data_19254 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19254 _Entry.Title ; NMR assignments and backbone amide relaxation data (T1-T2) for the complex of the Y48A mutant of the FimH adhesin carbohydrate-binding domain with heptyl-mannose ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-05-22 _Entry.Accession_date 2013-05-22 _Entry.Last_release_date 2013-05-22 _Entry.Original_release_date 2013-05-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Sophie Vanwetswinkel . . . . 19254 2 N. 'Van Nuland' . A. . . 19254 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19254 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . VANWETSWINKELGroup . 19254 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CELL ADHESION' . 19254 NMR . 19254 'bacterial adhesin' . 19254 carbohydrate . 19254 'urinary tract infection' . 19254 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19254 heteronucl_T1_relaxation 1 19254 heteronucl_T2_relaxation 1 19254 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 170 19254 '1H chemical shifts' 188 19254 'T1 relaxation values' 133 19254 'T2 relaxation values' 130 19254 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 . . 2014-03-04 2013-05-22 update author 'update entry citation' 19254 1 . . 2014-02-13 2013-05-22 original author 'original release' 19254 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19066 'FimH adhesin carbohydrate-binding domain' 19254 BMRB 19255 'FimH Y48A mutant' 19254 BMRB 19256 'FimH -heptyl-mannose complex' 19254 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19254 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24476493 _Citation.Full_citation . _Citation.Title ; Study of the Structural and Dynamic Effects in the FimH Adhesin upon alfa-D-Heptyl Mannose Binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume 57 _Citation.Journal_issue 4 _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 1416 _Citation.Page_last 1427 _Citation.Year 2014 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sophie Vanwetswinkel . . . . 19254 1 2 Alexander Volkov . N. . . 19254 1 3 Yann Sterckx . G.J. . . 19254 1 4 Abel Garcia-Pino . . . . 19254 1 5 Lieven Buts . . . . 19254 1 6 Wim Vranken . F. . . 19254 1 7 Julie Bouckaert . . . . 19254 1 8 Rene Roy . . . . 19254 1 9 Lode Wyns . . . . 19254 1 10 Nico 'van Nuland' . A.J. . . 19254 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19254 _Assembly.ID 1 _Assembly.Name 'FimH Y48A mutant - Heptyl-mannose complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _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 'all disulfide bound' _Assembly.Molecular_mass 16904.8881 _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 'FIMH Y48A mutant' 1 $FIMH_Y48A_mutant A . yes native no no . . . 19254 1 2 heptyl-mannose 2 $entity_KGM A . no native no no . . . 19254 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_asym_ID_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_asym_ID_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 FIMH 1 CYS 3 3 SG . 1 FIMH 1 CYS 44 44 SG . FIMH . 3 CYS SG . FIMH . 44 CYS SG 19254 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FIMH_Y48A_mutant _Entity.Sf_category entity _Entity.Sf_framecode FIMH_Y48A_mutant _Entity.Entry_ID 19254 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FIMH_Y48A_mutant _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FACKTANGTAIPIGGGSANV YVNLAPVVNVGQNLVVDLST QIFCHNDAPETITDYVTLQR GSAYGGVLSNFSGTVKYSGS SYPFPTTSETPRVVYNSRTD KPWPVALYLTPVSSAGGVAI KAGSLIAVLILRQTNNYNSD DFQFVWNIYANNDVVVPT ; _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 158 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'FimH carbohydrate-binding domain' _Entity.Mutation Tyr48Ala _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 16904.8881 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 UNP A2IC68_ECOLX . A2IC68 . . . . . . . . . . . . . . 19254 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 . PHE . 19254 1 2 . ALA . 19254 1 3 . CYS . 19254 1 4 . LYS . 19254 1 5 . THR . 19254 1 6 . ALA . 19254 1 7 . ASN . 19254 1 8 . GLY . 19254 1 9 . THR . 19254 1 10 . ALA . 19254 1 11 . ILE . 19254 1 12 . PRO . 19254 1 13 . ILE . 19254 1 14 . GLY . 19254 1 15 . GLY . 19254 1 16 . GLY . 19254 1 17 . SER . 19254 1 18 . ALA . 19254 1 19 . ASN . 19254 1 20 . VAL . 19254 1 21 . TYR . 19254 1 22 . VAL . 19254 1 23 . ASN . 19254 1 24 . LEU . 19254 1 25 . ALA . 19254 1 26 . PRO . 19254 1 27 . VAL . 19254 1 28 . VAL . 19254 1 29 . ASN . 19254 1 30 . VAL . 19254 1 31 . GLY . 19254 1 32 . GLN . 19254 1 33 . ASN . 19254 1 34 . LEU . 19254 1 35 . VAL . 19254 1 36 . VAL . 19254 1 37 . ASP . 19254 1 38 . LEU . 19254 1 39 . SER . 19254 1 40 . THR . 19254 1 41 . GLN . 19254 1 42 . ILE . 19254 1 43 . PHE . 19254 1 44 . CYS . 19254 1 45 . HIS . 19254 1 46 . ASN . 19254 1 47 . ASP . 19254 1 48 . ALA . 19254 1 49 . PRO . 19254 1 50 . GLU . 19254 1 51 . THR . 19254 1 52 . ILE . 19254 1 53 . THR . 19254 1 54 . ASP . 19254 1 55 . TYR . 19254 1 56 . VAL . 19254 1 57 . THR . 19254 1 58 . LEU . 19254 1 59 . GLN . 19254 1 60 . ARG . 19254 1 61 . GLY . 19254 1 62 . SER . 19254 1 63 . ALA . 19254 1 64 . TYR . 19254 1 65 . GLY . 19254 1 66 . GLY . 19254 1 67 . VAL . 19254 1 68 . LEU . 19254 1 69 . SER . 19254 1 70 . ASN . 19254 1 71 . PHE . 19254 1 72 . SER . 19254 1 73 . GLY . 19254 1 74 . THR . 19254 1 75 . VAL . 19254 1 76 . LYS . 19254 1 77 . TYR . 19254 1 78 . SER . 19254 1 79 . GLY . 19254 1 80 . SER . 19254 1 81 . SER . 19254 1 82 . TYR . 19254 1 83 . PRO . 19254 1 84 . PHE . 19254 1 85 . PRO . 19254 1 86 . THR . 19254 1 87 . THR . 19254 1 88 . SER . 19254 1 89 . GLU . 19254 1 90 . THR . 19254 1 91 . PRO . 19254 1 92 . ARG . 19254 1 93 . VAL . 19254 1 94 . VAL . 19254 1 95 . TYR . 19254 1 96 . ASN . 19254 1 97 . SER . 19254 1 98 . ARG . 19254 1 99 . THR . 19254 1 100 . ASP . 19254 1 101 . LYS . 19254 1 102 . PRO . 19254 1 103 . TRP . 19254 1 104 . PRO . 19254 1 105 . VAL . 19254 1 106 . ALA . 19254 1 107 . LEU . 19254 1 108 . TYR . 19254 1 109 . LEU . 19254 1 110 . THR . 19254 1 111 . PRO . 19254 1 112 . VAL . 19254 1 113 . SER . 19254 1 114 . SER . 19254 1 115 . ALA . 19254 1 116 . GLY . 19254 1 117 . GLY . 19254 1 118 . VAL . 19254 1 119 . ALA . 19254 1 120 . ILE . 19254 1 121 . LYS . 19254 1 122 . ALA . 19254 1 123 . GLY . 19254 1 124 . SER . 19254 1 125 . LEU . 19254 1 126 . ILE . 19254 1 127 . ALA . 19254 1 128 . VAL . 19254 1 129 . LEU . 19254 1 130 . ILE . 19254 1 131 . LEU . 19254 1 132 . ARG . 19254 1 133 . GLN . 19254 1 134 . THR . 19254 1 135 . ASN . 19254 1 136 . ASN . 19254 1 137 . TYR . 19254 1 138 . ASN . 19254 1 139 . SER . 19254 1 140 . ASP . 19254 1 141 . ASP . 19254 1 142 . PHE . 19254 1 143 . GLN . 19254 1 144 . PHE . 19254 1 145 . VAL . 19254 1 146 . TRP . 19254 1 147 . ASN . 19254 1 148 . ILE . 19254 1 149 . TYR . 19254 1 150 . ALA . 19254 1 151 . ASN . 19254 1 152 . ASN . 19254 1 153 . ASP . 19254 1 154 . VAL . 19254 1 155 . VAL . 19254 1 156 . VAL . 19254 1 157 . PRO . 19254 1 158 . THR . 19254 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 . PHE 1 1 19254 1 . ALA 2 2 19254 1 . CYS 3 3 19254 1 . LYS 4 4 19254 1 . THR 5 5 19254 1 . ALA 6 6 19254 1 . ASN 7 7 19254 1 . GLY 8 8 19254 1 . THR 9 9 19254 1 . ALA 10 10 19254 1 . ILE 11 11 19254 1 . PRO 12 12 19254 1 . ILE 13 13 19254 1 . GLY 14 14 19254 1 . GLY 15 15 19254 1 . GLY 16 16 19254 1 . SER 17 17 19254 1 . ALA 18 18 19254 1 . ASN 19 19 19254 1 . VAL 20 20 19254 1 . TYR 21 21 19254 1 . VAL 22 22 19254 1 . ASN 23 23 19254 1 . LEU 24 24 19254 1 . ALA 25 25 19254 1 . PRO 26 26 19254 1 . VAL 27 27 19254 1 . VAL 28 28 19254 1 . ASN 29 29 19254 1 . VAL 30 30 19254 1 . GLY 31 31 19254 1 . GLN 32 32 19254 1 . ASN 33 33 19254 1 . LEU 34 34 19254 1 . VAL 35 35 19254 1 . VAL 36 36 19254 1 . ASP 37 37 19254 1 . LEU 38 38 19254 1 . SER 39 39 19254 1 . THR 40 40 19254 1 . GLN 41 41 19254 1 . ILE 42 42 19254 1 . PHE 43 43 19254 1 . CYS 44 44 19254 1 . HIS 45 45 19254 1 . ASN 46 46 19254 1 . ASP 47 47 19254 1 . ALA 48 48 19254 1 . PRO 49 49 19254 1 . GLU 50 50 19254 1 . THR 51 51 19254 1 . ILE 52 52 19254 1 . THR 53 53 19254 1 . ASP 54 54 19254 1 . TYR 55 55 19254 1 . VAL 56 56 19254 1 . THR 57 57 19254 1 . LEU 58 58 19254 1 . GLN 59 59 19254 1 . ARG 60 60 19254 1 . GLY 61 61 19254 1 . SER 62 62 19254 1 . ALA 63 63 19254 1 . TYR 64 64 19254 1 . GLY 65 65 19254 1 . GLY 66 66 19254 1 . VAL 67 67 19254 1 . LEU 68 68 19254 1 . SER 69 69 19254 1 . ASN 70 70 19254 1 . PHE 71 71 19254 1 . SER 72 72 19254 1 . GLY 73 73 19254 1 . THR 74 74 19254 1 . VAL 75 75 19254 1 . LYS 76 76 19254 1 . TYR 77 77 19254 1 . SER 78 78 19254 1 . GLY 79 79 19254 1 . SER 80 80 19254 1 . SER 81 81 19254 1 . TYR 82 82 19254 1 . PRO 83 83 19254 1 . PHE 84 84 19254 1 . PRO 85 85 19254 1 . THR 86 86 19254 1 . THR 87 87 19254 1 . SER 88 88 19254 1 . GLU 89 89 19254 1 . THR 90 90 19254 1 . PRO 91 91 19254 1 . ARG 92 92 19254 1 . VAL 93 93 19254 1 . VAL 94 94 19254 1 . TYR 95 95 19254 1 . ASN 96 96 19254 1 . SER 97 97 19254 1 . ARG 98 98 19254 1 . THR 99 99 19254 1 . ASP 100 100 19254 1 . LYS 101 101 19254 1 . PRO 102 102 19254 1 . TRP 103 103 19254 1 . PRO 104 104 19254 1 . VAL 105 105 19254 1 . ALA 106 106 19254 1 . LEU 107 107 19254 1 . TYR 108 108 19254 1 . LEU 109 109 19254 1 . THR 110 110 19254 1 . PRO 111 111 19254 1 . VAL 112 112 19254 1 . SER 113 113 19254 1 . SER 114 114 19254 1 . ALA 115 115 19254 1 . GLY 116 116 19254 1 . GLY 117 117 19254 1 . VAL 118 118 19254 1 . ALA 119 119 19254 1 . ILE 120 120 19254 1 . LYS 121 121 19254 1 . ALA 122 122 19254 1 . GLY 123 123 19254 1 . SER 124 124 19254 1 . LEU 125 125 19254 1 . ILE 126 126 19254 1 . ALA 127 127 19254 1 . VAL 128 128 19254 1 . LEU 129 129 19254 1 . ILE 130 130 19254 1 . LEU 131 131 19254 1 . ARG 132 132 19254 1 . GLN 133 133 19254 1 . THR 134 134 19254 1 . ASN 135 135 19254 1 . ASN 136 136 19254 1 . TYR 137 137 19254 1 . ASN 138 138 19254 1 . SER 139 139 19254 1 . ASP 140 140 19254 1 . ASP 141 141 19254 1 . PHE 142 142 19254 1 . GLN 143 143 19254 1 . PHE 144 144 19254 1 . VAL 145 145 19254 1 . TRP 146 146 19254 1 . ASN 147 147 19254 1 . ILE 148 148 19254 1 . TYR 149 149 19254 1 . ALA 150 150 19254 1 . ASN 151 151 19254 1 . ASN 152 152 19254 1 . ASP 153 153 19254 1 . VAL 154 154 19254 1 . VAL 155 155 19254 1 . VAL 156 156 19254 1 . PRO 157 157 19254 1 . THR 158 158 19254 1 stop_ save_ save_entity_KGM _Entity.Sf_category entity _Entity.Sf_framecode entity_KGM _Entity.Entry_ID 19254 _Entity.ID 2 _Entity.BMRB_code KGM _Entity.Name 'Heptyl Alpha-D-mannopyrannoside' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 KGM _Entity.Nonpolymer_comp_label $chem_comp_KGM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 278.342 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Heptyl Alpha-D-mannopyrannoside' BMRB 19254 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'Heptyl Alpha-D-mannopyrannoside' BMRB 19254 2 KGM 'Three letter code' 19254 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 KGM $chem_comp_KGM 19254 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19254 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $FIMH_Y48A_mutant . 562 organism . 'Escherichia coli' Enterobacteria . . Bacteria . Escherichia coli J96 . . . . . . . . . . . 'N-TERMINAL LECTIN DOMAIN, RESIDUES 22-179' 19254 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 19254 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $FIMH_Y48A_mutant . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21(DE3) . . . . . pET24a . . . 19254 1 2 2 $entity_KGM . 'chemical synthesis' . . . . . . . . . . . . . . . . 19254 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_KGM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_KGM _Chem_comp.Entry_ID 19254 _Chem_comp.ID KGM _Chem_comp.Provenance PDB _Chem_comp.Name 'Heptyl Alpha-D-mannopyrannoside' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code KGM _Chem_comp.PDB_code KGM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-02-08 _Chem_comp.Modified_date 2014-02-08 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code KGM _Chem_comp.Number_atoms_all 45 _Chem_comp.Number_atoms_nh 19 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C13 H26 O6' _Chem_comp.Formula_weight 278.342 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 4BUQ _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCCCCOC1C(C(C(C(O1)CO)O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 19254 KGM CCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19254 KGM CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.385 19254 KGM CCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.385 19254 KGM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2S,3S,4S,5S,6R)-2-heptoxy-6-(hydroxymethyl)oxane-3,4,5-triol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19254 KGM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 38.894 . 4.560 . 10.227 . 1.250 -3.303 0.669 1 . 19254 KGM C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 38.518 . 5.133 . 11.481 . 2.416 -2.645 0.170 2 . 19254 KGM C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 39.687 . 5.985 . 11.984 . 2.109 -1.163 -0.054 3 . 19254 KGM C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 40.285 . 5.779 . 18.546 . -4.467 0.469 -0.490 4 . 19254 KGM O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 40.831 . 5.120 . 12.107 . 1.832 -0.539 1.202 5 . 19254 KGM C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 40.009 . 7.116 . 11.026 . 3.318 -0.484 -0.703 6 . 19254 KGM O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 38.864 . 8.001 . 10.881 . 3.562 -1.067 -1.984 7 . 19254 KGM C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . 41.191 . 7.875 . 11.586 . 3.026 1.011 -0.868 8 . 19254 KGM O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 41.536 . 8.915 . 10.678 . 4.177 1.666 -1.406 9 . 19254 KGM C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . 42.377 . 6.960 . 11.723 . 2.690 1.608 0.502 10 . 19254 KGM O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 42.693 . 6.466 . 10.436 . 3.822 1.491 1.365 11 . 19254 KGM C1 C1 C1 C1 . C . . S 0 . . . 1 no no . . . . 42.018 . 5.781 . 12.613 . 1.506 0.849 1.105 12 . 19254 KGM O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 41.705 . 6.286 . 13.900 . 0.359 1.011 0.267 13 . 19254 KGM C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 41.400 . 5.283 . 14.887 . -0.857 0.533 0.847 14 . 19254 KGM C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 41.028 . 6.016 . 16.181 . -2.011 0.757 -0.132 15 . 19254 KGM C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 40.663 . 5.008 . 17.271 . -3.312 0.246 0.489 16 . 19254 KGM C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 39.150 . 4.567 . 22.040 . -8.224 -0.329 -0.227 17 . 19254 KGM C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 39.534 . 5.548 . 20.920 . -6.923 0.182 -0.848 18 . 19254 KGM C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 39.918 . 4.780 . 19.649 . -5.768 -0.042 0.131 19 . 19254 KGM H131 H131 H131 H131 . H . . N 0 . . . 0 no no . . . . 38.877 . 5.131 . 22.944 . -8.131 -1.394 -0.012 20 . 19254 KGM H132 H132 H132 H132 . H . . N 0 . . . 0 no no . . . . 38.294 . 3.958 . 21.716 . -8.422 0.212 0.699 21 . 19254 KGM H133 H133 H133 H133 . H . . N 0 . . . 0 no no . . . . 40.004 . 3.910 . 22.261 . -9.047 -0.170 -0.924 22 . 19254 KGM H121 H121 H121 H121 . H . . N 0 . . . 0 no no . . . . 38.678 . 6.204 . 20.703 . -6.725 -0.359 -1.773 23 . 19254 KGM H122 H122 H122 H122 . H . . N 0 . . . 0 no no . . . . 40.389 . 6.157 . 21.248 . -7.016 1.246 -1.062 24 . 19254 KGM H111 H111 H111 H111 . H . . N 0 . . . 0 no no . . . . 40.781 . 4.130 . 19.859 . -5.675 -1.107 0.346 25 . 19254 KGM H112 H112 H112 H112 . H . . N 0 . . . 0 no no . . . . 39.067 . 4.165 . 19.320 . -5.966 0.499 1.056 26 . 19254 KGM H101 H101 H101 H101 . H . . N 0 . . . 0 no no . . . . 39.424 . 6.432 . 18.340 . -4.560 1.534 -0.704 27 . 19254 KGM H102 H102 H102 H102 . H . . N 0 . . . 0 no no . . . . 41.139 . 6.391 . 18.873 . -4.269 -0.072 -1.415 28 . 19254 KGM H91C H91C H91C H91C . H . . N 0 . . . 0 no no . . . . 41.524 . 4.355 . 17.475 . -3.511 0.787 1.414 29 . 19254 KGM H92C H92C H92C H92C . H . . N 0 . . . 0 no no . . . . 39.810 . 4.398 . 16.940 . -3.219 -0.819 0.704 30 . 19254 KGM H81C H81C H81C H81C . H . . N 0 . . . 0 no no . . . . 40.167 . 6.674 . 15.991 . -2.104 1.822 -0.346 31 . 19254 KGM H82C H82C H82C H82C . H . . N 0 . . . 0 no no . . . . 41.884 . 6.620 . 16.516 . -1.813 0.216 -1.057 32 . 19254 KGM H71C H71C H71C H71C . H . . N 0 . . . 0 no no . . . . 42.278 . 4.642 . 15.056 . -0.763 -0.531 1.061 33 . 19254 KGM H72C H72C H72C H72C . H . . N 0 . . . 0 no no . . . . 40.555 . 4.666 . 14.548 . -1.055 1.074 1.772 34 . 19254 KGM H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 42.864 . 5.079 . 12.657 . 1.289 1.242 2.098 35 . 19254 KGM H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 43.225 . 7.509 . 12.159 . 2.428 2.660 0.386 36 . 19254 KGM HA HA HA HA . H . . N 0 . . . 1 no no . . . . 42.920 . 7.191 . 9.865 . 3.680 1.850 2.251 37 . 19254 KGM H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 40.928 . 8.288 . 12.571 . 2.181 1.145 -1.543 38 . 19254 KGM HB HB HB HB . H . . N 0 . . . 1 no no . . . . 40.799 . 9.505 . 10.577 . 4.062 2.617 -1.537 39 . 19254 KGM H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 40.282 . 6.693 . 10.048 . 4.195 -0.617 -0.069 40 . 19254 KGM HC HC HC HC . H . . N 0 . . . 1 no no . . . . 38.129 . 7.513 . 10.529 . 4.316 -0.684 -2.454 41 . 19254 KGM H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 39.424 . 6.408 . 12.965 . 1.243 -1.066 -0.707 42 . 19254 KGM H61C H61C H61C H61C . H . . N 0 . . . 0 no no . . . . 38.300 . 4.334 . 12.205 . 3.226 -2.744 0.893 43 . 19254 KGM H62C H62C H62C H62C . H . . N 0 . . . 0 no no . . . . 37.626 . 5.763 . 11.350 . 2.714 -3.101 -0.774 44 . 19254 KGM H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 38.181 . 4.026 . 9.896 . 1.371 -4.248 0.834 45 . 19254 KGM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C13 C12 no N 1 . 19254 KGM 2 . SING C12 C11 no N 2 . 19254 KGM 3 . SING C11 C10 no N 3 . 19254 KGM 4 . SING C10 C9 no N 4 . 19254 KGM 5 . SING C9 C8 no N 5 . 19254 KGM 6 . SING C8 C7 no N 6 . 19254 KGM 7 . SING C7 O1 no N 7 . 19254 KGM 8 . SING O1 C1 no N 8 . 19254 KGM 9 . SING C1 C2 no N 9 . 19254 KGM 10 . SING C1 O5 no N 10 . 19254 KGM 11 . SING C2 O2 no N 11 . 19254 KGM 12 . SING C2 C3 no N 12 . 19254 KGM 13 . SING C3 O3 no N 13 . 19254 KGM 14 . SING C3 C4 no N 14 . 19254 KGM 15 . SING C4 O4 no N 15 . 19254 KGM 16 . SING C4 C5 no N 16 . 19254 KGM 17 . SING C5 O5 no N 17 . 19254 KGM 18 . SING C5 C6 no N 18 . 19254 KGM 19 . SING C6 O6 no N 19 . 19254 KGM 20 . SING C13 H131 no N 20 . 19254 KGM 21 . SING C13 H132 no N 21 . 19254 KGM 22 . SING C13 H133 no N 22 . 19254 KGM 23 . SING C12 H121 no N 23 . 19254 KGM 24 . SING C12 H122 no N 24 . 19254 KGM 25 . SING C11 H111 no N 25 . 19254 KGM 26 . SING C11 H112 no N 26 . 19254 KGM 27 . SING C10 H101 no N 27 . 19254 KGM 28 . SING C10 H102 no N 28 . 19254 KGM 29 . SING C9 H91C no N 29 . 19254 KGM 30 . SING C9 H92C no N 30 . 19254 KGM 31 . SING C8 H81C no N 31 . 19254 KGM 32 . SING C8 H82C no N 32 . 19254 KGM 33 . SING C7 H71C no N 33 . 19254 KGM 34 . SING C7 H72C no N 34 . 19254 KGM 35 . SING C1 H1 no N 35 . 19254 KGM 36 . SING C2 H2 no N 36 . 19254 KGM 37 . SING O2 HA no N 37 . 19254 KGM 38 . SING C3 H3 no N 38 . 19254 KGM 39 . SING O3 HB no N 39 . 19254 KGM 40 . SING C4 H4 no N 40 . 19254 KGM 41 . SING O4 HC no N 41 . 19254 KGM 42 . SING C5 H5 no N 42 . 19254 KGM 43 . SING C6 H61C no N 43 . 19254 KGM 44 . SING C6 H62C no N 44 . 19254 KGM 45 . SING O6 H6 no N 45 . 19254 KGM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19254 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'FimH_Y48A 0.0011 M, sodium phosphate 0.020000 M, sodium chloride 0.100000 M' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'FIMH Y48A mutant' '[U-100% 15N]' . . 1 $FIMH_Y48A_mutant . . 0.0011 . . M . . . . 19254 1 2 'sodium phosphate' 'natural abundance' . . . . . . 0.02 . . M . . . . 19254 1 3 'sodium chloride' 'natural abundance' . . . . . . 0.1 . . M . . . . 19254 1 4 'heptyl alpha-D-mannopyranoside (heptyl mannose)' 'natural abundance' . . 2 $entity_KGM . . 1.3 . . mM . . . . 19254 1 5 H2O 'natural abundance' . . . . . . 93 . . % . . . . 19254 1 6 D2O 'natural abundance' . . . . . . 7 . . % . . . . 19254 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 19254 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [6.0], temp [298], pressure [1.0], ionStrength [0.0]' 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 'ionic strength' 0.12 . M 19254 1 pH 6.000 . pH 19254 1 pressure 1.000 . atm 19254 1 temperature 298.000 . K 19254 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 19254 _Software.ID 1 _Software.Type . _Software.Name ANALYSIS _Software.Version 2.1 _Software.DOI . _Software.Details . save_ save_nmrPipe_any _Software.Sf_category software _Software.Sf_framecode nmrPipe_any _Software.Entry_ID 19254 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version any _Software.DOI . _Software.Details . save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 19254 _Software.ID 3 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19254 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectrum analysis' 19254 3 'spectrum display' 19254 3 stop_ save_ save_Recoord _Method.Sf_category method _Method.Sf_framecode Recoord _Method.Entry_ID 19254 _Method.ID 1 _Method.Derivation_type . _Method.Details Recoord _Method.Computer_ID . _Method.Computer_label . 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 19254 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Direct-Drive _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 19254 _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 Varian Direct-Drive . 600 . . . 19254 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 19254 _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 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19254 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19254 1 3 '2D 1H-15N HSQC (inverse recovery)' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19254 1 4 '2D 1H-15N HSQC (CPMG)' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19254 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 19254 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 HDO proton . . . . ppm 4.7 internal indirect 1 . . . . . 19254 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 19254 _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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/3zpd/ebi/EBI-55996.csh' _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 '2D 1H-15N HSQC' 1 $sample_1 solution 19254 1 2 '3D 1H-15N NOESY' 1 $sample_1 solution 19254 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.Ambiguity_set_ID _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 ALA H H 1 6.72675 0 . . . . . . . 2 ALA H . 19254 1 2 . 1 1 2 2 ALA N N 15 129.55102 0 . . . . . . . 2 ALA N . 19254 1 3 . 1 1 3 3 CYS H H 1 7.79390 0 . . . . . . . 3 CYS H . 19254 1 4 . 1 1 3 3 CYS N N 15 112.24906 0 . . . . . . . 3 CYS N . 19254 1 5 . 1 1 4 4 LYS H H 1 10.01731 0 . . . . . . . 4 LYS H . 19254 1 6 . 1 1 4 4 LYS N N 15 121.47945 0 . . . . . . . 4 LYS N . 19254 1 7 . 1 1 5 5 THR H H 1 8.80318 0 . . . . . . . 5 THR H . 19254 1 8 . 1 1 5 5 THR N N 15 109.53710 0 . . . . . . . 5 THR N . 19254 1 9 . 1 1 6 6 ALA H H 1 8.66805 0 . . . . . . . 6 ALA H . 19254 1 10 . 1 1 6 6 ALA N N 15 123.49563 0 . . . . . . . 6 ALA N . 19254 1 11 . 1 1 7 7 ASN H H 1 8.12819 0 . . . . . . . 7 ASN H . 19254 1 12 . 1 1 7 7 ASN HD21 H 1 7.09795 0 . . . . . . . 7 ASN HD21 . 19254 1 13 . 1 1 7 7 ASN HD22 H 1 7.83071 0 . . . . . . . 7 ASN HD22 . 19254 1 14 . 1 1 7 7 ASN N N 15 112.91246 0 . . . . . . . 7 ASN N . 19254 1 15 . 1 1 7 7 ASN ND2 N 15 112.49515 0 . . . . . . . 7 ASN ND2 . 19254 1 16 . 1 1 8 8 GLY H H 1 8.08212 0 . . . . . . . 8 GLY H . 19254 1 17 . 1 1 8 8 GLY N N 15 107.78406 0 . . . . . . . 8 GLY N . 19254 1 18 . 1 1 9 9 THR H H 1 7.76840 0 . . . . . . . 9 THR H . 19254 1 19 . 1 1 9 9 THR N N 15 118.29281 0 . . . . . . . 9 THR N . 19254 1 20 . 1 1 10 10 ALA H H 1 8.71829 0 . . . . . . . 10 ALA H . 19254 1 21 . 1 1 10 10 ALA N N 15 127.84147 0 . . . . . . . 10 ALA N . 19254 1 22 . 1 1 11 11 ILE H H 1 8.47735 0 . . . . . . . 11 ILE H . 19254 1 23 . 1 1 11 11 ILE N N 15 120.39858 0 . . . . . . . 11 ILE N . 19254 1 24 . 1 1 13 13 ILE H H 1 7.76242 0 . . . . . . . 13 ILE H . 19254 1 25 . 1 1 13 13 ILE N N 15 116.30523 0 . . . . . . . 13 ILE N . 19254 1 26 . 1 1 14 14 GLY H H 1 8.27253 0 . . . . . . . 14 GLY H . 19254 1 27 . 1 1 14 14 GLY N N 15 116.28567 0 . . . . . . . 14 GLY N . 19254 1 28 . 1 1 15 15 GLY H H 1 7.62580 0 . . . . . . . 15 GLY H . 19254 1 29 . 1 1 15 15 GLY N N 15 108.85820 0 . . . . . . . 15 GLY N . 19254 1 30 . 1 1 16 16 GLY H H 1 7.59343 0 . . . . . . . 16 GLY H . 19254 1 31 . 1 1 16 16 GLY N N 15 104.22186 0 . . . . . . . 16 GLY N . 19254 1 32 . 1 1 17 17 SER H H 1 8.33949 0 . . . . . . . 17 SER H . 19254 1 33 . 1 1 17 17 SER N N 15 115.59443 0 . . . . . . . 17 SER N . 19254 1 34 . 1 1 18 18 ALA H H 1 8.54808 0 . . . . . . . 18 ALA H . 19254 1 35 . 1 1 18 18 ALA N N 15 122.31717 0 . . . . . . . 18 ALA N . 19254 1 36 . 1 1 19 19 ASN H H 1 8.67153 0 . . . . . . . 19 ASN H . 19254 1 37 . 1 1 19 19 ASN HD21 H 1 6.95132 0 . . . . . . . 19 ASN HD21 . 19254 1 38 . 1 1 19 19 ASN HD22 H 1 7.39617 0 . . . . . . . 19 ASN HD22 . 19254 1 39 . 1 1 19 19 ASN N N 15 119.09728 0 . . . . . . . 19 ASN N . 19254 1 40 . 1 1 19 19 ASN ND2 N 15 112.41569 0 . . . . . . . 19 ASN ND2 . 19254 1 41 . 1 1 20 20 VAL H H 1 9.49909 0 . . . . . . . 20 VAL H . 19254 1 42 . 1 1 20 20 VAL N N 15 124.17321 0 . . . . . . . 20 VAL N . 19254 1 43 . 1 1 21 21 TYR H H 1 8.84878 0 . . . . . . . 21 TYR H . 19254 1 44 . 1 1 21 21 TYR N N 15 128.43481 0 . . . . . . . 21 TYR N . 19254 1 45 . 1 1 22 22 VAL H H 1 8.73715 0 . . . . . . . 22 VAL H . 19254 1 46 . 1 1 22 22 VAL N N 15 116.12323 0 . . . . . . . 22 VAL N . 19254 1 47 . 1 1 23 23 ASN H H 1 8.89896 0 . . . . . . . 23 ASN H . 19254 1 48 . 1 1 23 23 ASN HD21 H 1 7.09430 0 . . . . . . . 23 ASN HD21 . 19254 1 49 . 1 1 23 23 ASN HD22 H 1 7.65106 0 . . . . . . . 23 ASN HD22 . 19254 1 50 . 1 1 23 23 ASN N N 15 124.25760 0 . . . . . . . 23 ASN N . 19254 1 51 . 1 1 23 23 ASN ND2 N 15 114.46751 0 . . . . . . . 23 ASN ND2 . 19254 1 52 . 1 1 24 24 LEU H H 1 9.09496 0 . . . . . . . 24 LEU H . 19254 1 53 . 1 1 24 24 LEU N N 15 124.58135 0 . . . . . . . 24 LEU N . 19254 1 54 . 1 1 25 25 ALA H H 1 7.90067 0 . . . . . . . 25 ALA H . 19254 1 55 . 1 1 25 25 ALA N N 15 128.92936 0 . . . . . . . 25 ALA N . 19254 1 56 . 1 1 27 27 VAL H H 1 7.34738 0 . . . . . . . 27 VAL H . 19254 1 57 . 1 1 27 27 VAL N N 15 118.12124 0 . . . . . . . 27 VAL N . 19254 1 58 . 1 1 28 28 VAL H H 1 8.62849 0 . . . . . . . 28 VAL H . 19254 1 59 . 1 1 28 28 VAL N N 15 126.56877 0 . . . . . . . 28 VAL N . 19254 1 60 . 1 1 29 29 ASN H H 1 8.10306 0 . . . . . . . 29 ASN H . 19254 1 61 . 1 1 29 29 ASN HD21 H 1 6.82567 0 . . . . . . . 29 ASN HD21 . 19254 1 62 . 1 1 29 29 ASN HD22 H 1 7.32658 0 . . . . . . . 29 ASN HD22 . 19254 1 63 . 1 1 29 29 ASN N N 15 121.60292 0 . . . . . . . 29 ASN N . 19254 1 64 . 1 1 29 29 ASN ND2 N 15 111.05696 0 . . . . . . . 29 ASN ND2 . 19254 1 65 . 1 1 30 30 VAL H H 1 8.61862 0 . . . . . . . 30 VAL H . 19254 1 66 . 1 1 30 30 VAL N N 15 119.47779 0 . . . . . . . 30 VAL N . 19254 1 67 . 1 1 31 31 GLY H H 1 8.79128 0 . . . . . . . 31 GLY H . 19254 1 68 . 1 1 31 31 GLY N N 15 115.24651 0 . . . . . . . 31 GLY N . 19254 1 69 . 1 1 32 32 GLN H H 1 8.11655 0 . . . . . . . 32 GLN H . 19254 1 70 . 1 1 32 32 GLN HE21 H 1 6.92257 0 . . . . . . . 32 GLN HE21 . 19254 1 71 . 1 1 32 32 GLN HE22 H 1 7.65743 0 . . . . . . . 32 GLN HE22 . 19254 1 72 . 1 1 32 32 GLN N N 15 119.99495 0 . . . . . . . 32 GLN N . 19254 1 73 . 1 1 32 32 GLN NE2 N 15 112.70102 0 . . . . . . . 32 GLN NE2 . 19254 1 74 . 1 1 33 33 ASN H H 1 8.51340 0 . . . . . . . 33 ASN H . 19254 1 75 . 1 1 33 33 ASN HD21 H 1 6.89062 0 . . . . . . . 33 ASN HD21 . 19254 1 76 . 1 1 33 33 ASN HD22 H 1 7.46992 0 . . . . . . . 33 ASN HD22 . 19254 1 77 . 1 1 33 33 ASN N N 15 116.76852 0 . . . . . . . 33 ASN N . 19254 1 78 . 1 1 33 33 ASN ND2 N 15 111.69581 0 . . . . . . . 33 ASN ND2 . 19254 1 79 . 1 1 34 34 LEU H H 1 9.83780 0 . . . . . . . 34 LEU H . 19254 1 80 . 1 1 34 34 LEU N N 15 126.42075 0 . . . . . . . 34 LEU N . 19254 1 81 . 1 1 35 35 VAL H H 1 8.62799 0 . . . . . . . 35 VAL H . 19254 1 82 . 1 1 35 35 VAL N N 15 127.52760 0 . . . . . . . 35 VAL N . 19254 1 83 . 1 1 36 36 VAL H H 1 8.94085 0 . . . . . . . 36 VAL H . 19254 1 84 . 1 1 36 36 VAL N N 15 129.17984 0 . . . . . . . 36 VAL N . 19254 1 85 . 1 1 37 37 ASP H H 1 8.98073 0 . . . . . . . 37 ASP H . 19254 1 86 . 1 1 37 37 ASP N N 15 126.53692 0 . . . . . . . 37 ASP N . 19254 1 87 . 1 1 38 38 LEU H H 1 8.50509 0 . . . . . . . 38 LEU H . 19254 1 88 . 1 1 38 38 LEU N N 15 125.36540 0 . . . . . . . 38 LEU N . 19254 1 89 . 1 1 39 39 SER H H 1 8.71952 0 . . . . . . . 39 SER H . 19254 1 90 . 1 1 39 39 SER N N 15 120.31867 0 . . . . . . . 39 SER N . 19254 1 91 . 1 1 40 40 THR H H 1 6.66159 0 . . . . . . . 40 THR H . 19254 1 92 . 1 1 40 40 THR N N 15 105.60599 0 . . . . . . . 40 THR N . 19254 1 93 . 1 1 41 41 GLN H H 1 7.58530 0 . . . . . . . 41 GLN H . 19254 1 94 . 1 1 41 41 GLN HE21 H 1 6.80809 0 . . . . . . . 41 GLN HE21 . 19254 1 95 . 1 1 41 41 GLN HE22 H 1 7.47859 0 . . . . . . . 41 GLN HE22 . 19254 1 96 . 1 1 41 41 GLN N N 15 117.31673 0 . . . . . . . 41 GLN N . 19254 1 97 . 1 1 41 41 GLN NE2 N 15 112.32923 0 . . . . . . . 41 GLN NE2 . 19254 1 98 . 1 1 42 42 ILE H H 1 7.19861 0 . . . . . . . 42 ILE H . 19254 1 99 . 1 1 42 42 ILE N N 15 118.06001 0 . . . . . . . 42 ILE N . 19254 1 100 . 1 1 43 43 PHE H H 1 8.55566 0 . . . . . . . 43 PHE H . 19254 1 101 . 1 1 43 43 PHE N N 15 123.44902 0 . . . . . . . 43 PHE N . 19254 1 102 . 1 1 44 44 CYS H H 1 9.21756 0 . . . . . . . 44 CYS H . 19254 1 103 . 1 1 44 44 CYS N N 15 118.10247 0 . . . . . . . 44 CYS N . 19254 1 104 . 1 1 45 45 HIS H H 1 7.42411 0 . . . . . . . 45 HIS H . 19254 1 105 . 1 1 45 45 HIS N N 15 112.69739 0 . . . . . . . 45 HIS N . 19254 1 106 . 1 1 46 46 ASN H H 1 7.78523 0 . . . . . . . 46 ASN H . 19254 1 107 . 1 1 46 46 ASN N N 15 118.73702 0 . . . . . . . 46 ASN N . 19254 1 108 . 1 1 47 47 ASP H H 1 9.42453 0 . . . . . . . 47 ASP H . 19254 1 109 . 1 1 47 47 ASP N N 15 123.88724 0 . . . . . . . 47 ASP N . 19254 1 110 . 1 1 48 48 ALA H H 1 9.88928 0 . . . . . . . 48 ALA H . 19254 1 111 . 1 1 48 48 ALA N N 15 124.30316 0 . . . . . . . 48 ALA N . 19254 1 112 . 1 1 50 50 GLU H H 1 9.00215 0 . . . . . . . 50 GLU H . 19254 1 113 . 1 1 50 50 GLU N N 15 118.95185 0 . . . . . . . 50 GLU N . 19254 1 114 . 1 1 51 51 THR H H 1 7.60711 0 . . . . . . . 51 THR H . 19254 1 115 . 1 1 51 51 THR N N 15 106.47418 0 . . . . . . . 51 THR N . 19254 1 116 . 1 1 52 52 ILE H H 1 8.41499 0.00824 . . . . . . . 52 ILE H . 19254 1 117 . 1 1 52 52 ILE N N 15 122.97538 0.00728 . . . . . . . 52 ILE N . 19254 1 118 . 1 1 53 53 THR H H 1 8.46453 0 . . . . . . . 53 THR H . 19254 1 119 . 1 1 53 53 THR N N 15 123.80841 0 . . . . . . . 53 THR N . 19254 1 120 . 1 1 54 54 ASP H H 1 6.84686 0 . . . . . . . 54 ASP H . 19254 1 121 . 1 1 54 54 ASP N N 15 124.37107 0 . . . . . . . 54 ASP N . 19254 1 122 . 1 1 55 55 TYR H H 1 8.64182 0.00338 . . . . . . . 55 TYR H . 19254 1 123 . 1 1 55 55 TYR N N 15 121.25942 0.03680 . . . . . . . 55 TYR N . 19254 1 124 . 1 1 56 56 VAL H H 1 9.25935 0 . . . . . . . 56 VAL H . 19254 1 125 . 1 1 56 56 VAL N N 15 121.47371 0 . . . . . . . 56 VAL N . 19254 1 126 . 1 1 57 57 THR H H 1 9.64564 0 . . . . . . . 57 THR H . 19254 1 127 . 1 1 57 57 THR N N 15 123.65212 0 . . . . . . . 57 THR N . 19254 1 128 . 1 1 58 58 LEU H H 1 7.42380 0 . . . . . . . 58 LEU H . 19254 1 129 . 1 1 58 58 LEU N N 15 120.38492 0 . . . . . . . 58 LEU N . 19254 1 130 . 1 1 59 59 GLN H H 1 9.21656 0 . . . . . . . 59 GLN H . 19254 1 131 . 1 1 59 59 GLN HE21 H 1 6.59354 0 . . . . . . . 59 GLN HE21 . 19254 1 132 . 1 1 59 59 GLN HE22 H 1 7.22308 0 . . . . . . . 59 GLN HE22 . 19254 1 133 . 1 1 59 59 GLN N N 15 130.94001 0 . . . . . . . 59 GLN N . 19254 1 134 . 1 1 59 59 GLN NE2 N 15 108.62127 0 . . . . . . . 59 GLN NE2 . 19254 1 135 . 1 1 60 60 ARG H H 1 7.12996 0 . . . . . . . 60 ARG H . 19254 1 136 . 1 1 60 60 ARG HE H 1 7.13714 0 . . . . . . . 60 ARG HE . 19254 1 137 . 1 1 60 60 ARG N N 15 112.70820 0 . . . . . . . 60 ARG N . 19254 1 138 . 1 1 60 60 ARG NE N 15 84.33444 0 . . . . . . . 60 ARG NE . 19254 1 139 . 1 1 61 61 GLY H H 1 9.31419 0 . . . . . . . 61 GLY H . 19254 1 140 . 1 1 61 61 GLY N N 15 112.70062 0 . . . . . . . 61 GLY N . 19254 1 141 . 1 1 62 62 SER H H 1 9.15504 0 . . . . . . . 62 SER H . 19254 1 142 . 1 1 62 62 SER N N 15 122.31910 0 . . . . . . . 62 SER N . 19254 1 143 . 1 1 63 63 ALA H H 1 8.12545 0 . . . . . . . 63 ALA H . 19254 1 144 . 1 1 63 63 ALA N N 15 125.90309 0 . . . . . . . 63 ALA N . 19254 1 145 . 1 1 64 64 TYR H H 1 7.64045 0 . . . . . . . 64 TYR H . 19254 1 146 . 1 1 64 64 TYR N N 15 116.13553 0 . . . . . . . 64 TYR N . 19254 1 147 . 1 1 65 65 GLY H H 1 8.93962 0 . . . . . . . 65 GLY H . 19254 1 148 . 1 1 65 65 GLY N N 15 108.39936 0 . . . . . . . 65 GLY N . 19254 1 149 . 1 1 66 66 GLY H H 1 9.64479 0 . . . . . . . 66 GLY H . 19254 1 150 . 1 1 66 66 GLY N N 15 114.64713 0 . . . . . . . 66 GLY N . 19254 1 151 . 1 1 67 67 VAL H H 1 7.66892 0 . . . . . . . 67 VAL H . 19254 1 152 . 1 1 67 67 VAL N N 15 119.71390 0 . . . . . . . 67 VAL N . 19254 1 153 . 1 1 68 68 LEU H H 1 6.57313 0 . . . . . . . 68 LEU H . 19254 1 154 . 1 1 68 68 LEU N N 15 118.77115 0 . . . . . . . 68 LEU N . 19254 1 155 . 1 1 69 69 SER H H 1 7.88211 0 . . . . . . . 69 SER H . 19254 1 156 . 1 1 69 69 SER N N 15 109.30434 0 . . . . . . . 69 SER N . 19254 1 157 . 1 1 70 70 ASN H H 1 8.10547 0 . . . . . . . 70 ASN H . 19254 1 158 . 1 1 70 70 ASN HD21 H 1 7.33928 0 . . . . . . . 70 ASN HD21 . 19254 1 159 . 1 1 70 70 ASN HD22 H 1 7.89919 0 . . . . . . . 70 ASN HD22 . 19254 1 160 . 1 1 70 70 ASN N N 15 114.27093 0 . . . . . . . 70 ASN N . 19254 1 161 . 1 1 70 70 ASN ND2 N 15 116.97080 0 . . . . . . . 70 ASN ND2 . 19254 1 162 . 1 1 71 71 PHE H H 1 7.86793 0 . . . . . . . 71 PHE H . 19254 1 163 . 1 1 71 71 PHE N N 15 116.99563 0 . . . . . . . 71 PHE N . 19254 1 164 . 1 1 72 72 SER H H 1 9.19566 0 . . . . . . . 72 SER H . 19254 1 165 . 1 1 72 72 SER N N 15 115.36688 0 . . . . . . . 72 SER N . 19254 1 166 . 1 1 73 73 GLY H H 1 8.93463 0 . . . . . . . 73 GLY H . 19254 1 167 . 1 1 73 73 GLY N N 15 109.68365 0 . . . . . . . 73 GLY N . 19254 1 168 . 1 1 74 74 THR H H 1 8.69480 0 . . . . . . . 74 THR H . 19254 1 169 . 1 1 74 74 THR N N 15 111.86074 0 . . . . . . . 74 THR N . 19254 1 170 . 1 1 75 75 VAL H H 1 9.57498 0 . . . . . . . 75 VAL H . 19254 1 171 . 1 1 75 75 VAL N N 15 119.75318 0 . . . . . . . 75 VAL N . 19254 1 172 . 1 1 76 76 LYS H H 1 9.48374 0 . . . . . . . 76 LYS H . 19254 1 173 . 1 1 76 76 LYS N N 15 128.25656 0 . . . . . . . 76 LYS N . 19254 1 174 . 1 1 77 77 TYR H H 1 9.36052 0 . . . . . . . 77 TYR H . 19254 1 175 . 1 1 77 77 TYR N N 15 125.55995 0 . . . . . . . 77 TYR N . 19254 1 176 . 1 1 78 78 SER H H 1 8.87141 0 . . . . . . . 78 SER H . 19254 1 177 . 1 1 78 78 SER N N 15 125.31728 0 . . . . . . . 78 SER N . 19254 1 178 . 1 1 79 79 GLY H H 1 8.72177 0 . . . . . . . 79 GLY H . 19254 1 179 . 1 1 79 79 GLY N N 15 105.22046 0 . . . . . . . 79 GLY N . 19254 1 180 . 1 1 80 80 SER H H 1 7.50326 0 . . . . . . . 80 SER H . 19254 1 181 . 1 1 80 80 SER N N 15 117.19923 0 . . . . . . . 80 SER N . 19254 1 182 . 1 1 81 81 SER H H 1 8.30643 0 . . . . . . . 81 SER H . 19254 1 183 . 1 1 81 81 SER N N 15 118.02933 0 . . . . . . . 81 SER N . 19254 1 184 . 1 1 82 82 TYR H H 1 9.21535 0 . . . . . . . 82 TYR H . 19254 1 185 . 1 1 82 82 TYR N N 15 123.76452 0 . . . . . . . 82 TYR N . 19254 1 186 . 1 1 84 84 PHE H H 1 7.50369 0 . . . . . . . 84 PHE H . 19254 1 187 . 1 1 84 84 PHE N N 15 119.39808 0 . . . . . . . 84 PHE N . 19254 1 188 . 1 1 86 86 THR H H 1 8.34254 0 . . . . . . . 86 THR H . 19254 1 189 . 1 1 86 86 THR N N 15 113.67125 0 . . . . . . . 86 THR N . 19254 1 190 . 1 1 87 87 THR H H 1 8.77847 0 . . . . . . . 87 THR H . 19254 1 191 . 1 1 87 87 THR N N 15 110.27300 0 . . . . . . . 87 THR N . 19254 1 192 . 1 1 88 88 SER H H 1 7.68867 0 . . . . . . . 88 SER H . 19254 1 193 . 1 1 88 88 SER N N 15 116.25114 0 . . . . . . . 88 SER N . 19254 1 194 . 1 1 89 89 GLU H H 1 8.40548 0 . . . . . . . 89 GLU H . 19254 1 195 . 1 1 89 89 GLU N N 15 124.55261 0 . . . . . . . 89 GLU N . 19254 1 196 . 1 1 90 90 THR H H 1 7.56053 0 . . . . . . . 90 THR H . 19254 1 197 . 1 1 90 90 THR N N 15 116.99307 0 . . . . . . . 90 THR N . 19254 1 198 . 1 1 92 92 ARG H H 1 8.20401 0 . . . . . . . 92 ARG H . 19254 1 199 . 1 1 92 92 ARG HE H 1 6.88276 0 . . . . . . . 92 ARG HE . 19254 1 200 . 1 1 92 92 ARG N N 15 117.52330 0 . . . . . . . 92 ARG N . 19254 1 201 . 1 1 92 92 ARG NE N 15 83.60225 0 . . . . . . . 92 ARG NE . 19254 1 202 . 1 1 93 93 VAL H H 1 9.23568 0 . . . . . . . 93 VAL H . 19254 1 203 . 1 1 93 93 VAL N N 15 121.21695 0 . . . . . . . 93 VAL N . 19254 1 204 . 1 1 94 94 VAL H H 1 8.47735 0 . . . . . . . 94 VAL H . 19254 1 205 . 1 1 94 94 VAL N N 15 125.33790 0 . . . . . . . 94 VAL N . 19254 1 206 . 1 1 95 95 TYR H H 1 9.14305 0 . . . . . . . 95 TYR H . 19254 1 207 . 1 1 95 95 TYR N N 15 126.41740 0 . . . . . . . 95 TYR N . 19254 1 208 . 1 1 96 96 ASN H H 1 9.15367 0 . . . . . . . 96 ASN H . 19254 1 209 . 1 1 96 96 ASN HD21 H 1 6.86182 0 . . . . . . . 96 ASN HD21 . 19254 1 210 . 1 1 96 96 ASN HD22 H 1 7.62100 0 . . . . . . . 96 ASN HD22 . 19254 1 211 . 1 1 96 96 ASN N N 15 124.30448 0 . . . . . . . 96 ASN N . 19254 1 212 . 1 1 96 96 ASN ND2 N 15 110.45875 0 . . . . . . . 96 ASN ND2 . 19254 1 213 . 1 1 97 97 SER H H 1 7.40635 0 . . . . . . . 97 SER H . 19254 1 214 . 1 1 97 97 SER N N 15 109.65279 0 . . . . . . . 97 SER N . 19254 1 215 . 1 1 98 98 ARG H H 1 9.42436 0 . . . . . . . 98 ARG H . 19254 1 216 . 1 1 98 98 ARG N N 15 128.88217 0 . . . . . . . 98 ARG N . 19254 1 217 . 1 1 99 99 THR H H 1 8.31773 0 . . . . . . . 99 THR H . 19254 1 218 . 1 1 99 99 THR N N 15 116.79467 0 . . . . . . . 99 THR N . 19254 1 219 . 1 1 100 100 ASP H H 1 8.46808 0 . . . . . . . 100 ASP H . 19254 1 220 . 1 1 100 100 ASP N N 15 126.17244 0 . . . . . . . 100 ASP N . 19254 1 221 . 1 1 101 101 LYS H H 1 9.39072 0 . . . . . . . 101 LYS H . 19254 1 222 . 1 1 101 101 LYS N N 15 124.70455 0 . . . . . . . 101 LYS N . 19254 1 223 . 1 1 103 103 TRP H H 1 8.32867 0 . . . . . . . 103 TRP H . 19254 1 224 . 1 1 103 103 TRP HE1 H 1 9.04644 0 . . . . . . . 103 TRP HE1 . 19254 1 225 . 1 1 103 103 TRP N N 15 128.39914 0 . . . . . . . 103 TRP N . 19254 1 226 . 1 1 103 103 TRP NE1 N 15 128.07575 0 . . . . . . . 103 TRP NE1 . 19254 1 227 . 1 1 105 105 VAL H H 1 8.09143 0 . . . . . . . 105 VAL H . 19254 1 228 . 1 1 105 105 VAL N N 15 125.75851 0 . . . . . . . 105 VAL N . 19254 1 229 . 1 1 106 106 ALA H H 1 8.36651 0 . . . . . . . 106 ALA H . 19254 1 230 . 1 1 106 106 ALA N N 15 125.91757 0 . . . . . . . 106 ALA N . 19254 1 231 . 1 1 107 107 LEU H H 1 8.64936 0 . . . . . . . 107 LEU H . 19254 1 232 . 1 1 107 107 LEU N N 15 120.14294 0 . . . . . . . 107 LEU N . 19254 1 233 . 1 1 108 108 TYR H H 1 8.95075 0 . . . . . . . 108 TYR H . 19254 1 234 . 1 1 108 108 TYR N N 15 123.33578 0 . . . . . . . 108 TYR N . 19254 1 235 . 1 1 109 109 LEU H H 1 9.01397 0 . . . . . . . 109 LEU H . 19254 1 236 . 1 1 109 109 LEU N N 15 124.96660 0 . . . . . . . 109 LEU N . 19254 1 237 . 1 1 110 110 THR H H 1 9.64406 0 . . . . . . . 110 THR H . 19254 1 238 . 1 1 110 110 THR N N 15 120.40145 0 . . . . . . . 110 THR N . 19254 1 239 . 1 1 112 112 VAL H H 1 8.09132 0 . . . . . . . 112 VAL H . 19254 1 240 . 1 1 112 112 VAL N N 15 118.33551 0 . . . . . . . 112 VAL N . 19254 1 241 . 1 1 113 113 SER H H 1 8.31478 0 . . . . . . . 113 SER H . 19254 1 242 . 1 1 113 113 SER N N 15 114.86049 0 . . . . . . . 113 SER N . 19254 1 243 . 1 1 114 114 SER H H 1 7.73010 0 . . . . . . . 114 SER H . 19254 1 244 . 1 1 114 114 SER N N 15 112.80350 0 . . . . . . . 114 SER N . 19254 1 245 . 1 1 115 115 ALA H H 1 7.73922 0 . . . . . . . 115 ALA H . 19254 1 246 . 1 1 115 115 ALA N N 15 126.06817 0 . . . . . . . 115 ALA N . 19254 1 247 . 1 1 116 116 GLY H H 1 8.11857 0 . . . . . . . 116 GLY H . 19254 1 248 . 1 1 116 116 GLY N N 15 106.52736 0 . . . . . . . 116 GLY N . 19254 1 249 . 1 1 117 117 GLY H H 1 8.64779 0 . . . . . . . 117 GLY H . 19254 1 250 . 1 1 117 117 GLY N N 15 111.76920 0 . . . . . . . 117 GLY N . 19254 1 251 . 1 1 118 118 VAL H H 1 8.62331 0 . . . . . . . 118 VAL H . 19254 1 252 . 1 1 118 118 VAL N N 15 122.61808 0 . . . . . . . 118 VAL N . 19254 1 253 . 1 1 119 119 ALA H H 1 9.10129 0 . . . . . . . 119 ALA H . 19254 1 254 . 1 1 119 119 ALA N N 15 134.67730 0 . . . . . . . 119 ALA N . 19254 1 255 . 1 1 120 120 ILE H H 1 7.62826 0 . . . . . . . 120 ILE H . 19254 1 256 . 1 1 120 120 ILE N N 15 115.64396 0 . . . . . . . 120 ILE N . 19254 1 257 . 1 1 121 121 LYS H H 1 8.41122 0 . . . . . . . 121 LYS H . 19254 1 258 . 1 1 121 121 LYS N N 15 125.64257 0 . . . . . . . 121 LYS N . 19254 1 259 . 1 1 122 122 ALA H H 1 9.83224 0 . . . . . . . 122 ALA H . 19254 1 260 . 1 1 122 122 ALA N N 15 129.02456 0 . . . . . . . 122 ALA N . 19254 1 261 . 1 1 123 123 GLY H H 1 9.05948 0 . . . . . . . 123 GLY H . 19254 1 262 . 1 1 123 123 GLY N N 15 111.86906 0 . . . . . . . 123 GLY N . 19254 1 263 . 1 1 124 124 SER H H 1 8.07658 0 . . . . . . . 124 SER H . 19254 1 264 . 1 1 124 124 SER N N 15 115.03589 0 . . . . . . . 124 SER N . 19254 1 265 . 1 1 125 125 LEU H H 1 8.24843 0 . . . . . . . 125 LEU H . 19254 1 266 . 1 1 125 125 LEU N N 15 123.97913 0 . . . . . . . 125 LEU N . 19254 1 267 . 1 1 126 126 ILE H H 1 9.07937 0 . . . . . . . 126 ILE H . 19254 1 268 . 1 1 126 126 ILE N N 15 119.64020 0 . . . . . . . 126 ILE N . 19254 1 269 . 1 1 127 127 ALA H H 1 7.71383 0 . . . . . . . 127 ALA H . 19254 1 270 . 1 1 127 127 ALA N N 15 120.28178 0 . . . . . . . 127 ALA N . 19254 1 271 . 1 1 128 128 VAL H H 1 8.54795 0 . . . . . . . 128 VAL H . 19254 1 272 . 1 1 128 128 VAL N N 15 119.18673 0 . . . . . . . 128 VAL N . 19254 1 273 . 1 1 129 129 LEU H H 1 9.40483 0 . . . . . . . 129 LEU H . 19254 1 274 . 1 1 129 129 LEU N N 15 128.61097 0 . . . . . . . 129 LEU N . 19254 1 275 . 1 1 130 130 ILE H H 1 9.07419 0 . . . . . . . 130 ILE H . 19254 1 276 . 1 1 130 130 ILE N N 15 121.84137 0 . . . . . . . 130 ILE N . 19254 1 277 . 1 1 131 131 LEU H H 1 9.36227 0 . . . . . . . 131 LEU H . 19254 1 278 . 1 1 131 131 LEU N N 15 134.72223 0 . . . . . . . 131 LEU N . 19254 1 279 . 1 1 132 132 ARG H H 1 9.05250 0 . . . . . . . 132 ARG H . 19254 1 280 . 1 1 132 132 ARG HE H 1 8.57562 0 . . . . . . . 132 ARG HE . 19254 1 281 . 1 1 132 132 ARG N N 15 130.08930 0 . . . . . . . 132 ARG N . 19254 1 282 . 1 1 132 132 ARG NE N 15 86.43386 0 . . . . . . . 132 ARG NE . 19254 1 283 . 1 1 133 133 GLN H H 1 9.46054 0 . . . . . . . 133 GLN H . 19254 1 284 . 1 1 133 133 GLN HE21 H 1 6.07695 0 . . . . . . . 133 GLN HE21 . 19254 1 285 . 1 1 133 133 GLN HE22 H 1 6.96268 0 . . . . . . . 133 GLN HE22 . 19254 1 286 . 1 1 133 133 GLN N N 15 132.87027 0 . . . . . . . 133 GLN N . 19254 1 287 . 1 1 133 133 GLN NE2 N 15 110.23914 0 . . . . . . . 133 GLN NE2 . 19254 1 288 . 1 1 134 134 THR H H 1 8.88185 0 . . . . . . . 134 THR H . 19254 1 289 . 1 1 134 134 THR N N 15 117.90172 0 . . . . . . . 134 THR N . 19254 1 290 . 1 1 135 135 ASN H H 1 9.76333 0 . . . . . . . 135 ASN H . 19254 1 291 . 1 1 135 135 ASN HD21 H 1 7.65051 0 . . . . . . . 135 ASN HD21 . 19254 1 292 . 1 1 135 135 ASN HD22 H 1 7.77677 0 . . . . . . . 135 ASN HD22 . 19254 1 293 . 1 1 135 135 ASN N N 15 117.68470 0 . . . . . . . 135 ASN N . 19254 1 294 . 1 1 135 135 ASN ND2 N 15 116.80679 0 . . . . . . . 135 ASN ND2 . 19254 1 295 . 1 1 136 136 ASN H H 1 8.32100 0 . . . . . . . 136 ASN H . 19254 1 296 . 1 1 136 136 ASN HD21 H 1 7.16831 0 . . . . . . . 136 ASN HD21 . 19254 1 297 . 1 1 136 136 ASN HD22 H 1 7.76391 0 . . . . . . . 136 ASN HD22 . 19254 1 298 . 1 1 136 136 ASN N N 15 115.96942 0 . . . . . . . 136 ASN N . 19254 1 299 . 1 1 136 136 ASN ND2 N 15 112.54330 0 . . . . . . . 136 ASN ND2 . 19254 1 300 . 1 1 137 137 TYR H H 1 9.10843 0.00239 . . . . . . . 137 TYR H . 19254 1 301 . 1 1 137 137 TYR N N 15 123.39985 0.01215 . . . . . . . 137 TYR N . 19254 1 302 . 1 1 138 138 ASN H H 1 9.44239 0 . . . . . . . 138 ASN H . 19254 1 303 . 1 1 138 138 ASN HD21 H 1 6.97154 0 . . . . . . . 138 ASN HD21 . 19254 1 304 . 1 1 138 138 ASN HD22 H 1 7.71952 0 . . . . . . . 138 ASN HD22 . 19254 1 305 . 1 1 138 138 ASN N N 15 121.65048 0 . . . . . . . 138 ASN N . 19254 1 306 . 1 1 138 138 ASN ND2 N 15 111.25276 0 . . . . . . . 138 ASN ND2 . 19254 1 307 . 1 1 139 139 SER H H 1 7.85187 0 . . . . . . . 139 SER H . 19254 1 308 . 1 1 139 139 SER N N 15 111.79638 0 . . . . . . . 139 SER N . 19254 1 309 . 1 1 140 140 ASP H H 1 7.73834 0 . . . . . . . 140 ASP H . 19254 1 310 . 1 1 140 140 ASP N N 15 124.29157 0 . . . . . . . 140 ASP N . 19254 1 311 . 1 1 141 141 ASP H H 1 6.63185 0 . . . . . . . 141 ASP H . 19254 1 312 . 1 1 141 141 ASP N N 15 121.75488 0 . . . . . . . 141 ASP N . 19254 1 313 . 1 1 142 142 PHE H H 1 8.99704 0 . . . . . . . 142 PHE H . 19254 1 314 . 1 1 142 142 PHE N N 15 123.37396 0 . . . . . . . 142 PHE N . 19254 1 315 . 1 1 143 143 GLN H H 1 8.81555 0 . . . . . . . 143 GLN H . 19254 1 316 . 1 1 143 143 GLN HE21 H 1 6.60288 0 . . . . . . . 143 GLN HE21 . 19254 1 317 . 1 1 143 143 GLN HE22 H 1 7.76804 0 . . . . . . . 143 GLN HE22 . 19254 1 318 . 1 1 143 143 GLN N N 15 118.15389 0 . . . . . . . 143 GLN N . 19254 1 319 . 1 1 143 143 GLN NE2 N 15 112.30259 0 . . . . . . . 143 GLN NE2 . 19254 1 320 . 1 1 144 144 PHE H H 1 9.93641 0 . . . . . . . 144 PHE H . 19254 1 321 . 1 1 144 144 PHE N N 15 127.37878 0 . . . . . . . 144 PHE N . 19254 1 322 . 1 1 145 145 VAL H H 1 8.78337 0 . . . . . . . 145 VAL H . 19254 1 323 . 1 1 145 145 VAL N N 15 125.30404 0 . . . . . . . 145 VAL N . 19254 1 324 . 1 1 146 146 TRP H H 1 8.76164 0 . . . . . . . 146 TRP H . 19254 1 325 . 1 1 146 146 TRP HE1 H 1 7.08843 0 . . . . . . . 146 TRP HE1 . 19254 1 326 . 1 1 146 146 TRP N N 15 126.80193 0 . . . . . . . 146 TRP N . 19254 1 327 . 1 1 146 146 TRP NE1 N 15 122.69595 0 . . . . . . . 146 TRP NE1 . 19254 1 328 . 1 1 147 147 ASN H H 1 9.01233 0 . . . . . . . 147 ASN H . 19254 1 329 . 1 1 147 147 ASN HD21 H 1 6.30259 0 . . . . . . . 147 ASN HD21 . 19254 1 330 . 1 1 147 147 ASN HD22 H 1 6.67607 0 . . . . . . . 147 ASN HD22 . 19254 1 331 . 1 1 147 147 ASN N N 15 125.00531 0 . . . . . . . 147 ASN N . 19254 1 332 . 1 1 147 147 ASN ND2 N 15 110.64046 0 . . . . . . . 147 ASN ND2 . 19254 1 333 . 1 1 148 148 ILE H H 1 9.23452 0 . . . . . . . 148 ILE H . 19254 1 334 . 1 1 148 148 ILE N N 15 124.60849 0 . . . . . . . 148 ILE N . 19254 1 335 . 1 1 149 149 TYR H H 1 9.31919 0 . . . . . . . 149 TYR H . 19254 1 336 . 1 1 149 149 TYR N N 15 127.29395 0 . . . . . . . 149 TYR N . 19254 1 337 . 1 1 150 150 ALA H H 1 8.56573 0 . . . . . . . 150 ALA H . 19254 1 338 . 1 1 150 150 ALA N N 15 122.33946 0 . . . . . . . 150 ALA N . 19254 1 339 . 1 1 151 151 ASN H H 1 9.13364 0 . . . . . . . 151 ASN H . 19254 1 340 . 1 1 151 151 ASN HD21 H 1 6.55451 0 . . . . . . . 151 ASN HD21 . 19254 1 341 . 1 1 151 151 ASN HD22 H 1 7.38329 0 . . . . . . . 151 ASN HD22 . 19254 1 342 . 1 1 151 151 ASN N N 15 120.11389 0 . . . . . . . 151 ASN N . 19254 1 343 . 1 1 151 151 ASN ND2 N 15 109.44680 0 . . . . . . . 151 ASN ND2 . 19254 1 344 . 1 1 152 152 ASN H H 1 7.39191 0 . . . . . . . 152 ASN H . 19254 1 345 . 1 1 152 152 ASN HD21 H 1 7.17088 0 . . . . . . . 152 ASN HD21 . 19254 1 346 . 1 1 152 152 ASN HD22 H 1 7.24360 0 . . . . . . . 152 ASN HD22 . 19254 1 347 . 1 1 152 152 ASN N N 15 110.95367 0 . . . . . . . 152 ASN N . 19254 1 348 . 1 1 152 152 ASN ND2 N 15 114.96764 0 . . . . . . . 152 ASN ND2 . 19254 1 349 . 1 1 153 153 ASP H H 1 8.47456 0 . . . . . . . 153 ASP H . 19254 1 350 . 1 1 153 153 ASP N N 15 117.20144 0 . . . . . . . 153 ASP N . 19254 1 351 . 1 1 154 154 VAL H H 1 8.83495 0 . . . . . . . 154 VAL H . 19254 1 352 . 1 1 154 154 VAL N N 15 121.20648 0 . . . . . . . 154 VAL N . 19254 1 353 . 1 1 155 155 VAL H H 1 8.70919 0 . . . . . . . 155 VAL H . 19254 1 354 . 1 1 155 155 VAL N N 15 128.33778 0 . . . . . . . 155 VAL N . 19254 1 355 . 1 1 156 156 VAL H H 1 8.49982 0 . . . . . . . 156 VAL H . 19254 1 356 . 1 1 156 156 VAL N N 15 126.99049 0 . . . . . . . 156 VAL N . 19254 1 357 . 1 1 158 158 THR H H 1 7.71492 0 . . . . . . . 158 THR H . 19254 1 358 . 1 1 158 158 THR N N 15 118.89152 0 . . . . . . . 158 THR N . 19254 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 19254 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units ms _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 3 '2D 1H-15N HSQC (inverse recovery)' . . . 19254 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 ALA N N 15 815.64464 20.05605 . . . . . 19254 1 2 . 1 1 3 3 CYS N N 15 935.91103 20.04468 . . . . . 19254 1 3 . 1 1 4 4 LYS N N 15 893.74550 11.72869 . . . . . 19254 1 4 . 1 1 5 5 THR N N 15 900.22993 10.12632 . . . . . 19254 1 5 . 1 1 6 6 ALA N N 15 976.76349 26.46685 . . . . . 19254 1 6 . 1 1 7 7 ASN N N 15 841.13713 20.26928 . . . . . 19254 1 7 . 1 1 8 8 GLY N N 15 859.11597 20.87730 . . . . . 19254 1 8 . 1 1 9 9 THR N N 15 993.36873 19.30649 . . . . . 19254 1 9 . 1 1 10 10 ALA N N 15 919.43480 11.03271 . . . . . 19254 1 10 . 1 1 11 11 ILE N N 15 894.89886 22.01249 . . . . . 19254 1 11 . 1 1 13 13 ILE N N 15 922.67343 39.96646 . . . . . 19254 1 12 . 1 1 14 14 GLY N N 15 821.08582 33.81433 . . . . . 19254 1 13 . 1 1 15 15 GLY N N 15 879.51258 21.75873 . . . . . 19254 1 14 . 1 1 16 16 GLY N N 15 955.98609 21.53678 . . . . . 19254 1 15 . 1 1 17 17 SER N N 15 973.43925 35.60817 . . . . . 19254 1 16 . 1 1 19 19 ASN N N 15 1015.59015 24.90159 . . . . . 19254 1 17 . 1 1 20 20 VAL N N 15 994.71899 20.42811 . . . . . 19254 1 18 . 1 1 21 21 TYR N N 15 1099.31906 20.42085 . . . . . 19254 1 19 . 1 1 22 22 VAL N N 15 940.72393 19.70014 . . . . . 19254 1 20 . 1 1 23 23 ASN N N 15 1123.09100 22.50534 . . . . . 19254 1 21 . 1 1 24 24 LEU N N 15 1019.32370 15.95864 . . . . . 19254 1 22 . 1 1 25 25 ALA N N 15 984.72807 8.62651 . . . . . 19254 1 23 . 1 1 27 27 VAL N N 15 959.29473 24.31659 . . . . . 19254 1 24 . 1 1 28 28 VAL N N 15 888.15974 46.42628 . . . . . 19254 1 25 . 1 1 29 29 ASN N N 15 996.62058 21.77153 . . . . . 19254 1 26 . 1 1 30 30 VAL N N 15 1126.83476 23.03453 . . . . . 19254 1 27 . 1 1 31 31 GLY N N 15 898.12447 21.30881 . . . . . 19254 1 28 . 1 1 32 32 GLN N N 15 897.06677 25.73665 . . . . . 19254 1 29 . 1 1 33 33 ASN N N 15 950.52829 16.02139 . . . . . 19254 1 30 . 1 1 34 34 LEU N N 15 891.30292 28.64136 . . . . . 19254 1 31 . 1 1 35 35 VAL N N 15 860.73309 26.33382 . . . . . 19254 1 32 . 1 1 36 36 VAL N N 15 912.10642 24.12995 . . . . . 19254 1 33 . 1 1 37 37 ASP N N 15 972.54312 28.09075 . . . . . 19254 1 34 . 1 1 39 39 SER N N 15 1109.71440 17.75398 . . . . . 19254 1 35 . 1 1 40 40 THR N N 15 984.10792 25.46613 . . . . . 19254 1 36 . 1 1 42 42 ILE N N 15 1019.83779 22.44197 . . . . . 19254 1 37 . 1 1 43 43 PHE N N 15 889.29761 22.60848 . . . . . 19254 1 38 . 1 1 44 44 CYS N N 15 912.50639 25.15110 . . . . . 19254 1 39 . 1 1 45 45 HIS N N 15 881.96829 24.73576 . . . . . 19254 1 40 . 1 1 46 46 ASN N N 15 885.25298 38.77757 . . . . . 19254 1 41 . 1 1 48 48 ALA N N 15 1120.96785 36.18337 . . . . . 19254 1 42 . 1 1 50 50 GLU N N 15 903.78410 14.57658 . . . . . 19254 1 43 . 1 1 51 51 THR N N 15 977.41456 35.99796 . . . . . 19254 1 44 . 1 1 52 52 ILE N N 15 904.65645 29.76542 . . . . . 19254 1 45 . 1 1 53 53 THR N N 15 936.72833 24.08254 . . . . . 19254 1 46 . 1 1 54 54 ASP N N 15 950.37285 40.16172 . . . . . 19254 1 47 . 1 1 55 55 TYR N N 15 898.66681 29.34367 . . . . . 19254 1 48 . 1 1 56 56 VAL N N 15 980.93764 46.05401 . . . . . 19254 1 49 . 1 1 57 57 THR N N 15 900.29843 11.22758 . . . . . 19254 1 50 . 1 1 58 58 LEU N N 15 835.60797 33.59762 . . . . . 19254 1 51 . 1 1 59 59 GLN N N 15 868.98171 20.78773 . . . . . 19254 1 52 . 1 1 60 60 ARG N N 15 959.75357 40.30743 . . . . . 19254 1 53 . 1 1 61 61 GLY N N 15 952.00417 32.34296 . . . . . 19254 1 54 . 1 1 62 62 SER N N 15 1020.04948 42.33267 . . . . . 19254 1 55 . 1 1 64 64 TYR N N 15 891.98013 11.66926 . . . . . 19254 1 56 . 1 1 65 65 GLY N N 15 875.13453 36.50482 . . . . . 19254 1 57 . 1 1 66 66 GLY N N 15 867.58726 23.79145 . . . . . 19254 1 58 . 1 1 67 67 VAL N N 15 922.03403 22.52056 . . . . . 19254 1 59 . 1 1 68 68 LEU N N 15 898.65111 18.31618 . . . . . 19254 1 60 . 1 1 69 69 SER N N 15 950.92751 20.48500 . . . . . 19254 1 61 . 1 1 70 70 ASN N N 15 1019.68368 34.33015 . . . . . 19254 1 62 . 1 1 71 71 PHE N N 15 910.52643 15.09703 . . . . . 19254 1 63 . 1 1 72 72 SER N N 15 922.14816 20.86853 . . . . . 19254 1 64 . 1 1 73 73 GLY N N 15 944.00197 10.54375 . . . . . 19254 1 65 . 1 1 74 74 THR N N 15 919.76973 7.60512 . . . . . 19254 1 66 . 1 1 75 75 VAL N N 15 886.97119 17.92646 . . . . . 19254 1 67 . 1 1 76 76 LYS N N 15 895.74423 17.94608 . . . . . 19254 1 68 . 1 1 77 77 TYR N N 15 886.40811 36.11412 . . . . . 19254 1 69 . 1 1 78 78 SER N N 15 885.92203 45.32905 . . . . . 19254 1 70 . 1 1 79 79 GLY N N 15 848.25799 43.16238 . . . . . 19254 1 71 . 1 1 80 80 SER N N 15 1000.34466 15.26369 . . . . . 19254 1 72 . 1 1 81 81 SER N N 15 939.97380 17.44699 . . . . . 19254 1 73 . 1 1 82 82 TYR N N 15 917.75757 21.04847 . . . . . 19254 1 74 . 1 1 84 84 PHE N N 15 1123.12749 20.57051 . . . . . 19254 1 75 . 1 1 86 86 THR N N 15 834.18642 27.04340 . . . . . 19254 1 76 . 1 1 87 87 THR N N 15 788.83372 25.19376 . . . . . 19254 1 77 . 1 1 88 88 SER N N 15 954.06022 17.84502 . . . . . 19254 1 78 . 1 1 89 89 GLU N N 15 1036.41658 42.05392 . . . . . 19254 1 79 . 1 1 92 92 ARG N N 15 1031.26876 12.27420 . . . . . 19254 1 80 . 1 1 93 93 VAL N N 15 898.13208 23.37011 . . . . . 19254 1 81 . 1 1 95 95 TYR N N 15 965.49629 42.77202 . . . . . 19254 1 82 . 1 1 97 97 SER N N 15 991.44450 44.51548 . . . . . 19254 1 83 . 1 1 98 98 ARG N N 15 984.31248 64.68188 . . . . . 19254 1 84 . 1 1 99 99 THR N N 15 817.81080 20.13523 . . . . . 19254 1 85 . 1 1 100 100 ASP N N 15 850.63781 42.43980 . . . . . 19254 1 86 . 1 1 101 101 LYS N N 15 933.11022 19.67740 . . . . . 19254 1 87 . 1 1 103 103 TRP N N 15 933.08214 23.36836 . . . . . 19254 1 88 . 1 1 106 106 ALA N N 15 896.86127 14.40499 . . . . . 19254 1 89 . 1 1 107 107 LEU N N 15 927.20046 18.32865 . . . . . 19254 1 90 . 1 1 110 110 THR N N 15 967.01863 16.84624 . . . . . 19254 1 91 . 1 1 112 112 VAL N N 15 820.57253 24.26399 . . . . . 19254 1 92 . 1 1 113 113 SER N N 15 841.35553 35.97827 . . . . . 19254 1 93 . 1 1 114 114 SER N N 15 903.94017 20.74094 . . . . . 19254 1 94 . 1 1 115 115 ALA N N 15 810.90746 8.41766 . . . . . 19254 1 95 . 1 1 116 116 GLY N N 15 845.24596 8.16867 . . . . . 19254 1 96 . 1 1 117 117 GLY N N 15 884.70621 16.69879 . . . . . 19254 1 97 . 1 1 118 118 VAL N N 15 1049.27688 16.54787 . . . . . 19254 1 98 . 1 1 119 119 ALA N N 15 888.02431 19.11762 . . . . . 19254 1 99 . 1 1 120 120 ILE N N 15 1049.16385 20.47186 . . . . . 19254 1 100 . 1 1 121 121 LYS N N 15 911.77309 17.21293 . . . . . 19254 1 101 . 1 1 122 122 ALA N N 15 1155.82186 24.60816 . . . . . 19254 1 102 . 1 1 123 123 GLY N N 15 892.46435 22.77518 . . . . . 19254 1 103 . 1 1 124 124 SER N N 15 909.14287 23.73372 . . . . . 19254 1 104 . 1 1 125 125 LEU N N 15 955.67828 31.13744 . . . . . 19254 1 105 . 1 1 126 126 ILE N N 15 1003.57746 32.80571 . . . . . 19254 1 106 . 1 1 127 127 ALA N N 15 864.34618 17.07225 . . . . . 19254 1 107 . 1 1 128 128 VAL N N 15 982.21498 31.30250 . . . . . 19254 1 108 . 1 1 129 129 LEU N N 15 924.33945 17.64085 . . . . . 19254 1 109 . 1 1 130 130 ILE N N 15 1000.54915 57.72464 . . . . . 19254 1 110 . 1 1 131 131 LEU N N 15 891.98652 32.54528 . . . . . 19254 1 111 . 1 1 132 132 ARG N N 15 862.14451 32.88137 . . . . . 19254 1 112 . 1 1 133 133 GLN N N 15 843.84774 15.11202 . . . . . 19254 1 113 . 1 1 134 134 THR N N 15 907.52662 25.98490 . . . . . 19254 1 114 . 1 1 135 135 ASN N N 15 915.35507 15.17063 . . . . . 19254 1 115 . 1 1 136 136 ASN N N 15 895.44655 39.98166 . . . . . 19254 1 116 . 1 1 137 137 TYR N N 15 1043.17174 31.31905 . . . . . 19254 1 117 . 1 1 138 138 ASN N N 15 1105.79481 50.12667 . . . . . 19254 1 118 . 1 1 139 139 SER N N 15 719.22472 25.11674 . . . . . 19254 1 119 . 1 1 140 140 ASP N N 15 1028.47615 29.35569 . . . . . 19254 1 120 . 1 1 141 141 ASP N N 15 979.22607 26.86751 . . . . . 19254 1 121 . 1 1 143 143 GLN N N 15 1057.86831 25.01323 . . . . . 19254 1 122 . 1 1 144 144 PHE N N 15 919.75683 33.14998 . . . . . 19254 1 123 . 1 1 145 145 VAL N N 15 924.29609 20.43033 . . . . . 19254 1 124 . 1 1 146 146 TRP N N 15 989.15464 37.43974 . . . . . 19254 1 125 . 1 1 148 148 ILE N N 15 891.75576 26.89566 . . . . . 19254 1 126 . 1 1 149 149 TYR N N 15 1074.78477 32.11053 . . . . . 19254 1 127 . 1 1 151 151 ASN N N 15 923.99851 17.81051 . . . . . 19254 1 128 . 1 1 152 152 ASN N N 15 1011.02313 30.55870 . . . . . 19254 1 129 . 1 1 153 153 ASP N N 15 959.61194 15.80690 . . . . . 19254 1 130 . 1 1 154 154 VAL N N 15 875.02826 22.56067 . . . . . 19254 1 131 . 1 1 155 155 VAL N N 15 925.62504 19.29704 . . . . . 19254 1 132 . 1 1 156 156 VAL N N 15 910.87305 32.94907 . . . . . 19254 1 133 . 1 1 158 158 THR N N 15 1026.87720 17.94823 . . . . . 19254 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 19254 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method no _Heteronucl_T2_list.Temp_control_method no _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type Nz _Heteronucl_T2_list.T2_val_units ms _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 4 '2D 1H-15N HSQC (CPMG)' . . . 19254 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 ALA N N 15 45.06896 0.84484 . . . . . . . 19254 1 2 . 1 1 3 3 CYS N N 15 47.25785 1.46324 . . . . . . . 19254 1 3 . 1 1 4 4 LYS N N 15 48.97378 1.35055 . . . . . . . 19254 1 4 . 1 1 5 5 THR N N 15 44.95286 1.11180 . . . . . . . 19254 1 5 . 1 1 6 6 ALA N N 15 45.52070 0.84820 . . . . . . . 19254 1 6 . 1 1 7 7 ASN N N 15 54.92236 1.96904 . . . . . . . 19254 1 7 . 1 1 8 8 GLY N N 15 50.46233 1.66993 . . . . . . . 19254 1 8 . 1 1 9 9 THR N N 15 49.73071 0.71911 . . . . . . . 19254 1 9 . 1 1 10 10 ALA N N 15 57.55827 0.84890 . . . . . . . 19254 1 10 . 1 1 11 11 ILE N N 15 51.04894 1.16124 . . . . . . . 19254 1 11 . 1 1 13 13 ILE N N 15 43.75158 1.65564 . . . . . . . 19254 1 12 . 1 1 14 14 GLY N N 15 47.76310 1.65073 . . . . . . . 19254 1 13 . 1 1 15 15 GLY N N 15 39.11720 0.65751 . . . . . . . 19254 1 14 . 1 1 16 16 GLY N N 15 40.73288 1.34929 . . . . . . . 19254 1 15 . 1 1 17 17 SER N N 15 43.73827 1.03451 . . . . . . . 19254 1 16 . 1 1 19 19 ASN N N 15 44.79398 0.66784 . . . . . . . 19254 1 17 . 1 1 20 20 VAL N N 15 44.60561 1.44678 . . . . . . . 19254 1 18 . 1 1 21 21 TYR N N 15 44.64149 1.75466 . . . . . . . 19254 1 19 . 1 1 22 22 VAL N N 15 44.85263 1.06992 . . . . . . . 19254 1 20 . 1 1 23 23 ASN N N 15 40.62520 1.91367 . . . . . . . 19254 1 21 . 1 1 24 24 LEU N N 15 44.69108 1.44246 . . . . . . . 19254 1 22 . 1 1 25 25 ALA N N 15 44.02790 1.50484 . . . . . . . 19254 1 23 . 1 1 27 27 VAL N N 15 40.68736 1.02841 . . . . . . . 19254 1 24 . 1 1 28 28 VAL N N 15 41.73956 2.02232 . . . . . . . 19254 1 25 . 1 1 29 29 ASN N N 15 38.94089 2.08795 . . . . . . . 19254 1 26 . 1 1 30 30 VAL N N 15 44.15299 0.57065 . . . . . . . 19254 1 27 . 1 1 31 31 GLY N N 15 49.85093 1.52252 . . . . . . . 19254 1 28 . 1 1 32 32 GLN N N 15 45.65101 1.09117 . . . . . . . 19254 1 29 . 1 1 33 33 ASN N N 15 52.23925 1.46795 . . . . . . . 19254 1 30 . 1 1 34 34 LEU N N 15 50.60406 1.60874 . . . . . . . 19254 1 31 . 1 1 35 35 VAL N N 15 43.50028 2.07646 . . . . . . . 19254 1 32 . 1 1 36 36 VAL N N 15 48.18399 0.99323 . . . . . . . 19254 1 33 . 1 1 37 37 ASP N N 15 48.33443 1.49092 . . . . . . . 19254 1 34 . 1 1 39 39 SER N N 15 33.91585 1.21231 . . . . . . . 19254 1 35 . 1 1 40 40 THR N N 15 36.84568 1.46478 . . . . . . . 19254 1 36 . 1 1 42 42 ILE N N 15 48.16893 0.63540 . . . . . . . 19254 1 37 . 1 1 43 43 PHE N N 15 46.05906 2.79959 . . . . . . . 19254 1 38 . 1 1 44 44 CYS N N 15 43.64564 0.82941 . . . . . . . 19254 1 39 . 1 1 45 45 HIS N N 15 42.74251 1.16400 . . . . . . . 19254 1 40 . 1 1 46 46 ASN N N 15 43.74948 1.64594 . . . . . . . 19254 1 41 . 1 1 48 48 ALA N N 15 36.76666 0.89447 . . . . . . . 19254 1 42 . 1 1 50 50 GLU N N 15 44.83707 0.74643 . . . . . . . 19254 1 43 . 1 1 51 51 THR N N 15 45.70653 0.88863 . . . . . . . 19254 1 44 . 1 1 52 52 ILE N N 15 46.44183 1.85394 . . . . . . . 19254 1 45 . 1 1 53 53 THR N N 15 42.57261 1.25138 . . . . . . . 19254 1 46 . 1 1 54 54 ASP N N 15 48.31455 1.66452 . . . . . . . 19254 1 47 . 1 1 55 55 TYR N N 15 45.43804 1.04874 . . . . . . . 19254 1 48 . 1 1 56 56 VAL N N 15 48.28405 1.63197 . . . . . . . 19254 1 49 . 1 1 57 57 THR N N 15 44.58563 1.18042 . . . . . . . 19254 1 50 . 1 1 58 58 LEU N N 15 44.72224 1.56680 . . . . . . . 19254 1 51 . 1 1 59 59 GLN N N 15 46.99149 2.50855 . . . . . . . 19254 1 52 . 1 1 61 61 GLY N N 15 40.75806 1.16901 . . . . . . . 19254 1 53 . 1 1 62 62 SER N N 15 38.44644 1.07441 . . . . . . . 19254 1 54 . 1 1 64 64 TYR N N 15 48.64820 1.04575 . . . . . . . 19254 1 55 . 1 1 65 65 GLY N N 15 44.69152 1.41272 . . . . . . . 19254 1 56 . 1 1 66 66 GLY N N 15 40.25381 0.82615 . . . . . . . 19254 1 57 . 1 1 67 67 VAL N N 15 40.06509 1.49396 . . . . . . . 19254 1 58 . 1 1 68 68 LEU N N 15 45.29026 0.90782 . . . . . . . 19254 1 59 . 1 1 69 69 SER N N 15 40.59687 0.72239 . . . . . . . 19254 1 60 . 1 1 70 70 ASN N N 15 43.46292 1.42025 . . . . . . . 19254 1 61 . 1 1 71 71 PHE N N 15 42.84410 1.46632 . . . . . . . 19254 1 62 . 1 1 72 72 SER N N 15 47.22846 0.88424 . . . . . . . 19254 1 63 . 1 1 73 73 GLY N N 15 49.96632 1.63425 . . . . . . . 19254 1 64 . 1 1 74 74 THR N N 15 47.08565 0.42069 . . . . . . . 19254 1 65 . 1 1 75 75 VAL N N 15 43.86167 1.81232 . . . . . . . 19254 1 66 . 1 1 76 76 LYS N N 15 44.25372 1.33230 . . . . . . . 19254 1 67 . 1 1 77 77 TYR N N 15 44.70104 1.10815 . . . . . . . 19254 1 68 . 1 1 78 78 SER N N 15 44.67311 2.38223 . . . . . . . 19254 1 69 . 1 1 79 79 GLY N N 15 51.33966 1.68008 . . . . . . . 19254 1 70 . 1 1 80 80 SER N N 15 44.96539 1.14367 . . . . . . . 19254 1 71 . 1 1 81 81 SER N N 15 48.90204 1.39137 . . . . . . . 19254 1 72 . 1 1 82 82 TYR N N 15 46.69691 1.29238 . . . . . . . 19254 1 73 . 1 1 84 84 PHE N N 15 41.02944 1.08975 . . . . . . . 19254 1 74 . 1 1 86 86 THR N N 15 40.96679 1.28531 . . . . . . . 19254 1 75 . 1 1 87 87 THR N N 15 50.09817 0.81360 . . . . . . . 19254 1 76 . 1 1 88 88 SER N N 15 53.56944 0.93021 . . . . . . . 19254 1 77 . 1 1 89 89 GLU N N 15 48.74021 1.49636 . . . . . . . 19254 1 78 . 1 1 92 92 ARG N N 15 47.84231 0.96616 . . . . . . . 19254 1 79 . 1 1 93 93 VAL N N 15 48.45004 1.12273 . . . . . . . 19254 1 80 . 1 1 95 95 TYR N N 15 46.61568 1.24958 . . . . . . . 19254 1 81 . 1 1 97 97 SER N N 15 33.68176 1.60806 . . . . . . . 19254 1 82 . 1 1 98 98 ARG N N 15 40.58474 1.67527 . . . . . . . 19254 1 83 . 1 1 99 99 THR N N 15 42.13615 0.53467 . . . . . . . 19254 1 84 . 1 1 100 100 ASP N N 15 50.24421 1.40101 . . . . . . . 19254 1 85 . 1 1 101 101 LYS N N 15 50.21493 1.07271 . . . . . . . 19254 1 86 . 1 1 103 103 TRP N N 15 44.12792 1.64676 . . . . . . . 19254 1 87 . 1 1 106 106 ALA N N 15 46.07719 0.68902 . . . . . . . 19254 1 88 . 1 1 107 107 LEU N N 15 44.39819 1.67375 . . . . . . . 19254 1 89 . 1 1 110 110 THR N N 15 46.01105 1.37432 . . . . . . . 19254 1 90 . 1 1 112 112 VAL N N 15 36.59829 1.67113 . . . . . . . 19254 1 91 . 1 1 113 113 SER N N 15 45.86199 1.11440 . . . . . . . 19254 1 92 . 1 1 114 114 SER N N 15 48.41475 1.17138 . . . . . . . 19254 1 93 . 1 1 115 115 ALA N N 15 53.29149 0.77750 . . . . . . . 19254 1 94 . 1 1 116 116 GLY N N 15 65.81764 0.80388 . . . . . . . 19254 1 95 . 1 1 117 117 GLY N N 15 57.64609 2.00754 . . . . . . . 19254 1 96 . 1 1 118 118 VAL N N 15 51.17141 1.17075 . . . . . . . 19254 1 97 . 1 1 119 119 ALA N N 15 46.03276 1.57962 . . . . . . . 19254 1 98 . 1 1 121 121 LYS N N 15 45.49785 1.93403 . . . . . . . 19254 1 99 . 1 1 122 122 ALA N N 15 38.35753 1.07223 . . . . . . . 19254 1 100 . 1 1 123 123 GLY N N 15 43.09008 1.55385 . . . . . . . 19254 1 101 . 1 1 124 124 SER N N 15 40.86078 1.48746 . . . . . . . 19254 1 102 . 1 1 125 125 LEU N N 15 41.15848 1.54853 . . . . . . . 19254 1 103 . 1 1 127 127 ALA N N 15 40.78289 1.04955 . . . . . . . 19254 1 104 . 1 1 128 128 VAL N N 15 40.40117 1.07994 . . . . . . . 19254 1 105 . 1 1 129 129 LEU N N 15 45.13139 1.14267 . . . . . . . 19254 1 106 . 1 1 130 130 ILE N N 15 40.67261 1.55384 . . . . . . . 19254 1 107 . 1 1 131 131 LEU N N 15 46.09043 1.64380 . . . . . . . 19254 1 108 . 1 1 132 132 ARG N N 15 42.41790 0.81640 . . . . . . . 19254 1 109 . 1 1 133 133 GLN N N 15 41.69258 1.64432 . . . . . . . 19254 1 110 . 1 1 134 134 THR N N 15 42.48303 1.03844 . . . . . . . 19254 1 111 . 1 1 135 135 ASN N N 15 43.98107 1.01824 . . . . . . . 19254 1 112 . 1 1 136 136 ASN N N 15 43.01578 1.35042 . . . . . . . 19254 1 113 . 1 1 137 137 TYR N N 15 39.97518 1.06477 . . . . . . . 19254 1 114 . 1 1 138 138 ASN N N 15 41.60293 1.53076 . . . . . . . 19254 1 115 . 1 1 139 139 SER N N 15 116.05473 10.55395 . . . . . . . 19254 1 116 . 1 1 140 140 ASP N N 15 34.23056 1.07769 . . . . . . . 19254 1 117 . 1 1 141 141 ASP N N 15 47.59511 0.95561 . . . . . . . 19254 1 118 . 1 1 143 143 GLN N N 15 44.93099 2.03124 . . . . . . . 19254 1 119 . 1 1 144 144 PHE N N 15 51.27031 2.06119 . . . . . . . 19254 1 120 . 1 1 145 145 VAL N N 15 40.95234 0.97429 . . . . . . . 19254 1 121 . 1 1 146 146 TRP N N 15 47.38393 2.05281 . . . . . . . 19254 1 122 . 1 1 148 148 ILE N N 15 43.91325 1.57584 . . . . . . . 19254 1 123 . 1 1 149 149 TYR N N 15 37.33700 1.74841 . . . . . . . 19254 1 124 . 1 1 151 151 ASN N N 15 46.53635 1.19795 . . . . . . . 19254 1 125 . 1 1 152 152 ASN N N 15 48.47740 1.13660 . . . . . . . 19254 1 126 . 1 1 153 153 ASP N N 15 44.50782 1.12758 . . . . . . . 19254 1 127 . 1 1 154 154 VAL N N 15 47.86365 1.19102 . . . . . . . 19254 1 128 . 1 1 155 155 VAL N N 15 45.19536 1.67419 . . . . . . . 19254 1 129 . 1 1 156 156 VAL N N 15 47.62257 1.29310 . . . . . . . 19254 1 130 . 1 1 158 158 THR N N 15 65.20600 1.04197 . . . . . . . 19254 1 stop_ save_