data_18993 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18993 _Entry.Title ; Backbone resonance assignment of Alt a 1, the major allergen of Alternaria alternata ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-01-31 _Entry.Accession_date 2013-01-31 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Gabriel Wagner . E. . 18993 2 Klaus Zangger . . . 18993 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18993 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 379 18993 '15N chemical shifts' 126 18993 '1H chemical shifts' 126 18993 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-02-17 2013-01-31 update BMRB 'update entry citation' 18993 1 . . 2013-02-21 2013-01-31 original author 'original release' 18993 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 3V0R . 18993 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18993 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23715812 _Citation.Full_citation . _Citation.Title 'Backbone resonance assignment of Alt a 1, a unique -barrel protein and the major allergen of Alternaria alternata.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2013 _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 Gabriel Wagner . E. . 18993 1 2 Sandra Gutfreund . . . 18993 1 3 Kerstin Fauland . . . 18993 1 4 Walter Keller . . . 18993 1 5 Rudolf Valenta . . . 18993 1 6 Klaus Zangger . . . 18993 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18993 _Assembly.ID 1 _Assembly.Name Alt_a_1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 29184 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 Alt_a_1 1 $Alt_a_1 A . yes native no no . . . 18993 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 Alt_a_1 1 CYS 6 6 SG . 1 Alt_a_1 1 CYS 6 6 SG . Alt_a_1 30 CYS SG . Alt_a_1 30 CYS SG 18993 1 2 disulfide single . 1 Alt_a_1 1 CYS 50 50 SG . 1 Alt_a_1 1 CYS 65 65 SG . Alt_a_1 74 CYS SG . Alt_a_1 89 CYS SG 18993 1 3 disulfide single . 1 Alt_a_1 1 CYS 104 104 SG . 1 Alt_a_1 1 CYS 116 116 SG . Alt_a_1 128 CYS SG . Alt_a_1 140 CYS SG 18993 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Alt_a_1 _Entity.Sf_category entity _Entity.Sf_framecode Alt_a_1 _Entity.Entry_ID 18993 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Alt_a_1 _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 ; MDTASCPVTTEGDYVWKISE FYGRKPEGTYYNSLGFNIKA TNGGTLDFTCSAQADKLEDH KWYSCGENSFMDFSFDSDRS GLLLKQKVSDDITYVATATL PNYCRAGGNGPKDFVCQGVA DAYITLVTLPKSS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 133 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 yes BMRB 3V0R . "Alt a 1" . . . . . . . . . . . . . . 18993 1 2 yes UNP P79085 . "Alt a 1" . . . . . . . . . . . . . . 18993 1 3 no PDB 3V0R . "Crystal Structure Of Alternaria Alternata Allergen Alt A 1" . . . . . 100.00 133 100.00 100.00 7.71e-93 . . . . 18993 1 4 no PDB 4AUD . "Crystal Structure Of Alternaria Alternata Major Allergen Alt A 1" . . . . . 96.99 130 96.90 97.67 4.63e-86 . . . . 18993 1 5 no EMBL CBK55527 . "major allergen alt a1 [Alternaria alternata]" . . . . . 71.43 95 100.00 100.00 3.75e-63 . . . . 18993 1 6 no EMBL CBK55528 . "major allergen alt a1, partial [Alternaria alternata]" . . . . . 71.43 95 100.00 100.00 3.75e-63 . . . . 18993 1 7 no EMBL CBK55529 . "major allergen alt a1 [Alternaria arborescens]" . . . . . 71.43 95 100.00 100.00 3.75e-63 . . . . 18993 1 8 no EMBL CBK55535 . "major allergen alt a1 [Alternaria porri]" . . . . . 71.43 95 97.89 97.89 1.70e-61 . . . . 18993 1 9 no EMBL CBK55538 . "major allergen alt a1 [Alternaria tenuissima]" . . . . . 71.43 95 100.00 100.00 3.75e-63 . . . . 18993 1 10 no GB AAB40400 . "allergen Alt a I subunit [Alternaria alternata]" . . . . . 100.00 157 99.25 99.25 1.36e-92 . . . . 18993 1 11 no GB AAB47552 . "major allergen Alt a 1 subunit [Alternaria alternata]" . . . . . 100.00 157 99.25 99.25 1.36e-92 . . . . 18993 1 12 no GB AAM90320 . "Alt a 1 [Alternaria alternata]" . . . . . 100.00 157 99.25 99.25 1.36e-92 . . . . 18993 1 13 no GB AAS75297 . "major allergen Alt a 1 subunit [Alternaria alternata]" . . . . . 100.00 157 97.74 98.50 5.39e-91 . . . . 18993 1 14 no GB AAT66592 . "major allergen alt a1, partial [Alternaria alternata]" . . . . . 90.23 137 99.17 99.17 1.01e-82 . . . . 18993 1 15 no SP P79085 . "RecName: Full=Major allergen Alt a 1; AltName: Allergen=Alt a 1; Flags: Precursor [Alternaria alternata]" . . . . . 100.00 157 99.25 99.25 1.36e-92 . . . . 18993 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 25 MET . 18993 1 2 26 ASP . 18993 1 3 27 THR . 18993 1 4 28 ALA . 18993 1 5 29 SER . 18993 1 6 30 CYS . 18993 1 7 31 PRO . 18993 1 8 32 VAL . 18993 1 9 33 THR . 18993 1 10 34 THR . 18993 1 11 35 GLU . 18993 1 12 36 GLY . 18993 1 13 37 ASP . 18993 1 14 38 TYR . 18993 1 15 39 VAL . 18993 1 16 40 TRP . 18993 1 17 41 LYS . 18993 1 18 42 ILE . 18993 1 19 43 SER . 18993 1 20 44 GLU . 18993 1 21 45 PHE . 18993 1 22 46 TYR . 18993 1 23 47 GLY . 18993 1 24 48 ARG . 18993 1 25 49 LYS . 18993 1 26 50 PRO . 18993 1 27 51 GLU . 18993 1 28 52 GLY . 18993 1 29 53 THR . 18993 1 30 54 TYR . 18993 1 31 55 TYR . 18993 1 32 56 ASN . 18993 1 33 57 SER . 18993 1 34 58 LEU . 18993 1 35 59 GLY . 18993 1 36 60 PHE . 18993 1 37 61 ASN . 18993 1 38 62 ILE . 18993 1 39 63 LYS . 18993 1 40 64 ALA . 18993 1 41 65 THR . 18993 1 42 66 ASN . 18993 1 43 67 GLY . 18993 1 44 68 GLY . 18993 1 45 69 THR . 18993 1 46 70 LEU . 18993 1 47 71 ASP . 18993 1 48 72 PHE . 18993 1 49 73 THR . 18993 1 50 74 CYS . 18993 1 51 75 SER . 18993 1 52 76 ALA . 18993 1 53 77 GLN . 18993 1 54 78 ALA . 18993 1 55 79 ASP . 18993 1 56 80 LYS . 18993 1 57 81 LEU . 18993 1 58 82 GLU . 18993 1 59 83 ASP . 18993 1 60 84 HIS . 18993 1 61 85 LYS . 18993 1 62 86 TRP . 18993 1 63 87 TYR . 18993 1 64 88 SER . 18993 1 65 89 CYS . 18993 1 66 90 GLY . 18993 1 67 91 GLU . 18993 1 68 92 ASN . 18993 1 69 93 SER . 18993 1 70 94 PHE . 18993 1 71 95 MET . 18993 1 72 96 ASP . 18993 1 73 97 PHE . 18993 1 74 98 SER . 18993 1 75 99 PHE . 18993 1 76 100 ASP . 18993 1 77 101 SER . 18993 1 78 102 ASP . 18993 1 79 103 ARG . 18993 1 80 104 SER . 18993 1 81 105 GLY . 18993 1 82 106 LEU . 18993 1 83 107 LEU . 18993 1 84 108 LEU . 18993 1 85 109 LYS . 18993 1 86 110 GLN . 18993 1 87 111 LYS . 18993 1 88 112 VAL . 18993 1 89 113 SER . 18993 1 90 114 ASP . 18993 1 91 115 ASP . 18993 1 92 116 ILE . 18993 1 93 117 THR . 18993 1 94 118 TYR . 18993 1 95 119 VAL . 18993 1 96 120 ALA . 18993 1 97 121 THR . 18993 1 98 122 ALA . 18993 1 99 123 THR . 18993 1 100 124 LEU . 18993 1 101 125 PRO . 18993 1 102 126 ASN . 18993 1 103 127 TYR . 18993 1 104 128 CYS . 18993 1 105 129 ARG . 18993 1 106 130 ALA . 18993 1 107 131 GLY . 18993 1 108 132 GLY . 18993 1 109 133 ASN . 18993 1 110 134 GLY . 18993 1 111 135 PRO . 18993 1 112 136 LYS . 18993 1 113 137 ASP . 18993 1 114 138 PHE . 18993 1 115 139 VAL . 18993 1 116 140 CYS . 18993 1 117 141 GLN . 18993 1 118 142 GLY . 18993 1 119 143 VAL . 18993 1 120 144 ALA . 18993 1 121 145 ASP . 18993 1 122 146 ALA . 18993 1 123 147 TYR . 18993 1 124 148 ILE . 18993 1 125 149 THR . 18993 1 126 150 LEU . 18993 1 127 151 VAL . 18993 1 128 152 THR . 18993 1 129 153 LEU . 18993 1 130 154 PRO . 18993 1 131 155 LYS . 18993 1 132 156 SER . 18993 1 133 157 SER . 18993 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 18993 1 . ASP 2 2 18993 1 . THR 3 3 18993 1 . ALA 4 4 18993 1 . SER 5 5 18993 1 . CYS 6 6 18993 1 . PRO 7 7 18993 1 . VAL 8 8 18993 1 . THR 9 9 18993 1 . THR 10 10 18993 1 . GLU 11 11 18993 1 . GLY 12 12 18993 1 . ASP 13 13 18993 1 . TYR 14 14 18993 1 . VAL 15 15 18993 1 . TRP 16 16 18993 1 . LYS 17 17 18993 1 . ILE 18 18 18993 1 . SER 19 19 18993 1 . GLU 20 20 18993 1 . PHE 21 21 18993 1 . TYR 22 22 18993 1 . GLY 23 23 18993 1 . ARG 24 24 18993 1 . LYS 25 25 18993 1 . PRO 26 26 18993 1 . GLU 27 27 18993 1 . GLY 28 28 18993 1 . THR 29 29 18993 1 . TYR 30 30 18993 1 . TYR 31 31 18993 1 . ASN 32 32 18993 1 . SER 33 33 18993 1 . LEU 34 34 18993 1 . GLY 35 35 18993 1 . PHE 36 36 18993 1 . ASN 37 37 18993 1 . ILE 38 38 18993 1 . LYS 39 39 18993 1 . ALA 40 40 18993 1 . THR 41 41 18993 1 . ASN 42 42 18993 1 . GLY 43 43 18993 1 . GLY 44 44 18993 1 . THR 45 45 18993 1 . LEU 46 46 18993 1 . ASP 47 47 18993 1 . PHE 48 48 18993 1 . THR 49 49 18993 1 . CYS 50 50 18993 1 . SER 51 51 18993 1 . ALA 52 52 18993 1 . GLN 53 53 18993 1 . ALA 54 54 18993 1 . ASP 55 55 18993 1 . LYS 56 56 18993 1 . LEU 57 57 18993 1 . GLU 58 58 18993 1 . ASP 59 59 18993 1 . HIS 60 60 18993 1 . LYS 61 61 18993 1 . TRP 62 62 18993 1 . TYR 63 63 18993 1 . SER 64 64 18993 1 . CYS 65 65 18993 1 . GLY 66 66 18993 1 . GLU 67 67 18993 1 . ASN 68 68 18993 1 . SER 69 69 18993 1 . PHE 70 70 18993 1 . MET 71 71 18993 1 . ASP 72 72 18993 1 . PHE 73 73 18993 1 . SER 74 74 18993 1 . PHE 75 75 18993 1 . ASP 76 76 18993 1 . SER 77 77 18993 1 . ASP 78 78 18993 1 . ARG 79 79 18993 1 . SER 80 80 18993 1 . GLY 81 81 18993 1 . LEU 82 82 18993 1 . LEU 83 83 18993 1 . LEU 84 84 18993 1 . LYS 85 85 18993 1 . GLN 86 86 18993 1 . LYS 87 87 18993 1 . VAL 88 88 18993 1 . SER 89 89 18993 1 . ASP 90 90 18993 1 . ASP 91 91 18993 1 . ILE 92 92 18993 1 . THR 93 93 18993 1 . TYR 94 94 18993 1 . VAL 95 95 18993 1 . ALA 96 96 18993 1 . THR 97 97 18993 1 . ALA 98 98 18993 1 . THR 99 99 18993 1 . LEU 100 100 18993 1 . PRO 101 101 18993 1 . ASN 102 102 18993 1 . TYR 103 103 18993 1 . CYS 104 104 18993 1 . ARG 105 105 18993 1 . ALA 106 106 18993 1 . GLY 107 107 18993 1 . GLY 108 108 18993 1 . ASN 109 109 18993 1 . GLY 110 110 18993 1 . PRO 111 111 18993 1 . LYS 112 112 18993 1 . ASP 113 113 18993 1 . PHE 114 114 18993 1 . VAL 115 115 18993 1 . CYS 116 116 18993 1 . GLN 117 117 18993 1 . GLY 118 118 18993 1 . VAL 119 119 18993 1 . ALA 120 120 18993 1 . ASP 121 121 18993 1 . ALA 122 122 18993 1 . TYR 123 123 18993 1 . ILE 124 124 18993 1 . THR 125 125 18993 1 . LEU 126 126 18993 1 . VAL 127 127 18993 1 . THR 128 128 18993 1 . LEU 129 129 18993 1 . PRO 130 130 18993 1 . LYS 131 131 18993 1 . SER 132 132 18993 1 . SER 133 133 18993 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 18993 _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 $Alt_a_1 . 5599 organism . 'Alternaria alternata' Ascomycetes . . Eukaryota Fungi Alternaria alternata . . . . . . . . . . . . . . . . . . . . . 18993 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 18993 _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 $Alt_a_1 . 'obtained from a collaborator' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . . . . . . . . . . . pET27b . . . . . . 18993 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18993 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 Alt_a_1 '[U-98% 13C; U-98% 15N]' . . 1 $Alt_a_1 . . . 200 400 uM . . . . 18993 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 18993 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18993 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18993 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18993 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18993 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 18993 1 pressure 1 . atm 18993 1 temperature 298 . K 18993 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18993 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18993 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18993 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 18993 _Software.ID 2 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18993 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18993 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 18993 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 18993 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18993 3 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 18993 _Software.ID 4 _Software.Name Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 18993 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18993 4 'chemical shift calculation' 18993 4 'data analysis' 18993 4 'peak picking' 18993 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18993 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18993 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 18993 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 18993 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18993 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18993 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18993 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18993 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18993 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18993 1 7 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18993 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18993 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18993 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18993 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18993 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18993 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 2 '3D HNCO' . . . 18993 1 3 '3D CBCA(CO)NH' . . . 18993 1 4 '3D HNCACB' . . . 18993 1 5 '3D HNCA' . . . 18993 1 6 '3D HN(CO)CA' . . . 18993 1 7 '3D HN(CA)CO' . . . 18993 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ASP C C 13 176.352 0.000 . 1 . . . . 26 ASP C . 18993 1 2 . 1 1 2 2 ASP CA C 13 54.36 0.102 . 1 . . . . 26 ASP CA . 18993 1 3 . 1 1 2 2 ASP CB C 13 41.653 0.000 . 1 . . . . 26 ASP CB . 18993 1 4 . 1 1 3 3 THR H H 1 8.293 0.003 . 1 . . . . 27 THR H . 18993 1 5 . 1 1 3 3 THR C C 13 174.848 0.007 . 1 . . . . 27 THR C . 18993 1 6 . 1 1 3 3 THR CA C 13 62.495 0.096 . 1 . . . . 27 THR CA . 18993 1 7 . 1 1 3 3 THR CB C 13 69.457 0.023 . 1 . . . . 27 THR CB . 18993 1 8 . 1 1 3 3 THR N N 15 115.466 0.009 . 1 . . . . 27 THR N . 18993 1 9 . 1 1 4 4 ALA H H 1 8.353 0.003 . 1 . . . . 28 ALA H . 18993 1 10 . 1 1 4 4 ALA C C 13 177.972 0.008 . 1 . . . . 28 ALA C . 18993 1 11 . 1 1 4 4 ALA CA C 13 53.275 0.045 . 1 . . . . 28 ALA CA . 18993 1 12 . 1 1 4 4 ALA CB C 13 19.087 0.007 . 1 . . . . 28 ALA CB . 18993 1 13 . 1 1 4 4 ALA N N 15 125.834 0.012 . 1 . . . . 28 ALA N . 18993 1 14 . 1 1 5 5 SER H H 1 8.082 0.003 . 1 . . . . 29 SER H . 18993 1 15 . 1 1 5 5 SER C C 13 174.308 0.012 . 1 . . . . 29 SER C . 18993 1 16 . 1 1 5 5 SER CA C 13 58.377 0.049 . 1 . . . . 29 SER CA . 18993 1 17 . 1 1 5 5 SER CB C 13 63.945 0.005 . 1 . . . . 29 SER CB . 18993 1 18 . 1 1 5 5 SER N N 15 113.641 0.014 . 1 . . . . 29 SER N . 18993 1 19 . 1 1 6 6 CYS H H 1 8.431 0.003 . 1 . . . . 30 CYS H . 18993 1 20 . 1 1 6 6 CYS CA C 13 52.959 0.000 . 1 . . . . 30 CYS CA . 18993 1 21 . 1 1 6 6 CYS CB C 13 39.169 0.000 . 1 . . . . 30 CYS CB . 18993 1 22 . 1 1 6 6 CYS N N 15 121.212 0.043 . 1 . . . . 30 CYS N . 18993 1 23 . 1 1 7 7 PRO C C 13 173.212 0.000 . 1 . . . . 31 PRO C . 18993 1 24 . 1 1 7 7 PRO CA C 13 62.901 0.029 . 1 . . . . 31 PRO CA . 18993 1 25 . 1 1 7 7 PRO CB C 13 28.317 0.000 . 1 . . . . 31 PRO CB . 18993 1 26 . 1 1 8 8 VAL H H 1 8.049 0.002 . 1 . . . . 32 VAL H . 18993 1 27 . 1 1 8 8 VAL C C 13 172.926 0.018 . 1 . . . . 32 VAL C . 18993 1 28 . 1 1 8 8 VAL CA C 13 60.898 0.069 . 1 . . . . 32 VAL CA . 18993 1 29 . 1 1 8 8 VAL CB C 13 34.146 0.016 . 1 . . . . 32 VAL CB . 18993 1 30 . 1 1 8 8 VAL N N 15 120.175 0.005 . 1 . . . . 32 VAL N . 18993 1 31 . 1 1 9 9 THR H H 1 7.641 0.004 . 1 . . . . 33 THR H . 18993 1 32 . 1 1 9 9 THR C C 13 174.212 0.012 . 1 . . . . 33 THR C . 18993 1 33 . 1 1 9 9 THR CA C 13 63.309 0.08 . 1 . . . . 33 THR CA . 18993 1 34 . 1 1 9 9 THR CB C 13 69.239 0.032 . 1 . . . . 33 THR CB . 18993 1 35 . 1 1 9 9 THR N N 15 125.296 0.026 . 1 . . . . 33 THR N . 18993 1 36 . 1 1 10 10 THR H H 1 8.315 0.002 . 1 . . . . 34 THR H . 18993 1 37 . 1 1 10 10 THR C C 13 173.099 0.007 . 1 . . . . 34 THR C . 18993 1 38 . 1 1 10 10 THR CA C 13 60.455 0.083 . 1 . . . . 34 THR CA . 18993 1 39 . 1 1 10 10 THR CB C 13 69.289 0.009 . 1 . . . . 34 THR CB . 18993 1 40 . 1 1 10 10 THR N N 15 114.143 0.014 . 1 . . . . 34 THR N . 18993 1 41 . 1 1 11 11 GLU H H 1 6.985 0.004 . 1 . . . . 35 GLU H . 18993 1 42 . 1 1 11 11 GLU C C 13 175.069 0.009 . 1 . . . . 35 GLU C . 18993 1 43 . 1 1 11 11 GLU CA C 13 54.876 0.077 . 1 . . . . 35 GLU CA . 18993 1 44 . 1 1 11 11 GLU CB C 13 33.414 0.027 . 1 . . . . 35 GLU CB . 18993 1 45 . 1 1 11 11 GLU N N 15 117.494 0.012 . 1 . . . . 35 GLU N . 18993 1 46 . 1 1 12 12 GLY H H 1 7.959 0.004 . 1 . . . . 36 GLY H . 18993 1 47 . 1 1 12 12 GLY C C 13 173.508 0.019 . 1 . . . . 36 GLY C . 18993 1 48 . 1 1 12 12 GLY CA C 13 45.342 0.022 . 1 . . . . 36 GLY CA . 18993 1 49 . 1 1 12 12 GLY N N 15 109.825 0.041 . 1 . . . . 36 GLY N . 18993 1 50 . 1 1 13 13 ASP H H 1 8.728 0.002 . 1 . . . . 37 ASP H . 18993 1 51 . 1 1 13 13 ASP C C 13 175.948 0.003 . 1 . . . . 37 ASP C . 18993 1 52 . 1 1 13 13 ASP CA C 13 57.384 0.009 . 1 . . . . 37 ASP CA . 18993 1 53 . 1 1 13 13 ASP CB C 13 40.482 0.033 . 1 . . . . 37 ASP CB . 18993 1 54 . 1 1 13 13 ASP N N 15 122.57 0.026 . 1 . . . . 37 ASP N . 18993 1 55 . 1 1 14 14 TYR H H 1 8.66 0.003 . 1 . . . . 38 TYR H . 18993 1 56 . 1 1 14 14 TYR C C 13 171.9 0.009 . 1 . . . . 38 TYR C . 18993 1 57 . 1 1 14 14 TYR CA C 13 56.52 0.025 . 1 . . . . 38 TYR CA . 18993 1 58 . 1 1 14 14 TYR CB C 13 37.91 0.012 . 1 . . . . 38 TYR CB . 18993 1 59 . 1 1 14 14 TYR N N 15 116.66 0.012 . 1 . . . . 38 TYR N . 18993 1 60 . 1 1 15 15 VAL H H 1 6.668 0.004 . 1 . . . . 39 VAL H . 18993 1 61 . 1 1 15 15 VAL C C 13 175.775 0.003 . 1 . . . . 39 VAL C . 18993 1 62 . 1 1 15 15 VAL CA C 13 59.941 0.054 . 1 . . . . 39 VAL CA . 18993 1 63 . 1 1 15 15 VAL CB C 13 33.373 0.000 . 1 . . . . 39 VAL CB . 18993 1 64 . 1 1 15 15 VAL N N 15 119.268 0.01 . 1 . . . . 39 VAL N . 18993 1 65 . 1 1 16 16 TRP H H 1 8.544 0.004 . 1 . . . . 40 TRP H . 18993 1 66 . 1 1 16 16 TRP C C 13 174.427 0.003 . 1 . . . . 40 TRP C . 18993 1 67 . 1 1 16 16 TRP CA C 13 52.498 0.006 . 1 . . . . 40 TRP CA . 18993 1 68 . 1 1 16 16 TRP CB C 13 33.035 0.035 . 1 . . . . 40 TRP CB . 18993 1 69 . 1 1 16 16 TRP N N 15 127.34 0.035 . 1 . . . . 40 TRP N . 18993 1 70 . 1 1 17 17 LYS H H 1 9.199 0.003 . 1 . . . . 41 LYS H . 18993 1 71 . 1 1 17 17 LYS C C 13 175.595 0.002 . 1 . . . . 41 LYS C . 18993 1 72 . 1 1 17 17 LYS CA C 13 55.022 0.051 . 1 . . . . 41 LYS CA . 18993 1 73 . 1 1 17 17 LYS CB C 13 35.138 0.025 . 1 . . . . 41 LYS CB . 18993 1 74 . 1 1 17 17 LYS N N 15 122.098 0.019 . 1 . . . . 41 LYS N . 18993 1 75 . 1 1 18 18 ILE H H 1 9.554 0.003 . 1 . . . . 42 ILE H . 18993 1 76 . 1 1 18 18 ILE C C 13 174.972 0.018 . 1 . . . . 42 ILE C . 18993 1 77 . 1 1 18 18 ILE CA C 13 57.754 0.076 . 1 . . . . 42 ILE CA . 18993 1 78 . 1 1 18 18 ILE CB C 13 36.808 0.03 . 1 . . . . 42 ILE CB . 18993 1 79 . 1 1 18 18 ILE N N 15 130.41 0.024 . 1 . . . . 42 ILE N . 18993 1 80 . 1 1 19 19 SER H H 1 8.842 0.005 . 1 . . . . 43 SER H . 18993 1 81 . 1 1 19 19 SER C C 13 172.738 0.02 . 1 . . . . 43 SER C . 18993 1 82 . 1 1 19 19 SER CA C 13 57.145 0.006 . 1 . . . . 43 SER CA . 18993 1 83 . 1 1 19 19 SER CB C 13 67.23 0.009 . 1 . . . . 43 SER CB . 18993 1 84 . 1 1 19 19 SER N N 15 118.94 0.017 . 1 . . . . 43 SER N . 18993 1 85 . 1 1 20 20 GLU H H 1 8.54 0.002 . 1 . . . . 44 GLU H . 18993 1 86 . 1 1 20 20 GLU C C 13 175.686 0.006 . 1 . . . . 44 GLU C . 18993 1 87 . 1 1 20 20 GLU CA C 13 56.797 0.077 . 1 . . . . 44 GLU CA . 18993 1 88 . 1 1 20 20 GLU CB C 13 26.951 0.033 . 1 . . . . 44 GLU CB . 18993 1 89 . 1 1 20 20 GLU N N 15 112.672 0.046 . 1 . . . . 44 GLU N . 18993 1 90 . 1 1 21 21 PHE H H 1 9.013 0.005 . 1 . . . . 45 PHE H . 18993 1 91 . 1 1 21 21 PHE C C 13 175.984 0.014 . 1 . . . . 45 PHE C . 18993 1 92 . 1 1 21 21 PHE CA C 13 59.239 0.075 . 1 . . . . 45 PHE CA . 18993 1 93 . 1 1 21 21 PHE CB C 13 39.173 0.000 . 1 . . . . 45 PHE CB . 18993 1 94 . 1 1 21 21 PHE N N 15 117.86 0.011 . 1 . . . . 45 PHE N . 18993 1 95 . 1 1 22 22 TYR H H 1 8.462 0.003 . 1 . . . . 46 TYR H . 18993 1 96 . 1 1 22 22 TYR C C 13 172.465 0.000 . 1 . . . . 46 TYR C . 18993 1 97 . 1 1 22 22 TYR CA C 13 56.847 0.078 . 1 . . . . 46 TYR CA . 18993 1 98 . 1 1 22 22 TYR CB C 13 41.859 0.028 . 1 . . . . 46 TYR CB . 18993 1 99 . 1 1 22 22 TYR N N 15 131.499 0.032 . 1 . . . . 46 TYR N . 18993 1 100 . 1 1 23 23 GLY H H 1 7.935 0.002 . 1 . . . . 47 GLY H . 18993 1 101 . 1 1 23 23 GLY C C 13 171.015 0.02 . 1 . . . . 47 GLY C . 18993 1 102 . 1 1 23 23 GLY CA C 13 45.445 0.022 . 1 . . . . 47 GLY CA . 18993 1 103 . 1 1 23 23 GLY N N 15 109.582 0.036 . 1 . . . . 47 GLY N . 18993 1 104 . 1 1 24 24 ARG H H 1 8.337 0.004 . 1 . . . . 48 ARG H . 18993 1 105 . 1 1 24 24 ARG C C 13 174.108 0.022 . 1 . . . . 48 ARG C . 18993 1 106 . 1 1 24 24 ARG CA C 13 54.379 0.015 . 1 . . . . 48 ARG CA . 18993 1 107 . 1 1 24 24 ARG CB C 13 34.089 0.000 . 1 . . . . 48 ARG CB . 18993 1 108 . 1 1 24 24 ARG N N 15 123.975 0.028 . 1 . . . . 48 ARG N . 18993 1 109 . 1 1 25 25 LYS H H 1 9.015 0.004 . 1 . . . . 49 LYS H . 18993 1 110 . 1 1 25 25 LYS C C 13 175.1 0.000 . 1 . . . . 49 LYS C . 18993 1 111 . 1 1 25 25 LYS CA C 13 51.796 0.037 . 1 . . . . 49 LYS CA . 18993 1 112 . 1 1 25 25 LYS CB C 13 34.427 0.000 . 1 . . . . 49 LYS CB . 18993 1 113 . 1 1 25 25 LYS N N 15 125.606 0.025 . 1 . . . . 49 LYS N . 18993 1 114 . 1 1 26 26 PRO C C 13 176.492 0.000 . 1 . . . . 50 PRO C . 18993 1 115 . 1 1 26 26 PRO CA C 13 64.746 0.016 . 1 . . . . 50 PRO CA . 18993 1 116 . 1 1 26 26 PRO CB C 13 32.158 0.000 . 1 . . . . 50 PRO CB . 18993 1 117 . 1 1 27 27 GLU H H 1 8.368 0.002 . 1 . . . . 51 GLU H . 18993 1 118 . 1 1 27 27 GLU C C 13 177.372 0.007 . 1 . . . . 51 GLU C . 18993 1 119 . 1 1 27 27 GLU CA C 13 54.629 0.038 . 1 . . . . 51 GLU CA . 18993 1 120 . 1 1 27 27 GLU CB C 13 30.711 0.03 . 1 . . . . 51 GLU CB . 18993 1 121 . 1 1 27 27 GLU N N 15 115.143 0.029 . 1 . . . . 51 GLU N . 18993 1 122 . 1 1 28 28 GLY H H 1 7.237 0.003 . 1 . . . . 52 GLY H . 18993 1 123 . 1 1 28 28 GLY C C 13 173.947 0.02 . 1 . . . . 52 GLY C . 18993 1 124 . 1 1 28 28 GLY CA C 13 47.009 0.027 . 1 . . . . 52 GLY CA . 18993 1 125 . 1 1 28 28 GLY N N 15 107.665 0.017 . 1 . . . . 52 GLY N . 18993 1 126 . 1 1 29 29 THR H H 1 8 0.011 . 1 . . . . 53 THR H . 18993 1 127 . 1 1 29 29 THR C C 13 173.066 0.01 . 1 . . . . 53 THR C . 18993 1 128 . 1 1 29 29 THR CA C 13 59.569 0.051 . 1 . . . . 53 THR CA . 18993 1 129 . 1 1 29 29 THR CB C 13 69.182 0.026 . 1 . . . . 53 THR CB . 18993 1 130 . 1 1 29 29 THR N N 15 113.276 0.055 . 1 . . . . 53 THR N . 18993 1 131 . 1 1 30 30 TYR H H 1 8.225 0.003 . 1 . . . . 54 TYR H . 18993 1 132 . 1 1 30 30 TYR C C 13 176.28 0.005 . 1 . . . . 54 TYR C . 18993 1 133 . 1 1 30 30 TYR CA C 13 56.264 0.078 . 1 . . . . 54 TYR CA . 18993 1 134 . 1 1 30 30 TYR CB C 13 38.645 0.151 . 1 . . . . 54 TYR CB . 18993 1 135 . 1 1 30 30 TYR N N 15 120.213 0.021 . 1 . . . . 54 TYR N . 18993 1 136 . 1 1 31 31 TYR H H 1 9.38 0.004 . 1 . . . . 55 TYR H . 18993 1 137 . 1 1 31 31 TYR C C 13 177.57 0.01 . 1 . . . . 55 TYR C . 18993 1 138 . 1 1 31 31 TYR CA C 13 58.021 0.049 . 1 . . . . 55 TYR CA . 18993 1 139 . 1 1 31 31 TYR CB C 13 40.381 0.000 . 1 . . . . 55 TYR CB . 18993 1 140 . 1 1 31 31 TYR N N 15 119.646 0.025 . 1 . . . . 55 TYR N . 18993 1 141 . 1 1 32 32 ASN H H 1 9.344 0.005 . 1 . . . . 56 ASN H . 18993 1 142 . 1 1 32 32 ASN C C 13 175.026 0.003 . 1 . . . . 56 ASN C . 18993 1 143 . 1 1 32 32 ASN CA C 13 52.163 0.07 . 1 . . . . 56 ASN CA . 18993 1 144 . 1 1 32 32 ASN CB C 13 40.113 0.073 . 1 . . . . 56 ASN CB . 18993 1 145 . 1 1 32 32 ASN N N 15 118.448 0.022 . 1 . . . . 56 ASN N . 18993 1 146 . 1 1 33 33 SER H H 1 7.419 0.004 . 1 . . . . 57 SER H . 18993 1 147 . 1 1 33 33 SER C C 13 173.044 0.008 . 1 . . . . 57 SER C . 18993 1 148 . 1 1 33 33 SER CA C 13 57.413 0.007 . 1 . . . . 57 SER CA . 18993 1 149 . 1 1 33 33 SER CB C 13 64.765 0.021 . 1 . . . . 57 SER CB . 18993 1 150 . 1 1 33 33 SER N N 15 114.702 0.033 . 1 . . . . 57 SER N . 18993 1 151 . 1 1 34 34 LEU H H 1 8.399 0.003 . 1 . . . . 58 LEU H . 18993 1 152 . 1 1 34 34 LEU C C 13 175.129 0.028 . 1 . . . . 58 LEU C . 18993 1 153 . 1 1 34 34 LEU CA C 13 54.502 0.063 . 1 . . . . 58 LEU CA . 18993 1 154 . 1 1 34 34 LEU CB C 13 48.731 0.028 . 1 . . . . 58 LEU CB . 18993 1 155 . 1 1 34 34 LEU N N 15 127.314 0.019 . 1 . . . . 58 LEU N . 18993 1 156 . 1 1 35 35 GLY H H 1 8.149 0.002 . 1 . . . . 59 GLY H . 18993 1 157 . 1 1 35 35 GLY C C 13 170.672 0.046 . 1 . . . . 59 GLY C . 18993 1 158 . 1 1 35 35 GLY CA C 13 45.86 0.103 . 1 . . . . 59 GLY CA . 18993 1 159 . 1 1 35 35 GLY N N 15 108.835 0.024 . 1 . . . . 59 GLY N . 18993 1 160 . 1 1 36 36 PHE H H 1 7.634 0.004 . 1 . . . . 60 PHE H . 18993 1 161 . 1 1 36 36 PHE C C 13 171.77 0.000 . 1 . . . . 60 PHE C . 18993 1 162 . 1 1 36 36 PHE CA C 13 56.869 0.000 . 1 . . . . 60 PHE CA . 18993 1 163 . 1 1 36 36 PHE CB C 13 38.428 0.000 . 1 . . . . 60 PHE CB . 18993 1 164 . 1 1 36 36 PHE N N 15 111.503 0.041 . 1 . . . . 60 PHE N . 18993 1 165 . 1 1 37 37 ASN H H 1 9.312 0.004 . 1 . . . . 61 ASN H . 18993 1 166 . 1 1 37 37 ASN C C 13 172.918 0.014 . 1 . . . . 61 ASN C . 18993 1 167 . 1 1 37 37 ASN CA C 13 52.932 0.065 . 1 . . . . 61 ASN CA . 18993 1 168 . 1 1 37 37 ASN CB C 13 42.149 0.000 . 1 . . . . 61 ASN CB . 18993 1 169 . 1 1 37 37 ASN N N 15 119.002 0.017 . 1 . . . . 61 ASN N . 18993 1 170 . 1 1 38 38 ILE H H 1 8.865 0.004 . 1 . . . . 62 ILE H . 18993 1 171 . 1 1 38 38 ILE C C 13 174.314 0.003 . 1 . . . . 62 ILE C . 18993 1 172 . 1 1 38 38 ILE CA C 13 60.59 0.037 . 1 . . . . 62 ILE CA . 18993 1 173 . 1 1 38 38 ILE CB C 13 41.032 0.000 . 1 . . . . 62 ILE CB . 18993 1 174 . 1 1 38 38 ILE N N 15 123.866 0.051 . 1 . . . . 62 ILE N . 18993 1 175 . 1 1 39 39 LYS H H 1 8.534 0.003 . 1 . . . . 63 LYS H . 18993 1 176 . 1 1 39 39 LYS C C 13 176.022 0.008 . 1 . . . . 63 LYS C . 18993 1 177 . 1 1 39 39 LYS CA C 13 54.193 0.011 . 1 . . . . 63 LYS CA . 18993 1 178 . 1 1 39 39 LYS CB C 13 38.554 0.048 . 1 . . . . 63 LYS CB . 18993 1 179 . 1 1 39 39 LYS N N 15 123.848 0.044 . 1 . . . . 63 LYS N . 18993 1 180 . 1 1 40 40 ALA H H 1 7.27 0.003 . 1 . . . . 64 ALA H . 18993 1 181 . 1 1 40 40 ALA C C 13 178.373 0.000 . 1 . . . . 64 ALA C . 18993 1 182 . 1 1 40 40 ALA CA C 13 52.36 0.034 . 1 . . . . 64 ALA CA . 18993 1 183 . 1 1 40 40 ALA CB C 13 19.532 0.008 . 1 . . . . 64 ALA CB . 18993 1 184 . 1 1 40 40 ALA N N 15 121.718 0.024 . 1 . . . . 64 ALA N . 18993 1 185 . 1 1 41 41 THR H H 1 9.154 0.004 . 1 . . . . 65 THR H . 18993 1 186 . 1 1 41 41 THR C C 13 175.922 0.002 . 1 . . . . 65 THR C . 18993 1 187 . 1 1 41 41 THR CA C 13 62.41 0.007 . 1 . . . . 65 THR CA . 18993 1 188 . 1 1 41 41 THR CB C 13 70.974 0.043 . 1 . . . . 65 THR CB . 18993 1 189 . 1 1 41 41 THR N N 15 109.365 0.028 . 1 . . . . 65 THR N . 18993 1 190 . 1 1 42 42 ASN H H 1 8.379 0.004 . 1 . . . . 66 ASN H . 18993 1 191 . 1 1 42 42 ASN C C 13 176.363 0.007 . 1 . . . . 66 ASN C . 18993 1 192 . 1 1 42 42 ASN CA C 13 52.351 0.063 . 1 . . . . 66 ASN CA . 18993 1 193 . 1 1 42 42 ASN CB C 13 38.783 0.029 . 1 . . . . 66 ASN CB . 18993 1 194 . 1 1 42 42 ASN N N 15 121.435 0.016 . 1 . . . . 66 ASN N . 18993 1 195 . 1 1 43 43 GLY H H 1 8.511 0.003 . 1 . . . . 67 GLY H . 18993 1 196 . 1 1 43 43 GLY C C 13 175.473 0.013 . 1 . . . . 67 GLY C . 18993 1 197 . 1 1 43 43 GLY CA C 13 45.092 0.084 . 1 . . . . 67 GLY CA . 18993 1 198 . 1 1 43 43 GLY N N 15 109.196 0.03 . 1 . . . . 67 GLY N . 18993 1 199 . 1 1 44 44 GLY H H 1 7.819 0.006 . 1 . . . . 68 GLY H . 18993 1 200 . 1 1 44 44 GLY C C 13 174.255 0.016 . 1 . . . . 68 GLY C . 18993 1 201 . 1 1 44 44 GLY CA C 13 44.726 0.009 . 1 . . . . 68 GLY CA . 18993 1 202 . 1 1 44 44 GLY N N 15 106.598 0.011 . 1 . . . . 68 GLY N . 18993 1 203 . 1 1 45 45 THR H H 1 8.09 0.003 . 1 . . . . 69 THR H . 18993 1 204 . 1 1 45 45 THR C C 13 175.367 0.015 . 1 . . . . 69 THR C . 18993 1 205 . 1 1 45 45 THR CA C 13 62.261 0.009 . 1 . . . . 69 THR CA . 18993 1 206 . 1 1 45 45 THR CB C 13 69.608 0.018 . 1 . . . . 69 THR CB . 18993 1 207 . 1 1 45 45 THR N N 15 109.137 0.025 . 1 . . . . 69 THR N . 18993 1 208 . 1 1 46 46 LEU H H 1 7.458 0.002 . 1 . . . . 70 LEU H . 18993 1 209 . 1 1 46 46 LEU C C 13 176.394 0.001 . 1 . . . . 70 LEU C . 18993 1 210 . 1 1 46 46 LEU CA C 13 57.329 0.117 . 1 . . . . 70 LEU CA . 18993 1 211 . 1 1 46 46 LEU CB C 13 42.147 0.015 . 1 . . . . 70 LEU CB . 18993 1 212 . 1 1 46 46 LEU N N 15 124.463 0.016 . 1 . . . . 70 LEU N . 18993 1 213 . 1 1 47 47 ASP H H 1 8.139 0.003 . 1 . . . . 71 ASP H . 18993 1 214 . 1 1 47 47 ASP C C 13 174.908 0.011 . 1 . . . . 71 ASP C . 18993 1 215 . 1 1 47 47 ASP CA C 13 54.076 0.066 . 1 . . . . 71 ASP CA . 18993 1 216 . 1 1 47 47 ASP CB C 13 39.996 0.009 . 1 . . . . 71 ASP CB . 18993 1 217 . 1 1 47 47 ASP N N 15 128.292 0.026 . 1 . . . . 71 ASP N . 18993 1 218 . 1 1 48 48 PHE H H 1 9.122 0.003 . 1 . . . . 72 PHE H . 18993 1 219 . 1 1 48 48 PHE C C 13 173.131 0.001 . 1 . . . . 72 PHE C . 18993 1 220 . 1 1 48 48 PHE CA C 13 56.559 0.025 . 1 . . . . 72 PHE CA . 18993 1 221 . 1 1 48 48 PHE CB C 13 42.98 0.027 . 1 . . . . 72 PHE CB . 18993 1 222 . 1 1 48 48 PHE N N 15 124.7 0.028 . 1 . . . . 72 PHE N . 18993 1 223 . 1 1 49 49 THR H H 1 8.222 0.002 . 1 . . . . 73 THR H . 18993 1 224 . 1 1 49 49 THR C C 13 172.213 0.012 . 1 . . . . 73 THR C . 18993 1 225 . 1 1 49 49 THR CA C 13 61.807 0.017 . 1 . . . . 73 THR CA . 18993 1 226 . 1 1 49 49 THR CB C 13 69.865 0.024 . 1 . . . . 73 THR CB . 18993 1 227 . 1 1 49 49 THR N N 15 122.109 0.036 . 1 . . . . 73 THR N . 18993 1 228 . 1 1 50 50 CYS H H 1 8.207 0.004 . 1 . . . . 74 CYS H . 18993 1 229 . 1 1 50 50 CYS C C 13 172.278 0.000 . 1 . . . . 74 CYS C . 18993 1 230 . 1 1 50 50 CYS CA C 13 55.733 0.066 . 1 . . . . 74 CYS CA . 18993 1 231 . 1 1 50 50 CYS CB C 13 46.795 0.082 . 1 . . . . 74 CYS CB . 18993 1 232 . 1 1 50 50 CYS N N 15 128.739 0.056 . 1 . . . . 74 CYS N . 18993 1 233 . 1 1 51 51 SER H H 1 8.056 0.003 . 1 . . . . 75 SER H . 18993 1 234 . 1 1 51 51 SER C C 13 172.086 0.014 . 1 . . . . 75 SER C . 18993 1 235 . 1 1 51 51 SER CA C 13 57.221 0.008 . 1 . . . . 75 SER CA . 18993 1 236 . 1 1 51 51 SER CB C 13 66.289 0.008 . 1 . . . . 75 SER CB . 18993 1 237 . 1 1 51 51 SER N N 15 118.64 0.011 . 1 . . . . 75 SER N . 18993 1 238 . 1 1 52 52 ALA H H 1 8.889 0.004 . 1 . . . . 76 ALA H . 18993 1 239 . 1 1 52 52 ALA C C 13 175.395 0.005 . 1 . . . . 76 ALA C . 18993 1 240 . 1 1 52 52 ALA CA C 13 51.668 0.02 . 1 . . . . 76 ALA CA . 18993 1 241 . 1 1 52 52 ALA CB C 13 23.044 0.019 . 1 . . . . 76 ALA CB . 18993 1 242 . 1 1 52 52 ALA N N 15 122.166 0.032 . 1 . . . . 76 ALA N . 18993 1 243 . 1 1 53 53 GLN H H 1 8.2 0.002 . 1 . . . . 77 GLN H . 18993 1 244 . 1 1 53 53 GLN C C 13 173.953 0.014 . 1 . . . . 77 GLN C . 18993 1 245 . 1 1 53 53 GLN CA C 13 55.187 0.032 . 1 . . . . 77 GLN CA . 18993 1 246 . 1 1 53 53 GLN CB C 13 31.958 0.018 . 1 . . . . 77 GLN CB . 18993 1 247 . 1 1 53 53 GLN N N 15 116.897 0.018 . 1 . . . . 77 GLN N . 18993 1 248 . 1 1 54 54 ALA H H 1 8.389 0.003 . 1 . . . . 78 ALA H . 18993 1 249 . 1 1 54 54 ALA C C 13 175.457 0.009 . 1 . . . . 78 ALA C . 18993 1 250 . 1 1 54 54 ALA CA C 13 51.549 0.077 . 1 . . . . 78 ALA CA . 18993 1 251 . 1 1 54 54 ALA CB C 13 21.901 0.006 . 1 . . . . 78 ALA CB . 18993 1 252 . 1 1 54 54 ALA N N 15 123.326 0.028 . 1 . . . . 78 ALA N . 18993 1 253 . 1 1 55 55 ASP H H 1 8.472 0.003 . 1 . . . . 79 ASP H . 18993 1 254 . 1 1 55 55 ASP C C 13 177.426 0.008 . 1 . . . . 79 ASP C . 18993 1 255 . 1 1 55 55 ASP CA C 13 57.73 0.029 . 1 . . . . 79 ASP CA . 18993 1 256 . 1 1 55 55 ASP CB C 13 39.58 0.001 . 1 . . . . 79 ASP CB . 18993 1 257 . 1 1 55 55 ASP N N 15 118.659 0.023 . 1 . . . . 79 ASP N . 18993 1 258 . 1 1 56 56 LYS H H 1 7.38 0.002 . 1 . . . . 80 LYS H . 18993 1 259 . 1 1 56 56 LYS C C 13 175.249 0.01 . 1 . . . . 80 LYS C . 18993 1 260 . 1 1 56 56 LYS CA C 13 56.993 0.066 . 1 . . . . 80 LYS CA . 18993 1 261 . 1 1 56 56 LYS CB C 13 35.203 0.009 . 1 . . . . 80 LYS CB . 18993 1 262 . 1 1 56 56 LYS N N 15 113.942 0.016 . 1 . . . . 80 LYS N . 18993 1 263 . 1 1 57 57 LEU H H 1 8.697 0.003 . 1 . . . . 81 LEU H . 18993 1 264 . 1 1 57 57 LEU C C 13 177.079 0.018 . 1 . . . . 81 LEU C . 18993 1 265 . 1 1 57 57 LEU CA C 13 54.108 0.012 . 1 . . . . 81 LEU CA . 18993 1 266 . 1 1 57 57 LEU CB C 13 41.641 0.01 . 1 . . . . 81 LEU CB . 18993 1 267 . 1 1 57 57 LEU N N 15 125.025 0.039 . 1 . . . . 81 LEU N . 18993 1 268 . 1 1 58 58 GLU H H 1 8.788 0.002 . 1 . . . . 82 GLU H . 18993 1 269 . 1 1 58 58 GLU C C 13 176.399 0.009 . 1 . . . . 82 GLU C . 18993 1 270 . 1 1 58 58 GLU CA C 13 54.832 0.021 . 1 . . . . 82 GLU CA . 18993 1 271 . 1 1 58 58 GLU CB C 13 32.336 0.002 . 1 . . . . 82 GLU CB . 18993 1 272 . 1 1 58 58 GLU N N 15 122.853 0.026 . 1 . . . . 82 GLU N . 18993 1 273 . 1 1 59 59 ASP H H 1 8.431 0.002 . 1 . . . . 83 ASP H . 18993 1 274 . 1 1 59 59 ASP C C 13 176.404 0.000 . 1 . . . . 83 ASP C . 18993 1 275 . 1 1 59 59 ASP CA C 13 53.497 0.007 . 1 . . . . 83 ASP CA . 18993 1 276 . 1 1 59 59 ASP CB C 13 41.689 0.019 . 1 . . . . 83 ASP CB . 18993 1 277 . 1 1 59 59 ASP N N 15 121.327 0.039 . 1 . . . . 83 ASP N . 18993 1 278 . 1 1 60 60 HIS H H 1 8.151 0.003 . 1 . . . . 84 HIS H . 18993 1 279 . 1 1 60 60 HIS C C 13 172.57 0.019 . 1 . . . . 84 HIS C . 18993 1 280 . 1 1 60 60 HIS CA C 13 53.163 0.064 . 1 . . . . 84 HIS CA . 18993 1 281 . 1 1 60 60 HIS CB C 13 25.993 0.016 . 1 . . . . 84 HIS CB . 18993 1 282 . 1 1 60 60 HIS N N 15 112.606 0.031 . 1 . . . . 84 HIS N . 18993 1 283 . 1 1 61 61 LYS H H 1 7.9 0.002 . 1 . . . . 85 LYS H . 18993 1 284 . 1 1 61 61 LYS C C 13 174.152 0.011 . 1 . . . . 85 LYS C . 18993 1 285 . 1 1 61 61 LYS CA C 13 55.242 0.056 . 1 . . . . 85 LYS CA . 18993 1 286 . 1 1 61 61 LYS CB C 13 36.466 0.015 . 1 . . . . 85 LYS CB . 18993 1 287 . 1 1 61 61 LYS N N 15 120.656 0.014 . 1 . . . . 85 LYS N . 18993 1 288 . 1 1 62 62 TRP H H 1 7.882 0.003 . 1 . . . . 86 TRP H . 18993 1 289 . 1 1 62 62 TRP C C 13 176.494 0.009 . 1 . . . . 86 TRP C . 18993 1 290 . 1 1 62 62 TRP CA C 13 56.905 0.047 . 1 . . . . 86 TRP CA . 18993 1 291 . 1 1 62 62 TRP CB C 13 30.753 0.014 . 1 . . . . 86 TRP CB . 18993 1 292 . 1 1 62 62 TRP N N 15 122.348 0.022 . 1 . . . . 86 TRP N . 18993 1 293 . 1 1 63 63 TYR H H 1 9.856 0.005 . 1 . . . . 87 TYR H . 18993 1 294 . 1 1 63 63 TYR C C 13 174.842 0.006 . 1 . . . . 87 TYR C . 18993 1 295 . 1 1 63 63 TYR CA C 13 58.033 0.014 . 1 . . . . 87 TYR CA . 18993 1 296 . 1 1 63 63 TYR CB C 13 41.59 0.063 . 1 . . . . 87 TYR CB . 18993 1 297 . 1 1 63 63 TYR N N 15 123.184 0.021 . 1 . . . . 87 TYR N . 18993 1 298 . 1 1 64 64 SER H H 1 8.513 0.003 . 1 . . . . 88 SER H . 18993 1 299 . 1 1 64 64 SER C C 13 177.215 0.016 . 1 . . . . 88 SER C . 18993 1 300 . 1 1 64 64 SER CA C 13 57.911 0.041 . 1 . . . . 88 SER CA . 18993 1 301 . 1 1 64 64 SER CB C 13 64.337 0.008 . 1 . . . . 88 SER CB . 18993 1 302 . 1 1 64 64 SER N N 15 114.189 0.02 . 1 . . . . 88 SER N . 18993 1 303 . 1 1 65 65 CYS H H 1 8.716 0.003 . 1 . . . . 89 CYS H . 18993 1 304 . 1 1 65 65 CYS C C 13 175.427 0.000 . 1 . . . . 89 CYS C . 18993 1 305 . 1 1 65 65 CYS CA C 13 56.597 0.01 . 1 . . . . 89 CYS CA . 18993 1 306 . 1 1 65 65 CYS N N 15 121.843 0.044 . 1 . . . . 89 CYS N . 18993 1 307 . 1 1 66 66 GLY H H 1 8.488 0.002 . 1 . . . . 90 GLY H . 18993 1 308 . 1 1 66 66 GLY C C 13 174.374 0.012 . 1 . . . . 90 GLY C . 18993 1 309 . 1 1 66 66 GLY CA C 13 44.868 0.01 . 1 . . . . 90 GLY CA . 18993 1 310 . 1 1 66 66 GLY N N 15 107.103 0.018 . 1 . . . . 90 GLY N . 18993 1 311 . 1 1 67 67 GLU H H 1 8.842 0.003 . 1 . . . . 91 GLU H . 18993 1 312 . 1 1 67 67 GLU C C 13 177.143 0.008 . 1 . . . . 91 GLU C . 18993 1 313 . 1 1 67 67 GLU CA C 13 58.147 0.007 . 1 . . . . 91 GLU CA . 18993 1 314 . 1 1 67 67 GLU CB C 13 29.431 0.001 . 1 . . . . 91 GLU CB . 18993 1 315 . 1 1 67 67 GLU N N 15 123.359 0.018 . 1 . . . . 91 GLU N . 18993 1 316 . 1 1 68 68 ASN H H 1 8.808 0.003 . 1 . . . . 92 ASN H . 18993 1 317 . 1 1 68 68 ASN C C 13 173.876 0.02 . 1 . . . . 92 ASN C . 18993 1 318 . 1 1 68 68 ASN CA C 13 54.199 0.012 . 1 . . . . 92 ASN CA . 18993 1 319 . 1 1 68 68 ASN CB C 13 37.78 0.023 . 1 . . . . 92 ASN CB . 18993 1 320 . 1 1 68 68 ASN N N 15 118.378 0.013 . 1 . . . . 92 ASN N . 18993 1 321 . 1 1 69 69 SER H H 1 7.782 0.003 . 1 . . . . 93 SER H . 18993 1 322 . 1 1 69 69 SER C C 13 175.19 0.019 . 1 . . . . 93 SER C . 18993 1 323 . 1 1 69 69 SER CA C 13 59.665 0.065 . 1 . . . . 93 SER CA . 18993 1 324 . 1 1 69 69 SER CB C 13 65.029 0.000 . 1 . . . . 93 SER CB . 18993 1 325 . 1 1 69 69 SER N N 15 112.587 0.031 . 1 . . . . 93 SER N . 18993 1 326 . 1 1 70 70 PHE H H 1 8.297 0.002 . 1 . . . . 94 PHE H . 18993 1 327 . 1 1 70 70 PHE C C 13 173.926 0.018 . 1 . . . . 94 PHE C . 18993 1 328 . 1 1 70 70 PHE CA C 13 58.993 0.025 . 1 . . . . 94 PHE CA . 18993 1 329 . 1 1 70 70 PHE CB C 13 37.008 0.000 . 1 . . . . 94 PHE CB . 18993 1 330 . 1 1 70 70 PHE N N 15 119.016 0.03 . 1 . . . . 94 PHE N . 18993 1 331 . 1 1 71 71 MET H H 1 7.796 0.003 . 1 . . . . 95 MET H . 18993 1 332 . 1 1 71 71 MET C C 13 174.419 0.000 . 1 . . . . 95 MET C . 18993 1 333 . 1 1 71 71 MET CA C 13 54.62 0.071 . 1 . . . . 95 MET CA . 18993 1 334 . 1 1 71 71 MET CB C 13 37.44 0.051 . 1 . . . . 95 MET CB . 18993 1 335 . 1 1 71 71 MET N N 15 117.233 0.024 . 1 . . . . 95 MET N . 18993 1 336 . 1 1 72 72 ASP H H 1 8.955 0.002 . 1 . . . . 96 ASP H . 18993 1 337 . 1 1 72 72 ASP C C 13 173.899 0.000 . 1 . . . . 96 ASP C . 18993 1 338 . 1 1 72 72 ASP CA C 13 52.808 0.086 . 1 . . . . 96 ASP CA . 18993 1 339 . 1 1 72 72 ASP CB C 13 46.995 0.017 . 1 . . . . 96 ASP CB . 18993 1 340 . 1 1 72 72 ASP N N 15 123.206 0.037 . 1 . . . . 96 ASP N . 18993 1 341 . 1 1 73 73 PHE H H 1 10.219 0.004 . 1 . . . . 97 PHE H . 18993 1 342 . 1 1 73 73 PHE C C 13 171.669 0.009 . 1 . . . . 97 PHE C . 18993 1 343 . 1 1 73 73 PHE CA C 13 55.777 0.011 . 1 . . . . 97 PHE CA . 18993 1 344 . 1 1 73 73 PHE CB C 13 44.031 0.019 . 1 . . . . 97 PHE CB . 18993 1 345 . 1 1 73 73 PHE N N 15 118.109 0.013 . 1 . . . . 97 PHE N . 18993 1 346 . 1 1 74 74 SER H H 1 9.803 0.004 . 1 . . . . 98 SER H . 18993 1 347 . 1 1 74 74 SER C C 13 172.106 0.012 . 1 . . . . 98 SER C . 18993 1 348 . 1 1 74 74 SER CA C 13 56.678 0.014 . 1 . . . . 98 SER CA . 18993 1 349 . 1 1 74 74 SER CB C 13 65.04 0.009 . 1 . . . . 98 SER CB . 18993 1 350 . 1 1 74 74 SER N N 15 116.963 0.045 . 1 . . . . 98 SER N . 18993 1 351 . 1 1 75 75 PHE H H 1 9.566 0.004 . 1 . . . . 99 PHE H . 18993 1 352 . 1 1 75 75 PHE C C 13 173.702 0.006 . 1 . . . . 99 PHE C . 18993 1 353 . 1 1 75 75 PHE CA C 13 56.277 0.073 . 1 . . . . 99 PHE CA . 18993 1 354 . 1 1 75 75 PHE CB C 13 46.431 0.028 . 1 . . . . 99 PHE CB . 18993 1 355 . 1 1 75 75 PHE N N 15 128.994 0.033 . 1 . . . . 99 PHE N . 18993 1 356 . 1 1 76 76 ASP H H 1 8.543 0.004 . 1 . . . . 100 ASP H . 18993 1 357 . 1 1 76 76 ASP C C 13 177.457 0.000 . 1 . . . . 100 ASP C . 18993 1 358 . 1 1 76 76 ASP CA C 13 52.187 0.008 . 1 . . . . 100 ASP CA . 18993 1 359 . 1 1 76 76 ASP CB C 13 41.5 0.001 . 1 . . . . 100 ASP CB . 18993 1 360 . 1 1 76 76 ASP N N 15 124.694 0.041 . 1 . . . . 100 ASP N . 18993 1 361 . 1 1 77 77 SER H H 1 8.995 0.003 . 1 . . . . 101 SER H . 18993 1 362 . 1 1 77 77 SER C C 13 176.165 0.000 . 1 . . . . 101 SER C . 18993 1 363 . 1 1 77 77 SER CA C 13 62.026 0.015 . 1 . . . . 101 SER CA . 18993 1 364 . 1 1 77 77 SER N N 15 121.353 0.025 . 1 . . . . 101 SER N . 18993 1 365 . 1 1 78 78 ASP H H 1 8.824 0.003 . 1 . . . . 102 ASP H . 18993 1 366 . 1 1 78 78 ASP C C 13 176.684 0.02 . 1 . . . . 102 ASP C . 18993 1 367 . 1 1 78 78 ASP CA C 13 56.238 0.074 . 1 . . . . 102 ASP CA . 18993 1 368 . 1 1 78 78 ASP CB C 13 38.641 0.029 . 1 . . . . 102 ASP CB . 18993 1 369 . 1 1 78 78 ASP N N 15 123.532 0.037 . 1 . . . . 102 ASP N . 18993 1 370 . 1 1 79 79 ARG H H 1 7.848 0.004 . 1 . . . . 103 ARG H . 18993 1 371 . 1 1 79 79 ARG C C 13 174.621 0.012 . 1 . . . . 103 ARG C . 18993 1 372 . 1 1 79 79 ARG CA C 13 53.404 0.019 . 1 . . . . 103 ARG CA . 18993 1 373 . 1 1 79 79 ARG CB C 13 30.979 0.003 . 1 . . . . 103 ARG CB . 18993 1 374 . 1 1 79 79 ARG N N 15 117.839 0.025 . 1 . . . . 103 ARG N . 18993 1 375 . 1 1 80 80 SER H H 1 7.414 0.006 . 1 . . . . 104 SER H . 18993 1 376 . 1 1 80 80 SER C C 13 171.973 0.000 . 1 . . . . 104 SER C . 18993 1 377 . 1 1 80 80 SER CA C 13 59.333 0.024 . 1 . . . . 104 SER CA . 18993 1 378 . 1 1 80 80 SER CB C 13 61.058 0.011 . 1 . . . . 104 SER CB . 18993 1 379 . 1 1 80 80 SER N N 15 115.921 0.031 . 1 . . . . 104 SER N . 18993 1 380 . 1 1 81 81 GLY H H 1 7.446 0.003 . 1 . . . . 105 GLY H . 18993 1 381 . 1 1 81 81 GLY C C 13 168.831 0.011 . 1 . . . . 105 GLY C . 18993 1 382 . 1 1 81 81 GLY CA C 13 44.859 0.051 . 1 . . . . 105 GLY CA . 18993 1 383 . 1 1 81 81 GLY N N 15 103.437 0.016 . 1 . . . . 105 GLY N . 18993 1 384 . 1 1 82 82 LEU H H 1 8.789 0.004 . 1 . . . . 106 LEU H . 18993 1 385 . 1 1 82 82 LEU C C 13 173.734 0.016 . 1 . . . . 106 LEU C . 18993 1 386 . 1 1 82 82 LEU CA C 13 53.421 0.008 . 1 . . . . 106 LEU CA . 18993 1 387 . 1 1 82 82 LEU CB C 13 46.414 0.043 . 1 . . . . 106 LEU CB . 18993 1 388 . 1 1 82 82 LEU N N 15 125.634 0.026 . 1 . . . . 106 LEU N . 18993 1 389 . 1 1 83 83 LEU H H 1 9.009 0.004 . 1 . . . . 107 LEU H . 18993 1 390 . 1 1 83 83 LEU C C 13 173.842 0.015 . 1 . . . . 107 LEU C . 18993 1 391 . 1 1 83 83 LEU CA C 13 53.457 0.02 . 1 . . . . 107 LEU CA . 18993 1 392 . 1 1 83 83 LEU CB C 13 44.571 0.003 . 1 . . . . 107 LEU CB . 18993 1 393 . 1 1 83 83 LEU N N 15 128.912 0.049 . 1 . . . . 107 LEU N . 18993 1 394 . 1 1 84 84 LEU H H 1 9.298 0.003 . 1 . . . . 108 LEU H . 18993 1 395 . 1 1 84 84 LEU C C 13 174.512 0.001 . 1 . . . . 108 LEU C . 18993 1 396 . 1 1 84 84 LEU CA C 13 53.361 0.017 . 1 . . . . 108 LEU CA . 18993 1 397 . 1 1 84 84 LEU CB C 13 47.508 0.012 . 1 . . . . 108 LEU CB . 18993 1 398 . 1 1 84 84 LEU N N 15 127.479 0.047 . 1 . . . . 108 LEU N . 18993 1 399 . 1 1 85 85 LYS H H 1 9.311 0.003 . 1 . . . . 109 LYS H . 18993 1 400 . 1 1 85 85 LYS C C 13 174.373 0.000 . 1 . . . . 109 LYS C . 18993 1 401 . 1 1 85 85 LYS CA C 13 54.439 0.06 . 1 . . . . 109 LYS CA . 18993 1 402 . 1 1 85 85 LYS CB C 13 36.753 0.037 . 1 . . . . 109 LYS CB . 18993 1 403 . 1 1 85 85 LYS N N 15 123.454 0.028 . 1 . . . . 109 LYS N . 18993 1 404 . 1 1 86 86 GLN H H 1 9.281 0.002 . 1 . . . . 110 GLN H . 18993 1 405 . 1 1 86 86 GLN C C 13 174.54 0.062 . 1 . . . . 110 GLN C . 18993 1 406 . 1 1 86 86 GLN CA C 13 54.159 0.037 . 1 . . . . 110 GLN CA . 18993 1 407 . 1 1 86 86 GLN CB C 13 31.854 0.000 . 1 . . . . 110 GLN CB . 18993 1 408 . 1 1 86 86 GLN N N 15 126.37 0.03 . 1 . . . . 110 GLN N . 18993 1 409 . 1 1 87 87 LYS H H 1 8.73 0.003 . 1 . . . . 111 LYS H . 18993 1 410 . 1 1 87 87 LYS C C 13 175.396 0.013 . 1 . . . . 111 LYS C . 18993 1 411 . 1 1 87 87 LYS CA C 13 56.026 0.007 . 1 . . . . 111 LYS CA . 18993 1 412 . 1 1 87 87 LYS CB C 13 31.851 0.000 . 1 . . . . 111 LYS CB . 18993 1 413 . 1 1 87 87 LYS N N 15 129.818 0.038 . 1 . . . . 111 LYS N . 18993 1 414 . 1 1 88 88 VAL H H 1 7.838 0.003 . 1 . . . . 112 VAL H . 18993 1 415 . 1 1 88 88 VAL C C 13 176.048 0.004 . 1 . . . . 112 VAL C . 18993 1 416 . 1 1 88 88 VAL CA C 13 64.573 0.045 . 1 . . . . 112 VAL CA . 18993 1 417 . 1 1 88 88 VAL CB C 13 32.276 0.001 . 1 . . . . 112 VAL CB . 18993 1 418 . 1 1 88 88 VAL N N 15 129.064 0.021 . 1 . . . . 112 VAL N . 18993 1 419 . 1 1 89 89 SER H H 1 8.359 0.003 . 1 . . . . 113 SER H . 18993 1 420 . 1 1 89 89 SER C C 13 173.876 0.016 . 1 . . . . 113 SER C . 18993 1 421 . 1 1 89 89 SER CA C 13 56.406 0.038 . 1 . . . . 113 SER CA . 18993 1 422 . 1 1 89 89 SER CB C 13 65.715 0.004 . 1 . . . . 113 SER CB . 18993 1 423 . 1 1 89 89 SER N N 15 113.381 0.013 . 1 . . . . 113 SER N . 18993 1 424 . 1 1 90 90 ASP H H 1 8.704 0.005 . 1 . . . . 114 ASP H . 18993 1 425 . 1 1 90 90 ASP C C 13 176.176 0.002 . 1 . . . . 114 ASP C . 18993 1 426 . 1 1 90 90 ASP CA C 13 57.37 0.107 . 1 . . . . 114 ASP CA . 18993 1 427 . 1 1 90 90 ASP CB C 13 40.3 0.019 . 1 . . . . 114 ASP CB . 18993 1 428 . 1 1 90 90 ASP N N 15 118.199 0.059 . 1 . . . . 114 ASP N . 18993 1 429 . 1 1 91 91 ASP H H 1 7.868 0.003 . 1 . . . . 115 ASP H . 18993 1 430 . 1 1 91 91 ASP C C 13 175.207 0.005 . 1 . . . . 115 ASP C . 18993 1 431 . 1 1 91 91 ASP CA C 13 54.546 0.076 . 1 . . . . 115 ASP CA . 18993 1 432 . 1 1 91 91 ASP CB C 13 43.176 0.032 . 1 . . . . 115 ASP CB . 18993 1 433 . 1 1 91 91 ASP N N 15 114.207 0.012 . 1 . . . . 115 ASP N . 18993 1 434 . 1 1 92 92 ILE H H 1 7.037 0.003 . 1 . . . . 116 ILE H . 18993 1 435 . 1 1 92 92 ILE C C 13 173.614 0.011 . 1 . . . . 116 ILE C . 18993 1 436 . 1 1 92 92 ILE CA C 13 61.23 0.026 . 1 . . . . 116 ILE CA . 18993 1 437 . 1 1 92 92 ILE CB C 13 40.042 0.016 . 1 . . . . 116 ILE CB . 18993 1 438 . 1 1 92 92 ILE N N 15 120.412 0.014 . 1 . . . . 116 ILE N . 18993 1 439 . 1 1 93 93 THR H H 1 8.518 0.003 . 1 . . . . 117 THR H . 18993 1 440 . 1 1 93 93 THR C C 13 172.872 0.011 . 1 . . . . 117 THR C . 18993 1 441 . 1 1 93 93 THR CA C 13 61.529 0.055 . 1 . . . . 117 THR CA . 18993 1 442 . 1 1 93 93 THR CB C 13 71.813 0.03 . 1 . . . . 117 THR CB . 18993 1 443 . 1 1 93 93 THR N N 15 125.914 0.012 . 1 . . . . 117 THR N . 18993 1 444 . 1 1 94 94 TYR H H 1 8.913 0.004 . 1 . . . . 118 TYR H . 18993 1 445 . 1 1 94 94 TYR C C 13 176.115 0.004 . 1 . . . . 118 TYR C . 18993 1 446 . 1 1 94 94 TYR CA C 13 52.93 0.072 . 1 . . . . 118 TYR CA . 18993 1 447 . 1 1 94 94 TYR CB C 13 42.305 0.06 . 1 . . . . 118 TYR CB . 18993 1 448 . 1 1 94 94 TYR N N 15 124.015 0.028 . 1 . . . . 118 TYR N . 18993 1 449 . 1 1 95 95 VAL H H 1 9.101 0.003 . 1 . . . . 119 VAL H . 18993 1 450 . 1 1 95 95 VAL C C 13 175.307 0.06 . 1 . . . . 119 VAL C . 18993 1 451 . 1 1 95 95 VAL CA C 13 58.74 0.089 . 1 . . . . 119 VAL CA . 18993 1 452 . 1 1 95 95 VAL CB C 13 36.717 0.033 . 1 . . . . 119 VAL CB . 18993 1 453 . 1 1 95 95 VAL N N 15 111.809 0.022 . 1 . . . . 119 VAL N . 18993 1 454 . 1 1 96 96 ALA H H 1 8.452 0.001 . 1 . . . . 120 ALA H . 18993 1 455 . 1 1 96 96 ALA C C 13 176.939 0.01 . 1 . . . . 120 ALA C . 18993 1 456 . 1 1 96 96 ALA CA C 13 51.818 0.016 . 1 . . . . 120 ALA CA . 18993 1 457 . 1 1 96 96 ALA CB C 13 27.11 0.024 . 1 . . . . 120 ALA CB . 18993 1 458 . 1 1 96 96 ALA N N 15 118.452 0.024 . 1 . . . . 120 ALA N . 18993 1 459 . 1 1 97 97 THR H H 1 7.38 0.003 . 1 . . . . 121 THR H . 18993 1 460 . 1 1 97 97 THR C C 13 175.093 0.000 . 1 . . . . 121 THR C . 18993 1 461 . 1 1 97 97 THR CA C 13 59.042 0.006 . 1 . . . . 121 THR CA . 18993 1 462 . 1 1 97 97 THR CB C 13 73.938 0.011 . 1 . . . . 121 THR CB . 18993 1 463 . 1 1 97 97 THR N N 15 105.362 0.015 . 1 . . . . 121 THR N . 18993 1 464 . 1 1 98 98 ALA H H 1 8.531 0.002 . 1 . . . . 122 ALA H . 18993 1 465 . 1 1 98 98 ALA C C 13 176.458 0.000 . 1 . . . . 122 ALA C . 18993 1 466 . 1 1 98 98 ALA CA C 13 52.378 0.088 . 1 . . . . 122 ALA CA . 18993 1 467 . 1 1 98 98 ALA CB C 13 24.071 0.007 . 1 . . . . 122 ALA CB . 18993 1 468 . 1 1 98 98 ALA N N 15 119.04 0.02 . 1 . . . . 122 ALA N . 18993 1 469 . 1 1 99 99 THR H H 1 8.005 0.004 . 1 . . . . 123 THR H . 18993 1 470 . 1 1 99 99 THR C C 13 173.702 0.006 . 1 . . . . 123 THR C . 18993 1 471 . 1 1 99 99 THR CA C 13 64.02 0.062 . 1 . . . . 123 THR CA . 18993 1 472 . 1 1 99 99 THR CB C 13 70.103 0.03 . 1 . . . . 123 THR CB . 18993 1 473 . 1 1 99 99 THR N N 15 116.622 0.024 . 1 . . . . 123 THR N . 18993 1 474 . 1 1 100 100 LEU H H 1 8.538 0.004 . 1 . . . . 124 LEU H . 18993 1 475 . 1 1 100 100 LEU C C 13 172.158 0.000 . 1 . . . . 124 LEU C . 18993 1 476 . 1 1 100 100 LEU CA C 13 50.312 0.089 . 1 . . . . 124 LEU CA . 18993 1 477 . 1 1 100 100 LEU CB C 13 39.46 0.000 . 1 . . . . 124 LEU CB . 18993 1 478 . 1 1 100 100 LEU N N 15 126.923 0.051 . 1 . . . . 124 LEU N . 18993 1 479 . 1 1 101 101 PRO C C 13 178.646 0.000 . 1 . . . . 125 PRO C . 18993 1 480 . 1 1 101 101 PRO CA C 13 62.862 0.029 . 1 . . . . 125 PRO CA . 18993 1 481 . 1 1 101 101 PRO CB C 13 31.781 0.000 . 1 . . . . 125 PRO CB . 18993 1 482 . 1 1 102 102 ASN H H 1 9.021 0.003 . 1 . . . . 126 ASN H . 18993 1 483 . 1 1 102 102 ASN C C 13 171.31 0.019 . 1 . . . . 126 ASN C . 18993 1 484 . 1 1 102 102 ASN CA C 13 53.512 0.026 . 1 . . . . 126 ASN CA . 18993 1 485 . 1 1 102 102 ASN CB C 13 43.986 0.01 . 1 . . . . 126 ASN CB . 18993 1 486 . 1 1 102 102 ASN N N 15 121.292 0.015 . 1 . . . . 126 ASN N . 18993 1 487 . 1 1 103 103 TYR H H 1 8.572 0.003 . 1 . . . . 127 TYR H . 18993 1 488 . 1 1 103 103 TYR C C 13 174.861 0.004 . 1 . . . . 127 TYR C . 18993 1 489 . 1 1 103 103 TYR CA C 13 56.359 0.046 . 1 . . . . 127 TYR CA . 18993 1 490 . 1 1 103 103 TYR CB C 13 42.008 0.099 . 1 . . . . 127 TYR CB . 18993 1 491 . 1 1 103 103 TYR N N 15 119.855 0.018 . 1 . . . . 127 TYR N . 18993 1 492 . 1 1 104 104 CYS H H 1 8.529 0.003 . 1 . . . . 128 CYS H . 18993 1 493 . 1 1 104 104 CYS C C 13 172.313 0.016 . 1 . . . . 128 CYS C . 18993 1 494 . 1 1 104 104 CYS CA C 13 55.109 0.06 . 1 . . . . 128 CYS CA . 18993 1 495 . 1 1 104 104 CYS CB C 13 46.435 0.018 . 1 . . . . 128 CYS CB . 18993 1 496 . 1 1 104 104 CYS N N 15 124.657 0.033 . 1 . . . . 128 CYS N . 18993 1 497 . 1 1 105 105 ARG H H 1 9.088 0.003 . 1 . . . . 129 ARG H . 18993 1 498 . 1 1 105 105 ARG C C 13 174.509 0.001 . 1 . . . . 129 ARG C . 18993 1 499 . 1 1 105 105 ARG CA C 13 53.536 0.036 . 1 . . . . 129 ARG CA . 18993 1 500 . 1 1 105 105 ARG CB C 13 33.612 0.066 . 1 . . . . 129 ARG CB . 18993 1 501 . 1 1 105 105 ARG N N 15 121.143 0.017 . 1 . . . . 129 ARG N . 18993 1 502 . 1 1 106 106 ALA H H 1 8.61 0.003 . 1 . . . . 130 ALA H . 18993 1 503 . 1 1 106 106 ALA C C 13 179.201 0.033 . 1 . . . . 130 ALA C . 18993 1 504 . 1 1 106 106 ALA CA C 13 53.245 0.047 . 1 . . . . 130 ALA CA . 18993 1 505 . 1 1 106 106 ALA CB C 13 18.341 0.011 . 1 . . . . 130 ALA CB . 18993 1 506 . 1 1 106 106 ALA N N 15 124.862 0.018 . 1 . . . . 130 ALA N . 18993 1 507 . 1 1 107 107 GLY H H 1 8.56 0.003 . 1 . . . . 131 GLY H . 18993 1 508 . 1 1 107 107 GLY C C 13 175.202 0.008 . 1 . . . . 131 GLY C . 18993 1 509 . 1 1 107 107 GLY CA C 13 45.35 0.017 . 1 . . . . 131 GLY CA . 18993 1 510 . 1 1 107 107 GLY N N 15 109.972 0.01 . 1 . . . . 131 GLY N . 18993 1 511 . 1 1 108 108 GLY H H 1 8.304 0.003 . 1 . . . . 132 GLY H . 18993 1 512 . 1 1 108 108 GLY C C 13 175.162 0.009 . 1 . . . . 132 GLY C . 18993 1 513 . 1 1 108 108 GLY CA C 13 45.505 0.044 . 1 . . . . 132 GLY CA . 18993 1 514 . 1 1 108 108 GLY N N 15 106.679 0.016 . 1 . . . . 132 GLY N . 18993 1 515 . 1 1 109 109 ASN H H 1 9.406 0.002 . 1 . . . . 133 ASN H . 18993 1 516 . 1 1 109 109 ASN C C 13 174.768 0.003 . 1 . . . . 133 ASN C . 18993 1 517 . 1 1 109 109 ASN CA C 13 52.624 0.009 . 1 . . . . 133 ASN CA . 18993 1 518 . 1 1 109 109 ASN CB C 13 38.149 0.005 . 1 . . . . 133 ASN CB . 18993 1 519 . 1 1 109 109 ASN N N 15 121.554 0.009 . 1 . . . . 133 ASN N . 18993 1 520 . 1 1 110 110 GLY H H 1 7.563 0.002 . 1 . . . . 134 GLY H . 18993 1 521 . 1 1 110 110 GLY C C 13 172.682 0.000 . 1 . . . . 134 GLY C . 18993 1 522 . 1 1 110 110 GLY CA C 13 44.676 0.073 . 1 . . . . 134 GLY CA . 18993 1 523 . 1 1 110 110 GLY N N 15 108.23 0.012 . 1 . . . . 134 GLY N . 18993 1 524 . 1 1 111 111 PRO C C 13 177.587 0.000 . 1 . . . . 135 PRO C . 18993 1 525 . 1 1 111 111 PRO CA C 13 64.7 0.041 . 1 . . . . 135 PRO CA . 18993 1 526 . 1 1 112 112 LYS H H 1 8.406 0.002 . 1 . . . . 136 LYS H . 18993 1 527 . 1 1 112 112 LYS C C 13 172.126 0.008 . 1 . . . . 136 LYS C . 18993 1 528 . 1 1 112 112 LYS CA C 13 54.722 0.046 . 1 . . . . 136 LYS CA . 18993 1 529 . 1 1 112 112 LYS CB C 13 32.619 0.07 . 1 . . . . 136 LYS CB . 18993 1 530 . 1 1 112 112 LYS N N 15 118.137 0.006 . 1 . . . . 136 LYS N . 18993 1 531 . 1 1 113 113 ASP H H 1 6.404 0.002 . 1 . . . . 137 ASP H . 18993 1 532 . 1 1 113 113 ASP C C 13 177.519 0.011 . 1 . . . . 137 ASP C . 18993 1 533 . 1 1 113 113 ASP CA C 13 53.663 0.056 . 1 . . . . 137 ASP CA . 18993 1 534 . 1 1 113 113 ASP CB C 13 43.479 0.000 . 1 . . . . 137 ASP CB . 18993 1 535 . 1 1 113 113 ASP N N 15 116.769 0.014 . 1 . . . . 137 ASP N . 18993 1 536 . 1 1 114 114 PHE H H 1 8.743 0.003 . 1 . . . . 138 PHE H . 18993 1 537 . 1 1 114 114 PHE C C 13 174.054 0.016 . 1 . . . . 138 PHE C . 18993 1 538 . 1 1 114 114 PHE CA C 13 56.62 0.051 . 1 . . . . 138 PHE CA . 18993 1 539 . 1 1 114 114 PHE CB C 13 43.486 0.015 . 1 . . . . 138 PHE CB . 18993 1 540 . 1 1 114 114 PHE N N 15 126.825 0.012 . 1 . . . . 138 PHE N . 18993 1 541 . 1 1 115 115 VAL H H 1 9.149 0.002 . 1 . . . . 139 VAL H . 18993 1 542 . 1 1 115 115 VAL C C 13 175.066 0.009 . 1 . . . . 139 VAL C . 18993 1 543 . 1 1 115 115 VAL CA C 13 61.247 0.034 . 1 . . . . 139 VAL CA . 18993 1 544 . 1 1 115 115 VAL CB C 13 34.118 0.034 . 1 . . . . 139 VAL CB . 18993 1 545 . 1 1 115 115 VAL N N 15 120.873 0.019 . 1 . . . . 139 VAL N . 18993 1 546 . 1 1 116 116 CYS H H 1 9.282 0.003 . 1 . . . . 140 CYS H . 18993 1 547 . 1 1 116 116 CYS C C 13 173.053 0.000 . 1 . . . . 140 CYS C . 18993 1 548 . 1 1 116 116 CYS CA C 13 54.9 0.014 . 1 . . . . 140 CYS CA . 18993 1 549 . 1 1 116 116 CYS CB C 13 47.059 0.045 . 1 . . . . 140 CYS CB . 18993 1 550 . 1 1 116 116 CYS N N 15 127.749 0.067 . 1 . . . . 140 CYS N . 18993 1 551 . 1 1 117 117 GLN H H 1 8.522 0.003 . 1 . . . . 141 GLN H . 18993 1 552 . 1 1 117 117 GLN C C 13 176.482 0.000 . 1 . . . . 141 GLN C . 18993 1 553 . 1 1 117 117 GLN CA C 13 53.968 0.075 . 1 . . . . 141 GLN CA . 18993 1 554 . 1 1 117 117 GLN CB C 13 34.158 0.019 . 1 . . . . 141 GLN CB . 18993 1 555 . 1 1 117 117 GLN N N 15 119.512 0.011 . 1 . . . . 141 GLN N . 18993 1 556 . 1 1 118 118 GLY H H 1 9.193 0.003 . 1 . . . . 142 GLY H . 18993 1 557 . 1 1 118 118 GLY C C 13 175.043 0.007 . 1 . . . . 142 GLY C . 18993 1 558 . 1 1 118 118 GLY CA C 13 46.042 0.01 . 1 . . . . 142 GLY CA . 18993 1 559 . 1 1 118 118 GLY N N 15 110.756 0.025 . 1 . . . . 142 GLY N . 18993 1 560 . 1 1 119 119 VAL H H 1 7.966 0.004 . 1 . . . . 143 VAL H . 18993 1 561 . 1 1 119 119 VAL C C 13 174.808 0.001 . 1 . . . . 143 VAL C . 18993 1 562 . 1 1 119 119 VAL CA C 13 60.582 0.017 . 1 . . . . 143 VAL CA . 18993 1 563 . 1 1 119 119 VAL CB C 13 32.527 0.023 . 1 . . . . 143 VAL CB . 18993 1 564 . 1 1 119 119 VAL N N 15 114.738 0.014 . 1 . . . . 143 VAL N . 18993 1 565 . 1 1 120 120 ALA H H 1 7.327 0.003 . 1 . . . . 144 ALA H . 18993 1 566 . 1 1 120 120 ALA C C 13 175 0.022 . 1 . . . . 144 ALA C . 18993 1 567 . 1 1 120 120 ALA CA C 13 51.713 0.011 . 1 . . . . 144 ALA CA . 18993 1 568 . 1 1 120 120 ALA CB C 13 22.717 0.012 . 1 . . . . 144 ALA CB . 18993 1 569 . 1 1 120 120 ALA N N 15 122.123 0.011 . 1 . . . . 144 ALA N . 18993 1 570 . 1 1 121 121 ASP H H 1 8.27 0.003 . 1 . . . . 145 ASP H . 18993 1 571 . 1 1 121 121 ASP C C 13 173.492 0.012 . 1 . . . . 145 ASP C . 18993 1 572 . 1 1 121 121 ASP CA C 13 54.03 0.078 . 1 . . . . 145 ASP CA . 18993 1 573 . 1 1 121 121 ASP CB C 13 41.848 0.076 . 1 . . . . 145 ASP CB . 18993 1 574 . 1 1 121 121 ASP N N 15 120.905 0.009 . 1 . . . . 145 ASP N . 18993 1 575 . 1 1 122 122 ALA H H 1 8.504 0.003 . 1 . . . . 146 ALA H . 18993 1 576 . 1 1 122 122 ALA C C 13 174.802 0.015 . 1 . . . . 146 ALA C . 18993 1 577 . 1 1 122 122 ALA CA C 13 50.454 0.034 . 1 . . . . 146 ALA CA . 18993 1 578 . 1 1 122 122 ALA CB C 13 23.318 0.038 . 1 . . . . 146 ALA CB . 18993 1 579 . 1 1 122 122 ALA N N 15 119.508 0.023 . 1 . . . . 146 ALA N . 18993 1 580 . 1 1 123 123 TYR H H 1 9.03 0.002 . 1 . . . . 147 TYR H . 18993 1 581 . 1 1 123 123 TYR C C 13 176.232 0.002 . 1 . . . . 147 TYR C . 18993 1 582 . 1 1 123 123 TYR CA C 13 57.529 0.083 . 1 . . . . 147 TYR CA . 18993 1 583 . 1 1 123 123 TYR CB C 13 41.379 0.000 . 1 . . . . 147 TYR CB . 18993 1 584 . 1 1 123 123 TYR N N 15 119.21 0.018 . 1 . . . . 147 TYR N . 18993 1 585 . 1 1 124 124 ILE H H 1 9.096 0.005 . 1 . . . . 148 ILE H . 18993 1 586 . 1 1 124 124 ILE C C 13 174.159 0.005 . 1 . . . . 148 ILE C . 18993 1 587 . 1 1 124 124 ILE CA C 13 58.08 0.017 . 1 . . . . 148 ILE CA . 18993 1 588 . 1 1 124 124 ILE CB C 13 41.138 0.042 . 1 . . . . 148 ILE CB . 18993 1 589 . 1 1 124 124 ILE N N 15 115.819 0.026 . 1 . . . . 148 ILE N . 18993 1 590 . 1 1 125 125 THR H H 1 8.594 0.003 . 1 . . . . 149 THR H . 18993 1 591 . 1 1 125 125 THR C C 13 173.667 0.017 . 1 . . . . 149 THR C . 18993 1 592 . 1 1 125 125 THR CA C 13 61.683 0.048 . 1 . . . . 149 THR CA . 18993 1 593 . 1 1 125 125 THR CB C 13 70.761 0.015 . 1 . . . . 149 THR CB . 18993 1 594 . 1 1 125 125 THR N N 15 116.354 0.022 . 1 . . . . 149 THR N . 18993 1 595 . 1 1 126 126 LEU H H 1 8.492 0.003 . 1 . . . . 150 LEU H . 18993 1 596 . 1 1 126 126 LEU C C 13 175.425 0.006 . 1 . . . . 150 LEU C . 18993 1 597 . 1 1 126 126 LEU CA C 13 54.415 0.043 . 1 . . . . 150 LEU CA . 18993 1 598 . 1 1 126 126 LEU CB C 13 42.201 0.015 . 1 . . . . 150 LEU CB . 18993 1 599 . 1 1 126 126 LEU N N 15 130.104 0.019 . 1 . . . . 150 LEU N . 18993 1 600 . 1 1 127 127 VAL H H 1 8.929 0.002 . 1 . . . . 151 VAL H . 18993 1 601 . 1 1 127 127 VAL C C 13 174.364 0.006 . 1 . . . . 151 VAL C . 18993 1 602 . 1 1 127 127 VAL CA C 13 61.526 0.06 . 1 . . . . 151 VAL CA . 18993 1 603 . 1 1 127 127 VAL CB C 13 35.194 0.009 . 1 . . . . 151 VAL CB . 18993 1 604 . 1 1 127 127 VAL N N 15 123.133 0.057 . 1 . . . . 151 VAL N . 18993 1 605 . 1 1 128 128 THR H H 1 9.126 0.004 . 1 . . . . 152 THR H . 18993 1 606 . 1 1 128 128 THR C C 13 173.52 0.000 . 1 . . . . 152 THR C . 18993 1 607 . 1 1 128 128 THR CA C 13 65.247 0.076 . 1 . . . . 152 THR CA . 18993 1 608 . 1 1 128 128 THR CB C 13 67.96 0.011 . 1 . . . . 152 THR CB . 18993 1 609 . 1 1 128 128 THR N N 15 124.11 0.044 . 1 . . . . 152 THR N . 18993 1 610 . 1 1 129 129 LEU H H 1 8.711 0.004 . 1 . . . . 153 LEU H . 18993 1 611 . 1 1 129 129 LEU C C 13 174.072 0.000 . 1 . . . . 153 LEU C . 18993 1 612 . 1 1 129 129 LEU CA C 13 51.886 0.021 . 1 . . . . 153 LEU CA . 18993 1 613 . 1 1 129 129 LEU CB C 13 43.875 0.000 . 1 . . . . 153 LEU CB . 18993 1 614 . 1 1 129 129 LEU N N 15 129.532 0.021 . 1 . . . . 153 LEU N . 18993 1 615 . 1 1 130 130 PRO C C 13 176.798 0.000 . 1 . . . . 154 PRO C . 18993 1 616 . 1 1 130 130 PRO CA C 13 63.073 0.022 . 1 . . . . 154 PRO CA . 18993 1 617 . 1 1 130 130 PRO CB C 13 32.946 0.000 . 1 . . . . 154 PRO CB . 18993 1 618 . 1 1 131 131 LYS H H 1 8.544 0.002 . 1 . . . . 155 LYS H . 18993 1 619 . 1 1 131 131 LYS C C 13 177.028 0.03 . 1 . . . . 155 LYS C . 18993 1 620 . 1 1 131 131 LYS CA C 13 56.991 0.055 . 1 . . . . 155 LYS CA . 18993 1 621 . 1 1 131 131 LYS CB C 13 33.046 0.000 . 1 . . . . 155 LYS CB . 18993 1 622 . 1 1 131 131 LYS N N 15 123.357 0.013 . 1 . . . . 155 LYS N . 18993 1 623 . 1 1 132 132 SER H H 1 8.322 0.003 . 1 . . . . 156 SER H . 18993 1 624 . 1 1 132 132 SER C C 13 173.62 0.021 . 1 . . . . 156 SER C . 18993 1 625 . 1 1 132 132 SER CA C 13 58.381 0.039 . 1 . . . . 156 SER CA . 18993 1 626 . 1 1 132 132 SER CB C 13 64.231 0.000 . 1 . . . . 156 SER CB . 18993 1 627 . 1 1 132 132 SER N N 15 117.044 0.008 . 1 . . . . 156 SER N . 18993 1 628 . 1 1 133 133 SER H H 1 8.007 0.003 . 1 . . . . 157 SER H . 18993 1 629 . 1 1 133 133 SER CA C 13 60.234 0.000 . 1 . . . . 157 SER CA . 18993 1 630 . 1 1 133 133 SER CB C 13 64.679 0.000 . 1 . . . . 157 SER CB . 18993 1 631 . 1 1 133 133 SER N N 15 122.978 0.008 . 1 . . . . 157 SER N . 18993 1 stop_ save_