data_15521 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15521 _Entry.Title ; Backbone Dynamics from 15N NMR Relaxation Measurements of the Rat Thyroid Transcription Factor 1 Homeodomain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-10-12 _Entry.Accession_date 2007-10-12 _Entry.Last_release_date 2008-06-27 _Entry.Original_release_date 2008-06-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'This BMRB deposition contains 15N and 1H chemical shifts of backbone and side chain H-N groups and 15N relaxation parameters, T1, T2 and 1H-15N NOE for the 15N-labeled rat thyroid transcription factor 1 homeodomain at 286 K, pH=4.3.' _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 Devrim Gumral . . . 15521 2 Luana Nadalin . . . 15521 3 Alessandra Corazza . . . 15521 4 Federico Fogolari . . . 15521 5 Giuseppe Damante . . . 15521 6 Paolo Viglino . . . 15521 7 Gennaro Esposito . . . 15521 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Udine, Scienze e Tecnologie Biomediche' . 15521 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15521 heteronucl_NOEs 1 15521 heteronucl_T1_relaxation 1 15521 heteronucl_T2_relaxation 1 15521 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 86 15521 '1H chemical shifts' 101 15521 'heteronuclear NOE values' 66 15521 'T1 relaxation values' 66 15521 'T2 relaxation values' 66 15521 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-06-27 2007-10-12 original author . 15521 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1FTT 'NMR solution structure' 15521 stop_ save_ ############### # Citations # ############### save_1 _Citation.Sf_category citations _Citation.Sf_framecode 1 _Citation.Entry_ID 15521 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18167145 _Citation.Full_citation . _Citation.Title 'Helix mobility and recognition function of the rat thyroid transcription factor 1 homeodomain - hints from 15N-NMR relaxation studies' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 275 _Citation.Journal_issue 3 _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 435 _Citation.Page_last 448 _Citation.Year 2007 _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 Devrim Gumral . . . 15521 1 2 Luana Nadalin . . . 15521 1 3 Alessandra Corazza . . . 15521 1 4 Federico Fogolari . . . 15521 1 5 Giuseppe Damante . . . 15521 1 6 Paolo Viglino . . . 15521 1 7 Gennaro Esposito . . . 15521 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'backbone dynamics' 15521 1 'model-free approach' 15521 1 'NMR 15N relaxation' 15521 1 'spectral density mapping' 15521 1 'thyroid transcription factor 1 homeodomain' 15521 1 stop_ save_ save_2 _Citation.Sf_category citations _Citation.Sf_framecode 2 _Citation.Entry_ID 15521 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structural study of rat thyroid transcription factor 1 homeodomain (TTF-1 HD) by nuclear magnetic resonance' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev FEBS _Citation.Journal_name_full . _Citation.Journal_volume 336 _Citation.Journal_issue 3 _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 397 _Citation.Page_last 402 _Citation.Year 1993 _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 Paolo Viglino . . . 15521 2 2 Federico Fogolari . . . 15521 2 3 Silvestro Formisano . . . 15521 2 4 Nadia Bortolotti . . . 15521 2 5 Giuseppe Damante . . . 15521 2 6 Roberto 'Di Lauro' . . . 15521 2 7 Gennaro Esposito . . . 15521 2 stop_ save_ save_3 _Citation.Sf_category citations _Citation.Sf_framecode 3 _Citation.Entry_ID 15521 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Hydrogen-deuterium exchange studies of the rat thyroid transcription factor 1 homeodomain' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 397 _Citation.Page_last 407 _Citation.Year 1997 _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 Gennaro Esposito . . . 15521 3 2 Federico Fogolari . . . 15521 3 3 Giuseppe Damante . . . 15521 3 4 Silvestro Formisano . . . 15521 3 5 Gianluca Tell . . . 15521 3 6 Antonio Leonardi . . . 15521 3 7 Roberto 'Di Lauro' . . . 15521 3 8 Paolo Viglino . . . 15521 3 stop_ save_ save_4 _Citation.Sf_category citations _Citation.Sf_framecode 4 _Citation.Entry_ID 15521 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Analysis of the solution structure of the homeodomain of rat thyroid transcription factor 1 by 1H-NMR spectroscopy and restrained molecular mechanics' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem' _Citation.Journal_name_full . _Citation.Journal_volume 241 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 101 _Citation.Page_last 113 _Citation.Year 1996 _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 Gennaro Esposito . . . 15521 4 2 Federico Fogolari . . . 15521 4 3 Giuseppe Damante . . . 15521 4 4 Silvestro Formisano . . . 15521 4 5 Gianluca Tell . . . 15521 4 6 Antonio Leonardi . . . 15521 4 7 Roberto 'Di Lauro' . . . 15521 4 8 Paolo Viglino . . . 15521 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15521 _Assembly.ID 1 _Assembly.Name 'TTF-1 HD' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 8443.9 _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 'TTF-1 HD' 1 $TTF-1_HD A . yes native no no . . . 15521 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 1FTT . . 'solution NMR' . . . 15521 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TTF-1_HD _Entity.Sf_category entity _Entity.Sf_framecode TTF-1_HD _Entity.Entry_ID 15521 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TTF-1_HD _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 ; MRRKRRVLFSQAQVYELERR FKQQKYLSAPEREHLASMIH LTPTQVKIWFQNHRYKMKRQ AKDKAAQQ ; _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 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Homeodomain of the rat thyroid transcription factor 1' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8443.9 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The molecule studied here corresponds to the segment 160-226 of the whole rat thyroid transcription factor plus an extra methionyl residue at the N-terminus numbered as zero.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 1FTT . "Thyroid Transcription Factor 1 Homeodomain (Rattus Norvegicus)" . . . . . 100.00 68 100.00 100.00 3.63e-40 . . . . 15521 1 2 no DBJ BAA07231 . "thyroid transcription factor-1 [Rattus norvegicus]" . . . . . 98.53 373 100.00 100.00 2.00e-35 . . . . 15521 1 3 no DBJ BAA23527 . "thyroid transcription factor-1 [Homo sapiens]" . . . . . 97.06 358 100.00 100.00 6.08e-35 . . . . 15521 1 4 no DBJ BAA23529 . "thyroid transcriptional factor-1 [Homo sapiens]" . . . . . 97.06 371 100.00 100.00 2.27e-35 . . . . 15521 1 5 no DBJ BAB24155 . "unnamed protein product [Mus musculus]" . . . . . 98.53 200 100.00 100.00 1.44e-40 . . . . 15521 1 6 no DBJ BAB32434 . "thyroid transcription factor-1 [Lethenteron camtschaticum]" . . . . . 98.53 412 97.01 98.51 6.85e-34 . . . . 15521 1 7 no EMBL CAA11493 . "Homeodomain protein NKx2.1 [Gallus gallus]" . . . . . 98.53 344 97.01 98.51 1.40e-37 . . . . 15521 1 8 no EMBL CAA37851 . "thyroid nuclear factor 1 [Rattus norvegicus]" . . . . . 98.53 372 100.00 100.00 1.08e-35 . . . . 15521 1 9 no EMBL CAA54868 . "thyroid transcription factor-1 [Canis lupus familiaris]" . . . . . 98.53 371 100.00 100.00 1.02e-35 . . . . 15521 1 10 no EMBL CAA58053 . "thyroid transcription factor 1 [Homo sapiens]" . . . . . 98.53 371 100.00 100.00 1.06e-35 . . . . 15521 1 11 no EMBL CAG09890 . "unnamed protein product, partial [Tetraodon nigroviridis]" . . . . . 98.53 353 100.00 100.00 1.83e-38 . . . . 15521 1 12 no GB AAA86099 . "thyroid transcription factor 1 [Homo sapiens]" . . . . . 98.53 371 100.00 100.00 1.06e-35 . . . . 15521 1 13 no GB AAA86100 . "thyroid transcription factor 1 [Mus musculus domesticus]" . . . . . 98.53 372 100.00 100.00 1.08e-35 . . . . 15521 1 14 no GB AAA89066 . "thyroid transcription factor 1 [Homo sapiens]" . . . . . 98.53 401 100.00 100.00 1.51e-35 . . . . 15521 1 15 no GB AAB40921 . "thyroid transcription factor-1, partial [Cavia porcellus]" . . . . . 98.53 112 98.51 98.51 2.60e-39 . . . . 15521 1 16 no GB AAB52381 . "thyroid transcription factor-1 [Homo sapiens]" . . . . . 98.53 371 100.00 100.00 1.06e-35 . . . . 15521 1 17 no PRF 2109233A . "thyroid specific enhancer-binding protein" . . . . . 98.53 372 100.00 100.00 1.08e-35 . . . . 15521 1 18 no PRF 2109234A . "thyroid transcription factor" . . . . . 98.53 371 100.00 100.00 1.06e-35 . . . . 15521 1 19 no REF NP_001003260 . "thyroid transcription factor 1 [Canis lupus familiaris]" . . . . . 98.53 371 100.00 100.00 1.02e-35 . . . . 15521 1 20 no REF NP_001073136 . "homeobox protein Nkx-2.1 isoform 1 [Homo sapiens]" . . . . . 98.53 401 100.00 100.00 1.51e-35 . . . . 15521 1 21 no REF NP_001079093 . "NK2 homeobox 1 [Xenopus laevis]" . . . . . 98.53 347 98.51 100.00 3.45e-34 . . . . 15521 1 22 no REF NP_001082031 . "NK2 homeobox 4 [Xenopus laevis]" . . . . . 98.53 336 97.01 97.01 2.36e-37 . . . . 15521 1 23 no REF NP_001089854 . "uncharacterized protein LOC734920 [Xenopus laevis]" . . . . . 98.53 337 97.01 97.01 2.16e-37 . . . . 15521 1 24 no SP P23441 . "RecName: Full=Homeobox protein Nkx-2.1; AltName: Full=Thyroid nuclear factor 1; AltName: Full=Thyroid transcription factor 1; S" . . . . . 98.53 372 100.00 100.00 1.08e-35 . . . . 15521 1 25 no SP P43698 . "RecName: Full=Thyroid transcription factor 1; Short=TTF-1; AltName: Full=Homeobox protein Nkx-2.1; AltName: Full=Thyroid nuclea" . . . . . 98.53 371 100.00 100.00 1.02e-35 . . . . 15521 1 26 no SP P43699 . "RecName: Full=Homeobox protein Nkx-2.1; AltName: Full=Homeobox protein NK-2 homolog A; AltName: Full=Thyroid nuclear factor 1; " . . . . . 98.53 371 100.00 100.00 1.06e-35 . . . . 15521 1 27 no SP P50220 . "RecName: Full=Homeobox protein Nkx-2.1; AltName: Full=Thyroid nuclear factor 1; AltName: Full=Thyroid transcription factor 1; S" . . . . . 98.53 372 100.00 100.00 1.08e-35 . . . . 15521 1 28 no SP P97273 . "RecName: Full=Thyroid transcription factor 1; Short=TTF-1; AltName: Full=Homeobox protein Nkx-2.1; AltName: Full=Thyroid nuclea" . . . . . 98.53 112 98.51 98.51 2.60e-39 . . . . 15521 1 29 no TPG DAA17483 . "TPA: NK2 homeobox 1 isoform 1 [Bos taurus]" . . . . . 98.53 370 100.00 100.00 8.95e-35 . . . . 15521 1 30 no TPG DAA17484 . "TPA: NK2 homeobox 1 isoform 2 [Bos taurus]" . . . . . 98.53 400 100.00 100.00 7.55e-39 . . . . 15521 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'DNA binding homeodomain' 15521 1 'Homeodomain of the rat thyroid transcription factor 1' 15521 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 . 15521 1 2 . ARG . 15521 1 3 . ARG . 15521 1 4 . LYS . 15521 1 5 . ARG . 15521 1 6 . ARG . 15521 1 7 . VAL . 15521 1 8 . LEU . 15521 1 9 . PHE . 15521 1 10 . SER . 15521 1 11 . GLN . 15521 1 12 . ALA . 15521 1 13 . GLN . 15521 1 14 . VAL . 15521 1 15 . TYR . 15521 1 16 . GLU . 15521 1 17 . LEU . 15521 1 18 . GLU . 15521 1 19 . ARG . 15521 1 20 . ARG . 15521 1 21 . PHE . 15521 1 22 . LYS . 15521 1 23 . GLN . 15521 1 24 . GLN . 15521 1 25 . LYS . 15521 1 26 . TYR . 15521 1 27 . LEU . 15521 1 28 . SER . 15521 1 29 . ALA . 15521 1 30 . PRO . 15521 1 31 . GLU . 15521 1 32 . ARG . 15521 1 33 . GLU . 15521 1 34 . HIS . 15521 1 35 . LEU . 15521 1 36 . ALA . 15521 1 37 . SER . 15521 1 38 . MET . 15521 1 39 . ILE . 15521 1 40 . HIS . 15521 1 41 . LEU . 15521 1 42 . THR . 15521 1 43 . PRO . 15521 1 44 . THR . 15521 1 45 . GLN . 15521 1 46 . VAL . 15521 1 47 . LYS . 15521 1 48 . ILE . 15521 1 49 . TRP . 15521 1 50 . PHE . 15521 1 51 . GLN . 15521 1 52 . ASN . 15521 1 53 . HIS . 15521 1 54 . ARG . 15521 1 55 . TYR . 15521 1 56 . LYS . 15521 1 57 . MET . 15521 1 58 . LYS . 15521 1 59 . ARG . 15521 1 60 . GLN . 15521 1 61 . ALA . 15521 1 62 . LYS . 15521 1 63 . ASP . 15521 1 64 . LYS . 15521 1 65 . ALA . 15521 1 66 . ALA . 15521 1 67 . GLN . 15521 1 68 . GLN . 15521 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 15521 1 . ARG 2 2 15521 1 . ARG 3 3 15521 1 . LYS 4 4 15521 1 . ARG 5 5 15521 1 . ARG 6 6 15521 1 . VAL 7 7 15521 1 . LEU 8 8 15521 1 . PHE 9 9 15521 1 . SER 10 10 15521 1 . GLN 11 11 15521 1 . ALA 12 12 15521 1 . GLN 13 13 15521 1 . VAL 14 14 15521 1 . TYR 15 15 15521 1 . GLU 16 16 15521 1 . LEU 17 17 15521 1 . GLU 18 18 15521 1 . ARG 19 19 15521 1 . ARG 20 20 15521 1 . PHE 21 21 15521 1 . LYS 22 22 15521 1 . GLN 23 23 15521 1 . GLN 24 24 15521 1 . LYS 25 25 15521 1 . TYR 26 26 15521 1 . LEU 27 27 15521 1 . SER 28 28 15521 1 . ALA 29 29 15521 1 . PRO 30 30 15521 1 . GLU 31 31 15521 1 . ARG 32 32 15521 1 . GLU 33 33 15521 1 . HIS 34 34 15521 1 . LEU 35 35 15521 1 . ALA 36 36 15521 1 . SER 37 37 15521 1 . MET 38 38 15521 1 . ILE 39 39 15521 1 . HIS 40 40 15521 1 . LEU 41 41 15521 1 . THR 42 42 15521 1 . PRO 43 43 15521 1 . THR 44 44 15521 1 . GLN 45 45 15521 1 . VAL 46 46 15521 1 . LYS 47 47 15521 1 . ILE 48 48 15521 1 . TRP 49 49 15521 1 . PHE 50 50 15521 1 . GLN 51 51 15521 1 . ASN 52 52 15521 1 . HIS 53 53 15521 1 . ARG 54 54 15521 1 . TYR 55 55 15521 1 . LYS 56 56 15521 1 . MET 57 57 15521 1 . LYS 58 58 15521 1 . ARG 59 59 15521 1 . GLN 60 60 15521 1 . ALA 61 61 15521 1 . LYS 62 62 15521 1 . ASP 63 63 15521 1 . LYS 64 64 15521 1 . ALA 65 65 15521 1 . ALA 66 66 15521 1 . GLN 67 67 15521 1 . GLN 68 68 15521 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 15521 _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 $TTF-1_HD . 10116 organism . 'Rattus norvegicus' rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 15521 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 15521 _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 $TTF-1_HD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . . . . . . . . . . . pT7.7 . . . . . . 15521 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15521 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'no salt was added to the sample.' _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 'TTF-1 HD' [U-15N] . . 1 $TTF-1_HD . . 0.8 . . mM 0.1 . . . 15521 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15521 1 3 D2O . . . . . . . 5 . . % . . . . 15521 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 15521 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.3 0.1 pH 15521 1 pressure 1 . atm 15521 1 temperature 286 0.5 K 15521 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 15521 _Software.ID 1 _Software.Name FELIX _Software.Version '97.0 (Accelrys)' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 15521 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15521 1 'data analysis' 15521 1 processing 15521 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 15521 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 15521 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 15521 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 15521 _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 SQC-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15521 1 2 '2D 1H-15N SQC-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15521 1 3 '2D 1H-15N HSQC based T1' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15521 1 4 '2D 1H-15N HSQC based T2' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15521 1 5 '2D 1H-15N HSQC based 1H-15N NOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15521 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 15521 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '15N and 1H chemical shifts of the backbone and the side chain H-N groups are deposited.' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 dioxane 'methylene protons' . . . . ppm 3.75 internal direct 1 . . . . . . . . . 15521 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 106.7 na indirect 1.0 . . . . . . . . . 15521 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 15521 _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 '2D 1H-15N SQC-TOCSY' . . . 15521 1 2 '2D 1H-15N SQC-NOESY' . . . 15521 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 $Felix . . 15521 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ARG H H 1 8.85 0.01 . 1 . . . . 1 ARG H . 15521 1 2 . 1 1 2 2 ARG HE H 1 7.23 0.01 . 1 . . . . 1 ARG HE . 15521 1 3 . 1 1 2 2 ARG N N 15 126.10 0.19 . 1 . . . . 1 ARG N . 15521 1 4 . 1 1 2 2 ARG NE N 15 85.80 0.19 . 1 . . . . 1 ARG NE . 15521 1 5 . 1 1 3 3 ARG H H 1 8.62 0.01 . 1 . . . . 2 ARG H . 15521 1 6 . 1 1 3 3 ARG HE H 1 7.23 0.01 . 1 . . . . 2 ARG HE . 15521 1 7 . 1 1 3 3 ARG N N 15 125.30 0.19 . 1 . . . . 2 ARG N . 15521 1 8 . 1 1 3 3 ARG NE N 15 85.80 0.19 . 1 . . . . 2 ARG NE . 15521 1 9 . 1 1 4 4 LYS H H 1 8.54 0.01 . 1 . . . . 3 LYS H . 15521 1 10 . 1 1 4 4 LYS N N 15 125.00 0.19 . 1 . . . . 3 LYS N . 15521 1 11 . 1 1 5 5 ARG H H 1 8.51 0.01 . 1 . . . . 4 ARG H . 15521 1 12 . 1 1 5 5 ARG HE H 1 7.23 0.01 . 1 . . . . 4 ARG HE . 15521 1 13 . 1 1 5 5 ARG N N 15 124.90 0.19 . 1 . . . . 4 ARG N . 15521 1 14 . 1 1 5 5 ARG NE N 15 85.80 0.19 . 1 . . . . 4 ARG NE . 15521 1 15 . 1 1 6 6 ARG H H 1 8.55 0.01 . 1 . . . . 5 ARG H . 15521 1 16 . 1 1 6 6 ARG HE H 1 7.21 0.01 . 1 . . . . 5 ARG HE . 15521 1 17 . 1 1 6 6 ARG N N 15 125.30 0.19 . 1 . . . . 5 ARG N . 15521 1 18 . 1 1 6 6 ARG NE N 15 85.80 0.19 . 1 . . . . 5 ARG NE . 15521 1 19 . 1 1 7 7 VAL H H 1 8.42 0.01 . 1 . . . . 6 VAL H . 15521 1 20 . 1 1 7 7 VAL N N 15 124.90 0.19 . 1 . . . . 6 VAL N . 15521 1 21 . 1 1 8 8 LEU H H 1 8.42 0.01 . 1 . . . . 7 LEU H . 15521 1 22 . 1 1 8 8 LEU N N 15 128.80 0.19 . 1 . . . . 7 LEU N . 15521 1 23 . 1 1 9 9 PHE H H 1 8.17 0.01 . 1 . . . . 8 PHE H . 15521 1 24 . 1 1 9 9 PHE N N 15 122.50 0.19 . 1 . . . . 8 PHE N . 15521 1 25 . 1 1 10 10 SER H H 1 9.41 0.01 . 1 . . . . 9 SER H . 15521 1 26 . 1 1 10 10 SER N N 15 120.60 0.19 . 1 . . . . 9 SER N . 15521 1 27 . 1 1 11 11 GLN H H 1 9.10 0.01 . 1 . . . . 10 GLN H . 15521 1 28 . 1 1 11 11 GLN HE21 H 1 7.58 0.01 . 2 . . . . 10 GLN HE21 . 15521 1 29 . 1 1 11 11 GLN HE22 H 1 7.03 0.01 . 2 . . . . 10 GLN HE22 . 15521 1 30 . 1 1 11 11 GLN N N 15 122.20 0.19 . 1 . . . . 10 GLN N . 15521 1 31 . 1 1 11 11 GLN NE2 N 15 112.90 0.19 . 1 . . . . 10 GLN NE . 15521 1 32 . 1 1 12 12 ALA H H 1 8.48 0.01 . 1 . . . . 11 ALA H . 15521 1 33 . 1 1 12 12 ALA N N 15 122.20 0.19 . 1 . . . . 11 ALA N . 15521 1 34 . 1 1 13 13 GLN H H 1 7.78 0.01 . 1 . . . . 12 GLN H . 15521 1 35 . 1 1 13 13 GLN HE21 H 1 7.82 0.01 . 2 . . . . 12 GLN HE21 . 15521 1 36 . 1 1 13 13 GLN HE22 H 1 6.62 0.01 . 2 . . . . 12 GLN HE22 . 15521 1 37 . 1 1 13 13 GLN N N 15 119.20 0.19 . 1 . . . . 12 GLN N . 15521 1 38 . 1 1 13 13 GLN NE2 N 15 112.10 0.19 . 1 . . . . 12 GLN NE . 15521 1 39 . 1 1 14 14 VAL H H 1 8.43 0.01 . 1 . . . . 13 VAL H . 15521 1 40 . 1 1 14 14 VAL N N 15 119.20 0.19 . 1 . . . . 13 VAL N . 15521 1 41 . 1 1 15 15 TYR H H 1 8.47 0.01 . 1 . . . . 14 TYR H . 15521 1 42 . 1 1 15 15 TYR N N 15 119.80 0.19 . 1 . . . . 14 TYR N . 15521 1 43 . 1 1 16 16 GLU H H 1 7.51 0.01 . 1 . . . . 15 GLU H . 15521 1 44 . 1 1 16 16 GLU N N 15 118.60 0.19 . 1 . . . . 15 GLU N . 15521 1 45 . 1 1 17 17 LEU H H 1 8.06 0.01 . 1 . . . . 16 LEU H . 15521 1 46 . 1 1 17 17 LEU N N 15 124.00 0.19 . 1 . . . . 16 LEU N . 15521 1 47 . 1 1 18 18 GLU H H 1 8.54 0.01 . 1 . . . . 17 GLU H . 15521 1 48 . 1 1 18 18 GLU N N 15 118.00 0.19 . 1 . . . . 17 GLU N . 15521 1 49 . 1 1 19 19 ARG H H 1 8.10 0.01 . 1 . . . . 18 ARG H . 15521 1 50 . 1 1 19 19 ARG HE H 1 7.48 0.01 . 1 . . . . 18 ARG HE . 15521 1 51 . 1 1 19 19 ARG N N 15 121.50 0.19 . 1 . . . . 18 ARG N . 15521 1 52 . 1 1 19 19 ARG NE N 15 84.90 0.19 . 1 . . . . 18 ARG NE . 15521 1 53 . 1 1 20 20 ARG H H 1 7.99 0.01 . 1 . . . . 19 ARG H . 15521 1 54 . 1 1 20 20 ARG HE H 1 7.72 0.01 . 1 . . . . 19 ARG HE . 15521 1 55 . 1 1 20 20 ARG N N 15 120.30 0.19 . 1 . . . . 19 ARG N . 15521 1 56 . 1 1 20 20 ARG NE N 15 85.30 0.19 . 1 . . . . 19 ARG NE . 15521 1 57 . 1 1 21 21 PHE H H 1 8.89 0.01 . 1 . . . . 20 PHE H . 15521 1 58 . 1 1 21 21 PHE N N 15 122.90 0.19 . 1 . . . . 20 PHE N . 15521 1 59 . 1 1 22 22 LYS H H 1 7.82 0.01 . 1 . . . . 21 LYS H . 15521 1 60 . 1 1 22 22 LYS N N 15 116.90 0.19 . 1 . . . . 21 LYS N . 15521 1 61 . 1 1 23 23 GLN H H 1 7.32 0.01 . 1 . . . . 22 GLN H . 15521 1 62 . 1 1 23 23 GLN HE21 H 1 7.55 0.01 . 2 . . . . 22 GLN HE21 . 15521 1 63 . 1 1 23 23 GLN HE22 H 1 6.85 0.01 . 2 . . . . 22 GLN HE22 . 15521 1 64 . 1 1 23 23 GLN N N 15 116.60 0.19 . 1 . . . . 22 GLN N . 15521 1 65 . 1 1 23 23 GLN NE2 N 15 112.70 0.19 . 1 . . . . 22 GLN NE . 15521 1 66 . 1 1 24 24 GLN H H 1 8.66 0.01 . 1 . . . . 23 GLN H . 15521 1 67 . 1 1 24 24 GLN HE21 H 1 7.87 0.01 . 2 . . . . 23 GLN HE21 . 15521 1 68 . 1 1 24 24 GLN HE22 H 1 7.67 0.01 . 2 . . . . 23 GLN HE22 . 15521 1 69 . 1 1 24 24 GLN N N 15 122.10 0.19 . 1 . . . . 23 GLN N . 15521 1 70 . 1 1 24 24 GLN NE2 N 15 116.20 0.19 . 1 . . . . 23 GLN NE . 15521 1 71 . 1 1 25 25 LYS H H 1 8.21 0.01 . 1 . . . . 24 LYS H . 15521 1 72 . 1 1 25 25 LYS N N 15 121.00 0.19 . 1 . . . . 24 LYS N . 15521 1 73 . 1 1 26 26 TYR H H 1 7.57 0.01 . 1 . . . . 25 TYR H . 15521 1 74 . 1 1 26 26 TYR N N 15 114.80 0.19 . 1 . . . . 25 TYR N . 15521 1 75 . 1 1 27 27 LEU H H 1 8.78 0.01 . 1 . . . . 26 LEU H . 15521 1 76 . 1 1 27 27 LEU N N 15 125.70 0.19 . 1 . . . . 26 LEU N . 15521 1 77 . 1 1 28 28 SER H H 1 9.03 0.01 . 1 . . . . 27 SER H . 15521 1 78 . 1 1 28 28 SER N N 15 119.50 0.19 . 1 . . . . 27 SER N . 15521 1 79 . 1 1 29 29 ALA H H 1 9.30 0.01 . 1 . . . . 28 ALA H . 15521 1 80 . 1 1 29 29 ALA N N 15 124.10 0.19 . 1 . . . . 28 ALA N . 15521 1 81 . 1 1 31 31 GLU H H 1 7.25 0.01 . 1 . . . . 30 GLU H . 15521 1 82 . 1 1 31 31 GLU N N 15 118.50 0.19 . 1 . . . . 30 GLU N . 15521 1 83 . 1 1 32 32 ARG H H 1 8.89 0.01 . 1 . . . . 31 ARG H . 15521 1 84 . 1 1 32 32 ARG HE H 1 7.25 0.01 . 1 . . . . 31 ARG HE . 15521 1 85 . 1 1 32 32 ARG N N 15 123.10 0.19 . 1 . . . . 31 ARG N . 15521 1 86 . 1 1 32 32 ARG NE N 15 85.80 0.19 . 1 . . . . 31 ARG NE . 15521 1 87 . 1 1 33 33 GLU H H 1 8.51 0.01 . 1 . . . . 32 GLU H . 15521 1 88 . 1 1 33 33 GLU N N 15 120.60 0.19 . 1 . . . . 32 GLU N . 15521 1 89 . 1 1 34 34 HIS H H 1 8.13 0.01 . 1 . . . . 33 HIS H . 15521 1 90 . 1 1 34 34 HIS N N 15 118.70 0.19 . 1 . . . . 33 HIS N . 15521 1 91 . 1 1 35 35 LEU H H 1 8.18 0.01 . 1 . . . . 34 LEU H . 15521 1 92 . 1 1 35 35 LEU N N 15 122.40 0.19 . 1 . . . . 34 LEU N . 15521 1 93 . 1 1 36 36 ALA H H 1 8.51 0.01 . 1 . . . . 35 ALA H . 15521 1 94 . 1 1 36 36 ALA N N 15 120.30 0.19 . 1 . . . . 35 ALA N . 15521 1 95 . 1 1 37 37 SER H H 1 7.77 0.01 . 1 . . . . 36 SER H . 15521 1 96 . 1 1 37 37 SER N N 15 111.80 0.19 . 1 . . . . 36 SER N . 15521 1 97 . 1 1 38 38 MET H H 1 7.73 0.01 . 1 . . . . 37 MET H . 15521 1 98 . 1 1 38 38 MET N N 15 121.00 0.19 . 1 . . . . 37 MET N . 15521 1 99 . 1 1 39 39 ILE H H 1 7.58 0.01 . 1 . . . . 38 ILE H . 15521 1 100 . 1 1 39 39 ILE N N 15 108.60 0.19 . 1 . . . . 38 ILE N . 15521 1 101 . 1 1 40 40 HIS H H 1 7.79 0.01 . 1 . . . . 39 HIS H . 15521 1 102 . 1 1 40 40 HIS N N 15 118.90 0.19 . 1 . . . . 39 HIS N . 15521 1 103 . 1 1 41 41 LEU H H 1 8.13 0.01 . 1 . . . . 40 LEU H . 15521 1 104 . 1 1 41 41 LEU N N 15 120.00 0.19 . 1 . . . . 40 LEU N . 15521 1 105 . 1 1 42 42 THR H H 1 8.92 0.01 . 1 . . . . 41 THR H . 15521 1 106 . 1 1 42 42 THR N N 15 111.70 0.19 . 1 . . . . 41 THR N . 15521 1 107 . 1 1 44 44 THR H H 1 8.00 0.01 . 1 . . . . 43 THR H . 15521 1 108 . 1 1 44 44 THR N N 15 114.50 0.19 . 1 . . . . 43 THR N . 15521 1 109 . 1 1 45 45 GLN H H 1 8.07 0.01 . 1 . . . . 44 GLN H . 15521 1 110 . 1 1 45 45 GLN HE21 H 1 7.84 0.01 . 2 . . . . 44 GLN HE21 . 15521 1 111 . 1 1 45 45 GLN HE22 H 1 6.96 0.01 . 2 . . . . 44 GLN HE22 . 15521 1 112 . 1 1 45 45 GLN N N 15 122.20 0.19 . 1 . . . . 44 GLN N . 15521 1 113 . 1 1 45 45 GLN NE2 N 15 112.80 0.19 . 1 . . . . 44 GLN NE . 15521 1 114 . 1 1 46 46 VAL H H 1 7.77 0.01 . 1 . . . . 45 VAL H . 15521 1 115 . 1 1 46 46 VAL N N 15 119.90 0.19 . 1 . . . . 45 VAL N . 15521 1 116 . 1 1 47 47 LYS H H 1 8.55 0.01 . 1 . . . . 46 LYS H . 15521 1 117 . 1 1 47 47 LYS HZ1 H 1 7.72 0.01 . 2 . . . . 46 LYS HZ . 15521 1 118 . 1 1 47 47 LYS HZ2 H 1 7.72 0.01 . 2 . . . . 46 LYS HZ . 15521 1 119 . 1 1 47 47 LYS HZ3 H 1 7.72 0.01 . 2 . . . . 46 LYS HZ . 15521 1 120 . 1 1 47 47 LYS N N 15 118.10 0.19 . 1 . . . . 46 LYS N . 15521 1 121 . 1 1 47 47 LYS NZ N 15 83.90 0.19 . 1 . . . . 46 LYS NZ . 15521 1 122 . 1 1 48 48 ILE H H 1 8.68 0.01 . 1 . . . . 47 ILE H . 15521 1 123 . 1 1 48 48 ILE N N 15 121.30 0.19 . 1 . . . . 47 ILE N . 15521 1 124 . 1 1 49 49 TRP H H 1 8.40 0.01 . 1 . . . . 48 TRP H . 15521 1 125 . 1 1 49 49 TRP HE1 H 1 10.07 0.01 . 1 . . . . 48 TRP HE1 . 15521 1 126 . 1 1 49 49 TRP N N 15 123.60 0.19 . 1 . . . . 48 TRP N . 15521 1 127 . 1 1 49 49 TRP NE1 N 15 129.90 0.19 . 1 . . . . 48 TRP NE1 . 15521 1 128 . 1 1 50 50 PHE H H 1 9.44 0.01 . 1 . . . . 49 PHE H . 15521 1 129 . 1 1 50 50 PHE N N 15 123.20 0.19 . 1 . . . . 49 PHE N . 15521 1 130 . 1 1 51 51 GLN H H 1 8.62 0.01 . 1 . . . . 50 GLN H . 15521 1 131 . 1 1 51 51 GLN HE21 H 1 7.32 0.01 . 2 . . . . 50 GLN HE21 . 15521 1 132 . 1 1 51 51 GLN HE22 H 1 6.99 0.01 . 2 . . . . 50 GLN HE22 . 15521 1 133 . 1 1 51 51 GLN N N 15 120.20 0.19 . 1 . . . . 50 GLN N . 15521 1 134 . 1 1 51 51 GLN NE2 N 15 113.80 0.19 . 1 . . . . 50 GLN NE . 15521 1 135 . 1 1 52 52 ASN H H 1 8.78 0.01 . 1 . . . . 51 ASN H . 15521 1 136 . 1 1 52 52 ASN HD21 H 1 7.69 0.01 . 2 . . . . 51 ASN HD21 . 15521 1 137 . 1 1 52 52 ASN HD22 H 1 6.94 0.01 . 2 . . . . 51 ASN HD22 . 15521 1 138 . 1 1 52 52 ASN ND2 N 15 119.00 0.19 . 1 . . . . 51 ASN ND2 . 15521 1 139 . 1 1 53 53 HIS H H 1 8.15 0.01 . 1 . . . . 52 HIS H . 15521 1 140 . 1 1 53 53 HIS N N 15 120.90 0.19 . 1 . . . . 52 HIS N . 15521 1 141 . 1 1 54 54 ARG H H 1 8.34 0.01 . 1 . . . . 53 ARG H . 15521 1 142 . 1 1 54 54 ARG HE H 1 7.25 0.01 . 1 . . . . 53 ARG HE . 15521 1 143 . 1 1 54 54 ARG N N 15 121.50 0.19 . 1 . . . . 53 ARG N . 15521 1 144 . 1 1 54 54 ARG NE N 15 85.80 0.19 . 1 . . . . 53 ARG NE . 15521 1 145 . 1 1 55 55 TYR H H 1 7.89 0.01 . 1 . . . . 54 TYR H . 15521 1 146 . 1 1 55 55 TYR N N 15 121.00 0.19 . 1 . . . . 54 TYR N . 15521 1 147 . 1 1 56 56 LYS H H 1 7.77 0.01 . 1 . . . . 55 LYS H . 15521 1 148 . 1 1 56 56 LYS HZ1 H 1 7.59 0.01 . 2 . . . . 55 LYS HZ . 15521 1 149 . 1 1 56 56 LYS HZ2 H 1 7.59 0.01 . 2 . . . . 55 LYS HZ . 15521 1 150 . 1 1 56 56 LYS HZ3 H 1 7.59 0.01 . 2 . . . . 55 LYS HZ . 15521 1 151 . 1 1 56 56 LYS N N 15 120.10 0.19 . 1 . . . . 55 LYS N . 15521 1 152 . 1 1 56 56 LYS NZ N 15 84.90 0.19 . 1 . . . . 55 LYS NZ . 15521 1 153 . 1 1 57 57 MET H H 1 7.69 0.01 . 1 . . . . 56 MET H . 15521 1 154 . 1 1 57 57 MET N N 15 119.00 0.19 . 1 . . . . 56 MET N . 15521 1 155 . 1 1 58 58 LYS H H 1 7.95 0.01 . 1 . . . . 57 LYS H . 15521 1 156 . 1 1 58 58 LYS N N 15 122.40 0.19 . 1 . . . . 57 LYS N . 15521 1 157 . 1 1 59 59 ARG H H 1 8.14 0.01 . 1 . . . . 58 ARG H . 15521 1 158 . 1 1 59 59 ARG HE H 1 7.25 0.01 . 1 . . . . 58 ARG HE . 15521 1 159 . 1 1 59 59 ARG N N 15 122.30 0.19 . 1 . . . . 58 ARG N . 15521 1 160 . 1 1 59 59 ARG NE N 15 85.80 0.19 . 1 . . . . 58 ARG NE . 15521 1 161 . 1 1 60 60 GLN H H 1 8.33 0.01 . 1 . . . . 59 GLN H . 15521 1 162 . 1 1 60 60 GLN HE21 H 1 7.61 0.01 . 2 . . . . 59 GLN HE21 . 15521 1 163 . 1 1 60 60 GLN HE22 H 1 6.89 0.01 . 2 . . . . 59 GLN HE22 . 15521 1 164 . 1 1 60 60 GLN N N 15 122.00 0.19 . 1 . . . . 59 GLN N . 15521 1 165 . 1 1 60 60 GLN NE2 N 15 113.90 0.19 . 1 . . . . 59 GLN NE . 15521 1 166 . 1 1 61 61 ALA H H 1 8.26 0.01 . 1 . . . . 60 ALA H . 15521 1 167 . 1 1 61 61 ALA N N 15 125.90 0.19 . 1 . . . . 60 ALA N . 15521 1 168 . 1 1 62 62 LYS H H 1 8.29 0.01 . 1 . . . . 61 LYS H . 15521 1 169 . 1 1 62 62 LYS N N 15 121.10 0.19 . 1 . . . . 61 LYS N . 15521 1 170 . 1 1 63 63 ASP H H 1 8.30 0.01 . 1 . . . . 62 ASP H . 15521 1 171 . 1 1 63 63 ASP N N 15 122.10 0.19 . 1 . . . . 62 ASP N . 15521 1 172 . 1 1 64 64 LYS H H 1 8.28 0.01 . 1 . . . . 63 LYS H . 15521 1 173 . 1 1 64 64 LYS N N 15 122.90 0.19 . 1 . . . . 63 LYS N . 15521 1 174 . 1 1 65 65 ALA H H 1 8.18 0.01 . 1 . . . . 64 ALA H . 15521 1 175 . 1 1 65 65 ALA N N 15 124.00 0.19 . 1 . . . . 64 ALA N . 15521 1 176 . 1 1 66 66 ALA H H 1 8.29 0.01 . 1 . . . . 65 ALA H . 15521 1 177 . 1 1 66 66 ALA N N 15 125.50 0.19 . 1 . . . . 65 ALA N . 15521 1 178 . 1 1 67 67 GLN H H 1 8.32 0.01 . 1 . . . . 66 GLN H . 15521 1 179 . 1 1 67 67 GLN HE21 H 1 6.92 0.01 . 2 . . . . 66 GLN HE21 . 15521 1 180 . 1 1 67 67 GLN HE22 H 1 6.92 0.01 . 2 . . . . 66 GLN HE22 . 15521 1 181 . 1 1 67 67 GLN N N 15 121.10 0.19 . 1 . . . . 66 GLN N . 15521 1 182 . 1 1 67 67 GLN NE2 N 15 113.60 0.19 . 1 . . . . 66 GLN NE . 15521 1 183 . 1 1 68 68 GLN H H 1 8.13 0.01 . 1 . . . . 67 GLN H . 15521 1 184 . 1 1 68 68 GLN HE21 H 1 7.55 0.01 . 2 . . . . 67 GLN HE21 . 15521 1 185 . 1 1 68 68 GLN HE22 H 1 6.99 0.01 . 2 . . . . 67 GLN HE22 . 15521 1 186 . 1 1 68 68 GLN N N 15 127.90 0.19 . 1 . . . . 67 GLN N . 15521 1 187 . 1 1 68 68 GLN NE2 N 15 113.80 0.19 . 1 . . . . 67 GLN NE . 15521 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 15521 _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 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 0 _Heteronucl_NOE_list.NOE_ref_description 'NOEs are reported as ratios between proton saturated and non-saturated intensities of 1H-15N peaks.' _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 '2D 1H-15N HSQC based 1H-15N NOE' . . . 15521 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 $Felix . . 15521 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 2 2 ARG N N 15 . 1 1 2 2 ARG H H 1 -1.696 0.090 . . . . . . . . . . 15521 1 2 . 1 1 3 3 ARG N N 15 . 1 1 3 3 ARG H H 1 -0.649 0.037 . . . . . . . . . . 15521 1 3 . 1 1 4 4 LYS N N 15 . 1 1 4 4 LYS H H 1 -0.089 0.034 . . . . . . . . . . 15521 1 4 . 1 1 5 5 ARG N N 15 . 1 1 5 5 ARG H H 1 -0.221 0.035 . . . . . . . . . . 15521 1 5 . 1 1 6 6 ARG N N 15 . 1 1 6 6 ARG H H 1 -0.178 0.034 . . . . . . . . . . 15521 1 6 . 1 1 7 7 VAL N N 15 . 1 1 7 7 VAL H H 1 -0.105 0.034 . . . . . . . . . . 15521 1 7 . 1 1 8 8 LEU N N 15 . 1 1 8 8 LEU H H 1 -0.054 0.034 . . . . . . . . . . 15521 1 8 . 1 1 9 9 PHE N N 15 . 1 1 9 9 PHE H H 1 0.695 0.044 . . . . . . . . . . 15521 1 9 . 1 1 10 10 SER N N 15 . 1 1 10 10 SER H H 1 0.741 0.042 . . . . . . . . . . 15521 1 10 . 1 1 11 11 GLN N N 15 . 1 1 11 11 GLN H H 1 0.707 0.045 . . . . . . . . . . 15521 1 11 . 1 1 12 12 ALA N N 15 . 1 1 12 12 ALA H H 1 0.715 0.039 . . . . . . . . . . 15521 1 12 . 1 1 13 13 GLN N N 15 . 1 1 13 13 GLN H H 1 0.707 0.005 . . . . . . . . . . 15521 1 13 . 1 1 14 14 VAL N N 15 . 1 1 14 14 VAL H H 1 0.671 0.039 . . . . . . . . . . 15521 1 14 . 1 1 15 15 TYR N N 15 . 1 1 15 15 TYR H H 1 0.763 0.044 . . . . . . . . . . 15521 1 15 . 1 1 16 16 GLU N N 15 . 1 1 16 16 GLU H H 1 0.708 0.047 . . . . . . . . . . 15521 1 16 . 1 1 17 17 LEU N N 15 . 1 1 17 17 LEU H H 1 0.567 0.048 . . . . . . . . . . 15521 1 17 . 1 1 18 18 GLU N N 15 . 1 1 18 18 GLU H H 1 0.828 0.049 . . . . . . . . . . 15521 1 18 . 1 1 19 19 ARG N N 15 . 1 1 19 19 ARG H H 1 0.713 0.043 . . . . . . . . . . 15521 1 19 . 1 1 20 20 ARG N N 15 . 1 1 20 20 ARG H H 1 0.678 0.042 . . . . . . . . . . 15521 1 20 . 1 1 21 21 PHE N N 15 . 1 1 21 21 PHE H H 1 0.726 0.043 . . . . . . . . . . 15521 1 21 . 1 1 22 22 LYS N N 15 . 1 1 22 22 LYS H H 1 0.724 0.044 . . . . . . . . . . 15521 1 22 . 1 1 23 23 GLN N N 15 . 1 1 23 23 GLN H H 1 0.669 0.042 . . . . . . . . . . 15521 1 23 . 1 1 24 24 GLN N N 15 . 1 1 24 24 GLN H H 1 0.734 0.048 . . . . . . . . . . 15521 1 24 . 1 1 25 25 LYS N N 15 . 1 1 25 25 LYS H H 1 0.531 0.040 . . . . . . . . . . 15521 1 25 . 1 1 26 26 TYR N N 15 . 1 1 26 26 TYR H H 1 0.529 0.052 . . . . . . . . . . 15521 1 26 . 1 1 27 27 LEU N N 15 . 1 1 27 27 LEU H H 1 0.523 0.045 . . . . . . . . . . 15521 1 27 . 1 1 28 28 SER N N 15 . 1 1 28 28 SER H H 1 0.798 0.059 . . . . . . . . . . 15521 1 28 . 1 1 29 29 ALA N N 15 . 1 1 29 29 ALA H H 1 0.724 0.044 . . . . . . . . . . 15521 1 29 . 1 1 31 31 GLU N N 15 . 1 1 31 31 GLU H H 1 0.569 0.039 . . . . . . . . . . 15521 1 30 . 1 1 32 32 ARG N N 15 . 1 1 32 32 ARG H H 1 0.757 0.038 . . . . . . . . . . 15521 1 31 . 1 1 33 33 GLU N N 15 . 1 1 33 33 GLU H H 1 0.685 0.056 . . . . . . . . . . 15521 1 32 . 1 1 34 34 HIS N N 15 . 1 1 34 34 HIS H H 1 0.664 0.039 . . . . . . . . . . 15521 1 33 . 1 1 35 35 LEU N N 15 . 1 1 35 35 LEU H H 1 0.888 0.073 . . . . . . . . . . 15521 1 34 . 1 1 36 36 ALA N N 15 . 1 1 36 36 ALA H H 1 0.771 0.042 . . . . . . . . . . 15521 1 35 . 1 1 37 37 SER N N 15 . 1 1 37 37 SER H H 1 0.735 0.043 . . . . . . . . . . 15521 1 36 . 1 1 38 38 MET N N 15 . 1 1 38 38 MET H H 1 0.625 0.042 . . . . . . . . . . 15521 1 37 . 1 1 39 39 ILE N N 15 . 1 1 39 39 ILE H H 1 0.749 0.047 . . . . . . . . . . 15521 1 38 . 1 1 40 40 HIS N N 15 . 1 1 40 40 HIS H H 1 0.784 0.006 . . . . . . . . . . 15521 1 39 . 1 1 41 41 LEU N N 15 . 1 1 41 41 LEU H H 1 0.667 0.040 . . . . . . . . . . 15521 1 40 . 1 1 42 42 THR N N 15 . 1 1 42 42 THR H H 1 0.696 0.044 . . . . . . . . . . 15521 1 41 . 1 1 44 44 THR N N 15 . 1 1 44 44 THR H H 1 0.700 0.042 . . . . . . . . . . 15521 1 42 . 1 1 45 45 GLN N N 15 . 1 1 45 45 GLN H H 1 0.623 0.004 . . . . . . . . . . 15521 1 43 . 1 1 46 46 VAL N N 15 . 1 1 46 46 VAL H H 1 0.715 0.006 . . . . . . . . . . 15521 1 44 . 1 1 47 47 LYS N N 15 . 1 1 47 47 LYS H H 1 0.837 0.047 . . . . . . . . . . 15521 1 45 . 1 1 48 48 ILE N N 15 . 1 1 48 48 ILE H H 1 0.732 0.049 . . . . . . . . . . 15521 1 46 . 1 1 49 49 TRP N N 15 . 1 1 49 49 TRP H H 1 0.639 0.047 . . . . . . . . . . 15521 1 47 . 1 1 50 50 PHE N N 15 . 1 1 50 50 PHE H H 1 0.726 0.052 . . . . . . . . . . 15521 1 48 . 1 1 51 51 GLN N N 15 . 1 1 51 51 GLN H H 1 0.811 0.051 . . . . . . . . . . 15521 1 49 . 1 1 52 52 ASN N N 15 . 1 1 52 52 ASN H H 1 0.695 0.044 . . . . . . . . . . 15521 1 50 . 1 1 53 53 HIS N N 15 . 1 1 53 53 HIS H H 1 0.628 0.047 . . . . . . . . . . 15521 1 51 . 1 1 54 54 ARG N N 15 . 1 1 54 54 ARG H H 1 0.352 0.004 . . . . . . . . . . 15521 1 52 . 1 1 55 55 TYR N N 15 . 1 1 55 55 TYR H H 1 0.701 0.043 . . . . . . . . . . 15521 1 53 . 1 1 56 56 LYS N N 15 . 1 1 56 56 LYS H H 1 0.727 0.008 . . . . . . . . . . 15521 1 54 . 1 1 57 57 MET N N 15 . 1 1 57 57 MET H H 1 0.617 0.043 . . . . . . . . . . 15521 1 55 . 1 1 58 58 LYS N N 15 . 1 1 58 58 LYS H H 1 0.459 0.043 . . . . . . . . . . 15521 1 56 . 1 1 59 59 ARG N N 15 . 1 1 59 59 ARG H H 1 0.411 0.002 . . . . . . . . . . 15521 1 57 . 1 1 60 60 GLN N N 15 . 1 1 60 60 GLN H H 1 0.108 0.034 . . . . . . . . . . 15521 1 58 . 1 1 61 61 ALA N N 15 . 1 1 61 61 ALA H H 1 0.127 0.034 . . . . . . . . . . 15521 1 59 . 1 1 62 62 LYS N N 15 . 1 1 62 62 LYS H H 1 -0.103 0.001 . . . . . . . . . . 15521 1 60 . 1 1 63 63 ASP N N 15 . 1 1 63 63 ASP H H 1 0.115 0.034 . . . . . . . . . . 15521 1 61 . 1 1 64 64 LYS N N 15 . 1 1 64 64 LYS H H 1 -0.048 0.034 . . . . . . . . . . 15521 1 62 . 1 1 65 65 ALA N N 15 . 1 1 65 65 ALA H H 1 -0.232 0.035 . . . . . . . . . . 15521 1 63 . 1 1 66 66 ALA N N 15 . 1 1 66 66 ALA H H 1 -0.282 0.037 . . . . . . . . . . 15521 1 64 . 1 1 67 67 GLN N N 15 . 1 1 67 67 GLN H H 1 -0.598 0.004 . . . . . . . . . . 15521 1 65 . 1 1 68 68 GLN N N 15 . 1 1 68 68 GLN H H 1 -0.907 0.040 . . . . . . . . . . 15521 1 66 . 1 1 49 49 TRP NE1 N 15 . 1 1 49 49 TRP HE1 H 1 0.686 0.058 . . . . . . . . . . 15521 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 15521 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 500 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 3 '2D 1H-15N HSQC based T1' . . . 15521 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $Felix . . 15521 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 ARG N N 15 0.862 0.022 . . . . . 15521 1 2 . 1 1 3 3 ARG N N 15 0.752 0.006 . . . . . 15521 1 3 . 1 1 4 4 LYS N N 15 0.680 0.009 . . . . . 15521 1 4 . 1 1 5 5 ARG N N 15 0.617 0.004 . . . . . 15521 1 5 . 1 1 6 6 ARG N N 15 0.633 0.004 . . . . . 15521 1 6 . 1 1 7 7 VAL N N 15 0.571 0.003 . . . . . 15521 1 7 . 1 1 8 8 LEU N N 15 0.595 0.007 . . . . . 15521 1 8 . 1 1 9 9 PHE N N 15 0.562 0.006 . . . . . 15521 1 9 . 1 1 10 10 SER N N 15 0.552 0.006 . . . . . 15521 1 10 . 1 1 11 11 GLN N N 15 0.565 0.010 . . . . . 15521 1 11 . 1 1 12 12 ALA N N 15 0.549 0.003 . . . . . 15521 1 12 . 1 1 13 13 GLN N N 15 0.543 0.003 . . . . . 15521 1 13 . 1 1 14 14 VAL N N 15 0.532 0.003 . . . . . 15521 1 14 . 1 1 15 15 TYR N N 15 0.556 0.006 . . . . . 15521 1 15 . 1 1 16 16 GLU N N 15 0.556 0.009 . . . . . 15521 1 16 . 1 1 17 17 LEU N N 15 0.559 0.012 . . . . . 15521 1 17 . 1 1 18 18 GLU N N 15 0.562 0.009 . . . . . 15521 1 18 . 1 1 19 19 ARG N N 15 0.565 0.006 . . . . . 15521 1 19 . 1 1 20 20 ARG N N 15 0.535 0.006 . . . . . 15521 1 20 . 1 1 21 21 PHE N N 15 0.543 0.006 . . . . . 15521 1 21 . 1 1 22 22 LYS N N 15 0.562 0.006 . . . . . 15521 1 22 . 1 1 23 23 GLN N N 15 0.552 0.006 . . . . . 15521 1 23 . 1 1 24 24 GLN N N 15 0.578 0.010 . . . . . 15521 1 24 . 1 1 25 25 LYS N N 15 0.617 0.008 . . . . . 15521 1 25 . 1 1 26 26 TYR N N 15 0.556 0.015 . . . . . 15521 1 26 . 1 1 27 27 LEU N N 15 0.565 0.010 . . . . . 15521 1 27 . 1 1 28 28 SER N N 15 0.526 0.014 . . . . . 15521 1 28 . 1 1 29 29 ALA N N 15 0.549 0.006 . . . . . 15521 1 29 . 1 1 31 31 GLU N N 15 0.599 0.004 . . . . . 15521 1 30 . 1 1 32 32 ARG N N 15 0.508 0.003 . . . . . 15521 1 31 . 1 1 33 33 GLU N N 15 0.521 0.005 . . . . . 15521 1 32 . 1 1 34 34 HIS N N 15 0.575 0.003 . . . . . 15521 1 33 . 1 1 35 35 LEU N N 15 0.588 0.021 . . . . . 15521 1 34 . 1 1 36 36 ALA N N 15 0.541 0.006 . . . . . 15521 1 35 . 1 1 37 37 SER N N 15 0.515 0.005 . . . . . 15521 1 36 . 1 1 38 38 MET N N 15 0.633 0.008 . . . . . 15521 1 37 . 1 1 39 39 ILE N N 15 0.524 0.008 . . . . . 15521 1 38 . 1 1 40 40 HIS N N 15 0.571 0.003 . . . . . 15521 1 39 . 1 1 41 41 LEU N N 15 0.585 0.007 . . . . . 15521 1 40 . 1 1 42 42 THR N N 15 0.556 0.006 . . . . . 15521 1 41 . 1 1 44 44 THR N N 15 0.588 0.007 . . . . . 15521 1 42 . 1 1 45 45 GLN N N 15 0.585 0.003 . . . . . 15521 1 43 . 1 1 46 46 VAL N N 15 0.526 0.006 . . . . . 15521 1 44 . 1 1 47 47 LYS N N 15 0.541 0.006 . . . . . 15521 1 45 . 1 1 48 48 ILE N N 15 0.535 0.009 . . . . . 15521 1 46 . 1 1 49 49 TRP N N 15 0.526 0.008 . . . . . 15521 1 47 . 1 1 50 50 PHE N N 15 0.541 0.012 . . . . . 15521 1 48 . 1 1 51 51 GLN N N 15 0.588 0.010 . . . . . 15521 1 49 . 1 1 52 52 ASN N N 15 0.549 0.006 . . . . . 15521 1 50 . 1 1 53 53 HIS N N 15 0.541 0.009 . . . . . 15521 1 51 . 1 1 54 54 ARG N N 15 0.592 0.007 . . . . . 15521 1 52 . 1 1 55 55 TYR N N 15 0.595 0.007 . . . . . 15521 1 53 . 1 1 56 56 LYS N N 15 0.549 0.006 . . . . . 15521 1 54 . 1 1 57 57 MET N N 15 0.565 0.006 . . . . . 15521 1 55 . 1 1 58 58 LYS N N 15 0.562 0.009 . . . . . 15521 1 56 . 1 1 59 59 ARG N N 15 0.575 0.003 . . . . . 15521 1 57 . 1 1 60 60 GLN N N 15 0.571 0.007 . . . . . 15521 1 58 . 1 1 61 61 ALA N N 15 0.556 0.006 . . . . . 15521 1 59 . 1 1 62 62 LYS N N 15 0.585 0.003 . . . . . 15521 1 60 . 1 1 63 63 ASP N N 15 0.588 0.007 . . . . . 15521 1 61 . 1 1 64 64 LYS N N 15 0.606 0.007 . . . . . 15521 1 62 . 1 1 65 65 ALA N N 15 0.676 0.005 . . . . . 15521 1 63 . 1 1 66 66 ALA N N 15 0.625 0.008 . . . . . 15521 1 64 . 1 1 67 67 GLN N N 15 0.730 0.005 . . . . . 15521 1 65 . 1 1 68 68 GLN N N 15 0.870 0.008 . . . . . 15521 1 66 . 1 1 49 49 TRP NE1 N 15 0.543 0.015 . . . . . 15521 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 15521 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 500 _Heteronucl_T2_list.T2_coherence_type Nx _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 4 '2D 1H-15N HSQC based T2' . . . 15521 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $Felix . . 15521 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 ARG N N 15 0.109 0.027 . . . . . . . 15521 1 2 . 1 1 3 3 ARG N N 15 0.119 0.029 . . . . . . . 15521 1 3 . 1 1 4 4 LYS N N 15 0.103 0.023 . . . . . . . 15521 1 4 . 1 1 5 5 ARG N N 15 0.114 0.025 . . . . . . . 15521 1 5 . 1 1 6 6 ARG N N 15 0.113 0.025 . . . . . . . 15521 1 6 . 1 1 7 7 VAL N N 15 0.097 0.017 . . . . . . . 15521 1 7 . 1 1 8 8 LEU N N 15 0.097 0.017 . . . . . . . 15521 1 8 . 1 1 9 9 PHE N N 15 0.073 0.011 . . . . . . . 15521 1 9 . 1 1 10 10 SER N N 15 0.082 0.011 . . . . . . . 15521 1 10 . 1 1 11 11 GLN N N 15 0.076 0.009 . . . . . . . 15521 1 11 . 1 1 12 12 ALA N N 15 0.076 0.008 . . . . . . . 15521 1 12 . 1 1 13 13 GLN N N 15 0.074 0.009 . . . . . . . 15521 1 13 . 1 1 14 14 VAL N N 15 0.083 0.011 . . . . . . . 15521 1 14 . 1 1 15 15 TYR N N 15 0.083 0.012 . . . . . . . 15521 1 15 . 1 1 16 16 GLU N N 15 0.079 0.010 . . . . . . . 15521 1 16 . 1 1 17 17 LEU N N 15 0.076 0.009 . . . . . . . 15521 1 17 . 1 1 18 18 GLU N N 15 0.079 0.012 . . . . . . . 15521 1 18 . 1 1 19 19 ARG N N 15 0.072 0.008 . . . . . . . 15521 1 19 . 1 1 20 20 ARG N N 15 0.076 0.009 . . . . . . . 15521 1 20 . 1 1 21 21 PHE N N 15 0.077 0.010 . . . . . . . 15521 1 21 . 1 1 22 22 LYS N N 15 0.065 0.009 . . . . . . . 15521 1 22 . 1 1 23 23 GLN N N 15 0.068 0.007 . . . . . . . 15521 1 23 . 1 1 24 24 GLN N N 15 0.073 0.007 . . . . . . . 15521 1 24 . 1 1 25 25 LYS N N 15 0.078 0.010 . . . . . . . 15521 1 25 . 1 1 26 26 TYR N N 15 0.038 0.003 . . . . . . . 15521 1 26 . 1 1 27 27 LEU N N 15 0.074 0.008 . . . . . . . 15521 1 27 . 1 1 28 28 SER N N 15 0.077 0.009 . . . . . . . 15521 1 28 . 1 1 29 29 ALA N N 15 0.074 0.008 . . . . . . . 15521 1 29 . 1 1 31 31 GLU N N 15 0.082 0.011 . . . . . . . 15521 1 30 . 1 1 32 32 ARG N N 15 0.073 0.010 . . . . . . . 15521 1 31 . 1 1 33 33 GLU N N 15 0.081 0.011 . . . . . . . 15521 1 32 . 1 1 34 34 HIS N N 15 0.074 0.010 . . . . . . . 15521 1 33 . 1 1 35 35 LEU N N 15 0.084 0.013 . . . . . . . 15521 1 34 . 1 1 36 36 ALA N N 15 0.077 0.011 . . . . . . . 15521 1 35 . 1 1 37 37 SER N N 15 0.074 0.008 . . . . . . . 15521 1 36 . 1 1 38 38 MET N N 15 0.075 0.011 . . . . . . . 15521 1 37 . 1 1 39 39 ILE N N 15 0.060 0.005 . . . . . . . 15521 1 38 . 1 1 40 40 HIS N N 15 0.080 0.010 . . . . . . . 15521 1 39 . 1 1 41 41 LEU N N 15 0.076 0.009 . . . . . . . 15521 1 40 . 1 1 42 42 THR N N 15 0.075 0.009 . . . . . . . 15521 1 41 . 1 1 44 44 THR N N 15 0.078 0.011 . . . . . . . 15521 1 42 . 1 1 45 45 GLN N N 15 0.085 0.012 . . . . . . . 15521 1 43 . 1 1 46 46 VAL N N 15 0.074 0.008 . . . . . . . 15521 1 44 . 1 1 47 47 LYS N N 15 0.079 0.012 . . . . . . . 15521 1 45 . 1 1 48 48 ILE N N 15 0.071 0.007 . . . . . . . 15521 1 46 . 1 1 49 49 TRP N N 15 0.072 0.007 . . . . . . . 15521 1 47 . 1 1 50 50 PHE N N 15 0.072 0.007 . . . . . . . 15521 1 48 . 1 1 51 51 GLN N N 15 0.076 0.012 . . . . . . . 15521 1 49 . 1 1 52 52 ASN N N 15 0.076 0.009 . . . . . . . 15521 1 50 . 1 1 53 53 HIS N N 15 0.068 0.011 . . . . . . . 15521 1 51 . 1 1 54 54 ARG N N 15 0.083 0.012 . . . . . . . 15521 1 52 . 1 1 55 55 TYR N N 15 0.082 0.012 . . . . . . . 15521 1 53 . 1 1 56 56 LYS N N 15 0.077 0.010 . . . . . . . 15521 1 54 . 1 1 57 57 MET N N 15 0.082 0.011 . . . . . . . 15521 1 55 . 1 1 58 58 LYS N N 15 0.079 0.011 . . . . . . . 15521 1 56 . 1 1 59 59 ARG N N 15 0.095 0.016 . . . . . . . 15521 1 57 . 1 1 60 60 GLN N N 15 0.088 0.016 . . . . . . . 15521 1 58 . 1 1 61 61 ALA N N 15 0.091 0.015 . . . . . . . 15521 1 59 . 1 1 62 62 LYS N N 15 0.110 0.025 . . . . . . . 15521 1 60 . 1 1 63 63 ASP N N 15 0.110 0.023 . . . . . . . 15521 1 61 . 1 1 64 64 LYS N N 15 0.113 0.025 . . . . . . . 15521 1 62 . 1 1 65 65 ALA N N 15 0.090 0.023 . . . . . . . 15521 1 63 . 1 1 66 66 ALA N N 15 0.108 0.023 . . . . . . . 15521 1 64 . 1 1 67 67 GLN N N 15 0.116 0.027 . . . . . . . 15521 1 65 . 1 1 68 68 GLN N N 15 0.115 0.027 . . . . . . . 15521 1 66 . 1 1 49 49 TRP NE1 N 15 0.082 0.011 . . . . . . . 15521 1 stop_ save_