLN NE2 N 15 112.843 0.050 . 1 . . . . . . . . 5014 1 443 . 1 1 44 44 GLN HE21 H 1 7.154 0.005 . 1 . . . . . . . . 5014 1 444 . 1 1 44 44 GLN HE22 H 1 7.026 0.005 . 1 . . . . . . . . 5014 1 445 . 1 1 44 44 GLN HB2 H 1 1.644 0.005 . 1 . . . . . . . . 5014 1 446 . 1 1 44 44 GLN HG2 H 1 1.686 0.005 . 1 . . . . . . . . 5014 1 447 . 1 1 45 45 LYS N N 15 121.857 0.050 . 1 . . . . . . . . 5014 1 448 . 1 1 45 45 LYS H H 1 8.715 0.005 . 1 . . . . . . . . 5014 1 449 . 1 1 45 45 LYS CA C 13 54.650 0.050 . 1 . . . . . . . . 5014 1 450 . 1 1 45 45 LYS HA H 1 4.463 0.005 . 1 . . . . . . . . 5014 1 451 . 1 1 45 45 LYS C C 13 175.392 0.050 . 1 . . . . . . . . 5014 1 452 . 1 1 45 45 LYS CB C 13 36.679 0.050 . 1 . . . . . . . . 5014 1 453 . 1 1 45 45 LYS HB2 H 1 1.475 0.005 . 1 . . . . . . . . 5014 1 454 . 1 1 46 46 ALA N N 15 129.208 0.050 . 1 . . . . . . . . 5014 1 455 . 1 1 46 46 ALA H H 1 8.193 0.005 . 1 . . . . . . . . 5014 1 456 . 1 1 46 46 ALA CA C 13 52.190 0.050 . 1 . . . . . . . . 5014 1 457 . 1 1 46 46 ALA HA H 1 4.339 0.005 . 1 . . . . . . . . 5014 1 458 . 1 1 46 46 ALA C C 13 177.657 0.050 . 1 . . . . . . . . 5014 1 459 . 1 1 46 46 ALA CB C 13 19.714 0.050 . 1 . . . . . . . . 5014 1 460 . 1 1 46 46 ALA HB1 H 1 1.119 0.005 . 1 . . . . . . . . 5014 1 461 . 1 1 46 46 ALA HB2 H 1 1.119 0.005 . 1 . . . . . . . . 5014 1 462 . 1 1 46 46 ALA HB3 H 1 1.119 0.005 . 1 . . . . . . . . 5014 1 463 . 1 1 47 47 ILE N N 15 122.250 0.050 . 1 . . . . . . . . 5014 1 464 . 1 1 47 47 ILE H H 1 8.266 0.005 . 1 . . . . . . . . 5014 1 465 . 1 1 47 47 ILE CA C 13 60.732 0.050 . 1 . . . . . . . . 5014 1 466 . 1 1 47 47 ILE HA H 1 4.141 0.005 . 1 . . . . . . . . 5014 1 467 . 1 1 47 47 ILE C C 13 176.940 0.050 . 1 . . . . . . . . 5014 1 468 . 1 1 47 47 ILE CB C 13 39.164 0.050 . 1 . . . . . . . . 5014 1 469 . 1 1 47 47 ILE HB H 1 1.637 0.005 . 1 . . . . . . . . 5014 1 470 . 1 1 47 47 ILE CG1 C 13 26.326 0.050 . 1 . . . . . . . . 5014 1 471 . 1 1 47 47 ILE CG2 C 13 18.482 0.050 . 1 . . . . . . . . 5014 1 472 . 1 1 47 47 ILE HG21 H 1 0.581 0.005 . 1 . . . . . . . . 5014 1 473 . 1 1 47 47 ILE HG22 H 1 0.581 0.005 . 1 . . . . . . . . 5014 1 474 . 1 1 47 47 ILE HG23 H 1 0.581 0.005 . 1 . . . . . . . . 5014 1 475 . 1 1 47 47 ILE CD1 C 13 13.407 0.050 . 1 . . . . . . . . 5014 1 476 . 1 1 47 47 ILE HD11 H 1 0.587 0.005 . 1 . . . . . . . . 5014 1 477 . 1 1 47 47 ILE HD12 H 1 0.587 0.005 . 1 . . . . . . . . 5014 1 478 . 1 1 47 47 ILE HD13 H 1 0.587 0.005 . 1 . . . . . . . . 5014 1 479 . 1 1 47 47 ILE HG12 H 1 1.221 0.005 . 1 . . . . . . . . 5014 1 480 . 1 1 48 48 THR N N 15 118.601 0.050 . 1 . . . . . . . . 5014 1 481 . 1 1 48 48 THR H H 1 8.177 0.005 . 1 . . . . . . . . 5014 1 482 . 1 1 48 48 THR CA C 13 61.426 0.050 . 1 . . . . . . . . 5014 1 483 . 1 1 48 48 THR HA H 1 4.293 0.005 . 1 . . . . . . . . 5014 1 484 . 1 1 48 48 THR C C 13 175.678 0.050 . 1 . . . . . . . . 5014 1 485 . 1 1 48 48 THR CB C 13 69.808 0.050 . 1 . . . . . . . . 5014 1 486 . 1 1 48 48 THR HB H 1 3.994 0.005 . 1 . . . . . . . . 5014 1 487 . 1 1 48 48 THR CG2 C 13 21.798 0.050 . 1 . . . . . . . . 5014 1 488 . 1 1 48 48 THR HG21 H 1 0.952 0.005 . 1 . . . . . . . . 5014 1 489 . 1 1 48 48 THR HG22 H 1 0.952 0.005 . 1 . . . . . . . . 5014 1 490 . 1 1 48 48 THR HG23 H 1 0.952 0.005 . 1 . . . . . . . . 5014 1 491 . 1 1 49 49 GLN N N 15 124.381 0.050 . 1 . . . . . . . . 5014 1 492 . 1 1 49 49 GLN H H 1 8.013 0.005 . 1 . . . . . . . . 5014 1 493 . 1 1 49 49 GLN CA C 13 57.464 0.050 . 1 . . . . . . . . 5014 1 494 . 1 1 49 49 GLN HA H 1 4.208 0.005 . 1 . . . . . . . . 5014 1 495 . 1 1 49 49 GLN C C 13 175.983 0.050 . 1 . . . . . . . . 5014 1 496 . 1 1 49 49 GLN CB C 13 30.798 0.050 . 1 . . . . . . . . 5014 1 497 . 1 1 49 49 GLN HB2 H 1 1.883 0.005 . 1 . . . . . . . . 5014 1 498 . 1 1 49 49 GLN HG2 H 1 2.041 0.005 . 1 . . . . . . . . 5014 1 499 . 1 1 50 50 GLY N N 15 116.977 0.050 . 1 . . . . . . . . 5014 1 500 . 1 1 50 50 GLY H H 1 7.869 0.005 . 1 . . . . . . . . 5014 1 501 . 1 1 50 50 GLY CA C 13 45.352 0.050 . 1 . . . . . . . . 5014 1 502 . 1 1 50 50 GLY C C 13 174.158 0.050 . 1 . . . . . . . . 5014 1 503 . 1 1 50 50 GLY HA2 H 1 4.145 0.005 . 1 . . . . . . . . 5014 1 504 . 1 1 51 51 ASN N N 15 122.114 0.050 . 1 . . . . . . . . 5014 1 505 . 1 1 51 51 ASN H H 1 8.061 0.005 . 1 . . . . . . . . 5014 1 506 . 1 1 51 51 ASN CA C 13 52.600 0.050 . 1 . . . . . . . . 5014 1 507 . 1 1 51 51 ASN HA H 1 4.651 0.005 . 1 . . . . . . . . 5014 1 508 . 1 1 51 51 ASN CB C 13 40.890 0.050 . 1 . . . . . . . . 5014 1 509 . 1 1 51 51 ASN HB2 H 1 2.499 0.005 . 2 . . . . . . . . 5014 1 510 . 1 1 51 51 ASN HB3 H 1 2.280 0.005 . 2 . . . . . . . . 5014 1 511 . 1 1 52 52 LYS N N 15 124.964 0.050 . 1 . . . . . . . . 5014 1 512 . 1 1 52 52 LYS H H 1 8.093 0.005 . 1 . . . . . . . . 5014 1 513 . 1 1 52 52 LYS CA C 13 55.903 0.050 . 1 . . . . . . . . 5014 1 514 . 1 1 52 52 LYS HA H 1 4.092 0.005 . 1 . . . . . . . . 5014 1 515 . 1 1 52 52 LYS C C 13 176.114 0.050 . 1 . . . . . . . . 5014 1 516 . 1 1 52 52 LYS CB C 13 33.270 0.050 . 1 . . . . . . . . 5014 1 517 . 1 1 52 52 LYS HB2 H 1 1.593 0.005 . 1 . . . . . . . . 5014 1 518 . 1 1 53 53 ALA N N 15 126.995 0.050 . 1 . . . . . . . . 5014 1 519 . 1 1 53 53 ALA H H 1 8.129 0.005 . 1 . . . . . . . . 5014 1 520 . 1 1 53 53 ALA CA C 13 50.449 0.050 . 1 . . . . . . . . 5014 1 521 . 1 1 53 53 ALA HA H 1 4.312 0.005 . 1 . . . . . . . . 5014 1 522 . 1 1 53 53 ALA C C 13 175.584 0.050 . 1 . . . . . . . . 5014 1 523 . 1 1 53 53 ALA CB C 13 18.288 0.050 . 1 . . . . . . . . 5014 1 524 . 1 1 53 53 ALA HB1 H 1 1.127 0.005 . 1 . . . . . . . . 5014 1 525 . 1 1 53 53 ALA HB2 H 1 1.127 0.005 . 1 . . . . . . . . 5014 1 526 . 1 1 53 53 ALA HB3 H 1 1.127 0.005 . 1 . . . . . . . . 5014 1 527 . 1 1 54 54 PRO CA C 13 62.781 0.050 . 1 . . . . . . . . 5014 1 528 . 1 1 54 54 PRO HA H 1 4.178 0.005 . 1 . . . . . . . . 5014 1 529 . 1 1 54 54 PRO C C 13 176.772 0.050 . 1 . . . . . . . . 5014 1 530 . 1 1 54 54 PRO CB C 13 32.219 0.050 . 1 . . . . . . . . 5014 1 531 . 1 1 54 54 PRO HB2 H 1 2.065 0.005 . 1 . . . . . . . . 5014 1 532 . 1 1 54 54 PRO HG2 H 1 1.686 0.005 . 1 . . . . . . . . 5014 1 533 . 1 1 55 55 ALA N N 15 124.614 0.050 . 1 . . . . . . . . 5014 1 534 . 1 1 55 55 ALA H H 1 8.191 0.005 . 1 . . . . . . . . 5014 1 535 . 1 1 55 55 ALA CA C 13 52.242 0.050 . 1 . . . . . . . . 5014 1 536 . 1 1 55 55 ALA HA H 1 4.079 0.005 . 1 . . . . . . . . 5014 1 537 . 1 1 55 55 ALA C C 13 177.682 0.050 . 1 . . . . . . . . 5014 1 538 . 1 1 55 55 ALA CB C 13 19.532 0.050 . 1 . . . . . . . . 5014 1 539 . 1 1 55 55 ALA HB1 H 1 1.161 0.005 . 1 . . . . . . . . 5014 1 540 . 1 1 55 55 ALA HB2 H 1 1.161 0.005 . 1 . . . . . . . . 5014 1 541 . 1 1 55 55 ALA HB3 H 1 1.161 0.005 . 1 . . . . . . . . 5014 1 542 . 1 1 56 56 ARG N N 15 121.562 0.050 . 1 . . . . . . . . 5014 1 543 . 1 1 56 56 ARG H H 1 8.053 0.005 . 1 . . . . . . . . 5014 1 544 . 1 1 56 56 ARG CA C 13 53.608 0.050 . 1 . . . . . . . . 5014 1 545 . 1 1 56 56 ARG HA H 1 4.411 0.005 . 1 . . . . . . . . 5014 1 546 . 1 1 56 56 ARG CB C 13 30.507 0.050 . 1 . . . . . . . . 5014 1 547 . 1 1 56 56 ARG HB2 H 1 1.636 0.005 . 2 . . . . . . . . 5014 1 548 . 1 1 56 56 ARG HB3 H 1 1.492 0.005 . 2 . . . . . . . . 5014 1 549 . 1 1 56 56 ARG CD C 13 43.409 0.050 . 1 . . . . . . . . 5014 1 550 . 1 1 56 56 ARG HG2 H 1 1.469 0.005 . 1 . . . . . . . . 5014 1 551 . 1 1 56 56 ARG HD2 H 1 2.992 0.005 . 1 . . . . . . . . 5014 1 552 . 1 1 57 57 PRO CA C 13 62.941 0.050 . 1 . . . . . . . . 5014 1 553 . 1 1 57 57 PRO HA H 1 4.183 0.005 . 1 . . . . . . . . 5014 1 554 . 1 1 57 57 PRO C C 13 176.408 0.050 . 1 . . . . . . . . 5014 1 555 . 1 1 57 57 PRO CB C 13 32.170 0.050 . 1 . . . . . . . . 5014 1 556 . 1 1 57 57 PRO CG C 13 28.675 0.050 . 1 . . . . . . . . 5014 1 557 . 1 1 57 57 PRO CD C 13 51.768 0.050 . 1 . . . . . . . . 5014 1 558 . 1 1 57 57 PRO HD2 H 1 3.545 0.005 . 2 . . . . . . . . 5014 1 559 . 1 1 57 57 PRO HD3 H 1 3.419 0.005 . 2 . . . . . . . . 5014 1 560 . 1 1 57 57 PRO HB2 H 1 2.061 0.005 . 1 . . . . . . . . 5014 1 561 . 1 1 57 57 PRO HG2 H 1 1.692 0.005 . 1 . . . . . . . . 5014 1 562 . 1 1 58 58 ALA N N 15 125.367 0.050 . 1 . . . . . . . . 5014 1 563 . 1 1 58 58 ALA H H 1 8.191 0.005 . 1 . . . . . . . . 5014 1 564 . 1 1 58 58 ALA CA C 13 50.381 0.050 . 1 . . . . . . . . 5014 1 565 . 1 1 58 58 ALA HA H 1 4.382 0.005 . 1 . . . . . . . . 5014 1 566 . 1 1 58 58 ALA C C 13 175.996 0.050 . 1 . . . . . . . . 5014 1 567 . 1 1 58 58 ALA CB C 13 18.692 0.050 . 1 . . . . . . . . 5014 1 568 . 1 1 58 58 ALA HB1 H 1 1.185 0.005 . 1 . . . . . . . . 5014 1 569 . 1 1 58 58 ALA HB2 H 1 1.185 0.005 . 1 . . . . . . . . 5014 1 570 . 1 1 58 58 ALA HB3 H 1 1.185 0.005 . 1 . . . . . . . . 5014 1 571 . 1 1 59 59 PRO CA C 13 63.635 0.050 . 1 . . . . . . . . 5014 1 572 . 1 1 59 59 PRO HA H 1 4.182 0.005 . 1 . . . . . . . . 5014 1 573 . 1 1 59 59 PRO C C 13 176.936 0.050 . 1 . . . . . . . . 5014 1 574 . 1 1 59 59 PRO CB C 13 32.095 0.050 . 1 . . . . . . . . 5014 1 575 . 1 1 59 59 PRO HD2 H 1 3.463 0.005 . 2 . . . . . . . . 5014 1 576 . 1 1 59 59 PRO HD3 H 1 3.585 0.005 . 2 . . . . . . . . 5014 1 577 . 1 1 59 59 PRO HB2 H 1 1.788 0.005 . 1 . . . . . . . . 5014 1 578 . 1 1 60 60 ASP N N 15 117.676 0.050 . 1 . . . . . . . . 5014 1 579 . 1 1 60 60 ASP H H 1 8.148 0.005 . 1 . . . . . . . . 5014 1 580 . 1 1 60 60 ASP CA C 13 53.957 0.050 . 1 . . . . . . . . 5014 1 581 . 1 1 60 60 ASP HA H 1 4.333 0.005 . 1 . . . . . . . . 5014 1 582 . 1 1 60 60 ASP C C 13 175.629 0.050 . 1 . . . . . . . . 5014 1 583 . 1 1 60 60 ASP CB C 13 40.755 0.050 . 1 . . . . . . . . 5014 1 584 . 1 1 60 60 ASP HB2 H 1 2.485 0.005 . 1 . . . . . . . . 5014 1 585 . 1 1 61 61 ALA N N 15 124.107 0.050 . 1 . . . . . . . . 5014 1 586 . 1 1 61 61 ALA H H 1 7.625 0.005 . 1 . . . . . . . . 5014 1 587 . 1 1 61 61 ALA CA C 13 50.428 0.050 . 1 . . . . . . . . 5014 1 588 . 1 1 61 61 ALA HA H 1 4.438 0.005 . 1 . . . . . . . . 5014 1 589 . 1 1 61 61 ALA C C 13 175.662 0.050 . 1 . . . . . . . . 5014 1 590 . 1 1 61 61 ALA CB C 13 18.821 0.050 . 1 . . . . . . . . 5014 1 591 . 1 1 61 61 ALA HB1 H 1 1.183 0.005 . 1 . . . . . . . . 5014 1 592 . 1 1 61 61 ALA HB2 H 1 1.183 0.005 . 1 . . . . . . . . 5014 1 593 . 1 1 61 61 ALA HB3 H 1 1.183 0.005 . 1 . . . . . . . . 5014 1 594 . 1 1 62 62 PRO CA C 13 63.041 0.050 . 1 . . . . . . . . 5014 1 595 . 1 1 62 62 PRO HA H 1 4.217 0.005 . 1 . . . . . . . . 5014 1 596 . 1 1 62 62 PRO C C 13 177.321 0.050 . 1 . . . . . . . . 5014 1 597 . 1 1 62 62 PRO CB C 13 32.235 0.050 . 1 . . . . . . . . 5014 1 598 . 1 1 62 62 PRO HB2 H 1 2.089 0.005 . 2 . . . . . . . . 5014 1 599 . 1 1 62 62 PRO HB3 H 1 1.745 0.005 . 2 . . . . . . . . 5014 1 600 . 1 1 62 62 PRO CG C 13 27.557 0.050 . 1 . . . . . . . . 5014 1 601 . 1 1 62 62 PRO HD2 H 1 3.560 0.005 . 2 . . . . . . . . 5014 1 602 . 1 1 62 62 PRO HD3 H 1 3.453 0.005 . 2 . . . . . . . . 5014 1 603 . 1 1 62 62 PRO HG2 H 1 1.820 0.005 . 1 . . . . . . . . 5014 1 604 . 1 1 63 63 GLU N N 15 120.909 0.050 . 1 . . . . . . . . 5014 1 605 . 1 1 63 63 GLU H H 1 8.410 0.005 . 1 . . . . . . . . 5014 1 606 . 1 1 63 63 GLU CA C 13 56.635 0.050 . 1 . . . . . . . . 5014 1 607 . 1 1 63 63 GLU HA H 1 4.066 0.005 . 1 . . . . . . . . 5014 1 608 . 1 1 63 63 GLU C C 13 176.491 0.050 . 1 . . . . . . . . 5014 1 609 . 1 1 63 63 GLU CB C 13 30.527 0.050 . 1 . . . . . . . . 5014 1 610 . 1 1 63 63 GLU HB2 H 1 1.863 0.005 . 2 . . . . . . . . 5014 1 611 . 1 1 63 63 GLU HB3 H 1 1.750 0.005 . 2 . . . . . . . . 5014 1 612 . 1 1 63 63 GLU CG C 13 36.488 0.050 . 1 . . . . . . . . 5014 1 613 . 1 1 63 63 GLU HG2 H 1 2.108 0.005 . 1 . . . . . . . . 5014 1 614 . 1 1 64 64 ASP N N 15 121.679 0.050 . 1 . . . . . . . . 5014 1 615 . 1 1 64 64 ASP H H 1 8.196 0.005 . 1 . . . . . . . . 5014 1 616 . 1 1 64 64 ASP CA C 13 54.185 0.050 . 1 . . . . . . . . 5014 1 617 . 1 1 64 64 ASP HA H 1 4.506 0.005 . 1 . . . . . . . . 5014 1 618 . 1 1 64 64 ASP C C 13 176.815 0.050 . 1 . . . . . . . . 5014 1 619 . 1 1 64 64 ASP CB C 13 41.437 0.050 . 1 . . . . . . . . 5014 1 620 . 1 1 64 64 ASP HB2 H 1 2.506 0.005 . 1 . . . . . . . . 5014 1 621 . 1 1 65 65 THR N N 15 114.418 0.050 . 1 . . . . . . . . 5014 1 622 . 1 1 65 65 THR H H 1 8.022 0.005 . 1 . . . . . . . . 5014 1 623 . 1 1 65 65 THR CA C 13 61.874 0.050 . 1 . . . . . . . . 5014 1 624 . 1 1 65 65 THR HA H 1 4.151 0.005 . 1 . . . . . . . . 5014 1 625 . 1 1 65 65 THR C C 13 175.739 0.050 . 1 . . . . . . . . 5014 1 626 . 1 1 65 65 THR CB C 13 69.546 0.050 . 1 . . . . . . . . 5014 1 627 . 1 1 65 65 THR HB H 1 4.080 0.005 . 1 . . . . . . . . 5014 1 628 . 1 1 65 65 THR CG2 C 13 21.763 0.050 . 1 . . . . . . . . 5014 1 629 . 1 1 65 65 THR HG21 H 1 1.005 0.005 . 1 . . . . . . . . 5014 1 630 . 1 1 65 65 THR HG22 H 1 1.005 0.005 . 1 . . . . . . . . 5014 1 631 . 1 1 65 65 THR HG23 H 1 1.005 0.005 . 1 . . . . . . . . 5014 1 632 . 1 1 66 66 GLY N N 15 111.304 0.050 . 1 . . . . . . . . 5014 1 633 . 1 1 66 66 GLY H H 1 8.284 0.005 . 1 . . . . . . . . 5014 1 634 . 1 1 66 66 GLY CA C 13 45.472 0.050 . 1 . . . . . . . . 5014 1 635 . 1 1 66 66 GLY C C 13 174.274 0.050 . 1 . . . . . . . . 5014 1 636 . 1 1 66 66 GLY HA2 H 1 3.782 0.005 . 1 . . . . . . . . 5014 1 637 . 1 1 67 67 ASP N N 15 120.653 0.050 . 1 . . . . . . . . 5014 1 638 . 1 1 67 67 ASP H H 1 8.064 0.005 . 1 . . . . . . . . 5014 1 639 . 1 1 67 67 ASP CA C 13 54.335 0.050 . 1 . . . . . . . . 5014 1 640 . 1 1 67 67 ASP HA H 1 4.459 0.005 . 1 . . . . . . . . 5014 1 641 . 1 1 67 67 ASP C C 13 176.710 0.050 . 1 . . . . . . . . 5014 1 642 . 1 1 67 67 ASP CB C 13 41.608 0.050 . 1 . . . . . . . . 5014 1 643 . 1 1 67 67 ASP HB2 H 1 2.438 0.005 . 1 . . . . . . . . 5014 1 644 . 1 1 68 68 SER N N 15 116.164 0.050 . 1 . . . . . . . . 5014 1 645 . 1 1 68 68 SER H H 1 8.121 0.005 . 1 . . . . . . . . 5014 1 646 . 1 1 68 68 SER CA C 13 58.377 0.050 . 1 . . . . . . . . 5014 1 647 . 1 1 68 68 SER HA H 1 4.185 0.005 . 1 . . . . . . . . 5014 1 648 . 1 1 68 68 SER C C 13 174.801 0.050 . 1 . . . . . . . . 5014 1 649 . 1 1 68 68 SER CB C 13 63.922 0.050 . 1 . . . . . . . . 5014 1 650 . 1 1 68 68 SER HB2 H 1 3.614 0.005 . 1 . . . . . . . . 5014 1 651 . 1 1 69 69 ASP N N 15 122.786 0.050 . 1 . . . . . . . . 5014 1 652 . 1 1 69 69 ASP H H 1 8.222 0.005 . 1 . . . . . . . . 5014 1 653 . 1 1 69 69 ASP CA C 13 54.631 0.050 . 1 . . . . . . . . 5014 1 654 . 1 1 69 69 ASP HA H 1 4.407 0.005 . 1 . . . . . . . . 5014 1 655 . 1 1 69 69 ASP C C 13 175.191 0.050 . 1 . . . . . . . . 5014 1 656 . 1 1 69 69 ASP CB C 13 41.192 0.050 . 1 . . . . . . . . 5014 1 657 . 1 1 69 69 ASP HB2 H 1 2.410 0.005 . 1 . . . . . . . . 5014 1 658 . 1 1 70 70 GLU N N 15 123.393 0.050 . 1 . . . . . . . . 5014 1 659 . 1 1 70 70 GLU H H 1 8.348 0.005 . 1 . . . . . . . . 5014 1 660 . 1 1 70 70 GLU CA C 13 55.413 0.050 . 1 . . . . . . . . 5014 1 661 . 1 1 70 70 GLU HA H 1 3.984 0.005 . 1 . . . . . . . . 5014 1 662 . 1 1 70 70 GLU C C 13 176.769 0.050 . 1 . . . . . . . . 5014 1 663 . 1 1 70 70 GLU CB C 13 30.487 0.050 . 1 . . . . . . . . 5014 1 664 . 1 1 70 70 GLU HB2 H 1 1.721 0.005 . 1 . . . . . . . . 5014 1 665 . 1 1 70 70 GLU HG2 H 1 1.826 0.005 . 1 . . . . . . . . 5014 1 666 . 1 1 71 71 TRP N N 15 121.953 0.050 . 1 . . . . . . . . 5014 1 667 . 1 1 71 71 TRP H H 1 7.954 0.005 . 1 . . . . . . . . 5014 1 668 . 1 1 71 71 TRP CA C 13 56.883 0.050 . 1 . . . . . . . . 5014 1 669 . 1 1 71 71 TRP HA H 1 4.450 0.005 . 1 . . . . . . . . 5014 1 670 . 1 1 71 71 TRP C C 13 175.968 0.050 . 1 . . . . . . . . 5014 1 671 . 1 1 71 71 TRP CB C 13 29.804 0.050 . 1 . . . . . . . . 5014 1 672 . 1 1 71 71 TRP HD1 H 1 6.888 0.005 . 2 . . . . . . . . 5014 1 673 . 1 1 71 71 TRP NE1 N 15 129.425 0.050 . 1 . . . . . . . . 5014 1 674 . 1 1 71 71 TRP HE1 H 1 9.849 0.005 . 1 . . . . . . . . 5014 1 675 . 1 1 71 71 TRP HE3 H 1 7.543 0.005 . 1 . . . . . . . . 5014 1 676 . 1 1 71 71 TRP HZ2 H 1 7.264 0.005 . 1 . . . . . . . . 5014 1 677 . 1 1 71 71 TRP HZ3 H 1 7.018 0.005 . 1 . . . . . . . . 5014 1 678 . 1 1 71 71 TRP HB2 H 1 2.962 0.005 . 1 . . . . . . . . 5014 1 679 . 1 1 72 72 VAL N N 15 121.856 0.050 . 1 . . . . . . . . 5014 1 680 . 1 1 72 72 VAL H H 1 7.566 0.005 . 1 . . . . . . . . 5014 1 681 . 1 1 72 72 VAL CA C 13 62.002 0.050 . 1 . . . . . . . . 5014 1 682 . 1 1 72 72 VAL HA H 1 3.790 0.005 . 1 . . . . . . . . 5014 1 683 . 1 1 72 72 VAL C C 13 175.699 0.050 . 1 . . . . . . . . 5014 1 684 . 1 1 72 72 VAL CB C 13 33.148 0.050 . 1 . . . . . . . . 5014 1 685 . 1 1 72 72 VAL HB H 1 1.658 0.005 . 1 . . . . . . . . 5014 1 686 . 1 1 72 72 VAL CG1 C 13 21.078 0.050 . 1 . . . . . . . . 5014 1 687 . 1 1 72 72 VAL HG11 H 1 0.522 0.005 . 1 . . . . . . . . 5014 1 688 . 1 1 72 72 VAL HG12 H 1 0.522 0.005 . 1 . . . . . . . . 5014 1 689 . 1 1 72 72 VAL HG13 H 1 0.522 0.005 . 1 . . . . . . . . 5014 1 690 . 1 1 73 73 PHE N N 15 123.172 0.050 . 1 . . . . . . . . 5014 1 691 . 1 1 73 73 PHE H H 1 7.909 0.005 . 1 . . . . . . . . 5014 1 692 . 1 1 73 73 PHE CA C 13 57.540 0.050 . 1 . . . . . . . . 5014 1 693 . 1 1 73 73 PHE HA H 1 4.413 0.005 . 1 . . . . . . . . 5014 1 694 . 1 1 73 73 PHE C C 13 175.529 0.050 . 1 . . . . . . . . 5014 1 695 . 1 1 73 73 PHE CB C 13 39.889 0.050 . 1 . . . . . . . . 5014 1 696 . 1 1 73 73 PHE HB2 H 1 2.717 0.005 . 2 . . . . . . . . 5014 1 697 . 1 1 73 73 PHE HB3 H 1 2.936 0.005 . 2 . . . . . . . . 5014 1 698 . 1 1 73 73 PHE CZ C 13 129.905 0.050 . 1 . . . . . . . . 5014 1 699 . 1 1 73 73 PHE HZ H 1 7.048 0.005 . 1 . . . . . . . . 5014 1 700 . 1 1 73 73 PHE CD1 C 13 131.916 0.050 . 1 . . . . . . . . 5014 1 701 . 1 1 73 73 PHE HD1 H 1 7.014 0.005 . 3 . . . . . . . . 5014 1 702 . 1 1 73 73 PHE CE1 C 13 131.490 0.050 . 1 . . . . . . . . 5014 1 703 . 1 1 73 73 PHE HE1 H 1 7.115 0.005 . 3 . . . . . . . . 5014 1 704 . 1 1 74 74 ASP N N 15 121.587 0.050 . 1 . . . . . . . . 5014 1 705 . 1 1 74 74 ASP H H 1 8.112 0.005 . 1 . . . . . . . . 5014 1 706 . 1 1 74 74 ASP CA C 13 54.148 0.050 . 1 . . . . . . . . 5014 1 707 . 1 1 74 74 ASP HA H 1 4.417 0.005 . 1 . . . . . . . . 5014 1 708 . 1 1 74 74 ASP C C 13 176.059 0.050 . 1 . . . . . . . . 5014 1 709 . 1 1 74 74 ASP CB C 13 41.275 0.050 . 1 . . . . . . . . 5014 1 710 . 1 1 74 74 ASP HB2 H 1 2.443 0.005 . 1 . . . . . . . . 5014 1 711 . 1 1 75 75 LYS N N 15 121.190 0.050 . 1 . . . . . . . . 5014 1 712 . 1 1 75 75 LYS H H 1 7.723 0.005 . 1 . . . . . . . . 5014 1 713 . 1 1 75 75 LYS CA C 13 59.567 0.050 . 1 . . . . . . . . 5014 1 714 . 1 1 75 75 LYS HA H 1 4.221 0.005 . 1 . . . . . . . . 5014 1 715 . 1 1 75 75 LYS C C 13 175.891 0.050 . 1 . . . . . . . . 5014 1 716 . 1 1 75 75 LYS CB C 13 33.016 0.050 . 1 . . . . . . . . 5014 1 717 . 1 1 75 75 LYS HB2 H 1 1.859 0.005 . 1 . . . . . . . . 5014 1 718 . 1 1 76 76 LYS N N 15 121.166 0.050 . 1 . . . . . . . . 5014 1 719 . 1 1 76 76 LYS H H 1 7.752 0.005 . 1 . . . . . . . . 5014 1 720 . 1 1 76 76 LYS CA C 13 55.683 0.050 . 1 . . . . . . . . 5014 1 721 . 1 1 76 76 LYS HA H 1 4.247 0.005 . 1 . . . . . . . . 5014 1 722 . 1 1 76 76 LYS C C 13 176.012 0.050 . 1 . . . . . . . . 5014 1 723 . 1 1 76 76 LYS CB C 13 32.809 0.050 . 1 . . . . . . . . 5014 1 724 . 1 1 77 77 LEU N N 15 122.243 0.050 . 1 . . . . . . . . 5014 1 725 . 1 1 77 77 LEU H H 1 7.931 0.005 . 1 . . . . . . . . 5014 1 726 . 1 1 77 77 LEU CA C 13 55.375 0.050 . 1 . . . . . . . . 5014 1 727 . 1 1 77 77 LEU HA H 1 4.118 0.005 . 1 . . . . . . . . 5014 1 728 . 1 1 77 77 LEU CB C 13 42.328 0.050 . 1 . . . . . . . . 5014 1 729 . 1 1 77 77 LEU CD1 C 13 26.646 0.050 . 2 . . . . . . . . 5014 1 730 . 1 1 77 77 LEU HD11 H 1 0.674 0.005 . 2 . . . . . . . . 5014 1 731 . 1 1 77 77 LEU HD12 H 1 0.674 0.005 . 2 . . . . . . . . 5014 1 732 . 1 1 77 77 LEU HD13 H 1 0.674 0.005 . 2 . . . . . . . . 5014 1 733 . 1 1 77 77 LEU CD2 C 13 25.774 0.050 . 2 . . . . . . . . 5014 1 734 . 1 1 77 77 LEU HD21 H 1 0.763 0.005 . 2 . . . . . . . . 5014 1 735 . 1 1 77 77 LEU HD22 H 1 0.763 0.005 . 2 . . . . . . . . 5014 1 736 . 1 1 77 77 LEU HD23 H 1 0.763 0.005 . 2 . . . . . . . . 5014 1 737 . 1 1 78 78 LEU N N 15 125.600 0.050 . 1 . . . . . . . . 5014 1 738 . 1 1 78 78 LEU H H 1 8.276 0.005 . 1 . . . . . . . . 5014 1 739 . 1 1 78 78 LEU CA C 13 54.961 0.050 . 1 . . . . . . . . 5014 1 740 . 1 1 78 78 LEU HA H 1 4.177 0.005 . 1 . . . . . . . . 5014 1 741 . 1 1 78 78 LEU HB2 H 1 1.412 0.005 . 1 . . . . . . . . 5014 1 742 . 1 1 78 78 LEU CD1 C 13 23.604 0.050 . 1 . . . . . . . . 5014 1 743 . 1 1 78 78 LEU HD11 H 1 0.670 0.005 . 1 . . . . . . . . 5014 1 744 . 1 1 78 78 LEU HD12 H 1 0.670 0.005 . 1 . . . . . . . . 5014 1 745 . 1 1 78 78 LEU HD13 H 1 0.670 0.005 . 1 . . . . . . . . 5014 1 746 . 1 1 79 79 CYS N N 15 123.958 0.050 . 1 . . . . . . . . 5014 1 747 . 1 1 79 79 CYS H H 1 8.137 0.005 . 1 . . . . . . . . 5014 1 748 . 1 1 79 79 CYS CA C 13 55.989 0.050 . 1 . . . . . . . . 5014 1 749 . 1 1 79 79 CYS HA H 1 4.660 0.005 . 1 . . . . . . . . 5014 1 750 . 1 1 79 79 CYS C C 13 174.736 0.050 . 1 . . . . . . . . 5014 1 751 . 1 1 79 79 CYS CB C 13 42.702 0.050 . 1 . . . . . . . . 5014 1 752 . 1 1 79 79 CYS HB2 H 1 2.732 0.005 . 1 . . . . . . . . 5014 1 753 . 1 1 80 80 GLU N N 15 122.949 0.050 . 1 . . . . . . . . 5014 1 754 . 1 1 80 80 GLU H H 1 8.294 0.005 . 1 . . . . . . . . 5014 1 755 . 1 1 80 80 GLU CA C 13 56.637 0.050 . 1 . . . . . . . . 5014 1 756 . 1 1 80 80 GLU HA H 1 4.108 0.005 . 1 . . . . . . . . 5014 1 757 . 1 1 80 80 GLU C C 13 176.511 0.050 . 1 . . . . . . . . 5014 1 758 . 1 1 80 80 GLU CB C 13 30.547 0.050 . 1 . . . . . . . . 5014 1 759 . 1 1 80 80 GLU HB2 H 1 1.734 0.005 . 1 . . . . . . . . 5014 1 760 . 1 1 80 80 GLU HG2 H 1 1.879 0.005 . 1 . . . . . . . . 5014 1 761 . 1 1 81 81 THR N N 15 121.451 0.050 . 1 . . . . . . . . 5014 1 762 . 1 1 81 81 THR H H 1 8.127 0.005 . 1 . . . . . . . . 5014 1 763 . 1 1 81 81 THR CA C 13 61.148 0.050 . 1 . . . . . . . . 5014 1 764 . 1 1 81 81 THR HA H 1 4.389 0.005 . 1 . . . . . . . . 5014 1 765 . 1 1 81 81 THR CB C 13 69.673 0.050 . 1 . . . . . . . . 5014 1 766 . 1 1 81 81 THR HB H 1 3.938 0.005 . 1 . . . . . . . . 5014 1 767 . 1 1 81 81 THR HG21 H 1 1.165 0.005 . 1 . . . . . . . . 5014 1 768 . 1 1 81 81 THR HG22 H 1 1.165 0.005 . 1 . . . . . . . . 5014 1 769 . 1 1 81 81 THR HG23 H 1 1.165 0.005 . 1 . . . . . . . . 5014 1 770 . 1 1 82 82 GLU N N 15 122.801 0.050 . 1 . . . . . . . . 5014 1 771 . 1 1 82 82 GLU H H 1 8.285 0.005 . 1 . . . . . . . . 5014 1 772 . 1 1 82 82 GLU CA C 13 56.593 0.050 . 1 . . . . . . . . 5014 1 773 . 1 1 82 82 GLU HA H 1 4.127 0.005 . 1 . . . . . . . . 5014 1 774 . 1 1 82 82 GLU HB2 H 1 1.688 0.005 . 1 . . . . . . . . 5014 1 775 . 1 1 82 82 GLU HG2 H 1 1.957 0.005 . 1 . . . . . . . . 5014 1 776 . 1 1 83 83 GLY N N 15 110.337 0.050 . 1 . . . . . . . . 5014 1 777 . 1 1 83 83 GLY H H 1 8.271 0.005 . 1 . . . . . . . . 5014 1 778 . 1 1 83 83 GLY CA C 13 44.291 0.050 . 1 . . . . . . . . 5014 1 779 . 1 1 83 83 GLY HA2 H 1 3.761 0.005 . 1 . . . . . . . . 5014 1 780 . 1 1 83 83 GLY HA3 H 1 4.355 0.005 . 1 . . . . . . . . 5014 1 781 . 1 1 83 83 GLY C C 13 174.368 0.050 . 1 . . . . . . . . 5014 1 782 . 1 1 84 84 ARG N N 15 120.590 0.050 . 1 . . . . . . . . 5014 1 783 . 1 1 84 84 ARG H H 1 7.870 0.005 . 1 . . . . . . . . 5014 1 784 . 1 1 84 84 ARG CA C 13 56.024 0.050 . 1 . . . . . . . . 5014 1 785 . 1 1 84 84 ARG HA H 1 4.173 0.005 . 1 . . . . . . . . 5014 1 786 . 1 1 84 84 ARG C C 13 175.507 0.050 . 1 . . . . . . . . 5014 1 787 . 1 1 84 84 ARG CB C 13 31.122 0.050 . 1 . . . . . . . . 5014 1 788 . 1 1 84 84 ARG HB2 H 1 1.904 0.005 . 1 . . . . . . . . 5014 1 789 . 1 1 85 85 VAL N N 15 118.273 0.050 . 1 . . . . . . . . 5014 1 790 . 1 1 85 85 VAL H H 1 7.504 0.005 . 1 . . . . . . . . 5014 1 791 . 1 1 85 85 VAL CA C 13 60.836 0.050 . 1 . . . . . . . . 5014 1 792 . 1 1 85 85 VAL HA H 1 4.374 0.005 . 1 . . . . . . . . 5014 1 793 . 1 1 85 85 VAL C C 13 175.574 0.050 . 1 . . . . . . . . 5014 1 794 . 1 1 85 85 VAL CB C 13 36.053 0.050 . 1 . . . . . . . . 5014 1 795 . 1 1 85 85 VAL HB H 1 1.771 0.005 . 1 . . . . . . . . 5014 1 796 . 1 1 85 85 VAL CG1 C 13 21.855 0.050 . 2 . . . . . . . . 5014 1 797 . 1 1 85 85 VAL HG11 H 1 0.668 0.005 . 2 . . . . . . . . 5014 1 798 . 1 1 85 85 VAL HG12 H 1 0.668 0.005 . 2 . . . . . . . . 5014 1 799 . 1 1 85 85 VAL HG13 H 1 0.668 0.005 . 2 . . . . . . . . 5014 1 800 . 1 1 85 85 VAL HG21 H 1 0.726 0.005 . 1 . . . . . . . . 5014 1 801 . 1 1 85 85 VAL HG22 H 1 0.726 0.005 . 1 . . . . . . . . 5014 1 802 . 1 1 85 85 VAL HG23 H 1 0.726 0.005 . 1 . . . . . . . . 5014 1 803 . 1 1 86 86 ARG N N 15 125.773 0.050 . 1 . . . . . . . . 5014 1 804 . 1 1 86 86 ARG H H 1 8.318 0.005 . 1 . . . . . . . . 5014 1 805 . 1 1 86 86 ARG CA C 13 54.540 0.050 . 1 . . . . . . . . 5014 1 806 . 1 1 86 86 ARG HA H 1 4.424 0.005 . 1 . . . . . . . . 5014 1 807 . 1 1 86 86 ARG CB C 13 33.709 0.050 . 1 . . . . . . . . 5014 1 808 . 1 1 86 86 ARG HB2 H 1 1.460 0.005 . 2 . . . . . . . . 5014 1 809 . 1 1 86 86 ARG HB3 H 1 1.601 0.005 . 2 . . . . . . . . 5014 1 810 . 1 1 87 87 VAL N N 15 122.115 0.050 . 1 . . . . . . . . 5014 1 811 . 1 1 87 87 VAL H H 1 8.076 0.005 . 1 . . . . . . . . 5014 1 812 . 1 1 87 87 VAL CA C 13 60.816 0.050 . 1 . . . . . . . . 5014 1 813 . 1 1 87 87 VAL HA H 1 4.504 0.005 . 1 . . . . . . . . 5014 1 814 . 1 1 87 87 VAL C C 13 175.998 0.050 . 1 . . . . . . . . 5014 1 815 . 1 1 87 87 VAL CB C 13 32.929 0.050 . 1 . . . . . . . . 5014 1 816 . 1 1 87 87 VAL HB H 1 1.604 0.005 . 1 . . . . . . . . 5014 1 817 . 1 1 87 87 VAL CG1 C 13 21.790 0.050 . 2 . . . . . . . . 5014 1 818 . 1 1 87 87 VAL HG11 H 1 0.611 0.005 . 2 . . . . . . . . 5014 1 819 . 1 1 87 87 VAL HG12 H 1 0.611 0.005 . 2 . . . . . . . . 5014 1 820 . 1 1 87 87 VAL HG13 H 1 0.611 0.005 . 2 . . . . . . . . 5014 1 821 . 1 1 87 87 VAL CG2 C 13 21.217 0.050 . 2 . . . . . . . . 5014 1 822 . 1 1 87 87 VAL HG21 H 1 0.404 0.005 . 2 . . . . . . . . 5014 1 823 . 1 1 87 87 VAL HG22 H 1 0.404 0.005 . 2 . . . . . . . . 5014 1 824 . 1 1 87 87 VAL HG23 H 1 0.404 0.005 . 2 . . . . . . . . 5014 1 825 . 1 1 88 88 GLU N N 15 128.515 0.050 . 1 . . . . . . . . 5014 1 826 . 1 1 88 88 GLU H H 1 8.798 0.005 . 1 . . . . . . . . 5014 1 827 . 1 1 88 88 GLU CA C 13 54.857 0.050 . 1 . . . . . . . . 5014 1 828 . 1 1 88 88 GLU HA H 1 4.540 0.005 . 1 . . . . . . . . 5014 1 829 . 1 1 88 88 GLU CB C 13 33.065 0.050 . 1 . . . . . . . . 5014 1 830 . 1 1 88 88 GLU HB2 H 1 1.673 0.005 . 1 . . . . . . . . 5014 1 831 . 1 1 89 89 THR N N 15 126.217 0.050 . 1 . . . . . . . . 5014 1 832 . 1 1 89 89 THR H H 1 9.020 0.005 . 1 . . . . . . . . 5014 1 833 . 1 1 89 89 THR CA C 13 62.183 0.050 . 1 . . . . . . . . 5014 1 834 . 1 1 89 89 THR HA H 1 5.051 0.005 . 1 . . . . . . . . 5014 1 835 . 1 1 89 89 THR C C 13 174.458 0.050 . 1 . . . . . . . . 5014 1 836 . 1 1 89 89 THR CB C 13 70.868 0.050 . 1 . . . . . . . . 5014 1 837 . 1 1 89 89 THR HB H 1 3.876 0.005 . 1 . . . . . . . . 5014 1 838 . 1 1 89 89 THR CG2 C 13 24.447 0.050 . 1 . . . . . . . . 5014 1 839 . 1 1 89 89 THR HG21 H 1 1.171 0.005 . 1 . . . . . . . . 5014 1 840 . 1 1 89 89 THR HG22 H 1 1.171 0.005 . 1 . . . . . . . . 5014 1 841 . 1 1 89 89 THR HG23 H 1 1.171 0.005 . 1 . . . . . . . . 5014 1 842 . 1 1 90 90 THR N N 15 122.168 0.050 . 1 . . . . . . . . 5014 1 843 . 1 1 90 90 THR H H 1 9.218 0.005 . 1 . . . . . . . . 5014 1 844 . 1 1 90 90 THR CA C 13 59.588 0.050 . 1 . . . . . . . . 5014 1 845 . 1 1 90 90 THR HA H 1 4.605 0.005 . 1 . . . . . . . . 5014 1 846 . 1 1 90 90 THR C C 13 174.592 0.050 . 1 . . . . . . . . 5014 1 847 . 1 1 90 90 THR CB C 13 71.264 0.050 . 1 . . . . . . . . 5014 1 848 . 1 1 90 90 THR HB H 1 4.556 0.005 . 1 . . . . . . . . 5014 1 849 . 1 1 90 90 THR CG2 C 13 22.039 0.050 . 1 . . . . . . . . 5014 1 850 . 1 1 90 90 THR HG21 H 1 1.040 0.005 . 1 . . . . . . . . 5014 1 851 . 1 1 90 90 THR HG22 H 1 1.040 0.005 . 1 . . . . . . . . 5014 1 852 . 1 1 90 90 THR HG23 H 1 1.040 0.005 . 1 . . . . . . . . 5014 1 853 . 1 1 91 91 LYS N N 15 116.730 0.050 . 1 . . . . . . . . 5014 1 854 . 1 1 91 91 LYS H H 1 8.148 0.005 . 1 . . . . . . . . 5014 1 855 . 1 1 91 91 LYS CA C 13 58.687 0.050 . 1 . . . . . . . . 5014 1 856 . 1 1 91 91 LYS HA H 1 4.531 0.005 . 1 . . . . . . . . 5014 1 857 . 1 1 91 91 LYS C C 13 176.023 0.050 . 1 . . . . . . . . 5014 1 858 . 1 1 91 91 LYS CB C 13 32.624 0.050 . 1 . . . . . . . . 5014 1 859 . 1 1 91 91 LYS HB2 H 1 1.642 0.005 . 2 . . . . . . . . 5014 1 860 . 1 1 91 91 LYS HB3 H 1 1.784 0.005 . 2 . . . . . . . . 5014 1 861 . 1 1 92 92 ASP N N 15 112.350 0.050 . 1 . . . . . . . . 5014 1 862 . 1 1 92 92 ASP H H 1 7.711 0.005 . 1 . . . . . . . . 5014 1 863 . 1 1 92 92 ASP CA C 13 53.200 0.050 . 1 . . . . . . . . 5014 1 864 . 1 1 92 92 ASP HA H 1 4.831 0.005 . 1 . . . . . . . . 5014 1 865 . 1 1 92 92 ASP C C 13 177.082 0.050 . 1 . . . . . . . . 5014 1 866 . 1 1 92 92 ASP CB C 13 42.848 0.050 . 1 . . . . . . . . 5014 1 867 . 1 1 92 92 ASP HB2 H 1 2.679 0.005 . 2 . . . . . . . . 5014 1 868 . 1 1 92 92 ASP HB3 H 1 2.437 0.005 . 2 . . . . . . . . 5014 1 869 . 1 1 93 93 ARG N N 15 120.038 0.050 . 1 . . . . . . . . 5014 1 870 . 1 1 93 93 ARG H H 1 7.439 0.005 . 1 . . . . . . . . 5014 1 871 . 1 1 93 93 ARG CA C 13 55.661 0.050 . 1 . . . . . . . . 5014 1 872 . 1 1 93 93 ARG HA H 1 4.974 0.005 . 1 . . . . . . . . 5014 1 873 . 1 1 93 93 ARG C C 13 173.981 0.050 . 1 . . . . . . . . 5014 1 874 . 1 1 93 93 ARG CB C 13 33.685 0.050 . 1 . . . . . . . . 5014 1 875 . 1 1 93 93 ARG HB2 H 1 1.674 0.005 . 2 . . . . . . . . 5014 1 876 . 1 1 93 93 ARG HB3 H 1 1.502 0.005 . 2 . . . . . . . . 5014 1 877 . 1 1 93 93 ARG CD C 13 43.694 0.050 . 1 . . . . . . . . 5014 1 878 . 1 1 93 93 ARG HD2 H 1 2.872 0.005 . 1 . . . . . . . . 5014 1 879 . 1 1 94 94 SER N N 15 115.888 0.050 . 1 . . . . . . . . 5014 1 880 . 1 1 94 94 SER H H 1 8.705 0.005 . 1 . . . . . . . . 5014 1 881 . 1 1 94 94 SER CA C 13 57.910 0.050 . 1 . . . . . . . . 5014 1 882 . 1 1 94 94 SER HA H 1 5.202 0.005 . 1 . . . . . . . . 5014 1 883 . 1 1 94 94 SER C C 13 173.279 0.050 . 1 . . . . . . . . 5014 1 884 . 1 1 94 94 SER CB C 13 65.013 0.050 . 1 . . . . . . . . 5014 1 885 . 1 1 94 94 SER HB2 H 1 3.614 0.005 . 1 . . . . . . . . 5014 1 886 . 1 1 95 95 ILE N N 15 127.369 0.050 . 1 . . . . . . . . 5014 1 887 . 1 1 95 95 ILE H H 1 8.784 0.005 . 1 . . . . . . . . 5014 1 888 . 1 1 95 95 ILE CA C 13 59.817 0.050 . 1 . . . . . . . . 5014 1 889 . 1 1 95 95 ILE HA H 1 5.084 0.005 . 1 . . . . . . . . 5014 1 890 . 1 1 95 95 ILE CB C 13 40.997 0.050 . 1 . . . . . . . . 5014 1 891 . 1 1 95 95 ILE HB H 1 1.533 0.005 . 1 . . . . . . . . 5014 1 892 . 1 1 95 95 ILE CG2 C 13 18.408 0.050 . 1 . . . . . . . . 5014 1 893 . 1 1 95 95 ILE HG21 H 1 0.514 0.005 . 1 . . . . . . . . 5014 1 894 . 1 1 95 95 ILE HG22 H 1 0.514 0.005 . 1 . . . . . . . . 5014 1 895 . 1 1 95 95 ILE HG23 H 1 0.514 0.005 . 1 . . . . . . . . 5014 1 896 . 1 1 95 95 ILE CD1 C 13 14.474 0.050 . 1 . . . . . . . . 5014 1 897 . 1 1 95 95 ILE HD11 H 1 0.561 0.005 . 1 . . . . . . . . 5014 1 898 . 1 1 95 95 ILE HD12 H 1 0.561 0.005 . 1 . . . . . . . . 5014 1 899 . 1 1 95 95 ILE HD13 H 1 0.561 0.005 . 1 . . . . . . . . 5014 1 900 . 1 1 96 96 PHE N N 15 134.035 0.050 . 1 . . . . . . . . 5014 1 901 . 1 1 96 96 PHE H H 1 8.789 0.005 . 1 . . . . . . . . 5014 1 902 . 1 1 96 96 PHE CA C 13 55.543 0.050 . 1 . . . . . . . . 5014 1 903 . 1 1 96 96 PHE HA H 1 4.496 0.005 . 1 . . . . . . . . 5014 1 904 . 1 1 96 96 PHE CB C 13 41.098 0.050 . 1 . . . . . . . . 5014 1 905 . 1 1 96 96 PHE CZ C 13 129.331 0.050 . 1 . . . . . . . . 5014 1 906 . 1 1 96 96 PHE HZ H 1 6.829 0.005 . 1 . . . . . . . . 5014 1 907 . 1 1 96 96 PHE HB2 H 1 0.478 0.005 . 1 . . . . . . . . 5014 1 908 . 1 1 96 96 PHE CD1 C 13 130.448 0.050 . 1 . . . . . . . . 5014 1 909 . 1 1 96 96 PHE HD1 H 1 5.961 0.005 . 1 . . . . . . . . 5014 1 910 . 1 1 96 96 PHE CE1 C 13 130.266 0.050 . 1 . . . . . . . . 5014 1 911 . 1 1 96 96 PHE HE1 H 1 6.421 0.005 . 1 . . . . . . . . 5014 1 912 . 1 1 97 97 THR N N 15 121.388 0.050 . 1 . . . . . . . . 5014 1 913 . 1 1 97 97 THR H H 1 8.297 0.005 . 1 . . . . . . . . 5014 1 914 . 1 1 97 97 THR CA C 13 60.171 0.050 . 1 . . . . . . . . 5014 1 915 . 1 1 97 97 THR HA H 1 4.980 0.005 . 1 . . . . . . . . 5014 1 916 . 1 1 97 97 THR CB C 13 71.619 0.050 . 1 . . . . . . . . 5014 1 917 . 1 1 97 97 THR HB H 1 4.386 0.005 . 1 . . . . . . . . 5014 1 918 . 1 1 97 97 THR CG2 C 13 21.652 0.050 . 1 . . . . . . . . 5014 1 919 . 1 1 97 97 THR HG21 H 1 0.754 0.005 . 1 . . . . . . . . 5014 1 920 . 1 1 97 97 THR HG22 H 1 0.754 0.005 . 1 . . . . . . . . 5014 1 921 . 1 1 97 97 THR HG23 H 1 0.754 0.005 . 1 . . . . . . . . 5014 1 922 . 1 1 98 98 VAL N N 15 123.113 0.050 . 1 . . . . . . . . 5014 1 923 . 1 1 98 98 VAL H H 1 8.444 0.005 . 1 . . . . . . . . 5014 1 924 . 1 1 98 98 VAL CA C 13 60.763 0.050 . 1 . . . . . . . . 5014 1 925 . 1 1 98 98 VAL HA H 1 4.242 0.005 . 1 . . . . . . . . 5014 1 926 . 1 1 98 98 VAL C C 13 176.126 0.050 . 1 . . . . . . . . 5014 1 927 . 1 1 98 98 VAL CB C 13 35.053 0.050 . 1 . . . . . . . . 5014 1 928 . 1 1 98 98 VAL HB H 1 1.597 0.005 . 1 . . . . . . . . 5014 1 929 . 1 1 98 98 VAL CG1 C 13 22.565 0.050 . 2 . . . . . . . . 5014 1 930 . 1 1 98 98 VAL HG11 H 1 0.534 0.005 . 2 . . . . . . . . 5014 1 931 . 1 1 98 98 VAL HG12 H 1 0.534 0.005 . 2 . . . . . . . . 5014 1 932 . 1 1 98 98 VAL HG13 H 1 0.534 0.005 . 2 . . . . . . . . 5014 1 933 . 1 1 98 98 VAL HG21 H 1 0.750 0.005 . 2 . . . . . . . . 5014 1 934 . 1 1 98 98 VAL HG22 H 1 0.750 0.005 . 2 . . . . . . . . 5014 1 935 . 1 1 98 98 VAL HG23 H 1 0.750 0.005 . 2 . . . . . . . . 5014 1 936 . 1 1 99 99 GLU N N 15 126.677 0.050 . 1 . . . . . . . . 5014 1 937 . 1 1 99 99 GLU H H 1 8.458 0.005 . 1 . . . . . . . . 5014 1 938 . 1 1 99 99 GLU CA C 13 56.728 0.050 . 1 . . . . . . . . 5014 1 939 . 1 1 99 99 GLU HA H 1 3.882 0.005 . 1 . . . . . . . . 5014 1 940 . 1 1 99 99 GLU C C 13 176.230 0.050 . 1 . . . . . . . . 5014 1 941 . 1 1 99 99 GLU CB C 13 29.679 0.050 . 1 . . . . . . . . 5014 1 942 . 1 1 99 99 GLU CG C 13 35.835 0.050 . 1 . . . . . . . . 5014 1 943 . 1 1 99 99 GLU HB2 H 1 1.624 0.005 . 1 . . . . . . . . 5014 1 944 . 1 1 99 99 GLU HG2 H 1 1.970 0.005 . 1 . . . . . . . . 5014 1 945 . 1 1 100 100 GLY N N 15 109.578 0.050 . 1 . . . . . . . . 5014 1 946 . 1 1 100 100 GLY H H 1 7.602 0.005 . 1 . . . . . . . . 5014 1 947 . 1 1 100 100 GLY CA C 13 46.492 0.050 . 1 . . . . . . . . 5014 1 948 . 1 1 100 100 GLY C C 13 174.091 0.050 . 1 . . . . . . . . 5014 1 949 . 1 1 100 100 GLY HA2 H 1 3.330 0.005 . 1 . . . . . . . . 5014 1 950 . 1 1 101 101 ALA N N 15 123.958 0.050 . 1 . . . . . . . . 5014 1 951 . 1 1 101 101 ALA H H 1 8.401 0.005 . 1 . . . . . . . . 5014 1 952 . 1 1 101 101 ALA CA C 13 53.222 0.050 . 1 . . . . . . . . 5014 1 953 . 1 1 101 101 ALA HA H 1 3.891 0.005 . 1 . . . . . . . . 5014 1 954 . 1 1 101 101 ALA C C 13 177.043 0.050 . 1 . . . . . . . . 5014 1 955 . 1 1 101 101 ALA CB C 13 19.514 0.050 . 1 . . . . . . . . 5014 1 956 . 1 1 101 101 ALA HB1 H 1 1.057 0.005 . 1 . . . . . . . . 5014 1 957 . 1 1 101 101 ALA HB2 H 1 1.057 0.005 . 1 . . . . . . . . 5014 1 958 . 1 1 101 101 ALA HB3 H 1 1.057 0.005 . 1 . . . . . . . . 5014 1 959 . 1 1 102 102 GLU N N 15 122.892 0.050 . 1 . . . . . . . . 5014 1 960 . 1 1 102 102 GLU H H 1 9.610 0.005 . 1 . . . . . . . . 5014 1 961 . 1 1 102 102 GLU CA C 13 53.703 0.050 . 1 . . . . . . . . 5014 1 962 . 1 1 102 102 GLU HA H 1 4.573 0.005 . 1 . . . . . . . . 5014 1 963 . 1 1 102 102 GLU C C 13 177.544 0.050 . 1 . . . . . . . . 5014 1 964 . 1 1 102 102 GLU CB C 13 33.799 0.050 . 1 . . . . . . . . 5014 1 965 . 1 1 102 102 GLU CG C 13 35.648 0.050 . 1 . . . . . . . . 5014 1 966 . 1 1 102 102 GLU HB2 H 1 1.597 0.005 . 1 . . . . . . . . 5014 1 967 . 1 1 102 102 GLU HG2 H 1 2.126 0.005 . 1 . . . . . . . . 5014 1 968 . 1 1 103 103 LYS N N 15 122.929 0.050 . 1 . . . . . . . . 5014 1 969 . 1 1 103 103 LYS H H 1 8.961 0.005 . 1 . . . . . . . . 5014 1 970 . 1 1 103 103 LYS CA C 13 59.451 0.050 . 1 . . . . . . . . 5014 1 971 . 1 1 103 103 LYS HA H 1 3.610 0.005 . 1 . . . . . . . . 5014 1 972 . 1 1 103 103 LYS C C 13 179.102 0.050 . 1 . . . . . . . . 5014 1 973 . 1 1 103 103 LYS CB C 13 31.552 0.050 . 1 . . . . . . . . 5014 1 974 . 1 1 103 103 LYS HB2 H 1 1.590 0.005 . 2 . . . . . . . . 5014 1 975 . 1 1 103 103 LYS HB3 H 1 1.687 0.005 . 2 . . . . . . . . 5014 1 976 . 1 1 103 103 LYS CG C 13 24.573 0.050 . 1 . . . . . . . . 5014 1 977 . 1 1 103 103 LYS HG2 H 1 1.306 0.005 . 1 . . . . . . . . 5014 1 978 . 1 1 104 104 GLU N N 15 115.717 0.050 . 1 . . . . . . . . 5014 1 979 . 1 1 104 104 GLU H H 1 8.440 0.005 . 1 . . . . . . . . 5014 1 980 . 1 1 104 104 GLU CA C 13 58.671 0.050 . 1 . . . . . . . . 5014 1 981 . 1 1 104 104 GLU HA H 1 3.977 0.005 . 1 . . . . . . . . 5014 1 982 . 1 1 104 104 GLU C C 13 176.727 0.050 . 1 . . . . . . . . 5014 1 983 . 1 1 104 104 GLU CB C 13 29.353 0.050 . 1 . . . . . . . . 5014 1 984 . 1 1 104 104 GLU CG C 13 36.985 0.050 . 1 . . . . . . . . 5014 1 985 . 1 1 104 104 GLU HG2 H 1 2.079 0.005 . 2 . . . . . . . . 5014 1 986 . 1 1 104 104 GLU HG3 H 1 2.139 0.005 . 2 . . . . . . . . 5014 1 987 . 1 1 104 104 GLU HB2 H 1 1.871 0.005 . 1 . . . . . . . . 5014 1 988 . 1 1 105 105 ASP N N 15 116.307 0.050 . 1 . . . . . . . . 5014 1 989 . 1 1 105 105 ASP H H 1 8.158 0.005 . 1 . . . . . . . . 5014 1 990 . 1 1 105 105 ASP CA C 13 55.712 0.050 . 1 . . . . . . . . 5014 1 991 . 1 1 105 105 ASP HA H 1 4.217 0.005 . 1 . . . . . . . . 5014 1 992 . 1 1 105 105 ASP C C 13 177.164 0.050 . 1 . . . . . . . . 5014 1 993 . 1 1 105 105 ASP CB C 13 41.624 0.050 . 1 . . . . . . . . 5014 1 994 . 1 1 105 105 ASP HB2 H 1 2.673 0.005 . 2 . . . . . . . . 5014 1 995 . 1 1 105 105 ASP HB3 H 1 2.420 0.005 . 2 . . . . . . . . 5014 1 996 . 1 1 106 106 GLU N N 15 121.378 0.050 . 1 . . . . . . . . 5014 1 997 . 1 1 106 106 GLU H H 1 7.653 0.005 . 1 . . . . . . . . 5014 1 998 . 1 1 106 106 GLU CA C 13 56.861 0.050 . 1 . . . . . . . . 5014 1 999 . 1 1 106 106 GLU HA H 1 3.914 0.005 . 1 . . . . . . . . 5014 1 1000 . 1 1 106 106 GLU C C 13 175.318 0.050 . 1 . . . . . . . . 5014 1 1001 . 1 1 106 106 GLU CB C 13 30.672 0.050 . 1 . . . . . . . . 5014 1 1002 . 1 1 106 106 GLU HB2 H 1 2.025 0.005 . 2 . . . . . . . . 5014 1 1003 . 1 1 106 106 GLU HB3 H 1 2.261 0.005 . 2 . . . . . . . . 5014 1 1004 . 1 1 107 107 GLY N N 15 110.575 0.050 . 1 . . . . . . . . 5014 1 1005 . 1 1 107 107 GLY H H 1 8.424 0.005 . 1 . . . . . . . . 5014 1 1006 . 1 1 107 107 GLY CA C 13 44.290 0.050 . 1 . . . . . . . . 5014 1 1007 . 1 1 107 107 GLY HA2 H 1 3.747 0.005 . 1 . . . . . . . . 5014 1 1008 . 1 1 108 108 VAL N N 15 120.225 0.050 . 1 . . . . . . . . 5014 1 1009 . 1 1 108 108 VAL H H 1 8.012 0.005 . 1 . . . . . . . . 5014 1 1010 . 1 1 108 108 VAL CA C 13 61.763 0.050 . 1 . . . . . . . . 5014 1 1011 . 1 1 108 108 VAL HA H 1 4.634 0.005 . 1 . . . . . . . . 5014 1 1012 . 1 1 108 108 VAL C C 13 175.875 0.050 . 1 . . . . . . . . 5014 1 1013 . 1 1 108 108 VAL CB C 13 33.536 0.050 . 1 . . . . . . . . 5014 1 1014 . 1 1 108 108 VAL HB H 1 1.610 0.005 . 1 . . . . . . . . 5014 1 1015 . 1 1 108 108 VAL CG1 C 13 21.259 0.050 . 2 . . . . . . . . 5014 1 1016 . 1 1 108 108 VAL HG11 H 1 0.561 0.005 . 2 . . . . . . . . 5014 1 1017 . 1 1 108 108 VAL HG12 H 1 0.561 0.005 . 2 . . . . . . . . 5014 1 1018 . 1 1 108 108 VAL HG13 H 1 0.561 0.005 . 2 . . . . . . . . 5014 1 1019 . 1 1 108 108 VAL CG2 C 13 21.581 0.050 . 2 . . . . . . . . 5014 1 1020 . 1 1 108 108 VAL HG21 H 1 0.750 0.005 . 2 . . . . . . . . 5014 1 1021 . 1 1 108 108 VAL HG22 H 1 0.750 0.005 . 2 . . . . . . . . 5014 1 1022 . 1 1 108 108 VAL HG23 H 1 0.750 0.005 . 2 . . . . . . . . 5014 1 1023 . 1 1 109 109 TYR N N 15 130.390 0.050 . 1 . . . . . . . . 5014 1 1024 . 1 1 109 109 TYR H H 1 9.708 0.005 . 1 . . . . . . . . 5014 1 1025 . 1 1 109 109 TYR CA C 13 56.744 0.050 . 1 . . . . . . . . 5014 1 1026 . 1 1 109 109 TYR HA H 1 4.970 0.005 . 1 . . . . . . . . 5014 1 1027 . 1 1 109 109 TYR C C 13 175.432 0.050 . 1 . . . . . . . . 5014 1 1028 . 1 1 109 109 TYR CB C 13 40.649 0.050 . 1 . . . . . . . . 5014 1 1029 . 1 1 109 109 TYR HB2 H 1 2.507 0.005 . 2 . . . . . . . . 5014 1 1030 . 1 1 109 109 TYR HB3 H 1 2.763 0.005 . 2 . . . . . . . . 5014 1 1031 . 1 1 109 109 TYR CD1 C 13 133.084 0.050 . 1 . . . . . . . . 5014 1 1032 . 1 1 109 109 TYR HD1 H 1 6.659 0.005 . 3 . . . . . . . . 5014 1 1033 . 1 1 109 109 TYR CE1 C 13 117.150 0.050 . 1 . . . . . . . . 5014 1 1034 . 1 1 109 109 TYR HE1 H 1 6.434 0.005 . 3 . . . . . . . . 5014 1 1035 . 1 1 110 110 THR N N 15 119.757 0.050 . 1 . . . . . . . . 5014 1 1036 . 1 1 110 110 THR H H 1 9.048 0.005 . 1 . . . . . . . . 5014 1 1037 . 1 1 110 110 THR CA C 13 61.504 0.050 . 1 . . . . . . . . 5014 1 1038 . 1 1 110 110 THR HA H 1 4.974 0.005 . 1 . . . . . . . . 5014 1 1039 . 1 1 110 110 THR C C 13 173.406 0.050 . 1 . . . . . . . . 5014 1 1040 . 1 1 110 110 THR CB C 13 71.757 0.050 . 1 . . . . . . . . 5014 1 1041 . 1 1 110 110 THR HB H 1 3.334 0.005 . 1 . . . . . . . . 5014 1 1042 . 1 1 110 110 THR CG2 C 13 21.944 0.050 . 1 . . . . . . . . 5014 1 1043 . 1 1 110 110 THR HG21 H 1 0.840 0.005 . 1 . . . . . . . . 5014 1 1044 . 1 1 110 110 THR HG22 H 1 0.840 0.005 . 1 . . . . . . . . 5014 1 1045 . 1 1 110 110 THR HG23 H 1 0.840 0.005 . 1 . . . . . . . . 5014 1 1046 . 1 1 111 111 VAL N N 15 128.767 0.050 . 1 . . . . . . . . 5014 1 1047 . 1 1 111 111 VAL H H 1 8.425 0.005 . 1 . . . . . . . . 5014 1 1048 . 1 1 111 111 VAL CA C 13 59.203 0.050 . 1 . . . . . . . . 5014 1 1049 . 1 1 111 111 VAL HA H 1 4.217 0.005 . 1 . . . . . . . . 5014 1 1050 . 1 1 111 111 VAL C C 13 174.030 0.050 . 1 . . . . . . . . 5014 1 1051 . 1 1 111 111 VAL CB C 13 32.751 0.050 . 1 . . . . . . . . 5014 1 1052 . 1 1 111 111 VAL HB H 1 0.634 0.005 . 1 . . . . . . . . 5014 1 1053 . 1 1 111 111 VAL CG1 C 13 19.831 0.050 . 2 . . . . . . . . 5014 1 1054 . 1 1 111 111 VAL HG11 H 1 -0.052 0.005 . 2 . . . . . . . . 5014 1 1055 . 1 1 111 111 VAL HG12 H 1 -0.052 0.005 . 2 . . . . . . . . 5014 1 1056 . 1 1 111 111 VAL HG13 H 1 -0.052 0.005 . 2 . . . . . . . . 5014 1 1057 . 1 1 111 111 VAL CG2 C 13 20.131 0.050 . 2 . . . . . . . . 5014 1 1058 . 1 1 111 111 VAL HG21 H 1 -0.608 0.005 . 2 . . . . . . . . 5014 1 1059 . 1 1 111 111 VAL HG22 H 1 -0.608 0.005 . 2 . . . . . . . . 5014 1 1060 . 1 1 111 111 VAL HG23 H 1 -0.608 0.005 . 2 . . . . . . . . 5014 1 1061 . 1 1 112 112 THR N N 15 122.932 0.050 . 1 . . . . . . . . 5014 1 1062 . 1 1 112 112 THR H H 1 8.358 0.005 . 1 . . . . . . . . 5014 1 1063 . 1 1 112 112 THR CA C 13 61.310 0.050 . 1 . . . . . . . . 5014 1 1064 . 1 1 112 112 THR HA H 1 4.791 0.005 . 1 . . . . . . . . 5014 1 1065 . 1 1 112 112 THR C C 13 174.226 0.050 . 1 . . . . . . . . 5014 1 1066 . 1 1 112 112 THR CB C 13 71.826 0.050 . 1 . . . . . . . . 5014 1 1067 . 1 1 112 112 THR HB H 1 3.563 0.005 . 1 . . . . . . . . 5014 1 1068 . 1 1 112 112 THR CG2 C 13 21.220 0.050 . 1 . . . . . . . . 5014 1 1069 . 1 1 112 112 THR HG21 H 1 0.907 0.005 . 1 . . . . . . . . 5014 1 1070 . 1 1 112 112 THR HG22 H 1 0.907 0.005 . 1 . . . . . . . . 5014 1 1071 . 1 1 112 112 THR HG23 H 1 0.907 0.005 . 1 . . . . . . . . 5014 1 1072 . 1 1 113 113 VAL N N 15 120.317 0.050 . 1 . . . . . . . . 5014 1 1073 . 1 1 113 113 VAL H H 1 8.742 0.005 . 1 . . . . . . . . 5014 1 1074 . 1 1 113 113 VAL CA C 13 58.257 0.050 . 1 . . . . . . . . 5014 1 1075 . 1 1 113 113 VAL HA H 1 5.163 0.005 . 1 . . . . . . . . 5014 1 1076 . 1 1 113 113 VAL C C 13 174.705 0.050 . 1 . . . . . . . . 5014 1 1077 . 1 1 113 113 VAL CB C 13 34.511 0.050 . 1 . . . . . . . . 5014 1 1078 . 1 1 113 113 VAL HB H 1 1.551 0.005 . 1 . . . . . . . . 5014 1 1079 . 1 1 113 113 VAL CG1 C 13 23.093 0.050 . 1 . . . . . . . . 5014 1 1080 . 1 1 113 113 VAL HG11 H 1 0.575 0.005 . 1 . . . . . . . . 5014 1 1081 . 1 1 113 113 VAL HG12 H 1 0.575 0.005 . 1 . . . . . . . . 5014 1 1082 . 1 1 113 113 VAL HG13 H 1 0.575 0.005 . 1 . . . . . . . . 5014 1 1083 . 1 1 114 114 LYS N N 15 121.791 0.050 . 1 . . . . . . . . 5014 1 1084 . 1 1 114 114 LYS H H 1 8.463 0.005 . 1 . . . . . . . . 5014 1 1085 . 1 1 114 114 LYS CA C 13 55.434 0.050 . 1 . . . . . . . . 5014 1 1086 . 1 1 114 114 LYS HA H 1 5.017 0.005 . 1 . . . . . . . . 5014 1 1087 . 1 1 114 114 LYS C C 13 175.368 0.050 . 1 . . . . . . . . 5014 1 1088 . 1 1 114 114 LYS CB C 13 33.178 0.050 . 1 . . . . . . . . 5014 1 1089 . 1 1 114 114 LYS HB2 H 1 1.596 0.005 . 2 . . . . . . . . 5014 1 1090 . 1 1 114 114 LYS HB3 H 1 1.492 0.005 . 2 . . . . . . . . 5014 1 1091 . 1 1 114 114 LYS CG C 13 26.402 0.050 . 1 . . . . . . . . 5014 1 1092 . 1 1 114 114 LYS HG2 H 1 1.418 0.005 . 1 . . . . . . . . 5014 1 1093 . 1 1 115 115 ASN N N 15 125.539 0.050 . 1 . . . . . . . . 5014 1 1094 . 1 1 115 115 ASN H H 1 8.890 0.005 . 1 . . . . . . . . 5014 1 1095 . 1 1 115 115 ASN CA C 13 51.755 0.050 . 1 . . . . . . . . 5014 1 1096 . 1 1 115 115 ASN HA H 1 4.783 0.005 . 1 . . . . . . . . 5014 1 1097 . 1 1 115 115 ASN CB C 13 40.138 0.050 . 1 . . . . . . . . 5014 1 1098 . 1 1 115 115 ASN HB2 H 1 2.626 0.005 . 2 . . . . . . . . 5014 1 1099 . 1 1 115 115 ASN HB3 H 1 2.568 0.005 . 2 . . . . . . . . 5014 1 1100 . 1 1 115 115 ASN ND2 N 15 112.957 0.050 . 1 . . . . . . . . 5014 1 1101 . 1 1 115 115 ASN HD21 H 1 7.405 0.005 . 1 . . . . . . . . 5014 1 1102 . 1 1 115 115 ASN HD22 H 1 6.742 0.005 . 1 . . . . . . . . 5014 1 1103 . 1 1 116 116 PRO CA C 13 65.796 0.050 . 1 . . . . . . . . 5014 1 1104 . 1 1 116 116 PRO HA H 1 4.178 0.005 . 1 . . . . . . . . 5014 1 1105 . 1 1 116 116 PRO C C 13 177.060 0.050 . 1 . . . . . . . . 5014 1 1106 . 1 1 116 116 PRO CB C 13 29.557 0.050 . 1 . . . . . . . . 5014 1 1107 . 1 1 116 116 PRO CD C 13 49.758 0.050 . 1 . . . . . . . . 5014 1 1108 . 1 1 116 116 PRO HB2 H 1 1.914 0.005 . 1 . . . . . . . . 5014 1 1109 . 1 1 116 116 PRO HD2 H 1 3.578 0.005 . 1 . . . . . . . . 5014 1 1110 . 1 1 117 117 VAL N N 15 109.097 0.050 . 1 . . . . . . . . 5014 1 1111 . 1 1 117 117 VAL H H 1 7.592 0.005 . 1 . . . . . . . . 5014 1 1112 . 1 1 117 117 VAL CA C 13 60.747 0.050 . 1 . . . . . . . . 5014 1 1113 . 1 1 117 117 VAL HA H 1 4.210 0.005 . 1 . . . . . . . . 5014 1 1114 . 1 1 117 117 VAL C C 13 176.273 0.050 . 1 . . . . . . . . 5014 1 1115 . 1 1 117 117 VAL CB C 13 32.687 0.050 . 1 . . . . . . . . 5014 1 1116 . 1 1 117 117 VAL HB H 1 2.153 0.005 . 1 . . . . . . . . 5014 1 1117 . 1 1 117 117 VAL CG1 C 13 22.506 0.050 . 2 . . . . . . . . 5014 1 1118 . 1 1 117 117 VAL HG11 H 1 0.659 0.005 . 2 . . . . . . . . 5014 1 1119 . 1 1 117 117 VAL HG12 H 1 0.659 0.005 . 2 . . . . . . . . 5014 1 1120 . 1 1 117 117 VAL HG13 H 1 0.659 0.005 . 2 . . . . . . . . 5014 1 1121 . 1 1 117 117 VAL CG2 C 13 20.611 0.050 . 2 . . . . . . . . 5014 1 1122 . 1 1 117 117 VAL HG21 H 1 0.470 0.005 . 2 . . . . . . . . 5014 1 1123 . 1 1 117 117 VAL HG22 H 1 0.470 0.005 . 2 . . . . . . . . 5014 1 1124 . 1 1 117 117 VAL HG23 H 1 0.470 0.005 . 2 . . . . . . . . 5014 1 1125 . 1 1 118 118 GLY N N 15 107.524 0.050 . 1 . . . . . . . . 5014 1 1126 . 1 1 118 118 GLY H H 1 7.466 0.005 . 1 . . . . . . . . 5014 1 1127 . 1 1 118 118 GLY CA C 13 46.514 0.050 . 1 . . . . . . . . 5014 1 1128 . 1 1 118 118 GLY HA2 H 1 3.895 0.005 . 1 . . . . . . . . 5014 1 1129 . 1 1 118 118 GLY HA3 H 1 4.080 0.005 . 1 . . . . . . . . 5014 1 1130 . 1 1 118 118 GLY C C 13 170.049 0.050 . 1 . . . . . . . . 5014 1 1131 . 1 1 119 119 GLU N N 15 116.622 0.050 . 1 . . . . . . . . 5014 1 1132 . 1 1 119 119 GLU H H 1 8.172 0.005 . 1 . . . . . . . . 5014 1 1133 . 1 1 119 119 GLU CA C 13 54.673 0.050 . 1 . . . . . . . . 5014 1 1134 . 1 1 119 119 GLU HA H 1 5.284 0.005 . 1 . . . . . . . . 5014 1 1135 . 1 1 119 119 GLU C C 13 174.519 0.050 . 1 . . . . . . . . 5014 1 1136 . 1 1 119 119 GLU CB C 13 34.517 0.050 . 1 . . . . . . . . 5014 1 1137 . 1 1 119 119 GLU CG C 13 36.190 0.050 . 1 . . . . . . . . 5014 1 1138 . 1 1 119 119 GLU HB2 H 1 1.786 0.005 . 1 . . . . . . . . 5014 1 1139 . 1 1 119 119 GLU HG2 H 1 1.921 0.005 . 1 . . . . . . . . 5014 1 1140 . 1 1 120 120 ASP N N 15 121.069 0.050 . 1 . . . . . . . . 5014 1 1141 . 1 1 120 120 ASP H H 1 8.670 0.005 . 1 . . . . . . . . 5014 1 1142 . 1 1 120 120 ASP CA C 13 53.383 0.050 . 1 . . . . . . . . 5014 1 1143 . 1 1 120 120 ASP HA H 1 4.807 0.005 . 1 . . . . . . . . 5014 1 1144 . 1 1 120 120 ASP C C 13 174.005 0.050 . 1 . . . . . . . . 5014 1 1145 . 1 1 120 120 ASP CB C 13 45.112 0.050 . 1 . . . . . . . . 5014 1 1146 . 1 1 120 120 ASP HB2 H 1 2.579 0.005 . 1 . . . . . . . . 5014 1 1147 . 1 1 121 121 GLN N N 15 120.180 0.050 . 1 . . . . . . . . 5014 1 1148 . 1 1 121 121 GLN H H 1 7.995 0.005 . 1 . . . . . . . . 5014 1 1149 . 1 1 121 121 GLN CA C 13 54.843 0.050 . 1 . . . . . . . . 5014 1 1150 . 1 1 121 121 GLN HA H 1 5.398 0.005 . 1 . . . . . . . . 5014 1 1151 . 1 1 121 121 GLN CB C 13 30.535 0.050 . 1 . . . . . . . . 5014 1 1152 . 1 1 121 121 GLN CG C 13 34.224 0.050 . 1 . . . . . . . . 5014 1 1153 . 1 1 121 121 GLN NE2 N 15 113.109 0.050 . 1 . . . . . . . . 5014 1 1154 . 1 1 121 121 GLN HE21 H 1 7.465 0.005 . 1 . . . . . . . . 5014 1 1155 . 1 1 121 121 GLN HE22 H 1 6.538 0.005 . 1 . . . . . . . . 5014 1 1156 . 1 1 121 121 GLN HB2 H 1 1.794 0.005 . 1 . . . . . . . . 5014 1 1157 . 1 1 121 121 GLN HG2 H 1 1.970 0.005 . 1 . . . . . . . . 5014 1 1158 . 1 1 122 122 VAL N N 15 119.544 0.050 . 1 . . . . . . . . 5014 1 1159 . 1 1 122 122 VAL H H 1 8.208 0.005 . 1 . . . . . . . . 5014 1 1160 . 1 1 122 122 VAL CA C 13 60.423 0.050 . 1 . . . . . . . . 5014 1 1161 . 1 1 122 122 VAL HA H 1 4.309 0.005 . 1 . . . . . . . . 5014 1 1162 . 1 1 122 122 VAL CB C 13 36.276 0.050 . 1 . . . . . . . . 5014 1 1163 . 1 1 122 122 VAL HB H 1 1.774 0.005 . 1 . . . . . . . . 5014 1 1164 . 1 1 122 122 VAL CG1 C 13 21.005 0.050 . 2 . . . . . . . . 5014 1 1165 . 1 1 122 122 VAL HG11 H 1 0.612 0.005 . 2 . . . . . . . . 5014 1 1166 . 1 1 122 122 VAL HG12 H 1 0.612 0.005 . 2 . . . . . . . . 5014 1 1167 . 1 1 122 122 VAL HG13 H 1 0.612 0.005 . 2 . . . . . . . . 5014 1 1168 . 1 1 122 122 VAL CG2 C 13 21.343 0.050 . 2 . . . . . . . . 5014 1 1169 . 1 1 122 122 VAL HG21 H 1 0.733 0.005 . 2 . . . . . . . . 5014 1 1170 . 1 1 122 122 VAL HG22 H 1 0.733 0.005 . 2 . . . . . . . . 5014 1 1171 . 1 1 122 122 VAL HG23 H 1 0.733 0.005 . 2 . . . . . . . . 5014 1 1172 . 1 1 123 123 ASN N N 15 121.089 0.050 . 1 . . . . . . . . 5014 1 1173 . 1 1 123 123 ASN H H 1 7.943 0.005 . 1 . . . . . . . . 5014 1 1174 . 1 1 123 123 ASN CA C 13 51.548 0.050 . 1 . . . . . . . . 5014 1 1175 . 1 1 123 123 ASN HA H 1 5.576 0.005 . 1 . . . . . . . . 5014 1 1176 . 1 1 123 123 ASN C C 13 174.689 0.050 . 1 . . . . . . . . 5014 1 1177 . 1 1 123 123 ASN CB C 13 40.868 0.050 . 1 . . . . . . . . 5014 1 1178 . 1 1 123 123 ASN HB2 H 1 2.477 0.005 . 2 . . . . . . . . 5014 1 1179 . 1 1 123 123 ASN HB3 H 1 2.162 0.005 . 2 . . . . . . . . 5014 1 1180 . 1 1 123 123 ASN ND2 N 15 114.140 0.050 . 1 . . . . . . . . 5014 1 1181 . 1 1 123 123 ASN HD21 H 1 7.286 0.005 . 1 . . . . . . . . 5014 1 1182 . 1 1 123 123 ASN HD22 H 1 6.685 0.005 . 1 . . . . . . . . 5014 1 1183 . 1 1 124 124 LEU N N 15 124.291 0.050 . 1 . . . . . . . . 5014 1 1184 . 1 1 124 124 LEU H H 1 9.454 0.005 . 1 . . . . . . . . 5014 1 1185 . 1 1 124 124 LEU CA C 13 53.744 0.050 . 1 . . . . . . . . 5014 1 1186 . 1 1 124 124 LEU HA H 1 4.689 0.005 . 1 . . . . . . . . 5014 1 1187 . 1 1 124 124 LEU C C 13 175.724 0.050 . 1 . . . . . . . . 5014 1 1188 . 1 1 124 124 LEU CB C 13 41.115 0.050 . 1 . . . . . . . . 5014 1 1189 . 1 1 124 124 LEU HB2 H 1 1.233 0.005 . 2 . . . . . . . . 5014 1 1190 . 1 1 124 124 LEU HB3 H 1 1.361 0.005 . 2 . . . . . . . . 5014 1 1191 . 1 1 124 124 LEU HG H 1 1.568 0.005 . 1 . . . . . . . . 5014 1 1192 . 1 1 124 124 LEU CD1 C 13 24.569 0.050 . 2 . . . . . . . . 5014 1 1193 . 1 1 124 124 LEU HD11 H 1 0.721 0.005 . 2 . . . . . . . . 5014 1 1194 . 1 1 124 124 LEU HD12 H 1 0.721 0.005 . 2 . . . . . . . . 5014 1 1195 . 1 1 124 124 LEU HD13 H 1 0.721 0.005 . 2 . . . . . . . . 5014 1 1196 . 1 1 124 124 LEU CD2 C 13 26.101 0.050 . 2 . . . . . . . . 5014 1 1197 . 1 1 124 124 LEU HD21 H 1 0.773 0.005 . 2 . . . . . . . . 5014 1 1198 . 1 1 124 124 LEU HD22 H 1 0.773 0.005 . 2 . . . . . . . . 5014 1 1199 . 1 1 124 124 LEU HD23 H 1 0.773 0.005 . 2 . . . . . . . . 5014 1 1200 . 1 1 125 125 THR N N 15 120.431 0.050 . 1 . . . . . . . . 5014 1 1201 . 1 1 125 125 THR H H 1 9.065 0.005 . 1 . . . . . . . . 5014 1 1202 . 1 1 125 125 THR CA C 13 62.879 0.050 . 1 . . . . . . . . 5014 1 1203 . 1 1 125 125 THR HA H 1 4.760 0.005 . 1 . . . . . . . . 5014 1 1204 . 1 1 125 125 THR C C 13 173.350 0.050 . 1 . . . . . . . . 5014 1 1205 . 1 1 125 125 THR CB C 13 70.979 0.050 . 1 . . . . . . . . 5014 1 1206 . 1 1 125 125 THR HB H 1 3.957 0.005 . 1 . . . . . . . . 5014 1 1207 . 1 1 125 125 THR CG2 C 13 22.033 0.050 . 1 . . . . . . . . 5014 1 1208 . 1 1 125 125 THR HG21 H 1 0.985 0.005 . 1 . . . . . . . . 5014 1 1209 . 1 1 125 125 THR HG22 H 1 0.985 0.005 . 1 . . . . . . . . 5014 1 1210 . 1 1 125 125 THR HG23 H 1 0.985 0.005 . 1 . . . . . . . . 5014 1 1211 . 1 1 126 126 VAL N N 15 127.106 0.050 . 1 . . . . . . . . 5014 1 1212 . 1 1 126 126 VAL H H 1 8.987 0.005 . 1 . . . . . . . . 5014 1 1213 . 1 1 126 126 VAL CA C 13 60.689 0.050 . 1 . . . . . . . . 5014 1 1214 . 1 1 126 126 VAL HA H 1 4.972 0.005 . 1 . . . . . . . . 5014 1 1215 . 1 1 126 126 VAL C C 13 175.938 0.050 . 1 . . . . . . . . 5014 1 1216 . 1 1 126 126 VAL CB C 13 35.428 0.050 . 1 . . . . . . . . 5014 1 1217 . 1 1 126 126 VAL HB H 1 2.118 0.005 . 1 . . . . . . . . 5014 1 1218 . 1 1 126 126 VAL CG1 C 13 23.381 0.050 . 2 . . . . . . . . 5014 1 1219 . 1 1 126 126 VAL HG11 H 1 0.733 0.005 . 2 . . . . . . . . 5014 1 1220 . 1 1 126 126 VAL HG12 H 1 0.733 0.005 . 2 . . . . . . . . 5014 1 1221 . 1 1 126 126 VAL HG13 H 1 0.733 0.005 . 2 . . . . . . . . 5014 1 1222 . 1 1 126 126 VAL CG2 C 13 21.995 0.050 . 2 . . . . . . . . 5014 1 1223 . 1 1 126 126 VAL HG21 H 1 0.641 0.005 . 2 . . . . . . . . 5014 1 1224 . 1 1 126 126 VAL HG22 H 1 0.641 0.005 . 2 . . . . . . . . 5014 1 1225 . 1 1 126 126 VAL HG23 H 1 0.641 0.005 . 2 . . . . . . . . 5014 1 1226 . 1 1 127 127 LYS N N 15 130.777 0.050 . 1 . . . . . . . . 5014 1 1227 . 1 1 127 127 LYS H H 1 9.194 0.005 . 1 . . . . . . . . 5014 1 1228 . 1 1 127 127 LYS CA C 13 54.587 0.050 . 1 . . . . . . . . 5014 1 1229 . 1 1 127 127 LYS HA H 1 4.549 0.005 . 1 . . . . . . . . 5014 1 1230 . 1 1 127 127 LYS C C 13 174.195 0.050 . 1 . . . . . . . . 5014 1 1231 . 1 1 127 127 LYS CB C 13 35.992 0.050 . 1 . . . . . . . . 5014 1 1232 . 1 1 127 127 LYS HB2 H 1 1.548 0.005 . 2 . . . . . . . . 5014 1 1233 . 1 1 127 127 LYS HB3 H 1 1.408 0.005 . 2 . . . . . . . . 5014 1 1234 . 1 1 128 128 VAL N N 15 125.406 0.050 . 1 . . . . . . . . 5014 1 1235 . 1 1 128 128 VAL H H 1 8.891 0.005 . 1 . . . . . . . . 5014 1 1236 . 1 1 128 128 VAL CA C 13 60.368 0.050 . 1 . . . . . . . . 5014 1 1237 . 1 1 128 128 VAL HA H 1 5.020 0.005 . 1 . . . . . . . . 5014 1 1238 . 1 1 128 128 VAL C C 13 176.246 0.050 . 1 . . . . . . . . 5014 1 1239 . 1 1 128 128 VAL HB H 1 1.657 0.005 . 1 . . . . . . . . 5014 1 1240 . 1 1 128 128 VAL CG1 C 13 20.308 0.050 . 2 . . . . . . . . 5014 1 1241 . 1 1 128 128 VAL HG11 H 1 0.414 0.005 . 2 . . . . . . . . 5014 1 1242 . 1 1 128 128 VAL HG12 H 1 0.414 0.005 . 2 . . . . . . . . 5014 1 1243 . 1 1 128 128 VAL HG13 H 1 0.414 0.005 . 2 . . . . . . . . 5014 1 1244 . 1 1 128 128 VAL CG2 C 13 20.122 0.050 . 2 . . . . . . . . 5014 1 1245 . 1 1 128 128 VAL HG21 H 1 0.576 0.005 . 2 . . . . . . . . 5014 1 1246 . 1 1 128 128 VAL HG22 H 1 0.576 0.005 . 2 . . . . . . . . 5014 1 1247 . 1 1 128 128 VAL HG23 H 1 0.576 0.005 . 2 . . . . . . . . 5014 1 1248 . 1 1 129 129 ILE N N 15 124.073 0.050 . 1 . . . . . . . . 5014 1 1249 . 1 1 129 129 ILE H H 1 8.527 0.005 . 1 . . . . . . . . 5014 1 1250 . 1 1 129 129 ILE CA C 13 59.561 0.050 . 1 . . . . . . . . 5014 1 1251 . 1 1 129 129 ILE HA H 1 4.411 0.005 . 1 . . . . . . . . 5014 1 1252 . 1 1 129 129 ILE C C 13 174.385 0.050 . 1 . . . . . . . . 5014 1 1253 . 1 1 129 129 ILE CB C 13 39.141 0.050 . 1 . . . . . . . . 5014 1 1254 . 1 1 129 129 ILE HB H 1 1.656 0.005 . 1 . . . . . . . . 5014 1 1255 . 1 1 129 129 ILE CG2 C 13 17.826 0.050 . 1 . . . . . . . . 5014 1 1256 . 1 1 129 129 ILE HG21 H 1 0.713 0.005 . 1 . . . . . . . . 5014 1 1257 . 1 1 129 129 ILE HG22 H 1 0.713 0.005 . 1 . . . . . . . . 5014 1 1258 . 1 1 129 129 ILE HG23 H 1 0.713 0.005 . 1 . . . . . . . . 5014 1 1259 . 1 1 129 129 ILE CD1 C 13 13.206 0.050 . 1 . . . . . . . . 5014 1 1260 . 1 1 129 129 ILE HD11 H 1 0.581 0.005 . 1 . . . . . . . . 5014 1 1261 . 1 1 129 129 ILE HD12 H 1 0.581 0.005 . 1 . . . . . . . . 5014 1 1262 . 1 1 129 129 ILE HD13 H 1 0.581 0.005 . 1 . . . . . . . . 5014 1 1263 . 1 1 130 130 ASP N N 15 127.038 0.050 . 1 . . . . . . . . 5014 1 1264 . 1 1 130 130 ASP H H 1 7.742 0.005 . 1 . . . . . . . . 5014 1 1265 . 1 1 130 130 ASP CA C 13 55.833 0.050 . 1 . . . . . . . . 5014 1 1266 . 1 1 130 130 ASP HA H 1 4.266 0.005 . 1 . . . . . . . . 5014 1 1267 . 1 1 130 130 ASP C C 13 181.062 0.050 . 1 . . . . . . . . 5014 1 1268 . 1 1 130 130 ASP CB C 13 42.535 0.050 . 1 . . . . . . . . 5014 1 1269 . 1 1 130 130 ASP HB2 H 1 2.373 0.005 . 1 . . . . . . . . 5014 1 stop_ save_ save_assign_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assign_set_2 _Assigned_chem_shift_list.Entry_ID 5014 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $standard_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Chemical shifts of conformers.' _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 . 5014 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 59 59 PRO CA C 13 63.206 0.050 . 1 . . . . . . . . 5014 2 2 . 1 1 59 59 PRO CB C 13 32.194 0.050 . 1 . . . . . . . . 5014 2 3 . 1 1 60 60 ASP N N 15 119.510 0.050 . 1 . . . . . . . . 5014 2 4 . 1 1 60 60 ASP H H 1 8.177 0.005 . 1 . . . . . . . . 5014 2 5 . 1 1 60 60 ASP CA C 13 54.077 0.050 . 1 . . . . . . . . 5014 2 6 . 1 1 60 60 ASP HA H 1 4.248 0.005 . 1 . . . . . . . . 5014 2 7 . 1 1 60 60 ASP CB C 13 41.036 0.050 . 1 . . . . . . . . 5014 2 8 . 1 1 60 60 ASP HB2 H 1 2.719 0.005 . 1 . . . . . . . . 5014 2 9 . 1 1 61 61 ALA N N 15 124.659 0.050 . 1 . . . . . . . . 5014 2 10 . 1 1 61 61 ALA CA C 13 50.370 0.050 . 1 . . . . . . . . 5014 2 11 . 1 1 61 61 ALA HA H 1 4.419 0.005 . 1 . . . . . . . . 5014 2 12 . 1 1 61 61 ALA CB C 13 18.855 0.050 . 1 . . . . . . . . 5014 2 13 . 1 1 61 61 ALA HB1 H 1 1.164 0.005 . 1 . . . . . . . . 5014 2 14 . 1 1 61 61 ALA HB2 H 1 1.164 0.005 . 1 . . . . . . . . 5014 2 15 . 1 1 61 61 ALA HB3 H 1 1.164 0.005 . 1 . . . . . . . . 5014 2 16 . 1 1 62 62 PRO CA C 13 63.260 0.050 . 1 . . . . . . . . 5014 2 17 . 1 1 62 62 PRO CB C 13 32.405 0.050 . 1 . . . . . . . . 5014 2 18 . 1 1 63 63 GLU N N 15 120.893 0.050 . 1 . . . . . . . . 5014 2 19 . 1 1 63 63 GLU H H 1 8.182 0.005 . 1 . . . . . . . . 5014 2 20 . 1 1 63 63 GLU CA C 13 56.658 0.050 . 1 . . . . . . . . 5014 2 21 . 1 1 63 63 GLU HA H 1 4.394 0.005 . 1 . . . . . . . . 5014 2 22 . 1 1 63 63 GLU CB C 13 30.615 0.050 . 1 . . . . . . . . 5014 2 23 . 1 1 63 63 GLU HB2 H 1 1.733 0.005 . 1 . . . . . . . . 5014 2 24 . 1 1 64 64 ASP N N 15 120.927 0.050 . 1 . . . . . . . . 5014 2 25 . 1 1 64 64 ASP H H 1 8.308 0.005 . 1 . . . . . . . . 5014 2 26 . 1 1 64 64 ASP CA C 13 54.537 0.050 . 1 . . . . . . . . 5014 2 27 . 1 1 64 64 ASP HA H 1 4.385 0.005 . 1 . . . . . . . . 5014 2 28 . 1 1 64 64 ASP CB C 13 41.093 0.050 . 1 . . . . . . . . 5014 2 29 . 1 1 64 64 ASP HB2 H 1 2.464 0.005 . 1 . . . . . . . . 5014 2 30 . 1 1 100 100 GLY N N 15 110.904 0.050 . 1 . . . . . . . . 5014 2 31 . 1 1 100 100 GLY H H 1 8.475 0.005 . 1 . . . . . . . . 5014 2 32 . 1 1 100 100 GLY CA C 13 45.364 0.050 . 1 . . . . . . . . 5014 2 33 . 1 1 100 100 GLY HA2 H 1 3.761 0.005 . 1 . . . . . . . . 5014 2 34 . 1 1 101 101 ALA N N 15 123.757 0.050 . 1 . . . . . . . . 5014 2 35 . 1 1 101 101 ALA H H 1 7.920 0.005 . 1 . . . . . . . . 5014 2 36 . 1 1 101 101 ALA CA C 13 52.418 0.050 . 1 . . . . . . . . 5014 2 37 . 1 1 101 101 ALA HA H 1 4.147 0.005 . 1 . . . . . . . . 5014 2 38 . 1 1 101 101 ALA CB C 13 19.730 0.050 . 1 . . . . . . . . 5014 2 39 . 1 1 101 101 ALA HB1 H 1 1.183 0.005 . 1 . . . . . . . . 5014 2 40 . 1 1 101 101 ALA HB2 H 1 1.183 0.005 . 1 . . . . . . . . 5014 2 41 . 1 1 101 101 ALA HB3 H 1 1.183 0.005 . 1 . . . . . . . . 5014 2 42 . 1 1 102 102 GLU N N 15 120.381 0.050 . 1 . . . . . . . . 5014 2 43 . 1 1 102 102 GLU H H 1 8.388 0.005 . 1 . . . . . . . . 5014 2 44 . 1 1 102 102 GLU CA C 13 56.710 0.050 . 1 . . . . . . . . 5014 2 45 . 1 1 102 102 GLU HA H 1 4.067 0.005 . 1 . . . . . . . . 5014 2 46 . 1 1 102 102 GLU CB C 13 30.255 0.050 . 1 . . . . . . . . 5014 2 47 . 1 1 102 102 GLU HB2 H 1 1.746 0.005 . 1 . . . . . . . . 5014 2 48 . 1 1 102 102 GLU HG2 H 1 2.080 0.005 . 1 . . . . . . . . 5014 2 49 . 1 1 103 103 LYS N N 15 122.528 0.050 . 1 . . . . . . . . 5014 2 50 . 1 1 103 103 LYS H H 1 8.159 0.005 . 1 . . . . . . . . 5014 2 51 . 1 1 103 103 LYS CA C 13 56.078 0.050 . 1 . . . . . . . . 5014 2 52 . 1 1 103 103 LYS HA H 1 4.120 0.005 . 1 . . . . . . . . 5014 2 53 . 1 1 103 103 LYS CB C 13 33.397 0.050 . 1 . . . . . . . . 5014 2 54 . 1 1 103 103 LYS HB2 H 1 1.597 0.005 . 1 . . . . . . . . 5014 2 55 . 1 1 104 104 GLU N N 15 118.412 0.050 . 1 . . . . . . . . 5014 2 56 . 1 1 104 104 GLU H H 1 8.301 0.005 . 1 . . . . . . . . 5014 2 57 . 1 1 104 104 GLU CA C 13 56.942 0.050 . 1 . . . . . . . . 5014 2 58 . 1 1 104 104 GLU HA H 1 4.086 0.005 . 1 . . . . . . . . 5014 2 59 . 1 1 104 104 GLU CB C 13 30.450 0.050 . 1 . . . . . . . . 5014 2 60 . 1 1 104 104 GLU HB2 H 1 1.597 0.005 . 1 . . . . . . . . 5014 2 61 . 1 1 105 105 ASP N N 15 122.073 0.050 . 1 . . . . . . . . 5014 2 62 . 1 1 105 105 ASP H H 1 8.204 0.005 . 1 . . . . . . . . 5014 2 63 . 1 1 105 105 ASP CA C 13 54.164 0.050 . 1 . . . . . . . . 5014 2 64 . 1 1 105 105 ASP HA H 1 4.555 0.005 . 1 . . . . . . . . 5014 2 65 . 1 1 105 105 ASP CB C 13 41.464 0.050 . 1 . . . . . . . . 5014 2 66 . 1 1 105 105 ASP HB2 H 1 2.515 0.005 . 1 . . . . . . . . 5014 2 67 . 1 1 106 106 GLU N N 15 120.466 0.050 . 1 . . . . . . . . 5014 2 68 . 1 1 106 106 GLU H H 1 8.035 0.005 . 1 . . . . . . . . 5014 2 69 . 1 1 106 106 GLU CA C 13 56.940 0.050 . 1 . . . . . . . . 5014 2 70 . 1 1 106 106 GLU HA H 1 4.000 0.005 . 1 . . . . . . . . 5014 2 71 . 1 1 106 106 GLU C C 13 177.420 0.050 . 1 . . . . . . . . 5014 2 72 . 1 1 106 106 GLU CB C 13 30.378 0.050 . 1 . . . . . . . . 5014 2 73 . 1 1 106 106 GLU HB2 H 1 1.652 0.005 . 1 . . . . . . . . 5014 2 74 . 1 1 106 106 GLU HG2 H 1 1.922 0.005 . 1 . . . . . . . . 5014 2 75 . 1 1 107 107 GLY N N 15 109.797 0.050 . 1 . . . . . . . . 5014 2 76 . 1 1 107 107 GLY H H 1 8.333 0.005 . 1 . . . . . . . . 5014 2 77 . 1 1 107 107 GLY CA C 13 45.497 0.050 . 1 . . . . . . . . 5014 2 78 . 1 1 107 107 GLY C C 13 174.288 0.050 . 1 . . . . . . . . 5014 2 79 . 1 1 107 107 GLY HA2 H 1 3.722 0.005 . 1 . . . . . . . . 5014 2 80 . 1 1 108 108 VAL N N 15 119.304 0.050 . 1 . . . . . . . . 5014 2 81 . 1 1 108 108 VAL CA C 13 62.373 0.050 . 1 . . . . . . . . 5014 2 82 . 1 1 108 108 VAL HA H 1 3.844 0.005 . 1 . . . . . . . . 5014 2 83 . 1 1 108 108 VAL CB C 13 32.854 0.050 . 1 . . . . . . . . 5014 2 84 . 1 1 108 108 VAL HB H 1 1.786 0.005 . 1 . . . . . . . . 5014 2 85 . 1 1 108 108 VAL HG11 H 1 1.109 0.005 . 2 . . . . . . . . 5014 2 86 . 1 1 108 108 VAL HG12 H 1 1.109 0.005 . 2 . . . . . . . . 5014 2 87 . 1 1 108 108 VAL HG13 H 1 1.109 0.005 . 2 . . . . . . . . 5014 2 88 . 1 1 108 108 VAL HG21 H 1 0.615 0.005 . 2 . . . . . . . . 5014 2 89 . 1 1 108 108 VAL HG22 H 1 0.615 0.005 . 2 . . . . . . . . 5014 2 90 . 1 1 108 108 VAL HG23 H 1 0.615 0.005 . 2 . . . . . . . . 5014 2 91 . 1 1 109 109 TYR N N 15 123.021 0.050 . 1 . . . . . . . . 5014 2 92 . 1 1 109 109 TYR H H 1 7.826 0.005 . 1 . . . . . . . . 5014 2 93 . 1 1 109 109 TYR CA C 13 57.911 0.050 . 1 . . . . . . . . 5014 2 94 . 1 1 109 109 TYR HA H 1 4.243 0.005 . 1 . . . . . . . . 5014 2 95 . 1 1 109 109 TYR CB C 13 39.671 0.050 . 1 . . . . . . . . 5014 2 96 . 1 1 109 109 TYR HB2 H 1 2.807 0.005 . 1 . . . . . . . . 5014 2 stop_ save_