data_16069 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16069 _Entry.Title ; Resonance assignments for PilZ from Xanthomonas citri ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-12-18 _Entry.Accession_date 2008-12-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.125 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Resonance assignments (N, Ca, Cb and H) for PilZ from Xanthomonas citri at ph7, 300K' _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 Cristiane Guzzo . R. . 16069 2 Roberto Salinas . K. . 16069 3 Chuck Farah . S. . 16069 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institute of Chemistry of the University of Sao Paulo' . 16069 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16069 heteronucl_NOEs 1 16069 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 184 16069 '15N chemical shifts' 93 16069 '1H chemical shifts' 93 16069 'heteronuclear NOE values' 87 16069 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 3 . . 2009-11-12 2008-12-18 update BMRB 'complete entry citation' 16069 2 . . 2009-08-05 2008-12-18 update BMRB 'update entry citation' 16069 1 . . 2009-02-04 2008-12-18 original author 'original release' 16069 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 3CNR 'Crystal structure for the protein that is used in this study' 16069 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 16069 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19646999 _Citation.Full_citation . _Citation.Title 'PILZ protein structure and interactions with PILB and the FIMX EAL domain: implications for control of type IV pilus biogenesis.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 393 _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 848 _Citation.Page_last 866 _Citation.Year 2009 _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 Cristiane Guzzo . R. . 16069 1 2 Roberto Salinas . K. . 16069 1 3 Maxuel Andrade . O. . 16069 1 4 Chuck Farah . S. . 16069 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 16069 1 PilZ 16069 1 'X-ray crystallography' 16069 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16069 _Assembly.ID 1 _Assembly.Name PilZ _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _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 PilZ 1 $PilZ A . yes native no no . . . 16069 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 3CNR . . X-ray 1.9 'Crystal structure for the protein that is used in this study' . 16069 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PilZ _Entity.Sf_category entity _Entity.Sf_framecode PilZ _Entity.Entry_ID 16069 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PilZ _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 ; MSAMNARQGILSLALKDKPA LYSAYMPFVKGGGIFVPTPK RYMLGDEVFLLLTLPDSSER LPVAGKVIWTTPAGAQGNRA AGIGVQFPDGPEGEAVRNKI ETLLAGLTTSDKPTHTM ; _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 117 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 3CNR . "Crystal Structure Of Pilz (Xac1133) From Xanthomonas Axonopodis Pv Citri" . . . . . 98.29 117 97.39 97.39 3.20e-73 . . . . 16069 1 2 no PDB 4F48 . "The X-Ray Structural Of Fimxeal-C-Di-Gmp-Pilz Complexes From Xanthomonas Campestris" . . . . . 100.00 117 97.44 98.29 4.25e-76 . . . . 16069 1 3 no PDB 4FOU . "Structure Of The Pilz-fimx(eal Domain)-c-di-gmp Complex Responsible For The Regulation Of Bacterial Type Iv Pilus Biogenesis" . . . . . 100.00 117 100.00 100.00 6.42e-78 . . . . 16069 1 4 no DBJ BAE67567 . "type IV fimbriae assembly protein [Xanthomonas oryzae pv. oryzae MAFF 311018]" . . . . . 100.00 117 98.29 99.15 1.66e-76 . . . . 16069 1 5 no DBJ GAE49623 . "type IV pilus biogenesis protein PilZ [Xanthomonas arboricola pv. pruni str. MAFF 311562]" . . . . . 100.00 117 97.44 98.29 4.68e-76 . . . . 16069 1 6 no DBJ GAE57138 . "hypothetical protein XPR_3773 [Xanthomonas arboricola pv. pruni MAFF 301420]" . . . . . 100.00 117 97.44 98.29 4.68e-76 . . . . 16069 1 7 no DBJ GAE61747 . "Tfp pilus assembly protein [Xanthomonas arboricola pv. pruni MAFF 301427]" . . . . . 100.00 117 97.44 98.29 4.68e-76 . . . . 16069 1 8 no EMBL CAJ22783 . "Tfp pilus assembly protein [Xanthomonas campestris pv. vesicatoria str. 85-10]" . . . . . 100.00 117 100.00 100.00 6.42e-78 . . . . 16069 1 9 no EMBL CAP52699 . "Tfp pilus assembly protein, probable [Xanthomonas campestris pv. campestris]" . . . . . 100.00 117 97.44 98.29 4.25e-76 . . . . 16069 1 10 no EMBL CCF68085 . "type IV fimbriae assembly protein [Xanthomonas axonopodis pv. punicae str. LMG 859]" . . . . . 97.44 114 100.00 100.00 9.04e-76 . . . . 16069 1 11 no EMBL CCG36105 . "type IV fimbriae assembly protein [Xanthomonas citri pv. mangiferaeindicae LMG 941]" . . . . . 100.00 117 100.00 100.00 6.42e-78 . . . . 16069 1 12 no EMBL CDF60728 . "putative tfp pilus assembly protein PilZ [Xanthomonas fuscans subsp. fuscans]" . . . . . 100.00 117 100.00 100.00 6.42e-78 . . . . 16069 1 13 no GB AAM36006 . "type IV fimbriae assembly protein [Xanthomonas axonopodis pv. citri str. 306]" . . . . . 100.00 117 100.00 100.00 6.42e-78 . . . . 16069 1 14 no GB AAM40324 . "type IV fimbriae assembly protein [Xanthomonas campestris pv. campestris str. ATCC 33913]" . . . . . 100.00 117 97.44 98.29 4.25e-76 . . . . 16069 1 15 no GB AAW74141 . "type IV fimbriae assembly protein [Xanthomonas oryzae pv. oryzae KACC 10331]" . . . . . 100.00 117 98.29 99.15 1.66e-76 . . . . 16069 1 16 no GB AAY50265 . "type IV fimbriae assembly protein [Xanthomonas campestris pv. campestris str. 8004]" . . . . . 100.00 117 97.44 98.29 4.25e-76 . . . . 16069 1 17 no GB ACD60951 . "type IV fimbriae assembly protein [Xanthomonas oryzae pv. oryzae PXO99A]" . . . . . 97.44 114 98.25 99.12 2.58e-74 . . . . 16069 1 18 no REF NP_636400 . "type IV fimbriae assembly protein [Xanthomonas campestris pv. campestris str. ATCC 33913]" . . . . . 100.00 117 97.44 98.29 4.25e-76 . . . . 16069 1 19 no REF WP_002814313 . "Tfp pilus assembly protein [Xanthomonas fragariae]" . . . . . 100.00 117 98.29 98.29 3.85e-76 . . . . 16069 1 20 no REF WP_003483889 . "MULTISPECIES: type IV fimbriae assembly protein [Xanthomonas]" . . . . . 100.00 117 100.00 100.00 6.42e-78 . . . . 16069 1 21 no REF WP_007969015 . "type IV fimbriae assembly protein [Xanthomonas fuscans]" . . . . . 100.00 117 99.15 99.15 4.58e-77 . . . . 16069 1 22 no REF WP_011036225 . "type IV fimbriae assembly protein [Xanthomonas campestris]" . . . . . 100.00 117 97.44 98.29 4.25e-76 . . . . 16069 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'pilus type IV biogenesis' 16069 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 16069 1 2 . SER . 16069 1 3 . ALA . 16069 1 4 . MET . 16069 1 5 . ASN . 16069 1 6 . ALA . 16069 1 7 . ARG . 16069 1 8 . GLN . 16069 1 9 . GLY . 16069 1 10 . ILE . 16069 1 11 . LEU . 16069 1 12 . SER . 16069 1 13 . LEU . 16069 1 14 . ALA . 16069 1 15 . LEU . 16069 1 16 . LYS . 16069 1 17 . ASP . 16069 1 18 . LYS . 16069 1 19 . PRO . 16069 1 20 . ALA . 16069 1 21 . LEU . 16069 1 22 . TYR . 16069 1 23 . SER . 16069 1 24 . ALA . 16069 1 25 . TYR . 16069 1 26 . MET . 16069 1 27 . PRO . 16069 1 28 . PHE . 16069 1 29 . VAL . 16069 1 30 . LYS . 16069 1 31 . GLY . 16069 1 32 . GLY . 16069 1 33 . GLY . 16069 1 34 . ILE . 16069 1 35 . PHE . 16069 1 36 . VAL . 16069 1 37 . PRO . 16069 1 38 . THR . 16069 1 39 . PRO . 16069 1 40 . LYS . 16069 1 41 . ARG . 16069 1 42 . TYR . 16069 1 43 . MET . 16069 1 44 . LEU . 16069 1 45 . GLY . 16069 1 46 . ASP . 16069 1 47 . GLU . 16069 1 48 . VAL . 16069 1 49 . PHE . 16069 1 50 . LEU . 16069 1 51 . LEU . 16069 1 52 . LEU . 16069 1 53 . THR . 16069 1 54 . LEU . 16069 1 55 . PRO . 16069 1 56 . ASP . 16069 1 57 . SER . 16069 1 58 . SER . 16069 1 59 . GLU . 16069 1 60 . ARG . 16069 1 61 . LEU . 16069 1 62 . PRO . 16069 1 63 . VAL . 16069 1 64 . ALA . 16069 1 65 . GLY . 16069 1 66 . LYS . 16069 1 67 . VAL . 16069 1 68 . ILE . 16069 1 69 . TRP . 16069 1 70 . THR . 16069 1 71 . THR . 16069 1 72 . PRO . 16069 1 73 . ALA . 16069 1 74 . GLY . 16069 1 75 . ALA . 16069 1 76 . GLN . 16069 1 77 . GLY . 16069 1 78 . ASN . 16069 1 79 . ARG . 16069 1 80 . ALA . 16069 1 81 . ALA . 16069 1 82 . GLY . 16069 1 83 . ILE . 16069 1 84 . GLY . 16069 1 85 . VAL . 16069 1 86 . GLN . 16069 1 87 . PHE . 16069 1 88 . PRO . 16069 1 89 . ASP . 16069 1 90 . GLY . 16069 1 91 . PRO . 16069 1 92 . GLU . 16069 1 93 . GLY . 16069 1 94 . GLU . 16069 1 95 . ALA . 16069 1 96 . VAL . 16069 1 97 . ARG . 16069 1 98 . ASN . 16069 1 99 . LYS . 16069 1 100 . ILE . 16069 1 101 . GLU . 16069 1 102 . THR . 16069 1 103 . LEU . 16069 1 104 . LEU . 16069 1 105 . ALA . 16069 1 106 . GLY . 16069 1 107 . LEU . 16069 1 108 . THR . 16069 1 109 . THR . 16069 1 110 . SER . 16069 1 111 . ASP . 16069 1 112 . LYS . 16069 1 113 . PRO . 16069 1 114 . THR . 16069 1 115 . HIS . 16069 1 116 . THR . 16069 1 117 . MET . 16069 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 16069 1 . SER 2 2 16069 1 . ALA 3 3 16069 1 . MET 4 4 16069 1 . ASN 5 5 16069 1 . ALA 6 6 16069 1 . ARG 7 7 16069 1 . GLN 8 8 16069 1 . GLY 9 9 16069 1 . ILE 10 10 16069 1 . LEU 11 11 16069 1 . SER 12 12 16069 1 . LEU 13 13 16069 1 . ALA 14 14 16069 1 . LEU 15 15 16069 1 . LYS 16 16 16069 1 . ASP 17 17 16069 1 . LYS 18 18 16069 1 . PRO 19 19 16069 1 . ALA 20 20 16069 1 . LEU 21 21 16069 1 . TYR 22 22 16069 1 . SER 23 23 16069 1 . ALA 24 24 16069 1 . TYR 25 25 16069 1 . MET 26 26 16069 1 . PRO 27 27 16069 1 . PHE 28 28 16069 1 . VAL 29 29 16069 1 . LYS 30 30 16069 1 . GLY 31 31 16069 1 . GLY 32 32 16069 1 . GLY 33 33 16069 1 . ILE 34 34 16069 1 . PHE 35 35 16069 1 . VAL 36 36 16069 1 . PRO 37 37 16069 1 . THR 38 38 16069 1 . PRO 39 39 16069 1 . LYS 40 40 16069 1 . ARG 41 41 16069 1 . TYR 42 42 16069 1 . MET 43 43 16069 1 . LEU 44 44 16069 1 . GLY 45 45 16069 1 . ASP 46 46 16069 1 . GLU 47 47 16069 1 . VAL 48 48 16069 1 . PHE 49 49 16069 1 . LEU 50 50 16069 1 . LEU 51 51 16069 1 . LEU 52 52 16069 1 . THR 53 53 16069 1 . LEU 54 54 16069 1 . PRO 55 55 16069 1 . ASP 56 56 16069 1 . SER 57 57 16069 1 . SER 58 58 16069 1 . GLU 59 59 16069 1 . ARG 60 60 16069 1 . LEU 61 61 16069 1 . PRO 62 62 16069 1 . VAL 63 63 16069 1 . ALA 64 64 16069 1 . GLY 65 65 16069 1 . LYS 66 66 16069 1 . VAL 67 67 16069 1 . ILE 68 68 16069 1 . TRP 69 69 16069 1 . THR 70 70 16069 1 . THR 71 71 16069 1 . PRO 72 72 16069 1 . ALA 73 73 16069 1 . GLY 74 74 16069 1 . ALA 75 75 16069 1 . GLN 76 76 16069 1 . GLY 77 77 16069 1 . ASN 78 78 16069 1 . ARG 79 79 16069 1 . ALA 80 80 16069 1 . ALA 81 81 16069 1 . GLY 82 82 16069 1 . ILE 83 83 16069 1 . GLY 84 84 16069 1 . VAL 85 85 16069 1 . GLN 86 86 16069 1 . PHE 87 87 16069 1 . PRO 88 88 16069 1 . ASP 89 89 16069 1 . GLY 90 90 16069 1 . PRO 91 91 16069 1 . GLU 92 92 16069 1 . GLY 93 93 16069 1 . GLU 94 94 16069 1 . ALA 95 95 16069 1 . VAL 96 96 16069 1 . ARG 97 97 16069 1 . ASN 98 98 16069 1 . LYS 99 99 16069 1 . ILE 100 100 16069 1 . GLU 101 101 16069 1 . THR 102 102 16069 1 . LEU 103 103 16069 1 . LEU 104 104 16069 1 . ALA 105 105 16069 1 . GLY 106 106 16069 1 . LEU 107 107 16069 1 . THR 108 108 16069 1 . THR 109 109 16069 1 . SER 110 110 16069 1 . ASP 111 111 16069 1 . LYS 112 112 16069 1 . PRO 113 113 16069 1 . THR 114 114 16069 1 . HIS 115 115 16069 1 . THR 116 116 16069 1 . MET 117 117 16069 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16069 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PilZ . 53413 BACTERIA . 'Xanthomonas axonopodis pv citri' 'Xanthomonas axonopodis' . . Bacteria . Xanthomonas axonopodis 306 . . . . . . . . . . . . . . . . . 'Xanthomonas axonopodis pv. citri' . . 16069 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 16069 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PilZ . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET3a . . . . . . 16069 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16069 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C, 15N labelled PilZ in 5 mM Tris buffer, ph 7, 150 mM NaCl and temperature of 300 K.' _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 PilZ '[U-99% 13C; U-99% 15N]' . . 1 $PilZ . . 0.5 . . mM . . . . 16069 1 2 'Tris buffer' 'natural abundance' . . . . . . 5 . . mM . . . . 16069 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 16069 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16069 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N labelled PilZ in 5 mM Tris buffer, ph 7, 150 mM NaCl and temperature of 300 K.' _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 PilZ '[U-99% 15N]' . . 1 $PilZ . . 0.5 . . mM 0.05 . . . 16069 2 2 'Tris buffer' 'natural abundance' . . . . . . 5 . . mM . . . . 16069 2 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 16069 2 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 16069 _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 0.010 M 16069 1 pH 7.0 0.2 pH 16069 1 pressure 1 . atm 16069 1 temperature 300 1 K 16069 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 16069 _Sample_condition_list.ID 2 _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 0.010 M 16069 2 pH 7.0 0.3 pH 16069 2 temperature 300 0.2 K 16069 2 stop_ save_ ############################ # Computer software used # ############################ save_Analysis_CCPN _Software.Sf_category software _Software.Sf_framecode Analysis_CCPN _Software.Entry_ID 16069 _Software.ID 1 _Software.Name Analysis_CCPN _Software.Version 1.0.14 _Software.Details 'Analysis from CCPN' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 16069 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16069 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 16069 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16069 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 16069 _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 INOVA . 600 . . . 16069 1 2 spectrometer_2 Bruker DRX . 500 . . . 16069 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 16069 _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 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16069 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16069 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16069 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16069 1 5 '1H-15N NOE' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16069 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 16069 _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 na indirect 0.251449530 . . . . . . . . . 16069 1 H 1 water protons . . . . ppm 4.754 internal direct 1 . . . . . . . . . 16069 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . . . . . 16069 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 16069 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D CBCA(CO)NH' . . . 16069 1 2 '3D HNCACB' . . . 16069 1 3 '3D HNCA' . . . 16069 1 4 '3D HN(CO)CA' . . . 16069 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $Analysis_CCPN . . 16069 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 5 5 ASN CA C 13 53.295 0.050 . 1 . . . . 5 ASN CA . 16069 1 2 . 1 1 5 5 ASN CB C 13 38.795 0.050 . 1 . . . . 5 ASN CB . 16069 1 3 . 1 1 6 6 ALA H H 1 8.109 0.002 . 1 . . . . 6 ALA H . 16069 1 4 . 1 1 6 6 ALA CA C 13 52.841 0.057 . 1 . . . . 6 ALA CA . 16069 1 5 . 1 1 6 6 ALA CB C 13 19.191 0.050 . 1 . . . . 6 ALA CB . 16069 1 6 . 1 1 6 6 ALA N N 15 124.089 0.024 . 1 . . . . 6 ALA N . 16069 1 7 . 1 1 7 7 ARG H H 1 8.173 0.002 . 1 . . . . 7 ARG H . 16069 1 8 . 1 1 7 7 ARG CA C 13 56.416 0.050 . 1 . . . . 7 ARG CA . 16069 1 9 . 1 1 7 7 ARG CB C 13 30.587 0.050 . 1 . . . . 7 ARG CB . 16069 1 10 . 1 1 7 7 ARG N N 15 119.588 0.012 . 1 . . . . 7 ARG N . 16069 1 11 . 1 1 9 9 GLY CA C 13 45.606 0.050 . 1 . . . . 9 GLY CA . 16069 1 12 . 1 1 10 10 ILE H H 1 7.974 0.010 . 1 . . . . 10 ILE H . 16069 1 13 . 1 1 10 10 ILE CA C 13 61.159 0.005 . 1 . . . . 10 ILE CA . 16069 1 14 . 1 1 10 10 ILE CB C 13 39.871 0.116 . 1 . . . . 10 ILE CB . 16069 1 15 . 1 1 10 10 ILE N N 15 120.994 0.014 . 1 . . . . 10 ILE N . 16069 1 16 . 1 1 11 11 LEU H H 1 8.790 0.002 . 1 . . . . 11 LEU H . 16069 1 17 . 1 1 11 11 LEU CA C 13 54.164 0.007 . 1 . . . . 11 LEU CA . 16069 1 18 . 1 1 11 11 LEU CB C 13 44.270 0.055 . 1 . . . . 11 LEU CB . 16069 1 19 . 1 1 11 11 LEU N N 15 129.257 0.018 . 1 . . . . 11 LEU N . 16069 1 20 . 1 1 12 12 SER H H 1 8.391 0.003 . 1 . . . . 12 SER H . 16069 1 21 . 1 1 12 12 SER CA C 13 57.183 0.024 . 1 . . . . 12 SER CA . 16069 1 22 . 1 1 12 12 SER CB C 13 65.200 0.073 . 1 . . . . 12 SER CB . 16069 1 23 . 1 1 12 12 SER N N 15 117.106 0.011 . 1 . . . . 12 SER N . 16069 1 24 . 1 1 13 13 LEU H H 1 8.243 0.001 . 1 . . . . 13 LEU H . 16069 1 25 . 1 1 13 13 LEU CA C 13 54.720 0.009 . 1 . . . . 13 LEU CA . 16069 1 26 . 1 1 13 13 LEU CB C 13 45.632 0.105 . 1 . . . . 13 LEU CB . 16069 1 27 . 1 1 13 13 LEU N N 15 124.784 0.018 . 1 . . . . 13 LEU N . 16069 1 28 . 1 1 14 14 ALA H H 1 8.734 0.005 . 1 . . . . 14 ALA H . 16069 1 29 . 1 1 14 14 ALA CA C 13 50.405 0.008 . 1 . . . . 14 ALA CA . 16069 1 30 . 1 1 14 14 ALA CB C 13 19.734 0.103 . 1 . . . . 14 ALA CB . 16069 1 31 . 1 1 14 14 ALA N N 15 130.104 0.012 . 1 . . . . 14 ALA N . 16069 1 32 . 1 1 15 15 LEU H H 1 8.299 0.004 . 1 . . . . 15 LEU H . 16069 1 33 . 1 1 15 15 LEU CA C 13 52.734 0.010 . 1 . . . . 15 LEU CA . 16069 1 34 . 1 1 15 15 LEU CB C 13 42.427 0.038 . 1 . . . . 15 LEU CB . 16069 1 35 . 1 1 15 15 LEU N N 15 125.227 0.022 . 1 . . . . 15 LEU N . 16069 1 36 . 1 1 16 16 LYS H H 1 8.733 0.008 . 1 . . . . 16 LYS H . 16069 1 37 . 1 1 16 16 LYS CA C 13 58.086 0.016 . 1 . . . . 16 LYS CA . 16069 1 38 . 1 1 16 16 LYS CB C 13 33.268 0.042 . 1 . . . . 16 LYS CB . 16069 1 39 . 1 1 16 16 LYS N N 15 120.664 0.022 . 1 . . . . 16 LYS N . 16069 1 40 . 1 1 17 17 ASP H H 1 7.348 0.001 . 1 . . . . 17 ASP H . 16069 1 41 . 1 1 17 17 ASP CA C 13 52.079 0.004 . 1 . . . . 17 ASP CA . 16069 1 42 . 1 1 17 17 ASP CB C 13 42.939 0.018 . 1 . . . . 17 ASP CB . 16069 1 43 . 1 1 17 17 ASP N N 15 113.751 0.032 . 1 . . . . 17 ASP N . 16069 1 44 . 1 1 18 18 LYS H H 1 9.077 0.001 . 1 . . . . 18 LYS H . 16069 1 45 . 1 1 18 18 LYS CA C 13 62.378 0.050 . 1 . . . . 18 LYS CA . 16069 1 46 . 1 1 18 18 LYS N N 15 118.799 0.014 . 1 . . . . 18 LYS N . 16069 1 47 . 1 1 19 19 PRO CA C 13 66.723 0.050 . 1 . . . . 19 PRO CA . 16069 1 48 . 1 1 20 20 ALA H H 1 8.219 0.050 . 1 . . . . 20 ALA H . 16069 1 49 . 1 1 20 20 ALA CA C 13 55.217 0.050 . 1 . . . . 20 ALA CA . 16069 1 50 . 1 1 20 20 ALA CB C 13 19.062 0.118 . 1 . . . . 20 ALA CB . 16069 1 51 . 1 1 20 20 ALA N N 15 120.438 0.016 . 1 . . . . 20 ALA N . 16069 1 52 . 1 1 21 21 LEU H H 1 7.878 0.002 . 1 . . . . 21 LEU H . 16069 1 53 . 1 1 21 21 LEU CA C 13 57.846 0.009 . 1 . . . . 21 LEU CA . 16069 1 54 . 1 1 21 21 LEU CB C 13 42.046 0.011 . 1 . . . . 21 LEU CB . 16069 1 55 . 1 1 21 21 LEU N N 15 119.842 0.019 . 1 . . . . 21 LEU N . 16069 1 56 . 1 1 22 22 TYR H H 1 9.083 0.005 . 1 . . . . 22 TYR H . 16069 1 57 . 1 1 22 22 TYR CA C 13 61.487 0.020 . 1 . . . . 22 TYR CA . 16069 1 58 . 1 1 22 22 TYR CB C 13 38.278 0.025 . 1 . . . . 22 TYR CB . 16069 1 59 . 1 1 22 22 TYR N N 15 120.069 0.011 . 1 . . . . 22 TYR N . 16069 1 60 . 1 1 23 23 SER H H 1 8.064 0.007 . 1 . . . . 23 SER H . 16069 1 61 . 1 1 23 23 SER CA C 13 61.056 0.039 . 1 . . . . 23 SER CA . 16069 1 62 . 1 1 23 23 SER CB C 13 63.582 0.056 . 1 . . . . 23 SER CB . 16069 1 63 . 1 1 23 23 SER N N 15 111.212 0.031 . 1 . . . . 23 SER N . 16069 1 64 . 1 1 24 24 ALA H H 1 7.591 0.001 . 1 . . . . 24 ALA H . 16069 1 65 . 1 1 24 24 ALA CA C 13 53.846 0.002 . 1 . . . . 24 ALA CA . 16069 1 66 . 1 1 24 24 ALA CB C 13 20.962 0.052 . 1 . . . . 24 ALA CB . 16069 1 67 . 1 1 24 24 ALA N N 15 121.885 0.020 . 1 . . . . 24 ALA N . 16069 1 68 . 1 1 25 25 TYR H H 1 8.099 0.004 . 1 . . . . 25 TYR H . 16069 1 69 . 1 1 25 25 TYR CA C 13 58.328 0.050 . 1 . . . . 25 TYR CA . 16069 1 70 . 1 1 25 25 TYR CB C 13 38.660 0.050 . 1 . . . . 25 TYR CB . 16069 1 71 . 1 1 25 25 TYR N N 15 118.665 0.020 . 1 . . . . 25 TYR N . 16069 1 72 . 1 1 29 29 VAL H H 1 6.388 0.050 . 1 . . . . 29 VAL H . 16069 1 73 . 1 1 29 29 VAL CA C 13 61.238 0.034 . 1 . . . . 29 VAL CA . 16069 1 74 . 1 1 29 29 VAL N N 15 122.991 0.018 . 1 . . . . 29 VAL N . 16069 1 75 . 1 1 30 30 LYS H H 1 8.824 0.003 . 1 . . . . 30 LYS H . 16069 1 76 . 1 1 30 30 LYS CA C 13 58.684 0.022 . 1 . . . . 30 LYS CA . 16069 1 77 . 1 1 30 30 LYS N N 15 130.438 0.015 . 1 . . . . 30 LYS N . 16069 1 78 . 1 1 31 31 GLY H H 1 8.820 0.007 . 1 . . . . 31 GLY H . 16069 1 79 . 1 1 31 31 GLY CA C 13 45.605 0.050 . 1 . . . . 31 GLY CA . 16069 1 80 . 1 1 31 31 GLY N N 15 116.464 0.018 . 1 . . . . 31 GLY N . 16069 1 81 . 1 1 32 32 GLY H H 1 8.176 0.050 . 1 . . . . 32 GLY H . 16069 1 82 . 1 1 32 32 GLY CA C 13 44.303 0.015 . 1 . . . . 32 GLY CA . 16069 1 83 . 1 1 32 32 GLY N N 15 107.684 0.019 . 1 . . . . 32 GLY N . 16069 1 84 . 1 1 33 33 GLY H H 1 6.151 0.010 . 1 . . . . 33 GLY H . 16069 1 85 . 1 1 33 33 GLY CA C 13 45.116 0.031 . 1 . . . . 33 GLY CA . 16069 1 86 . 1 1 33 33 GLY N N 15 104.687 0.050 . 1 . . . . 33 GLY N . 16069 1 87 . 1 1 34 34 ILE H H 1 8.688 0.001 . 1 . . . . 34 ILE H . 16069 1 88 . 1 1 34 34 ILE CA C 13 59.122 0.006 . 1 . . . . 34 ILE CA . 16069 1 89 . 1 1 34 34 ILE N N 15 118.885 0.013 . 1 . . . . 34 ILE N . 16069 1 90 . 1 1 35 35 PHE H H 1 8.758 0.001 . 1 . . . . 35 PHE H . 16069 1 91 . 1 1 35 35 PHE CA C 13 57.613 0.016 . 1 . . . . 35 PHE CA . 16069 1 92 . 1 1 35 35 PHE CB C 13 40.505 0.050 . 1 . . . . 35 PHE CB . 16069 1 93 . 1 1 35 35 PHE N N 15 128.559 0.019 . 1 . . . . 35 PHE N . 16069 1 94 . 1 1 36 36 VAL H H 1 8.513 0.004 . 1 . . . . 36 VAL H . 16069 1 95 . 1 1 36 36 VAL CA C 13 57.940 0.050 . 1 . . . . 36 VAL CA . 16069 1 96 . 1 1 36 36 VAL N N 15 127.304 0.014 . 1 . . . . 36 VAL N . 16069 1 97 . 1 1 38 38 THR H H 1 8.527 0.006 . 1 . . . . 38 THR H . 16069 1 98 . 1 1 38 38 THR N N 15 121.716 0.014 . 1 . . . . 38 THR N . 16069 1 99 . 1 1 39 39 PRO CA C 13 62.628 0.050 . 1 . . . . 39 PRO CA . 16069 1 100 . 1 1 39 39 PRO CB C 13 31.972 0.050 . 1 . . . . 39 PRO CB . 16069 1 101 . 1 1 40 40 LYS H H 1 8.101 0.003 . 1 . . . . 40 LYS H . 16069 1 102 . 1 1 40 40 LYS CA C 13 56.777 0.002 . 1 . . . . 40 LYS CA . 16069 1 103 . 1 1 40 40 LYS CB C 13 33.208 0.026 . 1 . . . . 40 LYS CB . 16069 1 104 . 1 1 40 40 LYS N N 15 123.599 0.013 . 1 . . . . 40 LYS N . 16069 1 105 . 1 1 41 41 ARG H H 1 8.140 0.001 . 1 . . . . 41 ARG H . 16069 1 106 . 1 1 41 41 ARG CA C 13 55.615 0.050 . 1 . . . . 41 ARG CA . 16069 1 107 . 1 1 41 41 ARG CB C 13 29.969 0.075 . 1 . . . . 41 ARG CB . 16069 1 108 . 1 1 41 41 ARG N N 15 122.613 0.052 . 1 . . . . 41 ARG N . 16069 1 109 . 1 1 42 42 TYR H H 1 8.298 0.001 . 1 . . . . 42 TYR H . 16069 1 110 . 1 1 42 42 TYR CA C 13 57.937 0.003 . 1 . . . . 42 TYR CA . 16069 1 111 . 1 1 42 42 TYR CB C 13 43.090 0.028 . 1 . . . . 42 TYR CB . 16069 1 112 . 1 1 42 42 TYR N N 15 124.519 0.017 . 1 . . . . 42 TYR N . 16069 1 113 . 1 1 43 43 MET H H 1 8.884 0.005 . 1 . . . . 43 MET H . 16069 1 114 . 1 1 43 43 MET CA C 13 53.238 0.014 . 1 . . . . 43 MET CA . 16069 1 115 . 1 1 43 43 MET CB C 13 34.263 0.056 . 1 . . . . 43 MET CB . 16069 1 116 . 1 1 43 43 MET N N 15 119.968 0.028 . 1 . . . . 43 MET N . 16069 1 117 . 1 1 44 44 LEU H H 1 8.280 0.001 . 1 . . . . 44 LEU H . 16069 1 118 . 1 1 44 44 LEU CA C 13 56.928 0.052 . 1 . . . . 44 LEU CA . 16069 1 119 . 1 1 44 44 LEU N N 15 121.032 0.022 . 1 . . . . 44 LEU N . 16069 1 120 . 1 1 45 45 GLY H H 1 9.063 0.005 . 1 . . . . 45 GLY H . 16069 1 121 . 1 1 45 45 GLY CA C 13 44.968 0.039 . 1 . . . . 45 GLY CA . 16069 1 122 . 1 1 45 45 GLY N N 15 112.996 0.033 . 1 . . . . 45 GLY N . 16069 1 123 . 1 1 46 46 ASP H H 1 8.033 0.050 . 1 . . . . 46 ASP H . 16069 1 124 . 1 1 46 46 ASP CA C 13 55.454 0.033 . 1 . . . . 46 ASP CA . 16069 1 125 . 1 1 46 46 ASP CB C 13 41.290 0.050 . 1 . . . . 46 ASP CB . 16069 1 126 . 1 1 46 46 ASP N N 15 121.559 0.020 . 1 . . . . 46 ASP N . 16069 1 127 . 1 1 47 47 GLU H H 1 8.500 0.003 . 1 . . . . 47 GLU H . 16069 1 128 . 1 1 47 47 GLU CA C 13 55.958 0.070 . 1 . . . . 47 GLU CA . 16069 1 129 . 1 1 47 47 GLU CB C 13 30.974 0.065 . 1 . . . . 47 GLU CB . 16069 1 130 . 1 1 47 47 GLU N N 15 121.011 0.023 . 1 . . . . 47 GLU N . 16069 1 131 . 1 1 48 48 VAL H H 1 8.231 0.003 . 1 . . . . 48 VAL H . 16069 1 132 . 1 1 48 48 VAL CA C 13 59.369 0.001 . 1 . . . . 48 VAL CA . 16069 1 133 . 1 1 48 48 VAL CB C 13 35.304 0.078 . 1 . . . . 48 VAL CB . 16069 1 134 . 1 1 48 48 VAL N N 15 118.762 0.020 . 1 . . . . 48 VAL N . 16069 1 135 . 1 1 49 49 PHE H H 1 8.455 0.050 . 1 . . . . 49 PHE H . 16069 1 136 . 1 1 49 49 PHE CA C 13 56.856 0.009 . 1 . . . . 49 PHE CA . 16069 1 137 . 1 1 49 49 PHE CB C 13 40.501 0.041 . 1 . . . . 49 PHE CB . 16069 1 138 . 1 1 49 49 PHE N N 15 125.672 0.019 . 1 . . . . 49 PHE N . 16069 1 139 . 1 1 50 50 LEU H H 1 8.727 0.002 . 1 . . . . 50 LEU H . 16069 1 140 . 1 1 50 50 LEU CA C 13 52.496 0.017 . 1 . . . . 50 LEU CA . 16069 1 141 . 1 1 50 50 LEU CB C 13 45.759 0.027 . 1 . . . . 50 LEU CB . 16069 1 142 . 1 1 50 50 LEU N N 15 126.646 0.032 . 1 . . . . 50 LEU N . 16069 1 143 . 1 1 51 51 LEU H H 1 8.476 0.003 . 1 . . . . 51 LEU H . 16069 1 144 . 1 1 51 51 LEU CA C 13 53.318 0.050 . 1 . . . . 51 LEU CA . 16069 1 145 . 1 1 51 51 LEU CB C 13 43.381 0.076 . 1 . . . . 51 LEU CB . 16069 1 146 . 1 1 51 51 LEU N N 15 123.377 0.025 . 1 . . . . 51 LEU N . 16069 1 147 . 1 1 52 52 LEU H H 1 9.024 0.003 . 1 . . . . 52 LEU H . 16069 1 148 . 1 1 52 52 LEU CA C 13 53.572 0.002 . 1 . . . . 52 LEU CA . 16069 1 149 . 1 1 52 52 LEU CB C 13 45.908 0.049 . 1 . . . . 52 LEU CB . 16069 1 150 . 1 1 52 52 LEU N N 15 128.975 0.016 . 1 . . . . 52 LEU N . 16069 1 151 . 1 1 53 53 THR H H 1 8.926 0.007 . 1 . . . . 53 THR H . 16069 1 152 . 1 1 53 53 THR CA C 13 62.079 0.031 . 1 . . . . 53 THR CA . 16069 1 153 . 1 1 53 53 THR CB C 13 70.046 0.050 . 1 . . . . 53 THR CB . 16069 1 154 . 1 1 53 53 THR N N 15 121.840 0.023 . 1 . . . . 53 THR N . 16069 1 155 . 1 1 54 54 LEU H H 1 9.177 0.007 . 1 . . . . 54 LEU H . 16069 1 156 . 1 1 54 54 LEU CA C 13 52.588 0.050 . 1 . . . . 54 LEU CA . 16069 1 157 . 1 1 54 54 LEU CB C 13 40.684 0.050 . 1 . . . . 54 LEU CB . 16069 1 158 . 1 1 54 54 LEU N N 15 127.048 0.016 . 1 . . . . 54 LEU N . 16069 1 159 . 1 1 55 55 PRO CA C 13 63.888 0.050 . 1 . . . . 55 PRO CA . 16069 1 160 . 1 1 55 55 PRO CB C 13 31.745 0.050 . 1 . . . . 55 PRO CB . 16069 1 161 . 1 1 56 56 ASP H H 1 8.607 0.002 . 1 . . . . 56 ASP H . 16069 1 162 . 1 1 56 56 ASP CA C 13 55.424 0.021 . 1 . . . . 56 ASP CA . 16069 1 163 . 1 1 56 56 ASP CB C 13 39.897 0.057 . 1 . . . . 56 ASP CB . 16069 1 164 . 1 1 56 56 ASP N N 15 115.042 0.033 . 1 . . . . 56 ASP N . 16069 1 165 . 1 1 57 57 SER H H 1 7.545 0.004 . 1 . . . . 57 SER H . 16069 1 166 . 1 1 57 57 SER CA C 13 57.208 0.050 . 1 . . . . 57 SER CA . 16069 1 167 . 1 1 57 57 SER CB C 13 64.796 0.050 . 1 . . . . 57 SER CB . 16069 1 168 . 1 1 57 57 SER N N 15 112.408 0.034 . 1 . . . . 57 SER N . 16069 1 169 . 1 1 58 58 SER CA C 13 58.271 0.038 . 1 . . . . 58 SER CA . 16069 1 170 . 1 1 58 58 SER CB C 13 63.839 0.050 . 1 . . . . 58 SER CB . 16069 1 171 . 1 1 59 59 GLU H H 1 8.119 0.002 . 1 . . . . 59 GLU H . 16069 1 172 . 1 1 59 59 GLU CA C 13 56.630 0.046 . 1 . . . . 59 GLU CA . 16069 1 173 . 1 1 59 59 GLU CB C 13 30.716 0.107 . 1 . . . . 59 GLU CB . 16069 1 174 . 1 1 59 59 GLU N N 15 123.101 0.024 . 1 . . . . 59 GLU N . 16069 1 175 . 1 1 60 60 ARG H H 1 8.514 0.001 . 1 . . . . 60 ARG H . 16069 1 176 . 1 1 60 60 ARG CA C 13 55.154 0.050 . 1 . . . . 60 ARG CA . 16069 1 177 . 1 1 60 60 ARG N N 15 124.314 0.015 . 1 . . . . 60 ARG N . 16069 1 178 . 1 1 61 61 LEU H H 1 9.408 0.006 . 1 . . . . 61 LEU H . 16069 1 179 . 1 1 61 61 LEU CA C 13 52.019 0.050 . 1 . . . . 61 LEU CA . 16069 1 180 . 1 1 61 61 LEU N N 15 127.290 0.015 . 1 . . . . 61 LEU N . 16069 1 181 . 1 1 62 62 PRO CA C 13 61.635 0.050 . 1 . . . . 62 PRO CA . 16069 1 182 . 1 1 62 62 PRO CB C 13 32.370 0.050 . 1 . . . . 62 PRO CB . 16069 1 183 . 1 1 63 63 VAL H H 1 8.848 0.004 . 1 . . . . 63 VAL H . 16069 1 184 . 1 1 63 63 VAL CA C 13 61.441 0.003 . 1 . . . . 63 VAL CA . 16069 1 185 . 1 1 63 63 VAL CB C 13 34.745 0.047 . 1 . . . . 63 VAL CB . 16069 1 186 . 1 1 63 63 VAL N N 15 123.549 0.010 . 1 . . . . 63 VAL N . 16069 1 187 . 1 1 64 64 ALA H H 1 8.456 0.007 . 1 . . . . 64 ALA H . 16069 1 188 . 1 1 64 64 ALA CA C 13 50.902 0.004 . 1 . . . . 64 ALA CA . 16069 1 189 . 1 1 64 64 ALA CB C 13 18.172 0.070 . 1 . . . . 64 ALA CB . 16069 1 190 . 1 1 64 64 ALA N N 15 131.867 0.013 . 1 . . . . 64 ALA N . 16069 1 191 . 1 1 65 65 GLY H H 1 8.111 0.001 . 1 . . . . 65 GLY H . 16069 1 192 . 1 1 65 65 GLY CA C 13 44.287 0.024 . 1 . . . . 65 GLY CA . 16069 1 193 . 1 1 65 65 GLY N N 15 107.785 0.016 . 1 . . . . 65 GLY N . 16069 1 194 . 1 1 66 66 LYS H H 1 7.620 0.001 . 1 . . . . 66 LYS H . 16069 1 195 . 1 1 66 66 LYS CA C 13 54.122 0.019 . 1 . . . . 66 LYS CA . 16069 1 196 . 1 1 66 66 LYS CB C 13 36.658 0.093 . 1 . . . . 66 LYS CB . 16069 1 197 . 1 1 66 66 LYS N N 15 118.296 0.024 . 1 . . . . 66 LYS N . 16069 1 198 . 1 1 67 67 VAL H H 1 9.019 0.003 . 1 . . . . 67 VAL H . 16069 1 199 . 1 1 67 67 VAL CA C 13 64.389 0.050 . 1 . . . . 67 VAL CA . 16069 1 200 . 1 1 67 67 VAL N N 15 124.249 0.010 . 1 . . . . 67 VAL N . 16069 1 201 . 1 1 69 69 TRP CA C 13 58.127 0.050 . 1 . . . . 69 TRP CA . 16069 1 202 . 1 1 70 70 THR H H 1 7.871 0.005 . 1 . . . . 70 THR H . 16069 1 203 . 1 1 70 70 THR CA C 13 59.843 0.050 . 1 . . . . 70 THR CA . 16069 1 204 . 1 1 70 70 THR CB C 13 71.243 0.050 . 1 . . . . 70 THR CB . 16069 1 205 . 1 1 70 70 THR N N 15 116.423 0.033 . 1 . . . . 70 THR N . 16069 1 206 . 1 1 71 71 THR H H 1 8.198 0.009 . 1 . . . . 71 THR H . 16069 1 207 . 1 1 71 71 THR N N 15 116.304 0.034 . 1 . . . . 71 THR N . 16069 1 208 . 1 1 72 72 PRO CB C 13 32.472 0.077 . 1 . . . . 72 PRO CB . 16069 1 209 . 1 1 73 73 ALA H H 1 8.542 0.002 . 1 . . . . 73 ALA H . 16069 1 210 . 1 1 73 73 ALA CA C 13 53.051 0.023 . 1 . . . . 73 ALA CA . 16069 1 211 . 1 1 73 73 ALA CB C 13 18.971 0.040 . 1 . . . . 73 ALA CB . 16069 1 212 . 1 1 73 73 ALA N N 15 123.842 0.033 . 1 . . . . 73 ALA N . 16069 1 213 . 1 1 74 74 GLY H H 1 8.469 0.001 . 1 . . . . 74 GLY H . 16069 1 214 . 1 1 74 74 GLY CA C 13 45.438 0.003 . 1 . . . . 74 GLY CA . 16069 1 215 . 1 1 74 74 GLY N N 15 108.625 0.014 . 1 . . . . 74 GLY N . 16069 1 216 . 1 1 75 75 ALA H H 1 8.007 0.004 . 1 . . . . 75 ALA H . 16069 1 217 . 1 1 75 75 ALA CA C 13 52.881 0.002 . 1 . . . . 75 ALA CA . 16069 1 218 . 1 1 75 75 ALA CB C 13 19.428 0.142 . 1 . . . . 75 ALA CB . 16069 1 219 . 1 1 75 75 ALA N N 15 123.558 0.030 . 1 . . . . 75 ALA N . 16069 1 220 . 1 1 76 76 GLN H H 1 8.404 0.002 . 1 . . . . 76 GLN H . 16069 1 221 . 1 1 76 76 GLN CA C 13 56.170 0.050 . 1 . . . . 76 GLN CA . 16069 1 222 . 1 1 76 76 GLN CB C 13 29.316 0.043 . 1 . . . . 76 GLN CB . 16069 1 223 . 1 1 76 76 GLN N N 15 118.691 0.052 . 1 . . . . 76 GLN N . 16069 1 224 . 1 1 77 77 GLY H H 1 8.393 0.003 . 1 . . . . 77 GLY H . 16069 1 225 . 1 1 77 77 GLY CA C 13 45.785 0.050 . 1 . . . . 77 GLY CA . 16069 1 226 . 1 1 77 77 GLY N N 15 109.751 0.029 . 1 . . . . 77 GLY N . 16069 1 227 . 1 1 78 78 ASN CA C 13 53.494 0.009 . 1 . . . . 78 ASN CA . 16069 1 228 . 1 1 78 78 ASN CB C 13 38.605 0.050 . 1 . . . . 78 ASN CB . 16069 1 229 . 1 1 79 79 ARG H H 1 7.968 0.002 . 1 . . . . 79 ARG H . 16069 1 230 . 1 1 79 79 ARG CA C 13 56.101 0.004 . 1 . . . . 79 ARG CA . 16069 1 231 . 1 1 79 79 ARG CB C 13 31.232 0.062 . 1 . . . . 79 ARG CB . 16069 1 232 . 1 1 79 79 ARG N N 15 120.167 0.019 . 1 . . . . 79 ARG N . 16069 1 233 . 1 1 80 80 ALA H H 1 8.242 0.006 . 1 . . . . 80 ALA H . 16069 1 234 . 1 1 80 80 ALA CA C 13 51.991 0.028 . 1 . . . . 80 ALA CA . 16069 1 235 . 1 1 80 80 ALA CB C 13 19.750 0.073 . 1 . . . . 80 ALA CB . 16069 1 236 . 1 1 80 80 ALA N N 15 125.609 0.021 . 1 . . . . 80 ALA N . 16069 1 237 . 1 1 81 81 ALA H H 1 7.993 0.006 . 1 . . . . 81 ALA H . 16069 1 238 . 1 1 81 81 ALA CA C 13 51.966 0.003 . 1 . . . . 81 ALA CA . 16069 1 239 . 1 1 81 81 ALA CB C 13 19.598 0.050 . 1 . . . . 81 ALA CB . 16069 1 240 . 1 1 81 81 ALA N N 15 121.866 0.020 . 1 . . . . 81 ALA N . 16069 1 241 . 1 1 82 82 GLY H H 1 8.470 0.004 . 1 . . . . 82 GLY H . 16069 1 242 . 1 1 82 82 GLY CA C 13 47.178 0.006 . 1 . . . . 82 GLY CA . 16069 1 243 . 1 1 82 82 GLY N N 15 107.212 0.039 . 1 . . . . 82 GLY N . 16069 1 244 . 1 1 83 83 ILE H H 1 7.866 0.003 . 1 . . . . 83 ILE H . 16069 1 245 . 1 1 83 83 ILE CA C 13 58.205 0.005 . 1 . . . . 83 ILE CA . 16069 1 246 . 1 1 83 83 ILE CB C 13 41.821 0.050 . 1 . . . . 83 ILE CB . 16069 1 247 . 1 1 83 83 ILE N N 15 111.602 0.033 . 1 . . . . 83 ILE N . 16069 1 248 . 1 1 84 84 GLY H H 1 8.876 0.005 . 1 . . . . 84 GLY H . 16069 1 249 . 1 1 84 84 GLY CA C 13 44.787 0.024 . 1 . . . . 84 GLY CA . 16069 1 250 . 1 1 84 84 GLY N N 15 108.368 0.046 . 1 . . . . 84 GLY N . 16069 1 251 . 1 1 85 85 VAL H H 1 8.885 0.003 . 1 . . . . 85 VAL H . 16069 1 252 . 1 1 85 85 VAL CA C 13 60.963 0.015 . 1 . . . . 85 VAL CA . 16069 1 253 . 1 1 85 85 VAL N N 15 127.070 0.021 . 1 . . . . 85 VAL N . 16069 1 254 . 1 1 86 86 GLN H H 1 9.115 0.004 . 1 . . . . 86 GLN H . 16069 1 255 . 1 1 86 86 GLN CA C 13 54.576 0.038 . 1 . . . . 86 GLN CA . 16069 1 256 . 1 1 86 86 GLN CB C 13 31.744 0.105 . 1 . . . . 86 GLN CB . 16069 1 257 . 1 1 86 86 GLN N N 15 126.822 0.033 . 1 . . . . 86 GLN N . 16069 1 258 . 1 1 87 87 PHE H H 1 8.333 0.002 . 1 . . . . 87 PHE H . 16069 1 259 . 1 1 87 87 PHE CA C 13 53.455 0.050 . 1 . . . . 87 PHE CA . 16069 1 260 . 1 1 87 87 PHE CB C 13 35.205 0.050 . 1 . . . . 87 PHE CB . 16069 1 261 . 1 1 87 87 PHE N N 15 127.441 0.015 . 1 . . . . 87 PHE N . 16069 1 262 . 1 1 88 88 PRO CA C 13 62.574 0.050 . 1 . . . . 88 PRO CA . 16069 1 263 . 1 1 88 88 PRO CB C 13 32.178 0.001 . 1 . . . . 88 PRO CB . 16069 1 264 . 1 1 89 89 ASP H H 1 8.368 0.004 . 1 . . . . 89 ASP H . 16069 1 265 . 1 1 89 89 ASP CA C 13 54.123 0.006 . 1 . . . . 89 ASP CA . 16069 1 266 . 1 1 89 89 ASP CB C 13 41.455 0.055 . 1 . . . . 89 ASP CB . 16069 1 267 . 1 1 89 89 ASP N N 15 119.464 0.025 . 1 . . . . 89 ASP N . 16069 1 268 . 1 1 90 90 GLY H H 1 8.247 0.004 . 1 . . . . 90 GLY H . 16069 1 269 . 1 1 90 90 GLY CA C 13 45.074 0.050 . 1 . . . . 90 GLY CA . 16069 1 270 . 1 1 90 90 GLY N N 15 109.970 0.014 . 1 . . . . 90 GLY N . 16069 1 271 . 1 1 91 91 PRO CA C 13 65.445 0.050 . 1 . . . . 91 PRO CA . 16069 1 272 . 1 1 91 91 PRO CB C 13 32.287 0.050 . 1 . . . . 91 PRO CB . 16069 1 273 . 1 1 92 92 GLU H H 1 8.982 0.002 . 1 . . . . 92 GLU H . 16069 1 274 . 1 1 92 92 GLU CA C 13 59.809 0.010 . 1 . . . . 92 GLU CA . 16069 1 275 . 1 1 92 92 GLU CB C 13 28.989 0.118 . 1 . . . . 92 GLU CB . 16069 1 276 . 1 1 92 92 GLU N N 15 118.314 0.022 . 1 . . . . 92 GLU N . 16069 1 277 . 1 1 93 93 GLY H H 1 7.806 0.006 . 1 . . . . 93 GLY H . 16069 1 278 . 1 1 93 93 GLY CA C 13 46.808 0.015 . 1 . . . . 93 GLY CA . 16069 1 279 . 1 1 93 93 GLY N N 15 108.016 0.019 . 1 . . . . 93 GLY N . 16069 1 280 . 1 1 94 94 GLU H H 1 8.106 0.004 . 1 . . . . 94 GLU H . 16069 1 281 . 1 1 94 94 GLU CA C 13 59.182 0.050 . 1 . . . . 94 GLU CA . 16069 1 282 . 1 1 94 94 GLU CB C 13 29.794 0.060 . 1 . . . . 94 GLU CB . 16069 1 283 . 1 1 94 94 GLU N N 15 121.497 0.025 . 1 . . . . 94 GLU N . 16069 1 284 . 1 1 95 95 ALA H H 1 7.919 0.002 . 1 . . . . 95 ALA H . 16069 1 285 . 1 1 95 95 ALA CA C 13 55.108 0.014 . 1 . . . . 95 ALA CA . 16069 1 286 . 1 1 95 95 ALA CB C 13 18.231 0.074 . 1 . . . . 95 ALA CB . 16069 1 287 . 1 1 95 95 ALA N N 15 119.337 0.006 . 1 . . . . 95 ALA N . 16069 1 288 . 1 1 96 96 VAL H H 1 7.110 0.003 . 1 . . . . 96 VAL H . 16069 1 289 . 1 1 96 96 VAL CA C 13 66.232 0.004 . 1 . . . . 96 VAL CA . 16069 1 290 . 1 1 96 96 VAL CB C 13 31.345 0.095 . 1 . . . . 96 VAL CB . 16069 1 291 . 1 1 96 96 VAL N N 15 117.648 0.020 . 1 . . . . 96 VAL N . 16069 1 292 . 1 1 97 97 ARG H H 1 8.152 0.002 . 1 . . . . 97 ARG H . 16069 1 293 . 1 1 97 97 ARG CA C 13 60.963 0.015 . 1 . . . . 97 ARG CA . 16069 1 294 . 1 1 97 97 ARG CB C 13 30.501 0.134 . 1 . . . . 97 ARG CB . 16069 1 295 . 1 1 97 97 ARG N N 15 120.821 0.028 . 1 . . . . 97 ARG N . 16069 1 296 . 1 1 98 98 ASN H H 1 8.792 0.005 . 1 . . . . 98 ASN H . 16069 1 297 . 1 1 98 98 ASN CA C 13 56.374 0.025 . 1 . . . . 98 ASN CA . 16069 1 298 . 1 1 98 98 ASN CB C 13 38.484 0.024 . 1 . . . . 98 ASN CB . 16069 1 299 . 1 1 98 98 ASN N N 15 115.797 0.028 . 1 . . . . 98 ASN N . 16069 1 300 . 1 1 99 99 LYS H H 1 7.685 0.002 . 1 . . . . 99 LYS H . 16069 1 301 . 1 1 99 99 LYS CA C 13 59.683 0.050 . 1 . . . . 99 LYS CA . 16069 1 302 . 1 1 99 99 LYS CB C 13 32.394 0.074 . 1 . . . . 99 LYS CB . 16069 1 303 . 1 1 99 99 LYS N N 15 121.438 0.012 . 1 . . . . 99 LYS N . 16069 1 304 . 1 1 100 100 ILE H H 1 7.939 0.003 . 1 . . . . 100 ILE H . 16069 1 305 . 1 1 100 100 ILE CA C 13 66.543 0.009 . 1 . . . . 100 ILE CA . 16069 1 306 . 1 1 100 100 ILE CB C 13 38.269 0.050 . 1 . . . . 100 ILE CB . 16069 1 307 . 1 1 100 100 ILE N N 15 119.318 0.015 . 1 . . . . 100 ILE N . 16069 1 308 . 1 1 101 101 GLU H H 1 8.655 0.001 . 1 . . . . 101 GLU H . 16069 1 309 . 1 1 101 101 GLU CA C 13 60.305 0.007 . 1 . . . . 101 GLU CA . 16069 1 310 . 1 1 101 101 GLU CB C 13 28.886 0.150 . 1 . . . . 101 GLU CB . 16069 1 311 . 1 1 101 101 GLU N N 15 117.644 0.026 . 1 . . . . 101 GLU N . 16069 1 312 . 1 1 102 102 THR H H 1 8.077 0.001 . 1 . . . . 102 THR H . 16069 1 313 . 1 1 102 102 THR CA C 13 66.805 0.014 . 1 . . . . 102 THR CA . 16069 1 314 . 1 1 102 102 THR CB C 13 69.032 0.050 . 1 . . . . 102 THR CB . 16069 1 315 . 1 1 102 102 THR N N 15 115.593 0.046 . 1 . . . . 102 THR N . 16069 1 316 . 1 1 103 103 LEU H H 1 7.645 0.002 . 1 . . . . 103 LEU H . 16069 1 317 . 1 1 103 103 LEU CA C 13 57.826 0.017 . 1 . . . . 103 LEU CA . 16069 1 318 . 1 1 103 103 LEU CB C 13 43.174 0.015 . 1 . . . . 103 LEU CB . 16069 1 319 . 1 1 103 103 LEU N N 15 122.670 0.017 . 1 . . . . 103 LEU N . 16069 1 320 . 1 1 104 104 LEU H H 1 7.970 0.003 . 1 . . . . 104 LEU H . 16069 1 321 . 1 1 104 104 LEU CA C 13 55.471 0.040 . 1 . . . . 104 LEU CA . 16069 1 322 . 1 1 104 104 LEU CB C 13 41.776 0.075 . 1 . . . . 104 LEU CB . 16069 1 323 . 1 1 104 104 LEU N N 15 115.636 0.025 . 1 . . . . 104 LEU N . 16069 1 324 . 1 1 105 105 ALA H H 1 7.445 0.001 . 1 . . . . 105 ALA H . 16069 1 325 . 1 1 105 105 ALA CA C 13 54.227 0.016 . 1 . . . . 105 ALA CA . 16069 1 326 . 1 1 105 105 ALA CB C 13 18.531 0.064 . 1 . . . . 105 ALA CB . 16069 1 327 . 1 1 105 105 ALA N N 15 123.033 0.017 . 1 . . . . 105 ALA N . 16069 1 328 . 1 1 106 106 GLY H H 1 8.272 0.001 . 1 . . . . 106 GLY H . 16069 1 329 . 1 1 106 106 GLY CA C 13 45.597 0.002 . 1 . . . . 106 GLY CA . 16069 1 330 . 1 1 106 106 GLY N N 15 107.405 0.014 . 1 . . . . 106 GLY N . 16069 1 331 . 1 1 107 107 LEU H H 1 7.785 0.001 . 1 . . . . 107 LEU H . 16069 1 332 . 1 1 107 107 LEU CA C 13 55.664 0.021 . 1 . . . . 107 LEU CA . 16069 1 333 . 1 1 107 107 LEU CB C 13 42.622 0.081 . 1 . . . . 107 LEU CB . 16069 1 334 . 1 1 107 107 LEU N N 15 121.460 0.015 . 1 . . . . 107 LEU N . 16069 1 335 . 1 1 108 108 THR H H 1 8.160 0.001 . 1 . . . . 108 THR H . 16069 1 336 . 1 1 108 108 THR CA C 13 61.627 0.006 . 1 . . . . 108 THR CA . 16069 1 337 . 1 1 108 108 THR CB C 13 69.985 0.050 . 1 . . . . 108 THR CB . 16069 1 338 . 1 1 108 108 THR N N 15 114.486 0.022 . 1 . . . . 108 THR N . 16069 1 339 . 1 1 109 109 THR H H 1 8.093 0.002 . 1 . . . . 109 THR H . 16069 1 340 . 1 1 109 109 THR CA C 13 61.832 0.030 . 1 . . . . 109 THR CA . 16069 1 341 . 1 1 109 109 THR CB C 13 69.810 0.050 . 1 . . . . 109 THR CB . 16069 1 342 . 1 1 109 109 THR N N 15 115.702 0.010 . 1 . . . . 109 THR N . 16069 1 343 . 1 1 110 110 SER H H 1 8.256 0.002 . 1 . . . . 110 SER H . 16069 1 344 . 1 1 110 110 SER CA C 13 58.486 0.010 . 1 . . . . 110 SER CA . 16069 1 345 . 1 1 110 110 SER CB C 13 63.952 0.025 . 1 . . . . 110 SER CB . 16069 1 346 . 1 1 110 110 SER N N 15 117.451 0.011 . 1 . . . . 110 SER N . 16069 1 347 . 1 1 111 111 ASP H H 1 8.279 0.002 . 1 . . . . 111 ASP H . 16069 1 348 . 1 1 111 111 ASP CA C 13 54.353 0.012 . 1 . . . . 111 ASP CA . 16069 1 349 . 1 1 111 111 ASP CB C 13 41.276 0.062 . 1 . . . . 111 ASP CB . 16069 1 350 . 1 1 111 111 ASP N N 15 122.211 0.012 . 1 . . . . 111 ASP N . 16069 1 351 . 1 1 112 112 LYS H H 1 8.037 0.001 . 1 . . . . 112 LYS H . 16069 1 352 . 1 1 112 112 LYS CA C 13 54.190 0.050 . 1 . . . . 112 LYS CA . 16069 1 353 . 1 1 112 112 LYS CB C 13 32.794 0.050 . 1 . . . . 112 LYS CB . 16069 1 354 . 1 1 112 112 LYS N N 15 121.859 0.006 . 1 . . . . 112 LYS N . 16069 1 355 . 1 1 113 113 PRO CA C 13 63.155 0.050 . 1 . . . . 113 PRO CA . 16069 1 356 . 1 1 113 113 PRO CB C 13 32.164 0.050 . 1 . . . . 113 PRO CB . 16069 1 357 . 1 1 114 114 THR H H 1 8.238 0.001 . 1 . . . . 114 THR H . 16069 1 358 . 1 1 114 114 THR CA C 13 62.000 0.050 . 1 . . . . 114 THR CA . 16069 1 359 . 1 1 114 114 THR CB C 13 69.796 0.050 . 1 . . . . 114 THR CB . 16069 1 360 . 1 1 114 114 THR N N 15 114.220 0.012 . 1 . . . . 114 THR N . 16069 1 361 . 1 1 115 115 HIS CA C 13 56.132 0.050 . 1 . . . . 115 HIS CA . 16069 1 362 . 1 1 115 115 HIS CB C 13 30.993 0.050 . 1 . . . . 115 HIS CB . 16069 1 363 . 1 1 116 116 THR H H 1 8.037 0.003 . 1 . . . . 116 THR H . 16069 1 364 . 1 1 116 116 THR CA C 13 61.740 0.016 . 1 . . . . 116 THR CA . 16069 1 365 . 1 1 116 116 THR CB C 13 69.875 0.050 . 1 . . . . 116 THR CB . 16069 1 366 . 1 1 116 116 THR N N 15 115.691 0.012 . 1 . . . . 116 THR N . 16069 1 367 . 1 1 117 117 MET H H 1 7.957 0.002 . 1 . . . . 117 MET H . 16069 1 368 . 1 1 117 117 MET CA C 13 57.239 0.050 . 1 . . . . 117 MET CA . 16069 1 369 . 1 1 117 117 MET CB C 13 33.982 0.050 . 1 . . . . 117 MET CB . 16069 1 370 . 1 1 117 117 MET N N 15 127.775 0.012 . 1 . . . . 117 MET N . 16069 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_1H-15N_NOE _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode 1H-15N_NOE _Heteronucl_NOE_list.Entry_ID 16069 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 500 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 1.0 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 5 '1H-15N NOE' . . . 16069 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $Analysis_CCPN . . 16069 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 6 6 ALA H H 1 . 1 1 6 6 ALA N N 15 -0.409 0.095 . . . . . . . . . . 16069 1 2 . 1 1 7 7 ARG H H 1 . 1 1 7 7 ARG N N 15 -0.125 0.068 . . . . . . . . . . 16069 1 3 . 1 1 10 10 ILE H H 1 . 1 1 10 10 ILE N N 15 0.432 0.033 . . . . . . . . . . 16069 1 4 . 1 1 11 11 LEU H H 1 . 1 1 11 11 LEU N N 15 0.659 0.047 . . . . . . . . . . 16069 1 5 . 1 1 12 12 SER H H 1 . 1 1 12 12 SER N N 15 0.609 0.037 . . . . . . . . . . 16069 1 6 . 1 1 13 13 LEU H H 1 . 1 1 13 13 LEU N N 15 0.387 0.032 . . . . . . . . . . 16069 1 7 . 1 1 14 14 ALA H H 1 . 1 1 14 14 ALA N N 15 0.804 0.045 . . . . . . . . . . 16069 1 8 . 1 1 15 15 LEU H H 1 . 1 1 15 15 LEU N N 15 0.678 0.046 . . . . . . . . . . 16069 1 9 . 1 1 16 16 LYS H H 1 . 1 1 16 16 LYS N N 15 0.688 0.038 . . . . . . . . . . 16069 1 10 . 1 1 17 17 ASP H H 1 . 1 1 17 17 ASP N N 15 0.615 0.028 . . . . . . . . . . 16069 1 11 . 1 1 18 18 LYS H H 1 . 1 1 18 18 LYS N N 15 0.680 0.055 . . . . . . . . . . 16069 1 12 . 1 1 20 20 ALA H H 1 . 1 1 20 20 ALA N N 15 0.640 0.031 . . . . . . . . . . 16069 1 13 . 1 1 21 21 LEU H H 1 . 1 1 21 21 LEU N N 15 0.649 0.035 . . . . . . . . . . 16069 1 14 . 1 1 22 22 TYR H H 1 . 1 1 22 22 TYR N N 15 0.809 0.046 . . . . . . . . . . 16069 1 15 . 1 1 23 23 SER H H 1 . 1 1 23 23 SER N N 15 0.791 0.036 . . . . . . . . . . 16069 1 16 . 1 1 24 24 ALA H H 1 . 1 1 24 24 ALA N N 15 0.692 0.035 . . . . . . . . . . 16069 1 17 . 1 1 25 25 TYR H H 1 . 1 1 25 25 TYR N N 15 0.718 0.042 . . . . . . . . . . 16069 1 18 . 1 1 29 29 VAL H H 1 . 1 1 29 29 VAL N N 15 0.811 0.063 . . . . . . . . . . 16069 1 19 . 1 1 30 30 LYS H H 1 . 1 1 30 30 LYS N N 15 0.839 0.083 . . . . . . . . . . 16069 1 20 . 1 1 31 31 GLY H H 1 . 1 1 31 31 GLY N N 15 0.656 0.065 . . . . . . . . . . 16069 1 21 . 1 1 32 32 GLY H H 1 . 1 1 32 32 GLY N N 15 0.672 0.034 . . . . . . . . . . 16069 1 22 . 1 1 33 33 GLY H H 1 . 1 1 33 33 GLY N N 15 0.687 0.075 . . . . . . . . . . 16069 1 23 . 1 1 34 34 ILE H H 1 . 1 1 34 34 ILE N N 15 0.798 0.052 . . . . . . . . . . 16069 1 24 . 1 1 35 35 PHE H H 1 . 1 1 35 35 PHE N N 15 0.816 0.077 . . . . . . . . . . 16069 1 25 . 1 1 36 36 VAL H H 1 . 1 1 36 36 VAL N N 15 0.820 0.058 . . . . . . . . . . 16069 1 26 . 1 1 38 38 THR H H 1 . 1 1 38 38 THR N N 15 0.610 0.046 . . . . . . . . . . 16069 1 27 . 1 1 40 40 LYS H H 1 . 1 1 40 40 LYS N N 15 0.755 0.035 . . . . . . . . . . 16069 1 28 . 1 1 41 41 ARG H H 1 . 1 1 41 41 ARG N N 15 0.534 0.035 . . . . . . . . . . 16069 1 29 . 1 1 42 42 TYR H H 1 . 1 1 42 42 TYR N N 15 0.257 0.028 . . . . . . . . . . 16069 1 30 . 1 1 43 43 MET H H 1 . 1 1 43 43 MET N N 15 0.685 0.064 . . . . . . . . . . 16069 1 31 . 1 1 44 44 LEU H H 1 . 1 1 44 44 LEU N N 15 0.407 0.044 . . . . . . . . . . 16069 1 32 . 1 1 45 45 GLY H H 1 . 1 1 45 45 GLY N N 15 0.857 0.094 . . . . . . . . . . 16069 1 33 . 1 1 47 47 GLU H H 1 . 1 1 47 47 GLU N N 15 0.648 0.039 . . . . . . . . . . 16069 1 34 . 1 1 48 48 VAL H H 1 . 1 1 48 48 VAL N N 15 0.632 0.038 . . . . . . . . . . 16069 1 35 . 1 1 49 49 PHE H H 1 . 1 1 49 49 PHE N N 15 0.726 0.047 . . . . . . . . . . 16069 1 36 . 1 1 50 50 LEU H H 1 . 1 1 50 50 LEU N N 15 0.710 0.055 . . . . . . . . . . 16069 1 37 . 1 1 51 51 LEU H H 1 . 1 1 51 51 LEU N N 15 0.755 0.056 . . . . . . . . . . 16069 1 38 . 1 1 52 52 LEU H H 1 . 1 1 52 52 LEU N N 15 0.849 0.063 . . . . . . . . . . 16069 1 39 . 1 1 53 53 THR H H 1 . 1 1 53 53 THR N N 15 0.665 0.067 . . . . . . . . . . 16069 1 40 . 1 1 54 54 LEU H H 1 . 1 1 54 54 LEU N N 15 0.681 0.044 . . . . . . . . . . 16069 1 41 . 1 1 56 56 ASP H H 1 . 1 1 56 56 ASP N N 15 0.598 0.036 . . . . . . . . . . 16069 1 42 . 1 1 57 57 SER H H 1 . 1 1 57 57 SER N N 15 0.589 0.025 . . . . . . . . . . 16069 1 43 . 1 1 59 59 GLU H H 1 . 1 1 59 59 GLU N N 15 0.518 0.026 . . . . . . . . . . 16069 1 44 . 1 1 60 60 ARG H H 1 . 1 1 60 60 ARG N N 15 0.609 0.039 . . . . . . . . . . 16069 1 45 . 1 1 61 61 LEU H H 1 . 1 1 61 61 LEU N N 15 0.695 0.046 . . . . . . . . . . 16069 1 46 . 1 1 63 63 VAL H H 1 . 1 1 63 63 VAL N N 15 0.667 0.051 . . . . . . . . . . 16069 1 47 . 1 1 64 64 ALA H H 1 . 1 1 64 64 ALA N N 15 0.659 0.040 . . . . . . . . . . 16069 1 48 . 1 1 65 65 GLY H H 1 . 1 1 65 65 GLY N N 15 0.619 0.039 . . . . . . . . . . 16069 1 49 . 1 1 66 66 LYS H H 1 . 1 1 66 66 LYS N N 15 0.747 0.061 . . . . . . . . . . 16069 1 50 . 1 1 67 67 VAL H H 1 . 1 1 67 67 VAL N N 15 0.772 0.068 . . . . . . . . . . 16069 1 51 . 1 1 70 70 THR H H 1 . 1 1 70 70 THR N N 15 0.723 0.060 . . . . . . . . . . 16069 1 52 . 1 1 71 71 THR H H 1 . 1 1 71 71 THR N N 15 0.472 0.069 . . . . . . . . . . 16069 1 53 . 1 1 73 73 ALA H H 1 . 1 1 73 73 ALA N N 15 0.534 0.036 . . . . . . . . . . 16069 1 54 . 1 1 74 74 GLY H H 1 . 1 1 74 74 GLY N N 15 0.510 0.051 . . . . . . . . . . 16069 1 55 . 1 1 75 75 ALA H H 1 . 1 1 75 75 ALA N N 15 0.415 0.046 . . . . . . . . . . 16069 1 56 . 1 1 76 76 GLN H H 1 . 1 1 76 76 GLN N N 15 0.200 0.032 . . . . . . . . . . 16069 1 57 . 1 1 77 77 GLY H H 1 . 1 1 77 77 GLY N N 15 0.235 0.038 . . . . . . . . . . 16069 1 58 . 1 1 79 79 ARG H H 1 . 1 1 79 79 ARG N N 15 0.278 0.033 . . . . . . . . . . 16069 1 59 . 1 1 80 80 ALA H H 1 . 1 1 80 80 ALA N N 15 0.431 0.029 . . . . . . . . . . 16069 1 60 . 1 1 81 81 ALA H H 1 . 1 1 81 81 ALA N N 15 0.382 0.021 . . . . . . . . . . 16069 1 61 . 1 1 82 82 GLY H H 1 . 1 1 82 82 GLY N N 15 0.778 0.047 . . . . . . . . . . 16069 1 62 . 1 1 83 83 ILE H H 1 . 1 1 83 83 ILE N N 15 0.895 0.064 . . . . . . . . . . 16069 1 63 . 1 1 84 84 GLY H H 1 . 1 1 84 84 GLY N N 15 0.751 0.094 . . . . . . . . . . 16069 1 64 . 1 1 85 85 VAL H H 1 . 1 1 85 85 VAL N N 15 0.784 0.078 . . . . . . . . . . 16069 1 65 . 1 1 86 86 GLN H H 1 . 1 1 86 86 GLN N N 15 0.653 0.057 . . . . . . . . . . 16069 1 66 . 1 1 87 87 PHE H H 1 . 1 1 87 87 PHE N N 15 0.774 0.055 . . . . . . . . . . 16069 1 67 . 1 1 89 89 ASP H H 1 . 1 1 89 89 ASP N N 15 0.437 0.025 . . . . . . . . . . 16069 1 68 . 1 1 90 90 GLY H H 1 . 1 1 90 90 GLY N N 15 -0.140 0.022 . . . . . . . . . . 16069 1 69 . 1 1 92 92 GLU H H 1 . 1 1 92 92 GLU N N 15 0.642 0.032 . . . . . . . . . . 16069 1 70 . 1 1 93 93 GLY H H 1 . 1 1 93 93 GLY N N 15 0.654 0.040 . . . . . . . . . . 16069 1 71 . 1 1 94 94 GLU H H 1 . 1 1 94 94 GLU N N 15 0.678 0.030 . . . . . . . . . . 16069 1 72 . 1 1 96 96 VAL H H 1 . 1 1 96 96 VAL N N 15 0.818 0.036 . . . . . . . . . . 16069 1 73 . 1 1 97 97 ARG H H 1 . 1 1 97 97 ARG N N 15 0.581 0.041 . . . . . . . . . . 16069 1 74 . 1 1 98 98 ASN H H 1 . 1 1 98 98 ASN N N 15 0.743 0.036 . . . . . . . . . . 16069 1 75 . 1 1 99 99 LYS H H 1 . 1 1 99 99 LYS N N 15 0.719 0.031 . . . . . . . . . . 16069 1 76 . 1 1 101 101 GLU H H 1 . 1 1 101 101 GLU N N 15 0.675 0.041 . . . . . . . . . . 16069 1 77 . 1 1 103 103 LEU H H 1 . 1 1 103 103 LEU N N 15 0.779 0.040 . . . . . . . . . . 16069 1 78 . 1 1 104 104 LEU H H 1 . 1 1 104 104 LEU N N 15 0.651 0.037 . . . . . . . . . . 16069 1 79 . 1 1 105 105 ALA H H 1 . 1 1 105 105 ALA N N 15 0.633 0.032 . . . . . . . . . . 16069 1 80 . 1 1 106 106 GLY H H 1 . 1 1 106 106 GLY N N 15 0.522 0.049 . . . . . . . . . . 16069 1 81 . 1 1 107 107 LEU H H 1 . 1 1 107 107 LEU N N 15 0.403 0.020 . . . . . . . . . . 16069 1 82 . 1 1 108 108 THR H H 1 . 1 1 108 108 THR N N 15 0.198 0.031 . . . . . . . . . . 16069 1 83 . 1 1 110 110 SER H H 1 . 1 1 110 110 SER N N 15 -0.085 0.035 . . . . . . . . . . 16069 1 84 . 1 1 111 111 ASP H H 1 . 1 1 111 111 ASP N N 15 -0.196 0.019 . . . . . . . . . . 16069 1 85 . 1 1 112 112 LYS H H 1 . 1 1 112 112 LYS N N 15 -0.132 0.012 . . . . . . . . . . 16069 1 86 . 1 1 114 114 THR H H 1 . 1 1 114 114 THR N N 15 -0.691 0.018 . . . . . . . . . . 16069 1 87 . 1 1 117 117 MET H H 1 . 1 1 117 117 MET N N 15 -1.160 0.017 . . . . . . . . . . 16069 1 stop_ save_