data_19411 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19411 _Entry.Title ; Conformation and dynamics of the periplasmic membrane-protein chaperone complexes OmpX Skp and tOmpA Skp ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-08-03 _Entry.Accession_date 2013-08-03 _Entry.Last_release_date 2015-07-16 _Entry.Original_release_date 2015-07-16 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'OmpX backbone chemical shifts when bound to the Skp chaperone' _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 Bjoern Burmann . M. . 19411 2 Congwei Wang . . . 19411 3 Sebastian Hiller . . . 19411 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19411 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 236 19411 '15N chemical shifts' 129 19411 '1H chemical shifts' 129 19411 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 . . 2015-07-16 2013-08-03 update author 'update entry citation' 19411 1 . . 2013-09-10 2013-08-03 original author 'original release' 19411 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19407 'Corresponding chemical shifts of Skp when bound to its substrate OmpX' 19411 BMRB 19408 'Corresponding chemical shifts of apo-SKP' 19411 BMRB 19409 'Trimeric Skp with bound tOmpA' 19411 BMRB 19410 'tOmpA within the trimeric chaperone Skp' 19411 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19411 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24077225 _Citation.Full_citation . _Citation.Title ; Conformation and dynamics of the periplasmic membrane-protein-chaperone complexes OmpX-Skp and tOmpA-Skp ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full 'Nature Structural and Molecular Biology' _Citation.Journal_volume 20 _Citation.Journal_issue 11 _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 1265 _Citation.Page_last 1272 _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 Bjoern Burmann . M. . 19411 1 2 Congwei Wang . . . 19411 1 3 Sebastian Hiller . . . 19411 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19411 _Assembly.ID 1 _Assembly.Name 'OmpX within the trimeric chaperone Skp' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 64100 _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 OmpX 1 $Escherichia_Coli_OmpX A . yes unfolded no no . . . 19411 1 2 'Skp, chain 1' 2 $Escherichia_Coli_Skp B . no native no no . . . 19411 1 3 'Skp, chain 2' 2 $Escherichia_Coli_Skp C . no native no no . . . 19411 1 4 'Skp, chain 3' 2 $Escherichia_Coli_Skp D . no native no no . . . 19411 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Escherichia_Coli_OmpX _Entity.Sf_category entity _Entity.Sf_framecode Escherichia_Coli_OmpX _Entity.Entry_ID 19411 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Escherichia_Coli_OmpX _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 ; MATSTVTGGYAQSDMQGVMN KTNGFNLKYRYEQQNNPLGV IGSFTYTEKDRTASSGDYNK NQYYGITAGPAYRINDWASI YGVVGVGYGKFQTTEYPTYK HDTSDYGFSYGAGLQFNPME NVALDFSYEQSRIRSVDVGT WIAGVGYRF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'native processed E. coli OmpX (rseidues 24 - 172) + initiator methionine' _Entity.Polymer_author_seq_details 'native processed E. coli OmpX (rseidues 24 - 172) + initiator methionine' _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 149 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Escherichia Coli OmpX' _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 UNP P25253 . . . . . . . . . . . . . . . . 19411 1 2 no EMBL CSY35436 . "outer membrane protein X [Shigella sonnei]" . . . . . 73.83 110 98.18 99.09 3.46e-71 . . . . 19411 1 3 no GB KFS26214 . "membrane protein, partial [Salmonella enterica subsp. enterica serovar Bareilly str. CFSAN000952]" . . . . . 59.06 89 97.73 100.00 6.94e-55 . . . . 19411 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 0 MET . 19411 1 2 1 ALA . 19411 1 3 2 THR . 19411 1 4 3 SER . 19411 1 5 4 THR . 19411 1 6 5 VAL . 19411 1 7 6 THR . 19411 1 8 7 GLY . 19411 1 9 8 GLY . 19411 1 10 9 TYR . 19411 1 11 10 ALA . 19411 1 12 11 GLN . 19411 1 13 12 SER . 19411 1 14 13 ASP . 19411 1 15 14 MET . 19411 1 16 15 GLN . 19411 1 17 16 GLY . 19411 1 18 17 VAL . 19411 1 19 18 MET . 19411 1 20 19 ASN . 19411 1 21 20 LYS . 19411 1 22 21 THR . 19411 1 23 22 ASN . 19411 1 24 23 GLY . 19411 1 25 24 PHE . 19411 1 26 25 ASN . 19411 1 27 26 LEU . 19411 1 28 27 LYS . 19411 1 29 28 TYR . 19411 1 30 29 ARG . 19411 1 31 30 TYR . 19411 1 32 31 GLU . 19411 1 33 32 GLN . 19411 1 34 33 GLN . 19411 1 35 34 ASN . 19411 1 36 35 ASN . 19411 1 37 36 PRO . 19411 1 38 37 LEU . 19411 1 39 38 GLY . 19411 1 40 39 VAL . 19411 1 41 40 ILE . 19411 1 42 41 GLY . 19411 1 43 42 SER . 19411 1 44 43 PHE . 19411 1 45 44 THR . 19411 1 46 45 TYR . 19411 1 47 46 THR . 19411 1 48 47 GLU . 19411 1 49 48 LYS . 19411 1 50 49 ASP . 19411 1 51 50 ARG . 19411 1 52 51 THR . 19411 1 53 52 ALA . 19411 1 54 53 SER . 19411 1 55 54 SER . 19411 1 56 55 GLY . 19411 1 57 56 ASP . 19411 1 58 57 TYR . 19411 1 59 58 ASN . 19411 1 60 59 LYS . 19411 1 61 60 ASN . 19411 1 62 61 GLN . 19411 1 63 62 TYR . 19411 1 64 63 TYR . 19411 1 65 64 GLY . 19411 1 66 65 ILE . 19411 1 67 66 THR . 19411 1 68 67 ALA . 19411 1 69 68 GLY . 19411 1 70 69 PRO . 19411 1 71 70 ALA . 19411 1 72 71 TYR . 19411 1 73 72 ARG . 19411 1 74 73 ILE . 19411 1 75 74 ASN . 19411 1 76 75 ASP . 19411 1 77 76 TRP . 19411 1 78 77 ALA . 19411 1 79 78 SER . 19411 1 80 79 ILE . 19411 1 81 80 TYR . 19411 1 82 81 GLY . 19411 1 83 82 VAL . 19411 1 84 83 VAL . 19411 1 85 84 GLY . 19411 1 86 85 VAL . 19411 1 87 86 GLY . 19411 1 88 87 TYR . 19411 1 89 88 GLY . 19411 1 90 89 LYS . 19411 1 91 90 PHE . 19411 1 92 91 GLN . 19411 1 93 92 THR . 19411 1 94 93 THR . 19411 1 95 94 GLU . 19411 1 96 95 TYR . 19411 1 97 96 PRO . 19411 1 98 97 THR . 19411 1 99 98 TYR . 19411 1 100 99 LYS . 19411 1 101 100 HIS . 19411 1 102 101 ASP . 19411 1 103 102 THR . 19411 1 104 103 SER . 19411 1 105 104 ASP . 19411 1 106 105 TYR . 19411 1 107 106 GLY . 19411 1 108 107 PHE . 19411 1 109 108 SER . 19411 1 110 109 TYR . 19411 1 111 110 GLY . 19411 1 112 111 ALA . 19411 1 113 112 GLY . 19411 1 114 113 LEU . 19411 1 115 114 GLN . 19411 1 116 115 PHE . 19411 1 117 116 ASN . 19411 1 118 117 PRO . 19411 1 119 118 MET . 19411 1 120 119 GLU . 19411 1 121 120 ASN . 19411 1 122 121 VAL . 19411 1 123 122 ALA . 19411 1 124 123 LEU . 19411 1 125 124 ASP . 19411 1 126 125 PHE . 19411 1 127 126 SER . 19411 1 128 127 TYR . 19411 1 129 128 GLU . 19411 1 130 129 GLN . 19411 1 131 130 SER . 19411 1 132 131 ARG . 19411 1 133 132 ILE . 19411 1 134 133 ARG . 19411 1 135 134 SER . 19411 1 136 135 VAL . 19411 1 137 136 ASP . 19411 1 138 137 VAL . 19411 1 139 138 GLY . 19411 1 140 139 THR . 19411 1 141 140 TRP . 19411 1 142 141 ILE . 19411 1 143 142 ALA . 19411 1 144 143 GLY . 19411 1 145 144 VAL . 19411 1 146 145 GLY . 19411 1 147 146 TYR . 19411 1 148 147 ARG . 19411 1 149 148 PHE . 19411 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 19411 1 . ALA 2 2 19411 1 . THR 3 3 19411 1 . SER 4 4 19411 1 . THR 5 5 19411 1 . VAL 6 6 19411 1 . THR 7 7 19411 1 . GLY 8 8 19411 1 . GLY 9 9 19411 1 . TYR 10 10 19411 1 . ALA 11 11 19411 1 . GLN 12 12 19411 1 . SER 13 13 19411 1 . ASP 14 14 19411 1 . MET 15 15 19411 1 . GLN 16 16 19411 1 . GLY 17 17 19411 1 . VAL 18 18 19411 1 . MET 19 19 19411 1 . ASN 20 20 19411 1 . LYS 21 21 19411 1 . THR 22 22 19411 1 . ASN 23 23 19411 1 . GLY 24 24 19411 1 . PHE 25 25 19411 1 . ASN 26 26 19411 1 . LEU 27 27 19411 1 . LYS 28 28 19411 1 . TYR 29 29 19411 1 . ARG 30 30 19411 1 . TYR 31 31 19411 1 . GLU 32 32 19411 1 . GLN 33 33 19411 1 . GLN 34 34 19411 1 . ASN 35 35 19411 1 . ASN 36 36 19411 1 . PRO 37 37 19411 1 . LEU 38 38 19411 1 . GLY 39 39 19411 1 . VAL 40 40 19411 1 . ILE 41 41 19411 1 . GLY 42 42 19411 1 . SER 43 43 19411 1 . PHE 44 44 19411 1 . THR 45 45 19411 1 . TYR 46 46 19411 1 . THR 47 47 19411 1 . GLU 48 48 19411 1 . LYS 49 49 19411 1 . ASP 50 50 19411 1 . ARG 51 51 19411 1 . THR 52 52 19411 1 . ALA 53 53 19411 1 . SER 54 54 19411 1 . SER 55 55 19411 1 . GLY 56 56 19411 1 . ASP 57 57 19411 1 . TYR 58 58 19411 1 . ASN 59 59 19411 1 . LYS 60 60 19411 1 . ASN 61 61 19411 1 . GLN 62 62 19411 1 . TYR 63 63 19411 1 . TYR 64 64 19411 1 . GLY 65 65 19411 1 . ILE 66 66 19411 1 . THR 67 67 19411 1 . ALA 68 68 19411 1 . GLY 69 69 19411 1 . PRO 70 70 19411 1 . ALA 71 71 19411 1 . TYR 72 72 19411 1 . ARG 73 73 19411 1 . ILE 74 74 19411 1 . ASN 75 75 19411 1 . ASP 76 76 19411 1 . TRP 77 77 19411 1 . ALA 78 78 19411 1 . SER 79 79 19411 1 . ILE 80 80 19411 1 . TYR 81 81 19411 1 . GLY 82 82 19411 1 . VAL 83 83 19411 1 . VAL 84 84 19411 1 . GLY 85 85 19411 1 . VAL 86 86 19411 1 . GLY 87 87 19411 1 . TYR 88 88 19411 1 . GLY 89 89 19411 1 . LYS 90 90 19411 1 . PHE 91 91 19411 1 . GLN 92 92 19411 1 . THR 93 93 19411 1 . THR 94 94 19411 1 . GLU 95 95 19411 1 . TYR 96 96 19411 1 . PRO 97 97 19411 1 . THR 98 98 19411 1 . TYR 99 99 19411 1 . LYS 100 100 19411 1 . HIS 101 101 19411 1 . ASP 102 102 19411 1 . THR 103 103 19411 1 . SER 104 104 19411 1 . ASP 105 105 19411 1 . TYR 106 106 19411 1 . GLY 107 107 19411 1 . PHE 108 108 19411 1 . SER 109 109 19411 1 . TYR 110 110 19411 1 . GLY 111 111 19411 1 . ALA 112 112 19411 1 . GLY 113 113 19411 1 . LEU 114 114 19411 1 . GLN 115 115 19411 1 . PHE 116 116 19411 1 . ASN 117 117 19411 1 . PRO 118 118 19411 1 . MET 119 119 19411 1 . GLU 120 120 19411 1 . ASN 121 121 19411 1 . VAL 122 122 19411 1 . ALA 123 123 19411 1 . LEU 124 124 19411 1 . ASP 125 125 19411 1 . PHE 126 126 19411 1 . SER 127 127 19411 1 . TYR 128 128 19411 1 . GLU 129 129 19411 1 . GLN 130 130 19411 1 . SER 131 131 19411 1 . ARG 132 132 19411 1 . ILE 133 133 19411 1 . ARG 134 134 19411 1 . SER 135 135 19411 1 . VAL 136 136 19411 1 . ASP 137 137 19411 1 . VAL 138 138 19411 1 . GLY 139 139 19411 1 . THR 140 140 19411 1 . TRP 141 141 19411 1 . ILE 142 142 19411 1 . ALA 143 143 19411 1 . GLY 144 144 19411 1 . VAL 145 145 19411 1 . GLY 146 146 19411 1 . TYR 147 147 19411 1 . ARG 148 148 19411 1 . PHE 149 149 19411 1 stop_ save_ save_Escherichia_Coli_Skp _Entity.Sf_category entity _Entity.Sf_framecode Escherichia_Coli_Skp _Entity.Entry_ID 19411 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Escherichia_Coli_Skp _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 ; MGSSHHHHHHSSGLVPRGSH MADKIAIVNMGSLFQQVAQK TGVSNTLENEFKGRASELQR METDLQAKMKKLQSMKAGSD RTKLEKDVMAQRQTFAQKAQ AFEQDRARRSNEERGKLVTR IQTAVKSVANSQDIDLVVDA NAVAYNSSDVKDITADVLKQ VKIYGVVGVGYGKFQQTENQ GLNRTASNSDYGFSYGAGMQ FNPIENVALDFSYEQSRIRN VDVGTWIAGVGYRF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'native processed E. coli SKP (residues 21 - 161) hexahistidin-tag and Thrombin cleavage site (coming from pET28b)' _Entity.Polymer_author_seq_details 'native processed E. coli SKP (residues 21 - 161) hexahistidin-tag and Thrombin cleavage site (coming from pET28b)' _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 234 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment 'Escherichia Coli Skp' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 P0AEU7 . . . . . . . . . . . . . . . . 19411 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 0 MET . 19411 2 2 1 GLY . 19411 2 3 2 SER . 19411 2 4 3 SER . 19411 2 5 4 HIS . 19411 2 6 5 HIS . 19411 2 7 6 HIS . 19411 2 8 7 HIS . 19411 2 9 8 HIS . 19411 2 10 9 HIS . 19411 2 11 10 SER . 19411 2 12 11 SER . 19411 2 13 12 GLY . 19411 2 14 13 LEU . 19411 2 15 14 VAL . 19411 2 16 15 PRO . 19411 2 17 16 ARG . 19411 2 18 17 GLY . 19411 2 19 18 SER . 19411 2 20 19 HIS . 19411 2 21 20 MET . 19411 2 22 21 ALA . 19411 2 23 22 ASP . 19411 2 24 23 LYS . 19411 2 25 24 ILE . 19411 2 26 25 ALA . 19411 2 27 26 ILE . 19411 2 28 27 VAL . 19411 2 29 28 ASN . 19411 2 30 29 MET . 19411 2 31 30 GLY . 19411 2 32 31 SER . 19411 2 33 32 LEU . 19411 2 34 33 PHE . 19411 2 35 34 GLN . 19411 2 36 35 GLN . 19411 2 37 36 VAL . 19411 2 38 37 ALA . 19411 2 39 38 GLN . 19411 2 40 39 LYS . 19411 2 41 40 THR . 19411 2 42 41 GLY . 19411 2 43 42 VAL . 19411 2 44 43 SER . 19411 2 45 44 ASN . 19411 2 46 45 THR . 19411 2 47 46 LEU . 19411 2 48 47 GLU . 19411 2 49 48 ASN . 19411 2 50 49 GLU . 19411 2 51 50 PHE . 19411 2 52 51 LYS . 19411 2 53 52 GLY . 19411 2 54 53 ARG . 19411 2 55 54 ALA . 19411 2 56 55 SER . 19411 2 57 56 GLU . 19411 2 58 57 LEU . 19411 2 59 58 GLN . 19411 2 60 59 ARG . 19411 2 61 60 MET . 19411 2 62 61 GLU . 19411 2 63 62 THR . 19411 2 64 63 ASP . 19411 2 65 64 LEU . 19411 2 66 65 GLN . 19411 2 67 66 ALA . 19411 2 68 67 LYS . 19411 2 69 68 MET . 19411 2 70 69 LYS . 19411 2 71 70 LYS . 19411 2 72 71 LEU . 19411 2 73 72 GLN . 19411 2 74 73 SER . 19411 2 75 74 MET . 19411 2 76 75 LYS . 19411 2 77 76 ALA . 19411 2 78 77 GLY . 19411 2 79 78 SER . 19411 2 80 79 ASP . 19411 2 81 80 ARG . 19411 2 82 81 THR . 19411 2 83 82 LYS . 19411 2 84 83 LEU . 19411 2 85 84 GLU . 19411 2 86 85 LYS . 19411 2 87 86 ASP . 19411 2 88 87 VAL . 19411 2 89 88 MET . 19411 2 90 89 ALA . 19411 2 91 90 GLN . 19411 2 92 91 ARG . 19411 2 93 92 GLN . 19411 2 94 93 THR . 19411 2 95 94 PHE . 19411 2 96 95 ALA . 19411 2 97 96 GLN . 19411 2 98 97 LYS . 19411 2 99 98 ALA . 19411 2 100 99 GLN . 19411 2 101 100 ALA . 19411 2 102 101 PHE . 19411 2 103 102 GLU . 19411 2 104 103 GLN . 19411 2 105 104 ASP . 19411 2 106 105 ARG . 19411 2 107 106 ALA . 19411 2 108 107 ARG . 19411 2 109 108 ARG . 19411 2 110 109 SER . 19411 2 111 110 ASN . 19411 2 112 111 GLU . 19411 2 113 112 GLU . 19411 2 114 113 ARG . 19411 2 115 114 GLY . 19411 2 116 115 LYS . 19411 2 117 116 LEU . 19411 2 118 117 VAL . 19411 2 119 118 THR . 19411 2 120 119 ARG . 19411 2 121 120 ILE . 19411 2 122 121 GLN . 19411 2 123 122 THR . 19411 2 124 123 ALA . 19411 2 125 124 VAL . 19411 2 126 125 LYS . 19411 2 127 126 SER . 19411 2 128 127 VAL . 19411 2 129 128 ALA . 19411 2 130 129 ASN . 19411 2 131 130 SER . 19411 2 132 131 GLN . 19411 2 133 132 ASP . 19411 2 134 133 ILE . 19411 2 135 134 ASP . 19411 2 136 135 LEU . 19411 2 137 136 VAL . 19411 2 138 137 VAL . 19411 2 139 138 ASP . 19411 2 140 139 ALA . 19411 2 141 140 ASN . 19411 2 142 141 ALA . 19411 2 143 142 VAL . 19411 2 144 143 ALA . 19411 2 145 144 TYR . 19411 2 146 145 ASN . 19411 2 147 146 SER . 19411 2 148 147 SER . 19411 2 149 148 ASP . 19411 2 150 149 VAL . 19411 2 151 150 LYS . 19411 2 152 151 ASP . 19411 2 153 152 ILE . 19411 2 154 153 THR . 19411 2 155 154 ALA . 19411 2 156 155 ASP . 19411 2 157 156 VAL . 19411 2 158 157 LEU . 19411 2 159 158 LYS . 19411 2 160 159 GLN . 19411 2 161 160 VAL . 19411 2 162 161 LYS . 19411 2 163 162 ILE . 19411 2 164 163 TYR . 19411 2 165 164 GLY . 19411 2 166 165 VAL . 19411 2 167 166 VAL . 19411 2 168 167 GLY . 19411 2 169 168 VAL . 19411 2 170 169 GLY . 19411 2 171 170 TYR . 19411 2 172 171 GLY . 19411 2 173 172 LYS . 19411 2 174 173 PHE . 19411 2 175 174 GLN . 19411 2 176 175 GLN . 19411 2 177 176 THR . 19411 2 178 177 GLU . 19411 2 179 178 ASN . 19411 2 180 179 GLN . 19411 2 181 180 GLY . 19411 2 182 181 LEU . 19411 2 183 182 ASN . 19411 2 184 183 ARG . 19411 2 185 184 THR . 19411 2 186 185 ALA . 19411 2 187 186 SER . 19411 2 188 187 ASN . 19411 2 189 188 SER . 19411 2 190 189 ASP . 19411 2 191 190 TYR . 19411 2 192 191 GLY . 19411 2 193 192 PHE . 19411 2 194 193 SER . 19411 2 195 194 TYR . 19411 2 196 195 GLY . 19411 2 197 196 ALA . 19411 2 198 197 GLY . 19411 2 199 198 MET . 19411 2 200 199 GLN . 19411 2 201 200 PHE . 19411 2 202 201 ASN . 19411 2 203 202 PRO . 19411 2 204 203 ILE . 19411 2 205 204 GLU . 19411 2 206 205 ASN . 19411 2 207 206 VAL . 19411 2 208 207 ALA . 19411 2 209 208 LEU . 19411 2 210 209 ASP . 19411 2 211 210 PHE . 19411 2 212 211 SER . 19411 2 213 212 TYR . 19411 2 214 213 GLU . 19411 2 215 214 GLN . 19411 2 216 215 SER . 19411 2 217 216 ARG . 19411 2 218 217 ILE . 19411 2 219 218 ARG . 19411 2 220 219 ASN . 19411 2 221 220 VAL . 19411 2 222 221 ASP . 19411 2 223 222 VAL . 19411 2 224 223 GLY . 19411 2 225 224 THR . 19411 2 226 225 TRP . 19411 2 227 226 ILE . 19411 2 228 227 ALA . 19411 2 229 228 GLY . 19411 2 230 229 VAL . 19411 2 231 230 GLY . 19411 2 232 231 TYR . 19411 2 233 232 ARG . 19411 2 234 233 PHE . 19411 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 19411 2 . GLY 2 2 19411 2 . SER 3 3 19411 2 . SER 4 4 19411 2 . HIS 5 5 19411 2 . HIS 6 6 19411 2 . HIS 7 7 19411 2 . HIS 8 8 19411 2 . HIS 9 9 19411 2 . HIS 10 10 19411 2 . SER 11 11 19411 2 . SER 12 12 19411 2 . GLY 13 13 19411 2 . LEU 14 14 19411 2 . VAL 15 15 19411 2 . PRO 16 16 19411 2 . ARG 17 17 19411 2 . GLY 18 18 19411 2 . SER 19 19 19411 2 . HIS 20 20 19411 2 . MET 21 21 19411 2 . ALA 22 22 19411 2 . ASP 23 23 19411 2 . LYS 24 24 19411 2 . ILE 25 25 19411 2 . ALA 26 26 19411 2 . ILE 27 27 19411 2 . VAL 28 28 19411 2 . ASN 29 29 19411 2 . MET 30 30 19411 2 . GLY 31 31 19411 2 . SER 32 32 19411 2 . LEU 33 33 19411 2 . PHE 34 34 19411 2 . GLN 35 35 19411 2 . GLN 36 36 19411 2 . VAL 37 37 19411 2 . ALA 38 38 19411 2 . GLN 39 39 19411 2 . LYS 40 40 19411 2 . THR 41 41 19411 2 . GLY 42 42 19411 2 . VAL 43 43 19411 2 . SER 44 44 19411 2 . ASN 45 45 19411 2 . THR 46 46 19411 2 . LEU 47 47 19411 2 . GLU 48 48 19411 2 . ASN 49 49 19411 2 . GLU 50 50 19411 2 . PHE 51 51 19411 2 . LYS 52 52 19411 2 . GLY 53 53 19411 2 . ARG 54 54 19411 2 . ALA 55 55 19411 2 . SER 56 56 19411 2 . GLU 57 57 19411 2 . LEU 58 58 19411 2 . GLN 59 59 19411 2 . ARG 60 60 19411 2 . MET 61 61 19411 2 . GLU 62 62 19411 2 . THR 63 63 19411 2 . ASP 64 64 19411 2 . LEU 65 65 19411 2 . GLN 66 66 19411 2 . ALA 67 67 19411 2 . LYS 68 68 19411 2 . MET 69 69 19411 2 . LYS 70 70 19411 2 . LYS 71 71 19411 2 . LEU 72 72 19411 2 . GLN 73 73 19411 2 . SER 74 74 19411 2 . MET 75 75 19411 2 . LYS 76 76 19411 2 . ALA 77 77 19411 2 . GLY 78 78 19411 2 . SER 79 79 19411 2 . ASP 80 80 19411 2 . ARG 81 81 19411 2 . THR 82 82 19411 2 . LYS 83 83 19411 2 . LEU 84 84 19411 2 . GLU 85 85 19411 2 . LYS 86 86 19411 2 . ASP 87 87 19411 2 . VAL 88 88 19411 2 . MET 89 89 19411 2 . ALA 90 90 19411 2 . GLN 91 91 19411 2 . ARG 92 92 19411 2 . GLN 93 93 19411 2 . THR 94 94 19411 2 . PHE 95 95 19411 2 . ALA 96 96 19411 2 . GLN 97 97 19411 2 . LYS 98 98 19411 2 . ALA 99 99 19411 2 . GLN 100 100 19411 2 . ALA 101 101 19411 2 . PHE 102 102 19411 2 . GLU 103 103 19411 2 . GLN 104 104 19411 2 . ASP 105 105 19411 2 . ARG 106 106 19411 2 . ALA 107 107 19411 2 . ARG 108 108 19411 2 . ARG 109 109 19411 2 . SER 110 110 19411 2 . ASN 111 111 19411 2 . GLU 112 112 19411 2 . GLU 113 113 19411 2 . ARG 114 114 19411 2 . GLY 115 115 19411 2 . LYS 116 116 19411 2 . LEU 117 117 19411 2 . VAL 118 118 19411 2 . THR 119 119 19411 2 . ARG 120 120 19411 2 . ILE 121 121 19411 2 . GLN 122 122 19411 2 . THR 123 123 19411 2 . ALA 124 124 19411 2 . VAL 125 125 19411 2 . LYS 126 126 19411 2 . SER 127 127 19411 2 . VAL 128 128 19411 2 . ALA 129 129 19411 2 . ASN 130 130 19411 2 . SER 131 131 19411 2 . GLN 132 132 19411 2 . ASP 133 133 19411 2 . ILE 134 134 19411 2 . ASP 135 135 19411 2 . LEU 136 136 19411 2 . VAL 137 137 19411 2 . VAL 138 138 19411 2 . ASP 139 139 19411 2 . ALA 140 140 19411 2 . ASN 141 141 19411 2 . ALA 142 142 19411 2 . VAL 143 143 19411 2 . ALA 144 144 19411 2 . TYR 145 145 19411 2 . ASN 146 146 19411 2 . SER 147 147 19411 2 . SER 148 148 19411 2 . ASP 149 149 19411 2 . VAL 150 150 19411 2 . LYS 151 151 19411 2 . ASP 152 152 19411 2 . ILE 153 153 19411 2 . THR 154 154 19411 2 . ALA 155 155 19411 2 . ASP 156 156 19411 2 . VAL 157 157 19411 2 . LEU 158 158 19411 2 . LYS 159 159 19411 2 . GLN 160 160 19411 2 . VAL 161 161 19411 2 . LYS 162 162 19411 2 . ILE 163 163 19411 2 . TYR 164 164 19411 2 . GLY 165 165 19411 2 . VAL 166 166 19411 2 . VAL 167 167 19411 2 . GLY 168 168 19411 2 . VAL 169 169 19411 2 . GLY 170 170 19411 2 . TYR 171 171 19411 2 . GLY 172 172 19411 2 . LYS 173 173 19411 2 . PHE 174 174 19411 2 . GLN 175 175 19411 2 . GLN 176 176 19411 2 . THR 177 177 19411 2 . GLU 178 178 19411 2 . ASN 179 179 19411 2 . GLN 180 180 19411 2 . GLY 181 181 19411 2 . LEU 182 182 19411 2 . ASN 183 183 19411 2 . ARG 184 184 19411 2 . THR 185 185 19411 2 . ALA 186 186 19411 2 . SER 187 187 19411 2 . ASN 188 188 19411 2 . SER 189 189 19411 2 . ASP 190 190 19411 2 . TYR 191 191 19411 2 . GLY 192 192 19411 2 . PHE 193 193 19411 2 . SER 194 194 19411 2 . TYR 195 195 19411 2 . GLY 196 196 19411 2 . ALA 197 197 19411 2 . GLY 198 198 19411 2 . MET 199 199 19411 2 . GLN 200 200 19411 2 . PHE 201 201 19411 2 . ASN 202 202 19411 2 . PRO 203 203 19411 2 . ILE 204 204 19411 2 . GLU 205 205 19411 2 . ASN 206 206 19411 2 . VAL 207 207 19411 2 . ALA 208 208 19411 2 . LEU 209 209 19411 2 . ASP 210 210 19411 2 . PHE 211 211 19411 2 . SER 212 212 19411 2 . TYR 213 213 19411 2 . GLU 214 214 19411 2 . GLN 215 215 19411 2 . SER 216 216 19411 2 . ARG 217 217 19411 2 . ILE 218 218 19411 2 . ARG 219 219 19411 2 . ASN 220 220 19411 2 . VAL 221 221 19411 2 . ASP 222 222 19411 2 . VAL 223 223 19411 2 . GLY 224 224 19411 2 . THR 225 225 19411 2 . TRP 226 226 19411 2 . ILE 227 227 19411 2 . ALA 228 228 19411 2 . GLY 229 229 19411 2 . VAL 230 230 19411 2 . GLY 231 231 19411 2 . TYR 232 232 19411 2 . ARG 233 233 19411 2 . PHE 234 234 19411 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 19411 _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 $Escherichia_Coli_OmpX . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli K12 . . . . . . . . . . . . 19411 1 2 2 $Escherichia_Coli_Skp . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli K12 . . . . . . . . . . . . 19411 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 19411 _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 $Escherichia_Coli_OmpX . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . pET28B-OmpX . . . 19411 1 2 2 $Escherichia_Coli_Skp . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . pET28B-Skp . . . 19411 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19411 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Protein samples were produced as a 3:1 ratio (Skp monomer per OmpX)' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'Escherichia Coli OmpX' '[U-13C; U-15N; U-2H]' . . 1 $Escherichia_Coli_OmpX . . . 0.6 1.05 mM . . . . 19411 1 2 'Escherichia Coli Skp (trimer)' '[U-99% 2H]' . . 2 $Escherichia_Coli_Skp . . . 0.6 1.05 mM . . . . 19411 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19411 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19411 1 5 MES 'natural abundance' . . . . . . 25 . . mM . . . . 19411 1 6 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 19411 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 19411 _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 'ionic strength' 0.150 . M 19411 1 pH 6.5 . pH 19411 1 pressure 1 . atm 19411 1 temperature 310 . K 19411 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19411 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 19411 1 'Bruker Biospin' . . 19411 1 Guntert . . 19411 1 'Keller and Wuthrich' . . 19411 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19411 1 collection 19411 1 'data analysis' 19411 1 processing 19411 1 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 19411 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AscendII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19411 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 19411 _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 AscendII . 700 . . . 19411 1 2 spectrometer_2 Bruker Avance . 800 . . . 19411 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 19411 _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 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19411 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19411 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19411 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19411 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 19411 _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 . . . . . . . . . 19411 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19411 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19411 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 19411 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19411 1 2 '3D HNCA' . . . 19411 1 3 '3D HNCO' . . . 19411 1 4 '3D HNCACB' . . . 19411 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 4 4 SER H H 1 8.02 0.02 . 1 . . . . 3 SER H . 19411 1 2 . 1 1 4 4 SER CA C 13 57.9 0.3 . 1 . . . . 3 SER CA . 19411 1 3 . 1 1 4 4 SER CB C 13 63.8 0.3 . 1 . . . . 3 SER CB . 19411 1 4 . 1 1 4 4 SER N N 15 115.6 0.3 . 1 . . . . 3 SER N . 19411 1 5 . 1 1 5 5 THR H H 1 7.98 0.02 . 1 . . . . 4 THR H . 19411 1 6 . 1 1 5 5 THR CA C 13 61.3 0.3 . 1 . . . . 4 THR CA . 19411 1 7 . 1 1 5 5 THR CB C 13 69.2 0.3 . 1 . . . . 4 THR CB . 19411 1 8 . 1 1 5 5 THR N N 15 115.6 0.3 . 1 . . . . 4 THR N . 19411 1 9 . 1 1 6 6 VAL H H 1 8.13 0.02 . 1 . . . . 5 VAL H . 19411 1 10 . 1 1 6 6 VAL CA C 13 61.9 0.3 . 1 . . . . 5 VAL CA . 19411 1 11 . 1 1 6 6 VAL CB C 13 31.6 0.3 . 1 . . . . 5 VAL CB . 19411 1 12 . 1 1 6 6 VAL N N 15 122.4 0.3 . 1 . . . . 5 VAL N . 19411 1 13 . 1 1 7 7 THR H H 1 8.13 0.02 . 1 . . . . 6 THR H . 19411 1 14 . 1 1 7 7 THR CA C 13 61.5 0.3 . 1 . . . . 6 THR CA . 19411 1 15 . 1 1 7 7 THR CB C 13 69.5 0.3 . 1 . . . . 6 THR CB . 19411 1 16 . 1 1 7 7 THR N N 15 117.4 0.3 . 1 . . . . 6 THR N . 19411 1 17 . 1 1 8 8 GLY H H 1 8.28 0.02 . 1 . . . . 7 GLY H . 19411 1 18 . 1 1 8 8 GLY CA C 13 44.9 0.3 . 1 . . . . 7 GLY CA . 19411 1 19 . 1 1 8 8 GLY N N 15 111.5 0.3 . 1 . . . . 7 GLY N . 19411 1 20 . 1 1 9 9 GLY H H 1 8.14 0.02 . 1 . . . . 8 GLY H . 19411 1 21 . 1 1 9 9 GLY CA C 13 44.8 0.3 . 1 . . . . 8 GLY CA . 19411 1 22 . 1 1 9 9 GLY N N 15 108.9 0.3 . 1 . . . . 8 GLY N . 19411 1 23 . 1 1 10 10 TYR H H 1 7.98 0.02 . 1 . . . . 9 TYR H . 19411 1 24 . 1 1 10 10 TYR CA C 13 57.5 0.3 . 1 . . . . 9 TYR CA . 19411 1 25 . 1 1 10 10 TYR CB C 13 38.0 0.3 . 1 . . . . 9 TYR CB . 19411 1 26 . 1 1 10 10 TYR N N 15 120.3 0.3 . 1 . . . . 9 TYR N . 19411 1 27 . 1 1 11 11 ALA H H 1 8.18 0.02 . 1 . . . . 10 ALA H . 19411 1 28 . 1 1 11 11 ALA CA C 13 51.9 0.3 . 1 . . . . 10 ALA CA . 19411 1 29 . 1 1 11 11 ALA CB C 13 18.3 0.3 . 1 . . . . 10 ALA CB . 19411 1 30 . 1 1 11 11 ALA N N 15 125.7 0.3 . 1 . . . . 10 ALA N . 19411 1 31 . 1 1 12 12 GLN H H 1 8.17 0.02 . 1 . . . . 11 GLN H . 19411 1 32 . 1 1 12 12 GLN CA C 13 55.6 0.3 . 1 . . . . 11 GLN CA . 19411 1 33 . 1 1 12 12 GLN CB C 13 28.5 0.3 . 1 . . . . 11 GLN CB . 19411 1 34 . 1 1 12 12 GLN N N 15 119.9 0.3 . 1 . . . . 11 GLN N . 19411 1 35 . 1 1 13 13 SER H H 1 8.23 0.02 . 1 . . . . 12 SER H . 19411 1 36 . 1 1 13 13 SER CA C 13 58.1 0.3 . 1 . . . . 12 SER CA . 19411 1 37 . 1 1 13 13 SER CB C 13 63.2 0.3 . 1 . . . . 12 SER CB . 19411 1 38 . 1 1 13 13 SER N N 15 116.8 0.3 . 1 . . . . 12 SER N . 19411 1 39 . 1 1 14 14 ASP H H 1 8.30 0.02 . 1 . . . . 13 ASP H . 19411 1 40 . 1 1 14 14 ASP CA C 13 54.1 0.3 . 1 . . . . 13 ASP CA . 19411 1 41 . 1 1 14 14 ASP CB C 13 40.5 0.3 . 1 . . . . 13 ASP CB . 19411 1 42 . 1 1 14 14 ASP N N 15 122.7 0.3 . 1 . . . . 13 ASP N . 19411 1 43 . 1 1 15 15 MET H H 1 8.14 0.02 . 1 . . . . 14 MET H . 19411 1 44 . 1 1 15 15 MET CA C 13 52.7 0.3 . 1 . . . . 14 MET CA . 19411 1 45 . 1 1 15 15 MET CB C 13 18.0 0.3 . 1 . . . . 14 MET CB . 19411 1 46 . 1 1 15 15 MET N N 15 124.2 0.3 . 1 . . . . 14 MET N . 19411 1 47 . 1 1 16 16 GLN H H 1 8.22 0.02 . 1 . . . . 15 GLN H . 19411 1 48 . 1 1 16 16 GLN CA C 13 55.9 0.3 . 1 . . . . 15 GLN CA . 19411 1 49 . 1 1 16 16 GLN CB C 13 28.3 0.3 . 1 . . . . 15 GLN CB . 19411 1 50 . 1 1 16 16 GLN N N 15 118.6 0.3 . 1 . . . . 15 GLN N . 19411 1 51 . 1 1 17 17 GLY H H 1 8.24 0.02 . 1 . . . . 16 GLY H . 19411 1 52 . 1 1 17 17 GLY CA C 13 45.2 0.3 . 1 . . . . 16 GLY CA . 19411 1 53 . 1 1 17 17 GLY N N 15 109.4 0.3 . 1 . . . . 16 GLY N . 19411 1 54 . 1 1 18 18 VAL H H 1 8.16 0.02 . 1 . . . . 17 VAL H . 19411 1 55 . 1 1 18 18 VAL CA C 13 55.7 0.3 . 1 . . . . 17 VAL CA . 19411 1 56 . 1 1 18 18 VAL CB C 13 28.5 0.3 . 1 . . . . 17 VAL CB . 19411 1 57 . 1 1 18 18 VAL N N 15 119.9 0.3 . 1 . . . . 17 VAL N . 19411 1 58 . 1 1 19 19 MET H H 1 8.30 0.02 . 1 . . . . 18 MET H . 19411 1 59 . 1 1 19 19 MET CA C 13 55.6 0.3 . 1 . . . . 18 MET CA . 19411 1 60 . 1 1 19 19 MET CB C 13 31.9 0.3 . 1 . . . . 18 MET CB . 19411 1 61 . 1 1 19 19 MET N N 15 120.8 0.3 . 1 . . . . 18 MET N . 19411 1 62 . 1 1 20 20 ASN H H 1 8.31 0.02 . 1 . . . . 19 ASN H . 19411 1 63 . 1 1 20 20 ASN CA C 13 53.1 0.3 . 1 . . . . 19 ASN CA . 19411 1 64 . 1 1 20 20 ASN CB C 13 38.4 0.3 . 1 . . . . 19 ASN CB . 19411 1 65 . 1 1 20 20 ASN N N 15 119.6 0.3 . 1 . . . . 19 ASN N . 19411 1 66 . 1 1 21 21 LYS H H 1 8.15 0.02 . 1 . . . . 20 LYS H . 19411 1 67 . 1 1 21 21 LYS CA C 13 56.2 0.3 . 1 . . . . 20 LYS CA . 19411 1 68 . 1 1 21 21 LYS CB C 13 31.9 0.3 . 1 . . . . 20 LYS CB . 19411 1 69 . 1 1 21 21 LYS N N 15 121.5 0.3 . 1 . . . . 20 LYS N . 19411 1 70 . 1 1 22 22 THR H H 1 8.26 0.02 . 1 . . . . 21 THR H . 19411 1 71 . 1 1 22 22 THR CA C 13 55.2 0.3 . 1 . . . . 21 THR CA . 19411 1 72 . 1 1 22 22 THR CB C 13 31.9 0.3 . 1 . . . . 21 THR CB . 19411 1 73 . 1 1 22 22 THR N N 15 120.6 0.3 . 1 . . . . 21 THR N . 19411 1 74 . 1 1 23 23 ASN H H 1 8.23 0.02 . 1 . . . . 22 ASN H . 19411 1 75 . 1 1 23 23 ASN CA C 13 45.1 0.3 . 1 . . . . 22 ASN CA . 19411 1 76 . 1 1 23 23 ASN N N 15 109.7 0.3 . 1 . . . . 22 ASN N . 19411 1 77 . 1 1 24 24 GLY H H 1 8.13 0.02 . 1 . . . . 23 GLY H . 19411 1 78 . 1 1 24 24 GLY CA C 13 45.0 0.3 . 1 . . . . 23 GLY CA . 19411 1 79 . 1 1 24 24 GLY N N 15 108.7 0.3 . 1 . . . . 23 GLY N . 19411 1 80 . 1 1 25 25 PHE H H 1 8.18 0.02 . 1 . . . . 24 PHE H . 19411 1 81 . 1 1 25 25 PHE CA C 13 57.4 0.3 . 1 . . . . 24 PHE CA . 19411 1 82 . 1 1 25 25 PHE CB C 13 38.3 0.3 . 1 . . . . 24 PHE CB . 19411 1 83 . 1 1 25 25 PHE N N 15 120.1 0.3 . 1 . . . . 24 PHE N . 19411 1 84 . 1 1 26 26 ASN H H 1 7.96 0.02 . 1 . . . . 25 ASN H . 19411 1 85 . 1 1 26 26 ASN CA C 13 54.8 0.3 . 1 . . . . 25 ASN CA . 19411 1 86 . 1 1 26 26 ASN CB C 13 40.0 0.3 . 1 . . . . 25 ASN CB . 19411 1 87 . 1 1 26 26 ASN N N 15 125.3 0.3 . 1 . . . . 25 ASN N . 19411 1 88 . 1 1 27 27 LEU H H 1 8.15 0.02 . 1 . . . . 26 LEU H . 19411 1 89 . 1 1 27 27 LEU CA C 13 56.2 0.3 . 1 . . . . 26 LEU CA . 19411 1 90 . 1 1 27 27 LEU CB C 13 41.4 0.3 . 1 . . . . 26 LEU CB . 19411 1 91 . 1 1 27 27 LEU N N 15 121.6 0.3 . 1 . . . . 26 LEU N . 19411 1 92 . 1 1 28 28 LYS H H 1 8.30 0.02 . 1 . . . . 27 LYS H . 19411 1 93 . 1 1 28 28 LYS CA C 13 56.2 0.3 . 1 . . . . 27 LYS CA . 19411 1 94 . 1 1 28 28 LYS CB C 13 32.0 0.3 . 1 . . . . 27 LYS CB . 19411 1 95 . 1 1 28 28 LYS N N 15 122.1 0.3 . 1 . . . . 27 LYS N . 19411 1 96 . 1 1 30 30 ARG H H 1 8.06 0.02 . 1 . . . . 29 ARG H . 19411 1 97 . 1 1 30 30 ARG CA C 13 55.1 0.3 . 1 . . . . 29 ARG CA . 19411 1 98 . 1 1 30 30 ARG CB C 13 31.0 0.3 . 1 . . . . 29 ARG CB . 19411 1 99 . 1 1 30 30 ARG N N 15 117.3 0.3 . 1 . . . . 29 ARG N . 19411 1 100 . 1 1 31 31 TYR H H 1 8.08 0.02 . 1 . . . . 30 TYR H . 19411 1 101 . 1 1 31 31 TYR CA C 13 57.8 0.3 . 1 . . . . 30 TYR CA . 19411 1 102 . 1 1 31 31 TYR CB C 13 37.9 0.3 . 1 . . . . 30 TYR CB . 19411 1 103 . 1 1 31 31 TYR N N 15 121.7 0.3 . 1 . . . . 30 TYR N . 19411 1 104 . 1 1 32 32 GLU H H 1 8.17 0.02 . 1 . . . . 31 GLU H . 19411 1 105 . 1 1 32 32 GLU CA C 13 53.0 0.3 . 1 . . . . 31 GLU CA . 19411 1 106 . 1 1 32 32 GLU CB C 13 28.5 0.3 . 1 . . . . 31 GLU CB . 19411 1 107 . 1 1 32 32 GLU N N 15 119.9 0.3 . 1 . . . . 31 GLU N . 19411 1 108 . 1 1 33 33 GLN H H 1 8.23 0.02 . 1 . . . . 32 GLN H . 19411 1 109 . 1 1 33 33 GLN CA C 13 55.9 0.3 . 1 . . . . 32 GLN CA . 19411 1 110 . 1 1 33 33 GLN CB C 13 28.4 0.3 . 1 . . . . 32 GLN CB . 19411 1 111 . 1 1 33 33 GLN N N 15 118.7 0.3 . 1 . . . . 32 GLN N . 19411 1 112 . 1 1 35 35 ASN H H 1 8.23 0.02 . 1 . . . . 34 ASN H . 19411 1 113 . 1 1 35 35 ASN CA C 13 52.7 0.3 . 1 . . . . 34 ASN CA . 19411 1 114 . 1 1 35 35 ASN CB C 13 38.3 0.3 . 1 . . . . 34 ASN CB . 19411 1 115 . 1 1 35 35 ASN N N 15 119.6 0.3 . 1 . . . . 34 ASN N . 19411 1 116 . 1 1 36 36 ASN H H 1 8.16 0.02 . 1 . . . . 35 ASN H . 19411 1 117 . 1 1 36 36 ASN CA C 13 56.4 0.3 . 1 . . . . 35 ASN CA . 19411 1 118 . 1 1 36 36 ASN CB C 13 62.8 0.3 . 1 . . . . 35 ASN CB . 19411 1 119 . 1 1 36 36 ASN N N 15 117.2 0.3 . 1 . . . . 35 ASN N . 19411 1 120 . 1 1 38 38 LEU H H 1 8.06 0.02 . 1 . . . . 37 LEU H . 19411 1 121 . 1 1 38 38 LEU CA C 13 55.0 0.3 . 1 . . . . 37 LEU CA . 19411 1 122 . 1 1 38 38 LEU CB C 13 41.0 0.3 . 1 . . . . 37 LEU CB . 19411 1 123 . 1 1 38 38 LEU N N 15 120.2 0.3 . 1 . . . . 37 LEU N . 19411 1 124 . 1 1 39 39 GLY H H 1 8.08 0.02 . 1 . . . . 38 GLY H . 19411 1 125 . 1 1 39 39 GLY CA C 13 45.0 0.3 . 1 . . . . 38 GLY CA . 19411 1 126 . 1 1 39 39 GLY N N 15 108.7 0.3 . 1 . . . . 38 GLY N . 19411 1 127 . 1 1 40 40 VAL H H 1 7.85 0.02 . 1 . . . . 39 VAL H . 19411 1 128 . 1 1 40 40 VAL CA C 13 62.0 0.3 . 1 . . . . 39 VAL CA . 19411 1 129 . 1 1 40 40 VAL CB C 13 31.5 0.3 . 1 . . . . 39 VAL CB . 19411 1 130 . 1 1 40 40 VAL N N 15 119.1 0.3 . 1 . . . . 39 VAL N . 19411 1 131 . 1 1 41 41 ILE H H 1 8.07 0.02 . 1 . . . . 40 ILE H . 19411 1 132 . 1 1 41 41 ILE CA C 13 61.0 0.3 . 1 . . . . 40 ILE CA . 19411 1 133 . 1 1 41 41 ILE CB C 13 37.4 0.3 . 1 . . . . 40 ILE CB . 19411 1 134 . 1 1 41 41 ILE N N 15 123.4 0.3 . 1 . . . . 40 ILE N . 19411 1 135 . 1 1 42 42 GLY H H 1 8.25 0.02 . 1 . . . . 41 GLY H . 19411 1 136 . 1 1 42 42 GLY CA C 13 44.9 0.3 . 1 . . . . 41 GLY CA . 19411 1 137 . 1 1 42 42 GLY N N 15 112.2 0.3 . 1 . . . . 41 GLY N . 19411 1 138 . 1 1 43 43 SER H H 1 7.97 0.02 . 1 . . . . 42 SER H . 19411 1 139 . 1 1 43 43 SER CA C 13 57.9 0.3 . 1 . . . . 42 SER CA . 19411 1 140 . 1 1 43 43 SER CB C 13 63.3 0.3 . 1 . . . . 42 SER CB . 19411 1 141 . 1 1 43 43 SER N N 15 115.6 0.3 . 1 . . . . 42 SER N . 19411 1 142 . 1 1 44 44 PHE H H 1 8.00 0.02 . 1 . . . . 43 PHE H . 19411 1 143 . 1 1 44 44 PHE CA C 13 55.4 0.3 . 1 . . . . 43 PHE CA . 19411 1 144 . 1 1 44 44 PHE CB C 13 37.7 0.3 . 1 . . . . 43 PHE CB . 19411 1 145 . 1 1 44 44 PHE N N 15 121.5 0.3 . 1 . . . . 43 PHE N . 19411 1 146 . 1 1 45 45 THR H H 1 8.14 0.02 . 1 . . . . 44 THR H . 19411 1 147 . 1 1 45 45 THR CA C 13 61.3 0.3 . 1 . . . . 44 THR CA . 19411 1 148 . 1 1 45 45 THR CB C 13 69.2 0.3 . 1 . . . . 44 THR CB . 19411 1 149 . 1 1 45 45 THR N N 15 115.1 0.3 . 1 . . . . 44 THR N . 19411 1 150 . 1 1 46 46 TYR H H 1 8.02 0.02 . 1 . . . . 45 TYR H . 19411 1 151 . 1 1 46 46 TYR CA C 13 57.3 0.3 . 1 . . . . 45 TYR CA . 19411 1 152 . 1 1 46 46 TYR CB C 13 37.8 0.3 . 1 . . . . 45 TYR CB . 19411 1 153 . 1 1 46 46 TYR N N 15 121.8 0.3 . 1 . . . . 45 TYR N . 19411 1 154 . 1 1 47 47 THR H H 1 7.94 0.02 . 1 . . . . 46 THR H . 19411 1 155 . 1 1 47 47 THR CA C 13 61.3 0.3 . 1 . . . . 46 THR CA . 19411 1 156 . 1 1 47 47 THR CB C 13 69.4 0.3 . 1 . . . . 46 THR CB . 19411 1 157 . 1 1 47 47 THR N N 15 115.4 0.3 . 1 . . . . 46 THR N . 19411 1 158 . 1 1 48 48 GLU H H 1 8.28 0.02 . 1 . . . . 47 GLU H . 19411 1 159 . 1 1 48 48 GLU CA C 13 56.5 0.3 . 1 . . . . 47 GLU CA . 19411 1 160 . 1 1 48 48 GLU CB C 13 29.4 0.3 . 1 . . . . 47 GLU CB . 19411 1 161 . 1 1 48 48 GLU N N 15 123.6 0.3 . 1 . . . . 47 GLU N . 19411 1 162 . 1 1 49 49 LYS H H 1 8.21 0.02 . 1 . . . . 48 LYS H . 19411 1 163 . 1 1 49 49 LYS CA C 13 56.3 0.3 . 1 . . . . 48 LYS CA . 19411 1 164 . 1 1 49 49 LYS CB C 13 31.9 0.3 . 1 . . . . 48 LYS CB . 19411 1 165 . 1 1 49 49 LYS N N 15 122.2 0.3 . 1 . . . . 48 LYS N . 19411 1 166 . 1 1 50 50 ASP H H 1 8.16 0.02 . 1 . . . . 49 ASP H . 19411 1 167 . 1 1 50 50 ASP CA C 13 58.2 0.3 . 1 . . . . 49 ASP CA . 19411 1 168 . 1 1 50 50 ASP CB C 13 63.2 0.3 . 1 . . . . 49 ASP CB . 19411 1 169 . 1 1 50 50 ASP N N 15 116.3 0.3 . 1 . . . . 49 ASP N . 19411 1 170 . 1 1 51 51 ARG H H 1 8.24 0.02 . 1 . . . . 50 ARG H . 19411 1 171 . 1 1 51 51 ARG CA C 13 56.0 0.3 . 1 . . . . 50 ARG CA . 19411 1 172 . 1 1 51 51 ARG CB C 13 29.7 0.3 . 1 . . . . 50 ARG CB . 19411 1 173 . 1 1 51 51 ARG N N 15 123.0 0.3 . 1 . . . . 50 ARG N . 19411 1 174 . 1 1 52 52 THR H H 1 8.02 0.02 . 1 . . . . 51 THR H . 19411 1 175 . 1 1 52 52 THR CA C 13 61.4 0.3 . 1 . . . . 51 THR CA . 19411 1 176 . 1 1 52 52 THR CB C 13 69.4 0.3 . 1 . . . . 51 THR CB . 19411 1 177 . 1 1 52 52 THR N N 15 114.4 0.3 . 1 . . . . 51 THR N . 19411 1 178 . 1 1 53 53 ALA H H 1 8.18 0.02 . 1 . . . . 52 ALA H . 19411 1 179 . 1 1 53 53 ALA CA C 13 52.3 0.3 . 1 . . . . 52 ALA CA . 19411 1 180 . 1 1 53 53 ALA CB C 13 18.3 0.3 . 1 . . . . 52 ALA CB . 19411 1 181 . 1 1 53 53 ALA N N 15 126.1 0.3 . 1 . . . . 52 ALA N . 19411 1 182 . 1 1 54 54 SER H H 1 8.20 0.02 . 1 . . . . 53 SER H . 19411 1 183 . 1 1 54 54 SER CA C 13 57.8 0.3 . 1 . . . . 53 SER CA . 19411 1 184 . 1 1 54 54 SER CB C 13 63.1 0.3 . 1 . . . . 53 SER CB . 19411 1 185 . 1 1 54 54 SER N N 15 115.0 0.3 . 1 . . . . 53 SER N . 19411 1 186 . 1 1 55 55 SER H H 1 8.17 0.02 . 1 . . . . 54 SER H . 19411 1 187 . 1 1 55 55 SER CA C 13 56.5 0.3 . 1 . . . . 54 SER CA . 19411 1 188 . 1 1 55 55 SER CB C 13 63.1 0.3 . 1 . . . . 54 SER CB . 19411 1 189 . 1 1 55 55 SER N N 15 116.9 0.3 . 1 . . . . 54 SER N . 19411 1 190 . 1 1 56 56 GLY H H 1 8.27 0.02 . 1 . . . . 55 GLY H . 19411 1 191 . 1 1 56 56 GLY CA C 13 45.1 0.3 . 1 . . . . 55 GLY CA . 19411 1 192 . 1 1 56 56 GLY N N 15 110.6 0.3 . 1 . . . . 55 GLY N . 19411 1 193 . 1 1 57 57 ASP H H 1 8.04 0.02 . 1 . . . . 56 ASP H . 19411 1 194 . 1 1 57 57 ASP CA C 13 54.0 0.3 . 1 . . . . 56 ASP CA . 19411 1 195 . 1 1 57 57 ASP CB C 13 40.6 0.3 . 1 . . . . 56 ASP CB . 19411 1 196 . 1 1 57 57 ASP N N 15 120.6 0.3 . 1 . . . . 56 ASP N . 19411 1 197 . 1 1 58 58 TYR H H 1 7.99 0.02 . 1 . . . . 57 TYR H . 19411 1 198 . 1 1 58 58 TYR CA C 13 57.8 0.3 . 1 . . . . 57 TYR CA . 19411 1 199 . 1 1 58 58 TYR CB C 13 37.7 0.3 . 1 . . . . 57 TYR CB . 19411 1 200 . 1 1 58 58 TYR N N 15 120.1 0.3 . 1 . . . . 57 TYR N . 19411 1 201 . 1 1 59 59 ASN H H 1 7.95 0.02 . 1 . . . . 58 ASN H . 19411 1 202 . 1 1 59 59 ASN CA C 13 54.5 0.3 . 1 . . . . 58 ASN CA . 19411 1 203 . 1 1 59 59 ASN CB C 13 41.5 0.3 . 1 . . . . 58 ASN CB . 19411 1 204 . 1 1 59 59 ASN N N 15 121.0 0.3 . 1 . . . . 58 ASN N . 19411 1 205 . 1 1 61 61 ASN H H 1 8.16 0.02 . 1 . . . . 60 ASN H . 19411 1 206 . 1 1 61 61 ASN CA C 13 55.2 0.3 . 1 . . . . 60 ASN CA . 19411 1 207 . 1 1 61 61 ASN CB C 13 38.3 0.3 . 1 . . . . 60 ASN CB . 19411 1 208 . 1 1 61 61 ASN N N 15 121.3 0.3 . 1 . . . . 60 ASN N . 19411 1 209 . 1 1 62 62 GLN H H 1 8.17 0.02 . 1 . . . . 61 GLN H . 19411 1 210 . 1 1 62 62 GLN CA C 13 57.4 0.3 . 1 . . . . 61 GLN CA . 19411 1 211 . 1 1 62 62 GLN CB C 13 28.7 0.3 . 1 . . . . 61 GLN CB . 19411 1 212 . 1 1 62 62 GLN N N 15 120.2 0.3 . 1 . . . . 61 GLN N . 19411 1 213 . 1 1 64 64 TYR H H 1 7.95 0.02 . 1 . . . . 63 TYR H . 19411 1 214 . 1 1 64 64 TYR CA C 13 57.7 0.3 . 1 . . . . 63 TYR CA . 19411 1 215 . 1 1 64 64 TYR CB C 13 37.9 0.3 . 1 . . . . 63 TYR CB . 19411 1 216 . 1 1 64 64 TYR N N 15 120.9 0.3 . 1 . . . . 63 TYR N . 19411 1 217 . 1 1 65 65 GLY H H 1 7.79 0.02 . 1 . . . . 64 GLY H . 19411 1 218 . 1 1 65 65 GLY CA C 13 45.0 0.3 . 1 . . . . 64 GLY CA . 19411 1 219 . 1 1 65 65 GLY N N 15 109.2 0.3 . 1 . . . . 64 GLY N . 19411 1 220 . 1 1 66 66 ILE H H 1 7.93 0.02 . 1 . . . . 65 ILE H . 19411 1 221 . 1 1 66 66 ILE CA C 13 60.9 0.3 . 1 . . . . 65 ILE CA . 19411 1 222 . 1 1 66 66 ILE CB C 13 37.7 0.3 . 1 . . . . 65 ILE CB . 19411 1 223 . 1 1 66 66 ILE N N 15 119.6 0.3 . 1 . . . . 65 ILE N . 19411 1 224 . 1 1 67 67 THR H H 1 8.02 0.02 . 1 . . . . 66 THR H . 19411 1 225 . 1 1 67 67 THR CA C 13 61.1 0.3 . 1 . . . . 66 THR CA . 19411 1 226 . 1 1 67 67 THR CB C 13 69.3 0.3 . 1 . . . . 66 THR CB . 19411 1 227 . 1 1 67 67 THR N N 15 116.4 0.3 . 1 . . . . 66 THR N . 19411 1 228 . 1 1 68 68 ALA H H 1 8.05 0.02 . 1 . . . . 67 ALA H . 19411 1 229 . 1 1 68 68 ALA CA C 13 51.8 0.3 . 1 . . . . 67 ALA CA . 19411 1 230 . 1 1 68 68 ALA CB C 13 18.8 0.3 . 1 . . . . 67 ALA CB . 19411 1 231 . 1 1 68 68 ALA N N 15 125.8 0.3 . 1 . . . . 67 ALA N . 19411 1 232 . 1 1 69 69 GLY H H 1 7.98 0.02 . 1 . . . . 68 GLY H . 19411 1 233 . 1 1 69 69 GLY CA C 13 44.1 0.3 . 1 . . . . 68 GLY CA . 19411 1 234 . 1 1 69 69 GLY N N 15 107.9 0.3 . 1 . . . . 68 GLY N . 19411 1 235 . 1 1 71 71 ALA H H 1 8.28 0.02 . 1 . . . . 70 ALA H . 19411 1 236 . 1 1 71 71 ALA CA C 13 52.2 0.3 . 1 . . . . 70 ALA CA . 19411 1 237 . 1 1 71 71 ALA CB C 13 18.2 0.3 . 1 . . . . 70 ALA CB . 19411 1 238 . 1 1 71 71 ALA N N 15 123.3 0.3 . 1 . . . . 70 ALA N . 19411 1 239 . 1 1 72 72 TYR H H 1 7.75 0.02 . 1 . . . . 71 TYR H . 19411 1 240 . 1 1 72 72 TYR CA C 13 57.3 0.3 . 1 . . . . 71 TYR CA . 19411 1 241 . 1 1 72 72 TYR CB C 13 37.5 0.3 . 1 . . . . 71 TYR CB . 19411 1 242 . 1 1 72 72 TYR N N 15 117.7 0.3 . 1 . . . . 71 TYR N . 19411 1 243 . 1 1 73 73 ARG H H 1 8.30 0.02 . 1 . . . . 72 ARG H . 19411 1 244 . 1 1 73 73 ARG CA C 13 55.6 0.3 . 1 . . . . 72 ARG CA . 19411 1 245 . 1 1 73 73 ARG CB C 13 32.0 0.3 . 1 . . . . 72 ARG CB . 19411 1 246 . 1 1 73 73 ARG N N 15 121.1 0.3 . 1 . . . . 72 ARG N . 19411 1 247 . 1 1 74 74 ILE H H 1 8.00 0.02 . 1 . . . . 73 ILE H . 19411 1 248 . 1 1 74 74 ILE CA C 13 61.7 0.3 . 1 . . . . 73 ILE CA . 19411 1 249 . 1 1 74 74 ILE CB C 13 39.7 0.3 . 1 . . . . 73 ILE CB . 19411 1 250 . 1 1 74 74 ILE N N 15 121.9 0.3 . 1 . . . . 73 ILE N . 19411 1 251 . 1 1 76 76 ASP H H 1 8.18 0.02 . 1 . . . . 75 ASP H . 19411 1 252 . 1 1 76 76 ASP CA C 13 55.6 0.3 . 1 . . . . 75 ASP CA . 19411 1 253 . 1 1 76 76 ASP CB C 13 41.1 0.3 . 1 . . . . 75 ASP CB . 19411 1 254 . 1 1 76 76 ASP N N 15 120.3 0.3 . 1 . . . . 75 ASP N . 19411 1 255 . 1 1 77 77 TRP H H 1 7.81 0.02 . 1 . . . . 76 TRP H . 19411 1 256 . 1 1 77 77 TRP CA C 13 56.6 0.3 . 1 . . . . 76 TRP CA . 19411 1 257 . 1 1 77 77 TRP CB C 13 29.3 0.3 . 1 . . . . 76 TRP CB . 19411 1 258 . 1 1 77 77 TRP N N 15 120.5 0.3 . 1 . . . . 76 TRP N . 19411 1 259 . 1 1 78 78 ALA H H 1 8.13 0.02 . 1 . . . . 77 ALA H . 19411 1 260 . 1 1 78 78 ALA CA C 13 52.7 0.3 . 1 . . . . 77 ALA CA . 19411 1 261 . 1 1 78 78 ALA CB C 13 18.2 0.3 . 1 . . . . 77 ALA CB . 19411 1 262 . 1 1 78 78 ALA N N 15 123.8 0.3 . 1 . . . . 77 ALA N . 19411 1 263 . 1 1 79 79 SER H H 1 7.80 0.02 . 1 . . . . 78 SER H . 19411 1 264 . 1 1 79 79 SER CA C 13 58.8 0.3 . 1 . . . . 78 SER CA . 19411 1 265 . 1 1 79 79 SER CB C 13 62.9 0.3 . 1 . . . . 78 SER CB . 19411 1 266 . 1 1 79 79 SER N N 15 113.6 0.3 . 1 . . . . 78 SER N . 19411 1 267 . 1 1 80 80 ILE H H 1 7.72 0.02 . 1 . . . . 79 ILE H . 19411 1 268 . 1 1 80 80 ILE CA C 13 61.9 0.3 . 1 . . . . 79 ILE CA . 19411 1 269 . 1 1 80 80 ILE CB C 13 39.2 0.3 . 1 . . . . 79 ILE CB . 19411 1 270 . 1 1 80 80 ILE N N 15 120.8 0.3 . 1 . . . . 79 ILE N . 19411 1 271 . 1 1 82 82 GLY H H 1 7.83 0.02 . 1 . . . . 81 GLY H . 19411 1 272 . 1 1 82 82 GLY CA C 13 45.1 0.3 . 1 . . . . 81 GLY CA . 19411 1 273 . 1 1 82 82 GLY N N 15 108.5 0.3 . 1 . . . . 81 GLY N . 19411 1 274 . 1 1 83 83 VAL H H 1 7.79 0.02 . 1 . . . . 82 VAL H . 19411 1 275 . 1 1 83 83 VAL CA C 13 61.9 0.3 . 1 . . . . 82 VAL CA . 19411 1 276 . 1 1 83 83 VAL CB C 13 31.8 0.3 . 1 . . . . 82 VAL CB . 19411 1 277 . 1 1 83 83 VAL N N 15 118.8 0.3 . 1 . . . . 82 VAL N . 19411 1 278 . 1 1 84 84 VAL H H 1 7.83 0.02 . 1 . . . . 83 VAL H . 19411 1 279 . 1 1 84 84 VAL CA C 13 61.8 0.3 . 1 . . . . 83 VAL CA . 19411 1 280 . 1 1 84 84 VAL CB C 13 31.8 0.3 . 1 . . . . 83 VAL CB . 19411 1 281 . 1 1 84 84 VAL N N 15 119.6 0.3 . 1 . . . . 83 VAL N . 19411 1 282 . 1 1 85 85 GLY H H 1 8.20 0.02 . 1 . . . . 84 GLY H . 19411 1 283 . 1 1 85 85 GLY CA C 13 44.9 0.3 . 1 . . . . 84 GLY CA . 19411 1 284 . 1 1 85 85 GLY N N 15 111.7 0.3 . 1 . . . . 84 GLY N . 19411 1 285 . 1 1 86 86 VAL H H 1 7.84 0.02 . 1 . . . . 85 VAL H . 19411 1 286 . 1 1 86 86 VAL CA C 13 61.6 0.3 . 1 . . . . 85 VAL CA . 19411 1 287 . 1 1 86 86 VAL CB C 13 31.8 0.3 . 1 . . . . 85 VAL CB . 19411 1 288 . 1 1 86 86 VAL N N 15 118.5 0.3 . 1 . . . . 85 VAL N . 19411 1 289 . 1 1 87 87 GLY H H 1 8.31 0.02 . 1 . . . . 86 GLY H . 19411 1 290 . 1 1 87 87 GLY CA C 13 44.8 0.3 . 1 . . . . 86 GLY CA . 19411 1 291 . 1 1 87 87 GLY N N 15 111.5 0.3 . 1 . . . . 86 GLY N . 19411 1 292 . 1 1 88 88 TYR H H 1 8.03 0.02 . 1 . . . . 87 TYR H . 19411 1 293 . 1 1 88 88 TYR CA C 13 57.8 0.3 . 1 . . . . 87 TYR CA . 19411 1 294 . 1 1 88 88 TYR CB C 13 38.0 0.3 . 1 . . . . 87 TYR CB . 19411 1 295 . 1 1 88 88 TYR N N 15 120.0 0.3 . 1 . . . . 87 TYR N . 19411 1 296 . 1 1 89 89 GLY H H 1 8.10 0.02 . 1 . . . . 88 GLY H . 19411 1 297 . 1 1 89 89 GLY CA C 13 44.9 0.3 . 1 . . . . 88 GLY CA . 19411 1 298 . 1 1 89 89 GLY N N 15 108.9 0.3 . 1 . . . . 88 GLY N . 19411 1 299 . 1 1 90 90 LYS H H 1 7.89 0.02 . 1 . . . . 89 LYS H . 19411 1 300 . 1 1 90 90 LYS CA C 13 55.9 0.3 . 1 . . . . 89 LYS CA . 19411 1 301 . 1 1 90 90 LYS CB C 13 32.1 0.3 . 1 . . . . 89 LYS CB . 19411 1 302 . 1 1 90 90 LYS N N 15 120.6 0.3 . 1 . . . . 89 LYS N . 19411 1 303 . 1 1 93 93 THR H H 1 7.86 0.02 . 1 . . . . 92 THR H . 19411 1 304 . 1 1 93 93 THR CA C 13 61.3 0.3 . 1 . . . . 92 THR CA . 19411 1 305 . 1 1 93 93 THR CB C 13 69.7 0.3 . 1 . . . . 92 THR CB . 19411 1 306 . 1 1 93 93 THR N N 15 115.5 0.3 . 1 . . . . 92 THR N . 19411 1 307 . 1 1 94 94 THR H H 1 8.00 0.02 . 1 . . . . 93 THR H . 19411 1 308 . 1 1 94 94 THR CA C 13 61.4 0.3 . 1 . . . . 93 THR CA . 19411 1 309 . 1 1 94 94 THR CB C 13 69.4 0.3 . 1 . . . . 93 THR CB . 19411 1 310 . 1 1 94 94 THR N N 15 113.8 0.3 . 1 . . . . 93 THR N . 19411 1 311 . 1 1 95 95 GLU H H 1 8.25 0.02 . 1 . . . . 94 GLU H . 19411 1 312 . 1 1 95 95 GLU CA C 13 56.0 0.3 . 1 . . . . 94 GLU CA . 19411 1 313 . 1 1 95 95 GLU CB C 13 29.7 0.3 . 1 . . . . 94 GLU CB . 19411 1 314 . 1 1 95 95 GLU N N 15 123.1 0.3 . 1 . . . . 94 GLU N . 19411 1 315 . 1 1 96 96 TYR H H 1 8.00 0.02 . 1 . . . . 95 TYR H . 19411 1 316 . 1 1 96 96 TYR CA C 13 55.5 0.3 . 1 . . . . 95 TYR CA . 19411 1 317 . 1 1 96 96 TYR CB C 13 37.5 0.3 . 1 . . . . 95 TYR CB . 19411 1 318 . 1 1 96 96 TYR N N 15 121.4 0.3 . 1 . . . . 95 TYR N . 19411 1 319 . 1 1 100 100 LYS H H 1 8.25 0.02 . 1 . . . . 99 LYS H . 19411 1 320 . 1 1 100 100 LYS CA C 13 57.0 0.3 . 1 . . . . 99 LYS CA . 19411 1 321 . 1 1 100 100 LYS CB C 13 33.4 0.3 . 1 . . . . 99 LYS CB . 19411 1 322 . 1 1 100 100 LYS N N 15 121.3 0.3 . 1 . . . . 99 LYS N . 19411 1 323 . 1 1 101 101 HIS H H 1 8.22 0.02 . 1 . . . . 100 HIS H . 19411 1 324 . 1 1 101 101 HIS CA C 13 56.3 0.3 . 1 . . . . 100 HIS CA . 19411 1 325 . 1 1 101 101 HIS CB C 13 29.4 0.3 . 1 . . . . 100 HIS CB . 19411 1 326 . 1 1 101 101 HIS N N 15 121.4 0.3 . 1 . . . . 100 HIS N . 19411 1 327 . 1 1 102 102 ASP H H 1 8.33 0.02 . 1 . . . . 101 ASP H . 19411 1 328 . 1 1 102 102 ASP CA C 13 53.9 0.3 . 1 . . . . 101 ASP CA . 19411 1 329 . 1 1 102 102 ASP CB C 13 40.7 0.3 . 1 . . . . 101 ASP CB . 19411 1 330 . 1 1 102 102 ASP N N 15 121.5 0.3 . 1 . . . . 101 ASP N . 19411 1 331 . 1 1 103 103 THR H H 1 8.05 0.02 . 1 . . . . 102 THR H . 19411 1 332 . 1 1 103 103 THR CA C 13 61.6 0.3 . 1 . . . . 102 THR CA . 19411 1 333 . 1 1 103 103 THR CB C 13 69.0 0.3 . 1 . . . . 102 THR CB . 19411 1 334 . 1 1 103 103 THR N N 15 114.1 0.3 . 1 . . . . 102 THR N . 19411 1 335 . 1 1 104 104 SER H H 1 8.28 0.02 . 1 . . . . 103 SER H . 19411 1 336 . 1 1 104 104 SER CA C 13 58.5 0.3 . 1 . . . . 103 SER CA . 19411 1 337 . 1 1 104 104 SER CB C 13 63.2 0.3 . 1 . . . . 103 SER CB . 19411 1 338 . 1 1 104 104 SER N N 15 117.9 0.3 . 1 . . . . 103 SER N . 19411 1 339 . 1 1 105 105 ASP H H 1 8.10 0.02 . 1 . . . . 104 ASP H . 19411 1 340 . 1 1 105 105 ASP CA C 13 54.1 0.3 . 1 . . . . 104 ASP CA . 19411 1 341 . 1 1 105 105 ASP CB C 13 40.7 0.3 . 1 . . . . 104 ASP CB . 19411 1 342 . 1 1 105 105 ASP N N 15 122.0 0.3 . 1 . . . . 104 ASP N . 19411 1 343 . 1 1 106 106 TYR H H 1 8.22 0.02 . 1 . . . . 105 TYR H . 19411 1 344 . 1 1 106 106 TYR CA C 13 56.3 0.3 . 1 . . . . 105 TYR CA . 19411 1 345 . 1 1 106 106 TYR CB C 13 37.4 0.3 . 1 . . . . 105 TYR CB . 19411 1 346 . 1 1 106 106 TYR N N 15 121.2 0.3 . 1 . . . . 105 TYR N . 19411 1 347 . 1 1 107 107 GLY H H 1 8.21 0.02 . 1 . . . . 106 GLY H . 19411 1 348 . 1 1 107 107 GLY CA C 13 45.0 0.3 . 1 . . . . 106 GLY CA . 19411 1 349 . 1 1 107 107 GLY N N 15 110.2 0.3 . 1 . . . . 106 GLY N . 19411 1 350 . 1 1 108 108 PHE H H 1 8.03 0.02 . 1 . . . . 107 PHE H . 19411 1 351 . 1 1 108 108 PHE CA C 13 57.3 0.3 . 1 . . . . 107 PHE CA . 19411 1 352 . 1 1 108 108 PHE CB C 13 38.4 0.3 . 1 . . . . 107 PHE CB . 19411 1 353 . 1 1 108 108 PHE N N 15 120.0 0.3 . 1 . . . . 107 PHE N . 19411 1 354 . 1 1 109 109 SER H H 1 8.08 0.02 . 1 . . . . 108 SER H . 19411 1 355 . 1 1 109 109 SER CA C 13 57.7 0.3 . 1 . . . . 108 SER CA . 19411 1 356 . 1 1 109 109 SER CB C 13 63.5 0.3 . 1 . . . . 108 SER CB . 19411 1 357 . 1 1 109 109 SER N N 15 117.0 0.3 . 1 . . . . 108 SER N . 19411 1 358 . 1 1 110 110 TYR H H 1 8.06 0.02 . 1 . . . . 109 TYR H . 19411 1 359 . 1 1 110 110 TYR CA C 13 58.1 0.3 . 1 . . . . 109 TYR CA . 19411 1 360 . 1 1 110 110 TYR CB C 13 37.8 0.3 . 1 . . . . 109 TYR CB . 19411 1 361 . 1 1 110 110 TYR N N 15 122.2 0.3 . 1 . . . . 109 TYR N . 19411 1 362 . 1 1 111 111 GLY H H 1 8.15 0.02 . 1 . . . . 110 GLY H . 19411 1 363 . 1 1 111 111 GLY CA C 13 45.1 0.3 . 1 . . . . 110 GLY CA . 19411 1 364 . 1 1 111 111 GLY N N 15 110.0 0.3 . 1 . . . . 110 GLY N . 19411 1 365 . 1 1 112 112 ALA H H 1 7.96 0.02 . 1 . . . . 111 ALA H . 19411 1 366 . 1 1 112 112 ALA CA C 13 52.2 0.3 . 1 . . . . 111 ALA CA . 19411 1 367 . 1 1 112 112 ALA CB C 13 18.3 0.3 . 1 . . . . 111 ALA CB . 19411 1 368 . 1 1 112 112 ALA N N 15 123.8 0.3 . 1 . . . . 111 ALA N . 19411 1 369 . 1 1 113 113 GLY H H 1 8.23 0.02 . 1 . . . . 112 GLY H . 19411 1 370 . 1 1 113 113 GLY CA C 13 45.0 0.3 . 1 . . . . 112 GLY CA . 19411 1 371 . 1 1 113 113 GLY N N 15 107.6 0.3 . 1 . . . . 112 GLY N . 19411 1 372 . 1 1 114 114 LEU H H 1 7.88 0.02 . 1 . . . . 113 LEU H . 19411 1 373 . 1 1 114 114 LEU CA C 13 54.7 0.3 . 1 . . . . 113 LEU CA . 19411 1 374 . 1 1 114 114 LEU CB C 13 41.3 0.3 . 1 . . . . 113 LEU CB . 19411 1 375 . 1 1 114 114 LEU N N 15 121.3 0.3 . 1 . . . . 113 LEU N . 19411 1 376 . 1 1 116 116 PHE H H 1 8.13 0.02 . 1 . . . . 115 PHE H . 19411 1 377 . 1 1 116 116 PHE CA C 13 57.1 0.3 . 1 . . . . 115 PHE CA . 19411 1 378 . 1 1 116 116 PHE CB C 13 38.3 0.3 . 1 . . . . 115 PHE CB . 19411 1 379 . 1 1 116 116 PHE N N 15 121.4 0.3 . 1 . . . . 115 PHE N . 19411 1 380 . 1 1 117 117 ASN H H 1 8.29 0.02 . 1 . . . . 116 ASN H . 19411 1 381 . 1 1 117 117 ASN CA C 13 53.9 0.3 . 1 . . . . 116 ASN CA . 19411 1 382 . 1 1 117 117 ASN CB C 13 40.7 0.3 . 1 . . . . 116 ASN CB . 19411 1 383 . 1 1 117 117 ASN N N 15 121.9 0.3 . 1 . . . . 116 ASN N . 19411 1 384 . 1 1 119 119 MET H H 1 7.95 0.02 . 1 . . . . 118 MET H . 19411 1 385 . 1 1 119 119 MET CA C 13 57.4 0.3 . 1 . . . . 118 MET CA . 19411 1 386 . 1 1 119 119 MET CB C 13 33.1 0.3 . 1 . . . . 118 MET CB . 19411 1 387 . 1 1 119 119 MET N N 15 120.1 0.3 . 1 . . . . 118 MET N . 19411 1 388 . 1 1 120 120 GLU H H 1 8.00 0.02 . 1 . . . . 119 GLU H . 19411 1 389 . 1 1 120 120 GLU CA C 13 55.7 0.3 . 1 . . . . 119 GLU CA . 19411 1 390 . 1 1 120 120 GLU CB C 13 28.4 0.3 . 1 . . . . 119 GLU CB . 19411 1 391 . 1 1 120 120 GLU N N 15 120.5 0.3 . 1 . . . . 119 GLU N . 19411 1 392 . 1 1 121 121 ASN H H 1 8.26 0.02 . 1 . . . . 120 ASN H . 19411 1 393 . 1 1 121 121 ASN CA C 13 53.1 0.3 . 1 . . . . 120 ASN CA . 19411 1 394 . 1 1 121 121 ASN CB C 13 38.2 0.3 . 1 . . . . 120 ASN CB . 19411 1 395 . 1 1 121 121 ASN N N 15 118.8 0.3 . 1 . . . . 120 ASN N . 19411 1 396 . 1 1 122 122 VAL H H 1 7.83 0.02 . 1 . . . . 121 VAL H . 19411 1 397 . 1 1 122 122 VAL CA C 13 61.9 0.3 . 1 . . . . 121 VAL CA . 19411 1 398 . 1 1 122 122 VAL CB C 13 31.6 0.3 . 1 . . . . 121 VAL CB . 19411 1 399 . 1 1 122 122 VAL N N 15 119.9 0.3 . 1 . . . . 121 VAL N . 19411 1 400 . 1 1 123 123 ALA H H 1 8.17 0.02 . 1 . . . . 122 ALA H . 19411 1 401 . 1 1 123 123 ALA CA C 13 52.5 0.3 . 1 . . . . 122 ALA CA . 19411 1 402 . 1 1 123 123 ALA CB C 13 18.3 0.3 . 1 . . . . 122 ALA CB . 19411 1 403 . 1 1 123 123 ALA N N 15 124.0 0.3 . 1 . . . . 122 ALA N . 19411 1 404 . 1 1 124 124 LEU H H 1 7.94 0.02 . 1 . . . . 123 LEU H . 19411 1 405 . 1 1 124 124 LEU CA C 13 53.0 0.3 . 1 . . . . 123 LEU CA . 19411 1 406 . 1 1 124 124 LEU N N 15 122.5 0.3 . 1 . . . . 123 LEU N . 19411 1 407 . 1 1 126 126 PHE H H 1 8.00 0.02 . 1 . . . . 125 PHE H . 19411 1 408 . 1 1 126 126 PHE CA C 13 57.9 0.3 . 1 . . . . 125 PHE CA . 19411 1 409 . 1 1 126 126 PHE CB C 13 37.7 0.3 . 1 . . . . 125 PHE CB . 19411 1 410 . 1 1 126 126 PHE N N 15 120.5 0.3 . 1 . . . . 125 PHE N . 19411 1 411 . 1 1 128 128 TYR H H 1 8.17 0.02 . 1 . . . . 127 TYR H . 19411 1 412 . 1 1 128 128 TYR CA C 13 57.9 0.3 . 1 . . . . 127 TYR CA . 19411 1 413 . 1 1 128 128 TYR CB C 13 38.0 0.3 . 1 . . . . 127 TYR CB . 19411 1 414 . 1 1 128 128 TYR N N 15 122.7 0.3 . 1 . . . . 127 TYR N . 19411 1 415 . 1 1 129 129 GLU H H 1 8.27 0.02 . 1 . . . . 128 GLU H . 19411 1 416 . 1 1 129 129 GLU CA C 13 56.1 0.3 . 1 . . . . 128 GLU CA . 19411 1 417 . 1 1 129 129 GLU CB C 13 29.5 0.3 . 1 . . . . 128 GLU CB . 19411 1 418 . 1 1 129 129 GLU N N 15 122.4 0.3 . 1 . . . . 128 GLU N . 19411 1 419 . 1 1 130 130 GLN H H 1 8.45 0.02 . 1 . . . . 129 GLN H . 19411 1 420 . 1 1 130 130 GLN CA C 13 56.2 0.3 . 1 . . . . 129 GLN CA . 19411 1 421 . 1 1 130 130 GLN CB C 13 29.4 0.3 . 1 . . . . 129 GLN CB . 19411 1 422 . 1 1 130 130 GLN N N 15 122.2 0.3 . 1 . . . . 129 GLN N . 19411 1 423 . 1 1 131 131 SER H H 1 8.06 0.02 . 1 . . . . 130 SER H . 19411 1 424 . 1 1 131 131 SER CA C 13 58.7 0.3 . 1 . . . . 130 SER CA . 19411 1 425 . 1 1 131 131 SER CB C 13 63.0 0.3 . 1 . . . . 130 SER CB . 19411 1 426 . 1 1 131 131 SER N N 15 115.7 0.3 . 1 . . . . 130 SER N . 19411 1 427 . 1 1 132 132 ARG H H 1 8.23 0.02 . 1 . . . . 131 ARG H . 19411 1 428 . 1 1 132 132 ARG CA C 13 56.1 0.3 . 1 . . . . 131 ARG CA . 19411 1 429 . 1 1 132 132 ARG CB C 13 31.6 0.3 . 1 . . . . 131 ARG CB . 19411 1 430 . 1 1 132 132 ARG N N 15 122.2 0.3 . 1 . . . . 131 ARG N . 19411 1 431 . 1 1 133 133 ILE H H 1 7.91 0.02 . 1 . . . . 132 ILE H . 19411 1 432 . 1 1 133 133 ILE CA C 13 61.0 0.3 . 1 . . . . 132 ILE CA . 19411 1 433 . 1 1 133 133 ILE CB C 13 37.6 0.3 . 1 . . . . 132 ILE CB . 19411 1 434 . 1 1 133 133 ILE N N 15 120.6 0.3 . 1 . . . . 132 ILE N . 19411 1 435 . 1 1 134 134 ARG H H 1 8.07 0.02 . 1 . . . . 133 ARG H . 19411 1 436 . 1 1 134 134 ARG CA C 13 55.0 0.3 . 1 . . . . 133 ARG CA . 19411 1 437 . 1 1 134 134 ARG CB C 13 31.5 0.3 . 1 . . . . 133 ARG CB . 19411 1 438 . 1 1 134 134 ARG N N 15 123.1 0.3 . 1 . . . . 133 ARG N . 19411 1 439 . 1 1 135 135 SER H H 1 8.21 0.02 . 1 . . . . 134 SER H . 19411 1 440 . 1 1 135 135 SER CA C 13 56.2 0.3 . 1 . . . . 134 SER CA . 19411 1 441 . 1 1 135 135 SER CB C 13 62.9 0.3 . 1 . . . . 134 SER CB . 19411 1 442 . 1 1 135 135 SER N N 15 117.7 0.3 . 1 . . . . 134 SER N . 19411 1 443 . 1 1 136 136 VAL H H 1 8.05 0.02 . 1 . . . . 135 VAL H . 19411 1 444 . 1 1 136 136 VAL CA C 13 61.6 0.3 . 1 . . . . 135 VAL CA . 19411 1 445 . 1 1 136 136 VAL CB C 13 31.6 0.3 . 1 . . . . 135 VAL CB . 19411 1 446 . 1 1 136 136 VAL N N 15 121.3 0.3 . 1 . . . . 135 VAL N . 19411 1 447 . 1 1 137 137 ASP H H 1 8.17 0.02 . 1 . . . . 136 ASP H . 19411 1 448 . 1 1 137 137 ASP CA C 13 53.8 0.3 . 1 . . . . 136 ASP CA . 19411 1 449 . 1 1 137 137 ASP CB C 13 40.8 0.3 . 1 . . . . 136 ASP CB . 19411 1 450 . 1 1 137 137 ASP N N 15 123.3 0.3 . 1 . . . . 136 ASP N . 19411 1 451 . 1 1 138 138 VAL H H 1 8.04 0.02 . 1 . . . . 137 VAL H . 19411 1 452 . 1 1 138 138 VAL CA C 13 62.5 0.3 . 1 . . . . 137 VAL CA . 19411 1 453 . 1 1 138 138 VAL CB C 13 31.5 0.3 . 1 . . . . 137 VAL CB . 19411 1 454 . 1 1 138 138 VAL N N 15 120.0 0.3 . 1 . . . . 137 VAL N . 19411 1 455 . 1 1 139 139 GLY H H 1 8.33 0.02 . 1 . . . . 138 GLY H . 19411 1 456 . 1 1 139 139 GLY CA C 13 45.2 0.3 . 1 . . . . 138 GLY CA . 19411 1 457 . 1 1 139 139 GLY N N 15 110.4 0.3 . 1 . . . . 138 GLY N . 19411 1 458 . 1 1 140 140 THR H H 1 7.85 0.02 . 1 . . . . 139 THR H . 19411 1 459 . 1 1 140 140 THR CA C 13 61.8 0.3 . 1 . . . . 139 THR CA . 19411 1 460 . 1 1 140 140 THR N N 15 114.3 0.3 . 1 . . . . 139 THR N . 19411 1 461 . 1 1 141 141 TRP H H 1 8.10 0.02 . 1 . . . . 140 TRP H . 19411 1 462 . 1 1 141 141 TRP CA C 13 56.0 0.3 . 1 . . . . 140 TRP CA . 19411 1 463 . 1 1 141 141 TRP CB C 13 29.7 0.3 . 1 . . . . 140 TRP CB . 19411 1 464 . 1 1 141 141 TRP N N 15 122.6 0.3 . 1 . . . . 140 TRP N . 19411 1 465 . 1 1 142 142 ILE H H 1 7.72 0.02 . 1 . . . . 141 ILE H . 19411 1 466 . 1 1 142 142 ILE CA C 13 60.6 0.3 . 1 . . . . 141 ILE CA . 19411 1 467 . 1 1 142 142 ILE CB C 13 37.7 0.3 . 1 . . . . 141 ILE CB . 19411 1 468 . 1 1 142 142 ILE N N 15 122.2 0.3 . 1 . . . . 141 ILE N . 19411 1 469 . 1 1 143 143 ALA H H 1 7.94 0.02 . 1 . . . . 142 ALA H . 19411 1 470 . 1 1 143 143 ALA CA C 13 52.5 0.3 . 1 . . . . 142 ALA CA . 19411 1 471 . 1 1 143 143 ALA CB C 13 18.3 0.3 . 1 . . . . 142 ALA CB . 19411 1 472 . 1 1 143 143 ALA N N 15 126.5 0.3 . 1 . . . . 142 ALA N . 19411 1 473 . 1 1 144 144 GLY H H 1 8.08 0.02 . 1 . . . . 143 GLY H . 19411 1 474 . 1 1 144 144 GLY CA C 13 45.0 0.3 . 1 . . . . 143 GLY CA . 19411 1 475 . 1 1 144 144 GLY N N 15 107.7 0.3 . 1 . . . . 143 GLY N . 19411 1 476 . 1 1 145 145 VAL H H 1 7.75 0.02 . 1 . . . . 144 VAL H . 19411 1 477 . 1 1 145 145 VAL CA C 13 62.0 0.3 . 1 . . . . 144 VAL CA . 19411 1 478 . 1 1 145 145 VAL CB C 13 31.9 0.3 . 1 . . . . 144 VAL CB . 19411 1 479 . 1 1 145 145 VAL N N 15 118.8 0.3 . 1 . . . . 144 VAL N . 19411 1 480 . 1 1 146 146 GLY H H 1 8.20 0.02 . 1 . . . . 145 GLY H . 19411 1 481 . 1 1 146 146 GLY CA C 13 44.5 0.3 . 1 . . . . 145 GLY CA . 19411 1 482 . 1 1 146 146 GLY N N 15 110.9 0.3 . 1 . . . . 145 GLY N . 19411 1 483 . 1 1 147 147 TYR H H 1 7.85 0.02 . 1 . . . . 146 TYR H . 19411 1 484 . 1 1 147 147 TYR CA C 13 57.4 0.3 . 1 . . . . 146 TYR CA . 19411 1 485 . 1 1 147 147 TYR CB C 13 38.3 0.3 . 1 . . . . 146 TYR CB . 19411 1 486 . 1 1 147 147 TYR N N 15 120.1 0.3 . 1 . . . . 146 TYR N . 19411 1 487 . 1 1 148 148 ARG H H 1 7.96 0.02 . 1 . . . . 147 ARG H . 19411 1 488 . 1 1 148 148 ARG CA C 13 55.3 0.3 . 1 . . . . 147 ARG CA . 19411 1 489 . 1 1 148 148 ARG CB C 13 30.3 0.3 . 1 . . . . 147 ARG CB . 19411 1 490 . 1 1 148 148 ARG N N 15 122.9 0.3 . 1 . . . . 147 ARG N . 19411 1 491 . 1 1 149 149 PHE H H 1 7.62 0.02 . 1 . . . . 148 PHE H . 19411 1 492 . 1 1 149 149 PHE CA C 13 58.8 0.3 . 1 . . . . 148 PHE CA . 19411 1 493 . 1 1 149 149 PHE CB C 13 39.4 0.3 . 1 . . . . 148 PHE CB . 19411 1 494 . 1 1 149 149 PHE N N 15 126.1 0.3 . 1 . . . . 148 PHE N . 19411 1 stop_ save_