data_15521 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone Dynamics from 15N NMR Relaxation Measurements of the Rat Thyroid Transcription Factor 1 Homeodomain ; _BMRB_accession_number 15521 _BMRB_flat_file_name bmr15521.str _Entry_type original _Submission_date 2007-10-12 _Accession_date 2007-10-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _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.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gumral Devrim . . 2 Nadalin Luana . . 3 Corazza Alessandra . . 4 Fogolari Federico . . 5 Damante Giuseppe . . 6 Viglino Paolo . . 7 Esposito Gennaro . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 97 "15N chemical shifts" 86 "T1 relaxation values" 66 "T2 relaxation values" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-06-27 original author . stop_ _Original_release_date 2008-06-27 save_ ############################# # Citation for this entry # ############################# save_1 _Saveframe_category entry_citation _Citation_full . _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 _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18167145 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gumral Devrim . . 2 Nadalin Luana . . 3 Corazza Alessandra . . 4 Fogolari Federico . . 5 Damante Giuseppe . . 6 Viglino Paolo . . 7 Esposito Gennaro . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_volume 275 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 435 _Page_last 448 _Year 2007 _Details . loop_ _Keyword 'backbone dynamics' 'model-free approach' 'NMR 15N relaxation' 'spectral density mapping' 'thyroid transcription factor 1 homeodomain' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_2 _Saveframe_category citation _Citation_full . _Citation_title 'Structural study of rat thyroid transcription factor 1 homeodomain (TTF-1 HD) by nuclear magnetic resonance' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Viglino Paolo . . 2 Fogolari Federico . . 3 Formisano Silvestro . . 4 Bortolotti Nadia . . 5 Damante Giuseppe . . 6 'Di Lauro' Roberto . . 7 Esposito Gennaro . . stop_ _Journal_abbreviation FEBS _Journal_name_full . _Journal_volume 336 _Journal_issue 3 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 397 _Page_last 402 _Year 1993 _Details . save_ save_3 _Saveframe_category citation _Citation_full . _Citation_title 'Hydrogen-deuterium exchange studies of the rat thyroid transcription factor 1 homeodomain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Esposito Gennaro . . 2 Fogolari Federico . . 3 Damante Giuseppe . . 4 Formisano Silvestro . . 5 Tell Gianluca . . 6 Leonardi Antonio . . 7 'Di Lauro' Roberto . . 8 Viglino Paolo . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 9 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 397 _Page_last 407 _Year 1997 _Details . save_ save_4 _Saveframe_category citation _Citation_full . _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 _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Esposito Gennaro . . 2 Fogolari Federico . . 3 Damante Giuseppe . . 4 Formisano Silvestro . . 5 Tell Gianluca . . 6 Leonardi Antonio . . 7 'Di Lauro' Roberto . . 8 Viglino Paolo . . stop_ _Journal_abbreviation 'Eur. J. Biochem' _Journal_name_full . _Journal_volume 241 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 101 _Page_last 113 _Year 1996 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TTF-1 HD' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TTF-1 HD' $TTF-1_HD stop_ _System_molecular_weight 8443.9 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TTF-1_HD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TTF-1_HD _Molecular_mass 8443.9 _Mol_thiol_state 'not present' loop_ _Biological_function 'DNA binding homeodomain' 'Homeodomain of the rat thyroid transcription factor 1' stop_ _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.' ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; MRRKRRVLFSQAQVYELERR FKQQKYLSAPEREHLASMIH LTPTQVKIWFQNHRYKMKRQ AKDKAAQQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 ARG 4 LYS 5 ARG 6 ARG 7 VAL 8 LEU 9 PHE 10 SER 11 GLN 12 ALA 13 GLN 14 VAL 15 TYR 16 GLU 17 LEU 18 GLU 19 ARG 20 ARG 21 PHE 22 LYS 23 GLN 24 GLN 25 LYS 26 TYR 27 LEU 28 SER 29 ALA 30 PRO 31 GLU 32 ARG 33 GLU 34 HIS 35 LEU 36 ALA 37 SER 38 MET 39 ILE 40 HIS 41 LEU 42 THR 43 PRO 44 THR 45 GLN 46 VAL 47 LYS 48 ILE 49 TRP 50 PHE 51 GLN 52 ASN 53 HIS 54 ARG 55 TYR 56 LYS 57 MET 58 LYS 59 ARG 60 GLN 61 ALA 62 LYS 63 ASP 64 LYS 65 ALA 66 ALA 67 GLN 68 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1FTT "Thyroid Transcription Factor 1 Homeodomain (Rattus Norvegicus)" 100.00 68 100.00 100.00 2.47e-40 DBJ BAA07231 "thyroid transcription factor-1 [Rattus norvegicus]" 98.53 373 100.00 100.00 1.36e-35 DBJ BAA23527 "thyroid transcription factor-1 [Homo sapiens]" 97.06 358 100.00 100.00 4.14e-35 DBJ BAA23529 "thyroid transcriptional factor-1 [Homo sapiens]" 97.06 371 100.00 100.00 1.55e-35 DBJ BAB24155 "unnamed protein product [Mus musculus]" 98.53 200 100.00 100.00 9.82e-41 DBJ BAB32434 "thyroid transcription factor-1 [Lethenteron camtschaticum]" 98.53 412 97.01 98.51 4.66e-34 EMBL CAA11493 "Homeodomain protein NKx2.1 [Gallus gallus]" 98.53 344 97.01 98.51 9.54e-38 EMBL CAA37851 "thyroid nuclear factor 1 [Rattus norvegicus]" 98.53 372 100.00 100.00 7.36e-36 EMBL CAA54868 "thyroid transcription factor-1 [Canis lupus familiaris]" 98.53 371 100.00 100.00 6.97e-36 EMBL CAA58053 "thyroid transcription factor 1 [Homo sapiens]" 98.53 371 100.00 100.00 7.19e-36 EMBL CAG09890 "unnamed protein product, partial [Tetraodon nigroviridis]" 98.53 353 100.00 100.00 1.25e-38 GB AAA86099 "thyroid transcription factor 1 [Homo sapiens]" 98.53 371 100.00 100.00 7.19e-36 GB AAA86100 "thyroid transcription factor 1 [Mus musculus domesticus]" 98.53 372 100.00 100.00 7.36e-36 GB AAA89066 "thyroid transcription factor 1 [Homo sapiens]" 98.53 401 100.00 100.00 1.03e-35 GB AAB40921 "thyroid transcription factor-1, partial [Cavia porcellus]" 98.53 112 98.51 98.51 1.77e-39 GB AAB52381 "thyroid transcription factor-1 [Homo sapiens]" 98.53 371 100.00 100.00 7.19e-36 PRF 2109233A "thyroid specific enhancer-binding protein" 98.53 372 100.00 100.00 7.36e-36 PRF 2109234A "thyroid transcription factor" 98.53 371 100.00 100.00 7.19e-36 REF NP_001003260 "thyroid transcription factor 1 [Canis lupus familiaris]" 98.53 371 100.00 100.00 6.97e-36 REF NP_001073136 "homeobox protein Nkx-2.1 isoform 1 [Homo sapiens]" 98.53 401 100.00 100.00 1.03e-35 REF NP_001079093 "NK2 homeobox 1 [Xenopus laevis]" 98.53 347 98.51 100.00 2.35e-34 REF NP_001082031 "NK2 homeobox 4 [Xenopus laevis]" 98.53 336 97.01 97.01 1.60e-37 REF NP_001089854 "uncharacterized protein LOC734920 [Xenopus laevis]" 98.53 337 97.01 97.01 1.47e-37 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 7.36e-36 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 6.97e-36 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 7.19e-36 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 7.36e-36 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 1.77e-39 TPG DAA17483 "TPA: NK2 homeobox 1 isoform 1 [Bos taurus]" 98.53 370 100.00 100.00 6.10e-35 TPG DAA17484 "TPA: NK2 homeobox 1 isoform 2 [Bos taurus]" 98.53 400 100.00 100.00 5.14e-39 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TTF-1_HD rat 10116 Eukaryota Metazoa Rattus norvegicus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $TTF-1_HD 'recombinant technology' . Escherichia coli BL21 pT7.7 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'no salt was added to the sample.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TTF-1_HD 0.8 mM [U-15N] H2O 95 % 'natural abundance' D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version '97.0 (Accelrys)' loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_SQC-TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N SQC-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_SQC-NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N SQC-NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_based_T1_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC based T1' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_based_T2_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC based T2' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_based_1H-15N_NOE_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC based 1H-15N NOE' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.3 0.1 pH pressure 1 . atm temperature 286 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details '15N and 1H chemical shifts of the backbone and the side chain H-N groups are deposited.' loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio dioxane H 1 'methylene protons' ppm 3.75 internal direct . . . 1 'liquid anhydrous ammonia' N 15 nitrogen ppm 106.7 na indirect . . . 1.0 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Felix stop_ loop_ _Experiment_label '2D 1H-15N SQC-TOCSY' '2D 1H-15N SQC-NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'TTF-1 HD' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 2 ARG H H 8.85 0.01 1 2 1 2 ARG HE H 7.23 0.01 1 3 1 2 ARG N N 126.10 0.19 1 4 1 2 ARG NE N 85.80 0.19 1 5 2 3 ARG H H 8.62 0.01 1 6 2 3 ARG HE H 7.23 0.01 1 7 2 3 ARG N N 125.30 0.19 1 8 2 3 ARG NE N 85.80 0.19 1 9 3 4 LYS H H 8.54 0.01 1 10 3 4 LYS N N 125.00 0.19 1 11 4 5 ARG H H 8.51 0.01 1 12 4 5 ARG HE H 7.23 0.01 1 13 4 5 ARG N N 124.90 0.19 1 14 4 5 ARG NE N 85.80 0.19 1 15 5 6 ARG H H 8.55 0.01 1 16 5 6 ARG HE H 7.21 0.01 1 17 5 6 ARG N N 125.30 0.19 1 18 5 6 ARG NE N 85.80 0.19 1 19 6 7 VAL H H 8.42 0.01 1 20 6 7 VAL N N 124.90 0.19 1 21 7 8 LEU H H 8.42 0.01 1 22 7 8 LEU N N 128.80 0.19 1 23 8 9 PHE H H 8.17 0.01 1 24 8 9 PHE N N 122.50 0.19 1 25 9 10 SER H H 9.41 0.01 1 26 9 10 SER N N 120.60 0.19 1 27 10 11 GLN H H 9.10 0.01 1 28 10 11 GLN HE21 H 7.58 0.01 2 29 10 11 GLN HE22 H 7.03 0.01 2 30 10 11 GLN N N 122.20 0.19 1 31 10 11 GLN NE2 N 112.90 0.19 1 32 11 12 ALA H H 8.48 0.01 1 33 11 12 ALA N N 122.20 0.19 1 34 12 13 GLN H H 7.78 0.01 1 35 12 13 GLN HE21 H 7.82 0.01 2 36 12 13 GLN HE22 H 6.62 0.01 2 37 12 13 GLN N N 119.20 0.19 1 38 12 13 GLN NE2 N 112.10 0.19 1 39 13 14 VAL H H 8.43 0.01 1 40 13 14 VAL N N 119.20 0.19 1 41 14 15 TYR H H 8.47 0.01 1 42 14 15 TYR N N 119.80 0.19 1 43 15 16 GLU H H 7.51 0.01 1 44 15 16 GLU N N 118.60 0.19 1 45 16 17 LEU H H 8.06 0.01 1 46 16 17 LEU N N 124.00 0.19 1 47 17 18 GLU H H 8.54 0.01 1 48 17 18 GLU N N 118.00 0.19 1 49 18 19 ARG H H 8.10 0.01 1 50 18 19 ARG HE H 7.48 0.01 1 51 18 19 ARG N N 121.50 0.19 1 52 18 19 ARG NE N 84.90 0.19 1 53 19 20 ARG H H 7.99 0.01 1 54 19 20 ARG HE H 7.72 0.01 1 55 19 20 ARG N N 120.30 0.19 1 56 19 20 ARG NE N 85.30 0.19 1 57 20 21 PHE H H 8.89 0.01 1 58 20 21 PHE N N 122.90 0.19 1 59 21 22 LYS H H 7.82 0.01 1 60 21 22 LYS N N 116.90 0.19 1 61 22 23 GLN H H 7.32 0.01 1 62 22 23 GLN HE21 H 7.55 0.01 2 63 22 23 GLN HE22 H 6.85 0.01 2 64 22 23 GLN N N 116.60 0.19 1 65 22 23 GLN NE2 N 112.70 0.19 1 66 23 24 GLN H H 8.66 0.01 1 67 23 24 GLN HE21 H 7.87 0.01 2 68 23 24 GLN HE22 H 7.67 0.01 2 69 23 24 GLN N N 122.10 0.19 1 70 23 24 GLN NE2 N 116.20 0.19 1 71 24 25 LYS H H 8.21 0.01 1 72 24 25 LYS N N 121.00 0.19 1 73 25 26 TYR H H 7.57 0.01 1 74 25 26 TYR N N 114.80 0.19 1 75 26 27 LEU H H 8.78 0.01 1 76 26 27 LEU N N 125.70 0.19 1 77 27 28 SER H H 9.03 0.01 1 78 27 28 SER N N 119.50 0.19 1 79 28 29 ALA H H 9.30 0.01 1 80 28 29 ALA N N 124.10 0.19 1 81 30 31 GLU H H 7.25 0.01 1 82 30 31 GLU N N 118.50 0.19 1 83 31 32 ARG H H 8.89 0.01 1 84 31 32 ARG HE H 7.25 0.01 1 85 31 32 ARG N N 123.10 0.19 1 86 31 32 ARG NE N 85.80 0.19 1 87 32 33 GLU H H 8.51 0.01 1 88 32 33 GLU N N 120.60 0.19 1 89 33 34 HIS H H 8.13 0.01 1 90 33 34 HIS N N 118.70 0.19 1 91 34 35 LEU H H 8.18 0.01 1 92 34 35 LEU N N 122.40 0.19 1 93 35 36 ALA H H 8.51 0.01 1 94 35 36 ALA N N 120.30 0.19 1 95 36 37 SER H H 7.77 0.01 1 96 36 37 SER N N 111.80 0.19 1 97 37 38 MET H H 7.73 0.01 1 98 37 38 MET N N 121.00 0.19 1 99 38 39 ILE H H 7.58 0.01 1 100 38 39 ILE N N 108.60 0.19 1 101 39 40 HIS H H 7.79 0.01 1 102 39 40 HIS N N 118.90 0.19 1 103 40 41 LEU H H 8.13 0.01 1 104 40 41 LEU N N 120.00 0.19 1 105 41 42 THR H H 8.92 0.01 1 106 41 42 THR N N 111.70 0.19 1 107 43 44 THR H H 8.00 0.01 1 108 43 44 THR N N 114.50 0.19 1 109 44 45 GLN H H 8.07 0.01 1 110 44 45 GLN HE21 H 7.84 0.01 2 111 44 45 GLN HE22 H 6.96 0.01 2 112 44 45 GLN N N 122.20 0.19 1 113 44 45 GLN NE2 N 112.80 0.19 1 114 45 46 VAL H H 7.77 0.01 1 115 45 46 VAL N N 119.90 0.19 1 116 46 47 LYS H H 8.55 0.01 1 117 46 47 LYS HZ H 7.72 0.01 2 118 46 47 LYS N N 118.10 0.19 1 119 46 47 LYS NZ N 83.90 0.19 1 120 47 48 ILE H H 8.68 0.01 1 121 47 48 ILE N N 121.30 0.19 1 122 48 49 TRP H H 8.40 0.01 1 123 48 49 TRP HE1 H 10.07 0.01 1 124 48 49 TRP N N 123.60 0.19 1 125 48 49 TRP NE1 N 129.90 0.19 1 126 49 50 PHE H H 9.44 0.01 1 127 49 50 PHE N N 123.20 0.19 1 128 50 51 GLN H H 8.62 0.01 1 129 50 51 GLN HE21 H 7.32 0.01 2 130 50 51 GLN HE22 H 6.99 0.01 2 131 50 51 GLN N N 120.20 0.19 1 132 50 51 GLN NE2 N 113.80 0.19 1 133 51 52 ASN H H 8.78 0.01 1 134 51 52 ASN HD21 H 7.69 0.01 2 135 51 52 ASN HD22 H 6.94 0.01 2 136 51 52 ASN ND2 N 119.00 0.19 1 137 52 53 HIS H H 8.15 0.01 1 138 52 53 HIS N N 120.90 0.19 1 139 53 54 ARG H H 8.34 0.01 1 140 53 54 ARG HE H 7.25 0.01 1 141 53 54 ARG N N 121.50 0.19 1 142 53 54 ARG NE N 85.80 0.19 1 143 54 55 TYR H H 7.89 0.01 1 144 54 55 TYR N N 121.00 0.19 1 145 55 56 LYS H H 7.77 0.01 1 146 55 56 LYS HZ H 7.59 0.01 2 147 55 56 LYS N N 120.10 0.19 1 148 55 56 LYS NZ N 84.90 0.19 1 149 56 57 MET H H 7.69 0.01 1 150 56 57 MET N N 119.00 0.19 1 151 57 58 LYS H H 7.95 0.01 1 152 57 58 LYS N N 122.40 0.19 1 153 58 59 ARG H H 8.14 0.01 1 154 58 59 ARG HE H 7.25 0.01 1 155 58 59 ARG N N 122.30 0.19 1 156 58 59 ARG NE N 85.80 0.19 1 157 59 60 GLN H H 8.33 0.01 1 158 59 60 GLN HE21 H 7.61 0.01 2 159 59 60 GLN HE22 H 6.89 0.01 2 160 59 60 GLN N N 122.00 0.19 1 161 59 60 GLN NE2 N 113.90 0.19 1 162 60 61 ALA H H 8.26 0.01 1 163 60 61 ALA N N 125.90 0.19 1 164 61 62 LYS H H 8.29 0.01 1 165 61 62 LYS N N 121.10 0.19 1 166 62 63 ASP H H 8.30 0.01 1 167 62 63 ASP N N 122.10 0.19 1 168 63 64 LYS H H 8.28 0.01 1 169 63 64 LYS N N 122.90 0.19 1 170 64 65 ALA H H 8.18 0.01 1 171 64 65 ALA N N 124.00 0.19 1 172 65 66 ALA H H 8.29 0.01 1 173 65 66 ALA N N 125.50 0.19 1 174 66 67 GLN H H 8.32 0.01 1 175 66 67 GLN HE21 H 6.92 0.01 2 176 66 67 GLN HE22 H 6.92 0.01 2 177 66 67 GLN N N 121.10 0.19 1 178 66 67 GLN NE2 N 113.60 0.19 1 179 67 68 GLN H H 8.13 0.01 1 180 67 68 GLN HE21 H 7.55 0.01 2 181 67 68 GLN HE22 H 6.99 0.01 2 182 67 68 GLN N N 127.90 0.19 1 183 67 68 GLN NE2 N 113.80 0.19 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $Felix stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 'TTF-1 HD' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 ARG N 0.862 0.022 2 3 ARG N 0.752 0.006 3 4 LYS N 0.680 0.009 4 5 ARG N 0.617 0.004 5 6 ARG N 0.633 0.004 6 7 VAL N 0.571 0.003 7 8 LEU N 0.595 0.007 8 9 PHE N 0.562 0.006 9 10 SER N 0.552 0.006 10 11 GLN N 0.565 0.010 11 12 ALA N 0.549 0.003 12 13 GLN N 0.543 0.003 13 14 VAL N 0.532 0.003 14 15 TYR N 0.556 0.006 15 16 GLU N 0.556 0.009 16 17 LEU N 0.559 0.012 17 18 GLU N 0.562 0.009 18 19 ARG N 0.565 0.006 19 20 ARG N 0.535 0.006 20 21 PHE N 0.543 0.006 21 22 LYS N 0.562 0.006 22 23 GLN N 0.552 0.006 23 24 GLN N 0.578 0.010 24 25 LYS N 0.617 0.008 25 26 TYR N 0.556 0.015 26 27 LEU N 0.565 0.010 27 28 SER N 0.526 0.014 28 29 ALA N 0.549 0.006 29 31 GLU N 0.599 0.004 30 32 ARG N 0.508 0.003 31 33 GLU N 0.521 0.005 32 34 HIS N 0.575 0.003 33 35 LEU N 0.588 0.021 34 36 ALA N 0.541 0.006 35 37 SER N 0.515 0.005 36 38 MET N 0.633 0.008 37 39 ILE N 0.524 0.008 38 40 HIS N 0.571 0.003 39 41 LEU N 0.585 0.007 40 42 THR N 0.556 0.006 41 44 THR N 0.588 0.007 42 45 GLN N 0.585 0.003 43 46 VAL N 0.526 0.006 44 47 LYS N 0.541 0.006 45 48 ILE N 0.535 0.009 46 49 TRP N 0.526 0.008 47 50 PHE N 0.541 0.012 48 51 GLN N 0.588 0.010 49 52 ASN N 0.549 0.006 50 53 HIS N 0.541 0.009 51 54 ARG N 0.592 0.007 52 55 TYR N 0.595 0.007 53 56 LYS N 0.549 0.006 54 57 MET N 0.565 0.006 55 58 LYS N 0.562 0.009 56 59 ARG N 0.575 0.003 57 60 GLN N 0.571 0.007 58 61 ALA N 0.556 0.006 59 62 LYS N 0.585 0.003 60 63 ASP N 0.588 0.007 61 64 LYS N 0.606 0.007 62 65 ALA N 0.676 0.005 63 66 ALA N 0.625 0.008 64 67 GLN N 0.730 0.005 65 68 GLN N 0.870 0.008 66 49 TRP NE1 0.543 0.015 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $Felix stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T2_coherence_type Nx _T2_value_units s _Mol_system_component_name 'TTF-1 HD' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 2 ARG N 0.109 0.027 . . 2 3 ARG N 0.119 0.029 . . 3 4 LYS N 0.103 0.023 . . 4 5 ARG N 0.114 0.025 . . 5 6 ARG N 0.113 0.025 . . 6 7 VAL N 0.097 0.017 . . 7 8 LEU N 0.097 0.017 . . 8 9 PHE N 0.073 0.011 . . 9 10 SER N 0.082 0.011 . . 10 11 GLN N 0.076 0.009 . . 11 12 ALA N 0.076 0.008 . . 12 13 GLN N 0.074 0.009 . . 13 14 VAL N 0.083 0.011 . . 14 15 TYR N 0.083 0.012 . . 15 16 GLU N 0.079 0.010 . . 16 17 LEU N 0.076 0.009 . . 17 18 GLU N 0.079 0.012 . . 18 19 ARG N 0.072 0.008 . . 19 20 ARG N 0.076 0.009 . . 20 21 PHE N 0.077 0.010 . . 21 22 LYS N 0.065 0.009 . . 22 23 GLN N 0.068 0.007 . . 23 24 GLN N 0.073 0.007 . . 24 25 LYS N 0.078 0.010 . . 25 26 TYR N 0.038 0.003 . . 26 27 LEU N 0.074 0.008 . . 27 28 SER N 0.077 0.009 . . 28 29 ALA N 0.074 0.008 . . 29 31 GLU N 0.082 0.011 . . 30 32 ARG N 0.073 0.010 . . 31 33 GLU N 0.081 0.011 . . 32 34 HIS N 0.074 0.010 . . 33 35 LEU N 0.084 0.013 . . 34 36 ALA N 0.077 0.011 . . 35 37 SER N 0.074 0.008 . . 36 38 MET N 0.075 0.011 . . 37 39 ILE N 0.060 0.005 . . 38 40 HIS N 0.080 0.010 . . 39 41 LEU N 0.076 0.009 . . 40 42 THR N 0.075 0.009 . . 41 44 THR N 0.078 0.011 . . 42 45 GLN N 0.085 0.012 . . 43 46 VAL N 0.074 0.008 . . 44 47 LYS N 0.079 0.012 . . 45 48 ILE N 0.071 0.007 . . 46 49 TRP N 0.072 0.007 . . 47 50 PHE N 0.072 0.007 . . 48 51 GLN N 0.076 0.012 . . 49 52 ASN N 0.076 0.009 . . 50 53 HIS N 0.068 0.011 . . 51 54 ARG N 0.083 0.012 . . 52 55 TYR N 0.082 0.012 . . 53 56 LYS N 0.077 0.010 . . 54 57 MET N 0.082 0.011 . . 55 58 LYS N 0.079 0.011 . . 56 59 ARG N 0.095 0.016 . . 57 60 GLN N 0.088 0.016 . . 58 61 ALA N 0.091 0.015 . . 59 62 LYS N 0.110 0.025 . . 60 63 ASP N 0.110 0.023 . . 61 64 LYS N 0.113 0.025 . . 62 65 ALA N 0.090 0.023 . . 63 66 ALA N 0.108 0.023 . . 64 67 GLN N 0.116 0.027 . . 65 68 GLN N 0.115 0.027 . . 66 49 TRP NE1 0.082 0.011 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $Felix stop_ loop_ _Experiment_label '2D 1H-15N HSQC based 1H-15N NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'TTF-1 HD' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 0 _NOE_reference_description 'NOEs are reported as ratios between proton saturated and non-saturated intensities of 1H-15N peaks.' _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 ARG -1.696 0.090 3 ARG -0.649 0.037 4 LYS -0.089 0.034 5 ARG -0.221 0.035 6 ARG -0.178 0.034 7 VAL -0.105 0.034 8 LEU -0.054 0.034 9 PHE 0.695 0.044 10 SER 0.741 0.042 11 GLN 0.707 0.045 12 ALA 0.715 0.039 13 GLN 0.707 0.005 14 VAL 0.671 0.039 15 TYR 0.763 0.044 16 GLU 0.708 0.047 17 LEU 0.567 0.048 18 GLU 0.828 0.049 19 ARG 0.713 0.043 20 ARG 0.678 0.042 21 PHE 0.726 0.043 22 LYS 0.724 0.044 23 GLN 0.669 0.042 24 GLN 0.734 0.048 25 LYS 0.531 0.040 26 TYR 0.529 0.052 27 LEU 0.523 0.045 28 SER 0.798 0.059 29 ALA 0.724 0.044 31 GLU 0.569 0.039 32 ARG 0.757 0.038 33 GLU 0.685 0.056 34 HIS 0.664 0.039 35 LEU 0.888 0.073 36 ALA 0.771 0.042 37 SER 0.735 0.043 38 MET 0.625 0.042 39 ILE 0.749 0.047 40 HIS 0.784 0.006 41 LEU 0.667 0.040 42 THR 0.696 0.044 44 THR 0.700 0.042 45 GLN 0.623 0.004 46 VAL 0.715 0.006 47 LYS 0.837 0.047 48 ILE 0.732 0.049 49 TRP 0.639 0.047 50 PHE 0.726 0.052 51 GLN 0.811 0.051 52 ASN 0.695 0.044 53 HIS 0.628 0.047 54 ARG 0.352 0.004 55 TYR 0.701 0.043 56 LYS 0.727 0.008 57 MET 0.617 0.043 58 LYS 0.459 0.043 59 ARG 0.411 0.002 60 GLN 0.108 0.034 61 ALA 0.127 0.034 62 LYS -0.103 0.001 63 ASP 0.115 0.034 64 LYS -0.048 0.034 65 ALA -0.232 0.035 66 ALA -0.282 0.037 67 GLN -0.598 0.004 68 GLN -0.907 0.040 49 TRP 0.686 0.058 stop_ save_