data_6374 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR STRUCTURE OF THE FIRST PHD FINGER OF AUTOIMMUNE REGULATOR PROTEIN (AIRE1): INSIGHTS INTO APECED ; _BMRB_accession_number 6374 _BMRB_flat_file_name bmr6374.str _Entry_type original _Submission_date 2004-11-01 _Accession_date 2004-11-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bottomley Matthew . . 2 Stier Gunter . . 3 Krasotkina Julya . . 4 Legube Gaelle . . 5 Simon Bernd . . 6 Akhtar Asifa . . 7 Sattler Michael . . 8 Musco Giovanna . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 543 "13C chemical shifts" 201 "15N chemical shifts" 61 "residual dipolar couplings" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-02-10 original author . stop_ _Original_release_date 2005-02-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of the first PHD finger of autoimmune regulator protein (AIRE1). Insights into autoimmune polyendocrinopathy-candidiasis-ectodermal dystrophy (APECED) disease ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15649886 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bottomley Matthew J. . 2 Stier Gunter . . 3 Pennacchini D. . . 4 Legube Gaelle . . 5 Simon Bernd . . 6 Akhtar Asifa . . 7 Sattler Michael . . 8 Musco Giovanna . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 280 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11505 _Page_last 11512 _Year 2005 _Details . loop_ _Keyword Aire1 'autoimmune polyendocrinopathy ectodermal dystrophy' 'PHD finger' 'Zn binding domain' stop_ save_ ################################## # Molecular system description # ################################## save_system_AIRE-PHD _Saveframe_category molecular_system _Mol_system_name AIRE1-PHD1 _Abbreviation_common AIRE-PHD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'AIRE1-PHD1 monomer' $AIRE1-PHD1 'ZINC (II) ION, 1' $ZN 'ZINC (II) ION, 2' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'other bound and free' loop_ _Biological_function 'protein-protein interaction motif' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_AIRE1-PHD1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'first PHD finger of AIRE1' _Abbreviation_common AIRE1-PHD1 _Molecular_mass 7138 _Mol_thiol_state 'other bound and free' _Details 'The first 4 aminoacids (GAMA) do not belong to the natural sequence.' ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; GAMAQKNEDECAVCRDGGEL ICCDGCPRAFHLACLSPPLR EIPSGTWRCSSCLQATVQEV QPRAEE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 ALA 5 GLN 6 LYS 7 ASN 8 GLU 9 ASP 10 GLU 11 CYS 12 ALA 13 VAL 14 CYS 15 ARG 16 ASP 17 GLY 18 GLY 19 GLU 20 LEU 21 ILE 22 CYS 23 CYS 24 ASP 25 GLY 26 CYS 27 PRO 28 ARG 29 ALA 30 PHE 31 HIS 32 LEU 33 ALA 34 CYS 35 LEU 36 SER 37 PRO 38 PRO 39 LEU 40 ARG 41 GLU 42 ILE 43 PRO 44 SER 45 GLY 46 THR 47 TRP 48 ARG 49 CYS 50 SER 51 SER 52 CYS 53 LEU 54 GLN 55 ALA 56 THR 57 VAL 58 GLN 59 GLU 60 VAL 61 GLN 62 PRO 63 ARG 64 ALA 65 GLU 66 GLU stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1XWH 'Nmr Structure Of The First Phd Finger Of Autoimmune Regulator Protein (Aire1): Insights Into Apeced' 100.00 66 100.00 100.00 1.68e-30 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 14:23:33 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $AIRE1-PHD1 Human 9606 Eukaryota Metazoa Homo sapiens 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 $AIRE1-PHD1 'recombinant technology' 'E. coli' Escherichia coli 'BL21 (DE3)' . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $AIRE1-PHD1 1 mM 0.5 1 '[U-13C; U-15N]' NaCl 150 mM . . . phosphate 20 mM . . . DTT 5 mM . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_CBCANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $sample_1 save_ save_3D_HCCONH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCONH-TOCSY' _Sample_label $sample_1 save_ save_CCONH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH-TOCSY _Sample_label $sample_1 save_ save_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_2D_1H-15N_HMQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HMQC' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCONH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HMQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 0.02 M pH* 6.3 0.1 n/a temperature 295 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'AIRE1-PHD1 monomer' _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 . 2 ALA CA C 49.45 0.5 . 2 . 2 ALA HA H 4.236 0.03 . 3 . 2 ALA HB H 1.303 0.03 . 4 . 2 ALA CB C 16.835 0.5 . 5 . 3 MET CA C 52.556 0.5 . 6 . 3 MET HA H 4.398 0.03 . 7 . 3 MET CB C 29.777 0.5 . 8 . 3 MET HB2 H 1.975 0.03 . 9 . 3 MET HB3 H 1.931 0.03 . 10 . 3 MET CG C 29.259 0.5 . 11 . 3 MET HG2 H 2.511 0.03 . 12 . 3 MET HG3 H 2.491 0.03 . 13 . 4 ALA CA C 49.967 0.5 . 14 . 4 ALA HA H 4.234 0.03 . 15 . 4 ALA HB H 1.31 0.03 . 16 . 4 ALA CB C 16.317 0.5 . 17 . 5 GLN CA C 53.073 0.5 . 18 . 5 GLN HA H 4.217 0.03 . 19 . 5 GLN CB C 27.189 0.5 . 20 . 5 GLN HB2 H 1.985 0.03 . 21 . 5 GLN HB3 H 1.857 0.03 . 22 . 5 GLN CG C 30.812 0.5 . 23 . 5 GLN HG2 H 2.257 0.03 . 24 . 6 LYS CA C 53.591 0.5 . 25 . 6 LYS HA H 4.229 0.03 . 26 . 6 LYS CB C 30.295 0.5 . 27 . 6 LYS HB2 H 1.702 0.03 . 28 . 6 LYS CG C 21.494 0.5 . 29 . 6 LYS HG2 H 1.32 0.03 . 30 . 6 LYS CD C 26.153 0.5 . 31 . 6 LYS HD2 H 1.604 0.03 . 32 . 6 LYS CE C 39.613 0.5 . 33 . 6 LYS HE2 H 2.908 0.03 . 34 . 7 ASN CA C 51.003 0.5 . 35 . 7 ASN HA H 4.881 0.03 . 36 . 7 ASN CB C 38.578 0.5 . 37 . 7 ASN HB2 H 2.688 0.03 . 38 . 7 ASN HB3 H 2.533 0.03 . 39 . 8 GLU CA C 54.109 0.5 . 40 . 8 GLU HA H 4.056 0.03 . 41 . 8 GLU CB C 28.224 0.5 . 42 . 8 GLU HB2 H 1.99 0.03 . 43 . 8 GLU CG C 33.919 0.5 . 44 . 8 GLU HG2 H 2.122 0.03 . 45 . 9 ASP CA C 51.003 0.5 . 46 . 9 ASP HA H 4.399 0.03 . 47 . 9 ASP CB C 38.578 0.5 . 48 . 9 ASP HB2 H 2.464 0.03 . 49 . 10 GLU CA C 51.003 0.5 . 50 . 10 GLU HA H 4.026 0.03 . 51 . 10 GLU CB C 30.294 0.5 . 52 . 10 GLU HB2 H 1.416 0.03 . 53 . 10 GLU CG C 32.366 0.5 . 54 . 10 GLU HG2 H 1.853 0.03 . 55 . 10 GLU HG3 H 1.78 0.03 . 56 . 11 CYS CA C 55.144 0.5 . 57 . 11 CYS HA H 3.956 0.03 . 58 . 11 CYS CB C 27.706 0.5 . 59 . 11 CYS HB2 H 3.274 0.03 . 60 . 11 CYS HB3 H 1.959 0.03 . 61 . 12 ALA CA C 52.038 0.5 . 62 . 12 ALA HA H 3.914 0.03 . 63 . 12 ALA HB H 1.163 0.03 . 64 . 12 ALA CB C 15.799 0.5 . 65 . 13 VAL CA C 62.392 0.5 . 66 . 13 VAL HA H 4.01 0.03 . 67 . 13 VAL CB C 30.812 0.5 . 68 . 13 VAL HB H 2.284 0.03 . 69 . 13 VAL HG1 H 1.051 0.03 . 70 . 13 VAL HG2 H 1.257 0.03 . 71 . 13 VAL CG1 C 17.87 0.5 . 72 . 13 VAL CG2 C 18.905 0.5 . 73 . 14 CYS CA C 56.697 0.5 . 74 . 14 CYS HA H 4.835 0.03 . 75 . 14 CYS CB C 28.742 0.5 . 76 . 14 CYS HB2 H 3.268 0.03 . 77 . 14 CYS HB3 H 2.863 0.03 . 78 . 15 ARG CA C 55.144 0.5 . 79 . 15 ARG HA H 4.006 0.03 . 80 . 15 ARG CB C 23.047 0.5 . 81 . 15 ARG HB2 H 2.103 0.03 . 82 . 15 ARG HB3 H 2.002 0.03 . 83 . 15 ARG CG C 23.565 0.5 . 84 . 15 ARG HG2 H 1.561 0.03 . 85 . 15 ARG HG3 H 1.341 0.03 . 86 . 15 ARG CD C 40.131 0.5 . 87 . 15 ARG HD2 H 3.08 0.03 . 88 . 16 ASP CA C 50.485 0.5 . 89 . 16 ASP HA H 5.182 0.03 . 90 . 16 ASP CB C 40.649 0.5 . 91 . 16 ASP HB2 H 2.908 0.03 . 92 . 16 ASP HB3 H 2.843 0.03 . 93 . 17 GLY CA C 41.684 0.5 . 94 . 17 GLY HA2 H 4.373 0.03 . 95 . 17 GLY HA3 H 3.775 0.03 . 96 . 18 GLY CA C 41.684 0.5 . 97 . 18 GLY HA2 H 4.49 0.03 . 98 . 18 GLY HA3 H 3.558 0.03 . 99 . 19 GLU CA C 54.109 0.5 . 100 . 19 GLU HA H 4.184 0.03 . 101 . 19 GLU CB C 26.671 0.5 . 102 . 19 GLU HB2 H 2.008 0.03 . 103 . 19 GLU CG C 33.401 0.5 . 104 . 19 GLU HG2 H 2.145 0.03 . 105 . 20 LEU CA C 50.485 0.5 . 106 . 20 LEU HA H 4.658 0.03 . 107 . 20 LEU CB C 41.684 0.5 . 108 . 20 LEU HB2 H 1.312 0.03 . 109 . 20 LEU HB3 H 0.962 0.03 . 110 . 20 LEU CG C 23.047 0.5 . 111 . 20 LEU HG H 1.123 0.03 . 112 . 20 LEU HD1 H 0.254 0.03 . 113 . 20 LEU HD2 H -0.27 0.03 . 114 . 20 LEU CD1 C 23.047 0.5 . 115 . 20 LEU CD2 C 19.423 0.5 . 116 . 21 ILE CA C 56.697 0.5 . 117 . 21 ILE HA H 4.44 0.03 . 118 . 21 ILE CB C 37.025 0.5 . 119 . 21 ILE HB H 1.343 0.03 . 120 . 21 ILE HG2 H 0.358 0.03 . 121 . 21 ILE CG2 C 13.728 0.5 . 122 . 21 ILE CG1 C 24.6 0.5 . 123 . 21 ILE HG12 H 1.106 0.03 . 124 . 21 ILE HG13 H 0.641 0.03 . 125 . 21 ILE HD1 H -0.231 0.03 . 126 . 21 ILE CD1 C 11.14 0.5 . 127 . 22 CYS CA C 56.18 0.5 . 128 . 22 CYS HA H 4.754 0.03 . 129 . 22 CYS CB C 26.153 0.5 . 130 . 22 CYS HB2 H 2.895 0.03 . 131 . 22 CYS HB3 H 2.763 0.03 . 132 . 23 CYS CA C 58.25 0.5 . 133 . 23 CYS HA H 4.656 0.03 . 134 . 23 CYS CB C 28.224 0.5 . 135 . 23 CYS HB2 H 3.686 0.03 . 136 . 23 CYS HB3 H 2.863 0.03 . 137 . 24 ASP CA C 54.109 0.5 . 138 . 24 ASP HA H 4.746 0.03 . 139 . 24 ASP CB C 40.131 0.5 . 140 . 24 ASP HB2 H 2.738 0.03 . 141 . 24 ASP HB3 H 2.489 0.03 . 142 . 25 GLY CA C 42.72 0.5 . 143 . 25 GLY HA2 H 4.235 0.03 . 144 . 25 GLY HA3 H 3.845 0.03 . 145 . 26 CYS CA C 54.627 0.5 . 146 . 26 CYS HA H 4.91 0.03 . 147 . 26 CYS CB C 27.706 0.5 . 148 . 26 CYS HB2 H 3.101 0.03 . 149 . 26 CYS HB3 H 2.609 0.03 . 150 . 27 PRO CD C 48.414 0.5 . 151 . 27 PRO CA C 60.839 0.5 . 152 . 27 PRO HA H 4.672 0.03 . 153 . 27 PRO CB C 29.259 0.5 . 154 . 27 PRO HB2 H 2.321 0.03 . 155 . 27 PRO HB3 H 1.899 0.03 . 156 . 27 PRO CG C 25.118 0.5 . 157 . 27 PRO HG2 H 1.861 0.03 . 158 . 27 PRO HG3 H 1.788 0.03 . 159 . 27 PRO HD2 H 3.687 0.03 . 160 . 27 PRO HD3 H 3.432 0.03 . 161 . 28 ARG CA C 55.662 0.5 . 162 . 28 ARG HA H 4.004 0.03 . 163 . 28 ARG CB C 30.295 0.5 . 164 . 28 ARG HB2 H 1.873 0.03 . 165 . 28 ARG HB3 H 1.348 0.03 . 166 . 28 ARG CG C 26.671 0.5 . 167 . 28 ARG HG2 H 2.03 0.03 . 168 . 28 ARG HG3 H 1.566 0.03 . 169 . 28 ARG CD C 41.684 0.5 . 170 . 28 ARG HD2 H 3.401 0.03 . 171 . 28 ARG HD3 H 3.119 0.03 . 172 . 29 ALA CA C 47.379 0.5 . 173 . 29 ALA HA H 5.332 0.03 . 174 . 29 ALA HB H 1.099 0.03 . 175 . 29 ALA CB C 20.976 0.5 . 176 . 30 PHE CA C 54.109 0.5 . 177 . 30 PHE HA H 5.582 0.03 . 178 . 30 PHE CB C 42.202 0.5 . 179 . 30 PHE HB2 H 2.992 0.03 . 180 . 30 PHE HB3 H 2.282 0.03 . 181 . 30 PHE CD1 C 129.74 0.5 . 182 . 30 PHE CE1 C 128.461 0.5 . 183 . 30 PHE CZ C 126.939 0.5 . 184 . 30 PHE HZ H 7.282 0.03 . 185 . 30 PHE CE2 C 128.461 0.5 . 186 . 30 PHE CD2 C 129.74 0.5 . 187 . 30 PHE HD1 H 7.173 0.03 . 188 . 30 PHE HE1 H 7.259 0.03 . 189 . 31 HIS CA C 55.662 0.5 . 190 . 31 HIS HA H 4.802 0.03 . 191 . 31 HIS CB C 27.706 0.5 . 192 . 31 HIS HB2 H 3.625 0.03 . 193 . 31 HIS HB3 H 3.482 0.03 . 194 . 31 HIS CD2 C 116.038 0.5 . 195 . 31 HIS CE1 C 135.998 0.5 . 196 . 31 HIS HD2 H 7.3 0.03 . 197 . 31 HIS HE1 H 7.235 0.03 . 198 . 32 LEU CA C 55.662 0.5 . 199 . 32 LEU HA H 3.72 0.03 . 200 . 32 LEU CB C 37.543 0.5 . 201 . 32 LEU HB2 H 1.633 0.03 . 202 . 32 LEU HB3 H 1.484 0.03 . 203 . 32 LEU CG C 23.565 0.5 . 204 . 32 LEU HG H 1.632 0.03 . 205 . 32 LEU HD1 H 0.564 0.03 . 206 . 32 LEU HD2 H 0.485 0.03 . 207 . 32 LEU CD1 C 22.529 0.5 . 208 . 32 LEU CD2 C 20.459 0.5 . 209 . 33 ALA CA C 50.485 0.5 . 210 . 33 ALA HA H 4.241 0.03 . 211 . 33 ALA HB H 1.333 0.03 . 212 . 33 ALA CB C 15.799 0.5 . 213 . 34 CYS CA C 58.25 0.5 . 214 . 34 CYS HA H 4.299 0.03 . 215 . 34 CYS CB C 27.706 0.5 . 216 . 34 CYS HB2 H 3.234 0.03 . 217 . 34 CYS HB3 H 2.977 0.03 . 218 . 35 LEU CA C 52.038 0.5 . 219 . 35 LEU HA H 4.03 0.03 . 220 . 35 LEU CB C 41.166 0.5 . 221 . 35 LEU HB2 H 1.759 0.03 . 222 . 35 LEU HB3 H 1.318 0.03 . 223 . 35 LEU CG C 24.082 0.5 . 224 . 35 LEU HG H 1.735 0.03 . 225 . 35 LEU HD1 H 0.619 0.03 . 226 . 35 LEU HD2 H 0.371 0.03 . 227 . 35 LEU CD1 C 24.082 0.5 . 228 . 35 LEU CD2 C 20.459 0.5 . 229 . 36 SER CA C 51.52 0.5 . 230 . 36 SER HA H 4.66 0.03 . 231 . 36 SER CB C 61.874 0.5 . 232 . 36 SER HB2 H 3.696 0.03 . 233 . 36 SER HB3 H 3.575 0.03 . 234 . 37 PRO CD C 47.379 0.5 . 235 . 37 PRO CA C 59.804 0.5 . 236 . 37 PRO HA H 5.012 0.03 . 237 . 37 PRO CB C 29.777 0.5 . 238 . 37 PRO HB2 H 2.362 0.03 . 239 . 37 PRO HB3 H 1.984 0.03 . 240 . 37 PRO CG C 22.012 0.5 . 241 . 37 PRO HG2 H 1.854 0.03 . 242 . 37 PRO HG3 H 1.77 0.03 . 243 . 37 PRO HD2 H 3.586 0.03 . 244 . 37 PRO HD3 H 3.408 0.03 . 245 . 38 PRO CD C 47.379 0.5 . 246 . 38 PRO CA C 60.839 0.5 . 247 . 38 PRO HA H 4.261 0.03 . 248 . 38 PRO CB C 29.259 0.5 . 249 . 38 PRO HB2 H 2.217 0.03 . 250 . 38 PRO HB3 H 1.669 0.03 . 251 . 38 PRO CG C 24.6 0.5 . 252 . 38 PRO HG2 H 2.015 0.03 . 253 . 38 PRO HG3 H 1.935 0.03 . 254 . 38 PRO HD2 H 3.69 0.03 . 255 . 38 PRO HD3 H 3.555 0.03 . 256 . 39 LEU CA C 50.485 0.5 . 257 . 39 LEU HA H 4.513 0.03 . 258 . 39 LEU CB C 41.684 0.5 . 259 . 39 LEU HB2 H 1.418 0.03 . 260 . 39 LEU CG C 24.082 0.5 . 261 . 39 LEU HG H 1.64 0.03 . 262 . 39 LEU HD1 H 0.592 0.03 . 263 . 39 LEU HD2 H 0.763 0.03 . 264 . 39 LEU CD1 C 22.529 0.5 . 265 . 39 LEU CD2 C 19.941 0.5 . 266 . 40 ARG CA C 53.591 0.5 . 267 . 40 ARG HA H 4.189 0.03 . 268 . 40 ARG CB C 28.224 0.5 . 269 . 40 ARG HB2 H 1.737 0.03 . 270 . 40 ARG CG C 25.118 0.5 . 271 . 40 ARG HG2 H 1.569 0.03 . 272 . 40 ARG CD C 40.131 0.5 . 273 . 40 ARG HD2 H 3.084 0.03 . 274 . 41 GLU CA C 51.003 0.5 . 275 . 41 GLU HA H 4.392 0.03 . 276 . 41 GLU CB C 29.259 0.5 . 277 . 41 GLU HB2 H 1.708 0.03 . 278 . 41 GLU CG C 32.883 0.5 . 279 . 41 GLU HG2 H 1.973 0.03 . 280 . 42 ILE CA C 57.215 0.5 . 281 . 42 ILE HA H 3.821 0.03 . 282 . 42 ILE CB C 35.472 0.5 . 283 . 42 ILE HB H 1.661 0.03 . 284 . 42 ILE HG2 H 0.841 0.03 . 285 . 42 ILE CG2 C 13.728 0.5 . 286 . 42 ILE CG1 C 25.636 0.5 . 287 . 42 ILE HG12 H 1.507 0.03 . 288 . 42 ILE HG13 H 0.956 0.03 . 289 . 42 ILE HD1 H 0.721 0.03 . 290 . 42 ILE CD1 C 9.587 0.5 . 291 . 43 PRO CD C 48.414 0.5 . 292 . 43 PRO CA C 60.321 0.5 . 293 . 43 PRO HA H 4.356 0.03 . 294 . 43 PRO CB C 29.259 0.5 . 295 . 43 PRO HB2 H 2.214 0.03 . 296 . 43 PRO HB3 H 1.906 0.03 . 297 . 43 PRO CG C 24.082 0.5 . 298 . 43 PRO HG2 H 1.618 0.03 . 299 . 43 PRO HG3 H 1.545 0.03 . 300 . 43 PRO HD2 H 3.567 0.03 . 301 . 43 PRO HD3 H 3.308 0.03 . 302 . 44 SER CA C 55.662 0.5 . 303 . 44 SER HA H 4.38 0.03 . 304 . 44 SER CB C 61.357 0.5 . 305 . 44 SER HB2 H 3.823 0.03 . 306 . 45 GLY CA C 42.202 0.5 . 307 . 45 GLY HA2 H 3.978 0.03 . 308 . 46 THR CA C 59.804 0.5 . 309 . 46 THR HA H 4.275 0.03 . 310 . 46 THR CB C 67.051 0.5 . 311 . 46 THR HB H 4.025 0.03 . 312 . 46 THR HG2 H 1.122 0.03 . 313 . 46 THR CG2 C 18.905 0.5 . 314 . 47 TRP CA C 57.215 0.5 . 315 . 47 TRP HA H 4.351 0.03 . 316 . 47 TRP CB C 28.224 0.5 . 317 . 47 TRP HB2 H 3.153 0.03 . 318 . 47 TRP HB3 H 2.952 0.03 . 319 . 47 TRP CD1 C 123.18 0.5 . 320 . 47 TRP CE3 C 118.203 0.5 . 321 . 47 TRP HD1 H 7.126 0.03 . 322 . 47 TRP HE3 H 7.279 0.03 . 323 . 47 TRP CZ3 C 116.909 0.5 . 324 . 47 TRP CZ2 C 111.689 0.5 . 325 . 47 TRP HZ3 H 6.636 0.03 . 326 . 47 TRP CH2 C 120.69 0.5 . 327 . 47 TRP HZ2 H 7.015 0.03 . 328 . 47 TRP HH2 H 6.209 0.03 . 329 . 48 ARG CA C 50.485 0.5 . 330 . 48 ARG HA H 5.092 0.03 . 331 . 48 ARG CB C 31.848 0.5 . 332 . 48 ARG HB2 H 1.159 0.03 . 333 . 48 ARG CG C 25.636 0.5 . 334 . 48 ARG HG2 H 1.437 0.03 . 335 . 48 ARG HG3 H 1.27 0.03 . 336 . 48 ARG CD C 41.166 0.5 . 337 . 48 ARG HD2 H 2.866 0.03 . 338 . 49 CYS CA C 54.627 0.5 . 339 . 49 CYS HA H 3.641 0.03 . 340 . 49 CYS CB C 29.777 0.5 . 341 . 49 CYS HB2 H 3.147 0.03 . 342 . 49 CYS HB3 H 2.611 0.03 . 343 . 50 SER CA C 59.804 0.5 . 344 . 50 SER HA H 3.864 0.03 . 345 . 50 SER CB C 60.321 0.5 . 346 . 50 SER HB2 H 3.865 0.03 . 347 . 51 SER CA C 59.286 0.5 . 348 . 51 SER HA H 4.129 0.03 . 349 . 51 SER CB C 59.804 0.5 . 350 . 51 SER HB2 H 4.229 0.03 . 351 . 52 CYS CA C 61.874 0.5 . 352 . 52 CYS HA H 3.847 0.03 . 353 . 52 CYS CB C 25.636 0.5 . 354 . 52 CYS HB2 H 2.733 0.03 . 355 . 52 CYS HB3 H 2.605 0.03 . 356 . 53 LEU CA C 54.109 0.5 . 357 . 53 LEU HA H 3.925 0.03 . 358 . 53 LEU CB C 39.613 0.5 . 359 . 53 LEU HB2 H 1.435 0.03 . 360 . 53 LEU HB3 H 1.356 0.03 . 361 . 53 LEU CG C 23.565 0.5 . 362 . 53 LEU HG H 1.356 0.03 . 363 . 53 LEU HD1 H 0.604 0.03 . 364 . 53 LEU HD2 H 0.604 0.03 . 365 . 53 LEU CD1 C 22.529 0.5 . 366 . 53 LEU CD2 C 20.459 0.5 . 367 . 54 GLN CA C 54.109 0.5 . 368 . 54 GLN HA H 4.082 0.03 . 369 . 54 GLN CB C 26.153 0.5 . 370 . 54 GLN HB2 H 2.018 0.03 . 371 . 54 GLN CG C 31.33 0.5 . 372 . 54 GLN HG2 H 2.347 0.03 . 373 . 55 ALA CA C 50.485 0.5 . 374 . 55 ALA HA H 4.219 0.03 . 375 . 55 ALA HB H 1.299 0.03 . 376 . 55 ALA CB C 16.317 0.5 . 377 . 56 THR CA C 59.722 0.5 . 378 . 56 THR HA H 4.102 0.03 . 379 . 56 THR CB C 67.051 0.5 . 380 . 56 THR HB H 4.031 0.03 . 381 . 56 THR HG2 H 1.111 0.03 . 382 . 56 THR CG2 C 18.905 0.5 . 383 . 57 VAL CA C 59.804 0.5 . 384 . 57 VAL HA H 4.004 0.03 . 385 . 57 VAL CB C 29.777 0.5 . 386 . 57 VAL HB H 1.978 0.03 . 387 . 57 VAL CG1 C 18.388 0.5 . 388 . 57 VAL CG2 C 18.388 0.5 . 389 . 57 VAL HG2 H 0.845 0.03 . 390 . 58 GLN CA C 53.073 0.5 . 391 . 58 GLN HA H 4.219 0.03 . 392 . 58 GLN CB C 27.189 0.5 . 393 . 58 GLN HB2 H 1.908 0.03 . 394 . 58 GLN CG C 30.812 0.5 . 395 . 58 GLN HG2 H 2.267 0.03 . 396 . 59 GLU CA C 54.109 0.5 . 397 . 59 GLU HA H 4.199 0.03 . 398 . 59 GLU CB C 27.706 0.5 . 399 . 59 GLU HB2 H 1.901 0.03 . 400 . 59 GLU CG C 33.401 0.5 . 401 . 59 GLU HG2 H 2.152 0.03 . 402 . 60 VAL CA C 59.286 0.5 . 403 . 60 VAL HA H 4.009 0.03 . 404 . 60 VAL CB C 29.777 0.5 . 405 . 60 VAL HB H 1.953 0.03 . 406 . 60 VAL CG1 C 17.87 0.5 . 407 . 60 VAL CG2 C 18.388 0.5 . 408 . 60 VAL HG2 H 0.842 0.03 . 409 . 61 GLN CA C 51.003 0.5 . 410 . 61 GLN HA H 4.537 0.03 . 411 . 61 GLN CB C 25.636 0.5 . 412 . 61 GLN HB2 H 2.012 0.03 . 413 . 61 GLN HB3 H 1.853 0.03 . 414 . 61 GLN CG C 30.812 0.5 . 415 . 61 GLN HG2 H 2.31 0.03 . 416 . 62 PRO CD C 47.896 0.5 . 417 . 62 PRO CA C 60.321 0.5 . 418 . 62 PRO HA H 4.307 0.03 . 419 . 62 PRO CB C 29.259 0.5 . 420 . 62 PRO HB2 H 2.197 0.03 . 421 . 62 PRO CG C 24.6 0.5 . 422 . 62 PRO HG2 H 1.931 0.03 . 423 . 62 PRO HG3 H 1.791 0.03 . 424 . 62 PRO HD2 H 3.729 0.03 . 425 . 62 PRO HD3 H 3.591 0.03 . 426 . 63 ARG CA C 53.073 0.5 . 427 . 63 ARG HA H 4.213 0.03 . 428 . 63 ARG CB C 28.224 0.5 . 429 . 63 ARG HB2 H 1.747 0.03 . 430 . 63 ARG CG C 24.6 0.5 . 431 . 63 ARG HG2 H 1.657 0.03 . 432 . 63 ARG HG3 H 1.576 0.03 . 433 . 63 ARG CD C 40.649 0.5 . 434 . 63 ARG HD2 H 3.119 0.03 . 435 . 64 ALA CA C 49.967 0.5 . 436 . 64 ALA HA H 4.266 0.03 . 437 . 64 ALA HB H 1.29 0.03 . 438 . 64 ALA CB C 16.317 0.5 . 439 . 65 GLU CA C 54.109 0.5 . 440 . 65 GLU HA H 4.197 0.03 . 441 . 65 GLU CB C 27.706 0.5 . 442 . 65 GLU HB2 H 1.777 0.03 . 443 . 65 GLU CG C 32.883 0.5 . 444 . 65 GLU HG2 H 2.156 0.03 . 445 . 66 GLU CA C 55.144 0.5 . 446 . 66 GLU HA H 4.188 0.03 . 447 . 66 GLU CB C 28.224 0.5 . 448 . 66 GLU HB2 H 1.682 0.03 . 449 . 66 GLU HG2 H 3.075 0.03 . stop_ save_ save_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'AIRE1-PHD1 monomer' _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 . 2 ALA HA H 4.274 0.03 . 2 . 2 ALA HB H 1.284 0.03 . 3 . 3 MET N N 119.83 0.5 . 4 . 3 MET H H 8.431 0.03 . 5 . 3 MET HA H 4.408 0.03 . 6 . 3 MET HB2 H 1.968 0.03 . 7 . 3 MET HG2 H 2.491 0.03 . 8 . 4 ALA N N 125.776 0.5 . 9 . 4 ALA H H 8.32 0.03 . 10 . 4 ALA HA H 4.234 0.03 . 11 . 4 ALA HB H 1.298 0.03 . 12 . 5 GLN N N 119.94 0.5 . 13 . 5 GLN H H 8.289 0.03 . 14 . 5 GLN HA H 4.261 0.03 . 15 . 5 GLN HB2 H 1.915 0.03 . 16 . 5 GLN HG2 H 2.236 0.03 . 17 . 6 LYS N N 123.133 0.5 . 18 . 6 LYS H H 8.37 0.03 . 19 . 6 LYS HA H 4.247 0.03 . 20 . 6 LYS HB2 H 1.727 0.03 . 21 . 6 LYS HG2 H 1.325 0.03 . 22 . 6 LYS HD2 H 1.646 0.03 . 23 . 6 LYS HE2 H 2.92 0.03 . 24 . 7 ASN N N 119.28 0.5 . 25 . 7 ASN H H 8.251 0.03 . 26 . 7 ASN HA H 4.877 0.03 . 27 . 7 ASN HB2 H 2.665 0.03 . 28 . 7 ASN HB3 H 2.545 0.03 . 29 . 8 GLU N N 120.161 0.5 . 30 . 8 GLU H H 8.742 0.03 . 31 . 8 GLU HA H 4.046 0.03 . 32 . 8 GLU HB2 H 1.995 0.03 . 33 . 8 GLU HG2 H 2.223 0.03 . 34 . 9 ASP N N 118.179 0.5 . 35 . 9 ASP H H 8.052 0.03 . 36 . 9 ASP HA H 4.421 0.03 . 37 . 9 ASP HB2 H 2.464 0.03 . 38 . 10 GLU N N 116.527 0.5 . 39 . 10 GLU H H 7.184 0.03 . 40 . 10 GLU HA H 4.033 0.03 . 41 . 10 GLU HB2 H 1.432 0.03 . 42 . 10 GLU HG2 H 1.999 0.03 . 43 . 11 CYS N N 123.023 0.5 . 44 . 11 CYS H H 8.113 0.03 . 45 . 11 CYS HA H 3.925 0.03 . 46 . 11 CYS HB2 H 3.242 0.03 . 47 . 11 CYS HB3 H 1.968 0.03 . 48 . 12 ALA N N 132.382 0.5 . 49 . 12 ALA H H 9.003 0.03 . 50 . 12 ALA HA H 3.952 0.03 . 51 . 12 ALA HB H 1.15 0.03 . 52 . 13 VAL N N 119.83 0.5 . 53 . 13 VAL H H 8.998 0.03 . 54 . 13 VAL HA H 4.006 0.03 . 55 . 13 VAL HB H 2.263 0.03 . 56 . 13 VAL HG1 H 1.043 0.03 . 57 . 13 VAL HG2 H 1.231 0.03 . 58 . 14 CYS N N 117.628 0.5 . 59 . 14 CYS H H 8.011 0.03 . 60 . 14 CYS HA H 4.85 0.03 . 61 . 14 CYS HB2 H 3.269 0.03 . 62 . 14 CYS HB3 H 2.853 0.03 . 63 . 15 ARG N N 116.858 0.5 . 64 . 15 ARG H H 7.954 0.03 . 65 . 15 ARG HA H 3.966 0.03 . 66 . 15 ARG HB2 H 2.049 0.03 . 67 . 15 ARG HG2 H 1.512 0.03 . 68 . 15 ARG HG3 H 1.325 0.03 . 69 . 15 ARG HD2 H 3.041 0.03 . 70 . 16 ASP N N 120.381 0.5 . 71 . 16 ASP H H 8.286 0.03 . 72 . 16 ASP HA H 5.172 0.03 . 73 . 16 ASP HB2 H 2.893 0.03 . 74 . 17 GLY N N 107.719 0.5 . 75 . 17 GLY H H 8.39 0.03 . 76 . 17 GLY HA2 H 4.368 0.03 . 77 . 17 GLY HA3 H 3.778 0.03 . 78 . 18 GLY N N 109.811 0.5 . 79 . 18 GLY H H 8.57 0.03 . 80 . 18 GLY HA2 H 4.475 0.03 . 81 . 18 GLY HA3 H 3.577 0.03 . 82 . 19 GLU N N 125.335 0.5 . 83 . 19 GLU H H 8.714 0.03 . 84 . 19 GLU HA H 4.167 0.03 . 85 . 19 GLU HB2 H 2.049 0.03 . 86 . 19 GLU HG2 H 2.145 0.03 . 87 . 20 LEU N N 125.886 0.5 . 88 . 20 LEU H H 8.03 0.03 . 89 . 20 LEU HA H 4.636 0.03 . 90 . 20 LEU HB2 H 1.311 0.03 . 91 . 20 LEU HB3 H 0.963 0.03 . 92 . 20 LEU HG H 1.097 0.03 . 93 . 20 LEU HD1 H 0.26 0.03 . 94 . 20 LEU HD2 H -0.26 0.03 . 95 . 21 ILE N N 120.381 0.5 . 96 . 21 ILE H H 9.243 0.03 . 97 . 21 ILE HA H 4.462 0.03 . 98 . 21 ILE HB H 1.352 0.03 . 99 . 21 ILE HG2 H 0.346 0.03 . 100 . 21 ILE HG12 H 1.124 0.03 . 101 . 21 ILE HG13 H 0.641 0.03 . 102 . 21 ILE HD1 H -0.212 0.03 . 103 . 22 CYS N N 123.023 0.5 . 104 . 22 CYS H H 8.519 0.03 . 105 . 22 CYS HA H 4.7 0.03 . 106 . 22 CYS HB2 H 2.928 0.03 . 107 . 22 CYS HB3 H 2.793 0.03 . 108 . 23 CYS N N 126.437 0.5 . 109 . 23 CYS H H 8.575 0.03 . 110 . 23 CYS HA H 4.645 0.03 . 111 . 23 CYS HB2 H 3.684 0.03 . 112 . 23 CYS HB3 H 2.853 0.03 . 113 . 24 ASP N N 126.547 0.5 . 114 . 24 ASP H H 8.84 0.03 . 115 . 24 ASP HA H 4.7 0.03 . 116 . 24 ASP HB2 H 2.732 0.03 . 117 . 24 ASP HB3 H 2.491 0.03 . 118 . 25 GLY N N 113.224 0.5 . 119 . 25 GLY H H 10.471 0.03 . 120 . 25 GLY HA2 H 4.22 0.03 . 121 . 25 GLY HA3 H 3.845 0.03 . 122 . 26 CYS N N 123.904 0.5 . 123 . 26 CYS H H 7.894 0.03 . 124 . 26 CYS HA H 4.91 0.03 . 125 . 26 CYS HB2 H 3.101 0.03 . 126 . 26 CYS HB3 H 2.609 0.03 . 127 . 27 PRO HA H 4.7 0.03 . 128 . 27 PRO HB2 H 2.317 0.03 . 129 . 27 PRO HB3 H 1.899 0.03 . 130 . 27 PRO HG2 H 1.861 0.03 . 131 . 27 PRO HD2 H 3.671 0.03 . 132 . 27 PRO HD3 H 3.443 0.03 . 133 . 28 ARG N N 120.381 0.5 . 134 . 28 ARG H H 8.657 0.03 . 135 . 28 ARG HA H 4.019 0.03 . 136 . 28 ARG HB2 H 1.965 0.03 . 137 . 28 ARG HB3 H 1.348 0.03 . 138 . 28 ARG HG2 H 1.948 0.03 . 139 . 28 ARG HG3 H 1.565 0.03 . 140 . 28 ARG HD2 H 3.403 0.03 . 141 . 28 ARG HD3 H 3.121 0.03 . 142 . 29 ALA N N 124.345 0.5 . 143 . 29 ALA H H 8.559 0.03 . 144 . 29 ALA HA H 5.336 0.03 . 145 . 29 ALA HB H 1.097 0.03 . 146 . 30 PHE N N 113.885 0.5 . 147 . 30 PHE H H 8.824 0.03 . 148 . 30 PHE HA H 5.588 0.03 . 149 . 30 PHE HB2 H 2.987 0.03 . 150 . 30 PHE HB3 H 2.272 0.03 . 151 . 30 PHE HZ H 7.282 0.03 . 152 . 30 PHE HD2 H 7.173 0.03 . 153 . 30 PHE HE2 H 7.259 0.03 . 154 . 31 HIS N N 121.152 0.5 . 155 . 31 HIS H H 8.594 0.03 . 156 . 31 HIS HA H 4.824 0.03 . 157 . 31 HIS HB2 H 3.625 0.03 . 158 . 31 HIS HB3 H 3.482 0.03 . 159 . 31 HIS ND1 N 111.13 0.5 . 160 . 31 HIS HD1 H 11.249 0.03 . 161 . 31 HIS HD2 H 7.3 0.03 . 162 . 31 HIS HE1 H 7.235 0.03 . 163 . 32 LEU N N 124.014 0.5 . 164 . 32 LEU H H 8.906 0.03 . 165 . 32 LEU HA H 3.724 0.03 . 166 . 32 LEU HB2 H 1.633 0.03 . 167 . 32 LEU HB3 H 1.484 0.03 . 168 . 32 LEU HG H 1.632 0.03 . 169 . 32 LEU HD1 H 0.564 0.03 . 170 . 32 LEU HD2 H 0.485 0.03 . 171 . 33 ALA N N 114.435 0.5 . 172 . 33 ALA H H 8.236 0.03 . 173 . 33 ALA HA H 4.243 0.03 . 174 . 33 ALA HB H 1.392 0.03 . 175 . 34 CYS N N 115.756 0.5 . 176 . 34 CYS H H 7.537 0.03 . 177 . 34 CYS HA H 4.301 0.03 . 178 . 34 CYS HB2 H 3.242 0.03 . 179 . 34 CYS HB3 H 2.96 0.03 . 180 . 35 LEU N N 120.711 0.5 . 181 . 35 LEU H H 6.711 0.03 . 182 . 35 LEU HA H 4.019 0.03 . 183 . 35 LEU HB2 H 1.74 0.03 . 184 . 35 LEU HB3 H 1.325 0.03 . 185 . 35 LEU HG H 1.807 0.03 . 186 . 35 LEU HD1 H 0.614 0.03 . 187 . 35 LEU HD2 H 0.359 0.03 . 188 . 36 SER N N 113.554 0.5 . 189 . 36 SER H H 7.878 0.03 . 190 . 36 SER HA H 4.66 0.03 . 191 . 36 SER HB2 H 3.696 0.03 . 192 . 36 SER HB3 H 3.575 0.03 . 193 . 37 PRO HA H 5.012 0.03 . 194 . 37 PRO HB2 H 2.362 0.03 . 195 . 37 PRO HB3 H 1.984 0.03 . 196 . 37 PRO HG2 H 1.854 0.03 . 197 . 37 PRO HG3 H 1.77 0.03 . 198 . 37 PRO HD2 H 3.586 0.03 . 199 . 37 PRO HD3 H 3.408 0.03 . 200 . 38 PRO HA H 4.22 0.03 . 201 . 38 PRO HB2 H 2.223 0.03 . 202 . 38 PRO HB3 H 1.669 0.03 . 203 . 38 PRO HG2 H 1.66 0.03 . 204 . 38 PRO HD2 H 3.65 0.03 . 205 . 39 LEU N N 120.931 0.5 . 206 . 39 LEU H H 7.3 0.03 . 207 . 39 LEU HA H 4.515 0.03 . 208 . 39 LEU HB2 H 1.392 0.03 . 209 . 39 LEU HG H 1.62 0.03 . 210 . 39 LEU HD1 H 0.601 0.03 . 211 . 39 LEU HD2 H 0.762 0.03 . 212 . 40 ARG N N 118.619 0.5 . 213 . 40 ARG H H 8.605 0.03 . 214 . 40 ARG HA H 4.167 0.03 . 215 . 40 ARG HB2 H 1.78 0.03 . 216 . 40 ARG HG2 H 1.539 0.03 . 217 . 40 ARG HD2 H 3.094 0.03 . 218 . 41 GLU N N 115.316 0.5 . 219 . 41 GLU H H 7.263 0.03 . 220 . 41 GLU HA H 4.408 0.03 . 221 . 41 GLU HB2 H 1.727 0.03 . 222 . 41 GLU HG2 H 1.941 0.03 . 223 . 42 ILE N N 124.124 0.5 . 224 . 42 ILE H H 8.55 0.03 . 225 . 42 ILE HA H 3.821 0.03 . 226 . 42 ILE HB H 1.661 0.03 . 227 . 42 ILE HG2 H 0.841 0.03 . 228 . 42 ILE HG12 H 1.507 0.03 . 229 . 42 ILE HG13 H 0.956 0.03 . 230 . 42 ILE HD1 H 0.762 0.03 . 231 . 43 PRO HA H 4.421 0.03 . 232 . 43 PRO HB2 H 2.223 0.03 . 233 . 43 PRO HB3 H 1.888 0.03 . 234 . 43 PRO HG2 H 1.593 0.03 . 235 . 43 PRO HD2 H 3.563 0.03 . 236 . 43 PRO HD3 H 3.322 0.03 . 237 . 44 SER N N 116.527 0.5 . 238 . 44 SER H H 8.436 0.03 . 239 . 44 SER HA H 4.408 0.03 . 240 . 44 SER HB2 H 3.845 0.03 . 241 . 45 GLY N N 111.573 0.5 . 242 . 45 GLY H H 8.296 0.03 . 243 . 45 GLY HA2 H 3.966 0.03 . 244 . 46 THR N N 115.536 0.5 . 245 . 46 THR H H 8.12 0.03 . 246 . 46 THR HA H 4.006 0.03 . 247 . 46 THR HB H 3.724 0.03 . 248 . 46 THR HG2 H 1.124 0.03 . 249 . 47 TRP N N 129.079 0.5 . 250 . 47 TRP H H 8.913 0.03 . 251 . 47 TRP HA H 4.341 0.03 . 252 . 47 TRP HB2 H 3.135 0.03 . 253 . 47 TRP HB3 H 2.947 0.03 . 254 . 47 TRP NE1 N 128.308 0.5 . 255 . 47 TRP HD1 H 7.144 0.03 . 256 . 47 TRP HE3 H 7.279 0.03 . 257 . 47 TRP HE1 H 9.706 0.03 . 258 . 47 TRP HZ3 H 6.636 0.03 . 259 . 47 TRP HZ2 H 7.049 0.03 . 260 . 47 TRP HH2 H 6.209 0.03 . 261 . 48 ARG N N 124.234 0.5 . 262 . 48 ARG H H 6.68 0.03 . 263 . 48 ARG HA H 5.078 0.03 . 264 . 48 ARG HB2 H 1.217 0.03 . 265 . 48 ARG HG2 H 1.437 0.03 . 266 . 48 ARG HG3 H 1.27 0.03 . 267 . 48 ARG HD2 H 2.853 0.03 . 268 . 49 CYS N N 125.005 0.5 . 269 . 49 CYS H H 9.204 0.03 . 270 . 49 CYS HA H 3.657 0.03 . 271 . 49 CYS HB2 H 3.161 0.03 . 272 . 49 CYS HB3 H 2.625 0.03 . 273 . 50 SER N N 112.013 0.5 . 274 . 50 SER H H 8.192 0.03 . 275 . 50 SER HA H 3.939 0.03 . 276 . 50 SER HB2 H 3.832 0.03 . 277 . 51 SER N N 119.28 0.5 . 278 . 51 SER H H 8.178 0.03 . 279 . 51 SER HA H 4.262 0.03 . 280 . 51 SER HB2 H 3.898 0.03 . 281 . 52 CYS N N 126.106 0.5 . 282 . 52 CYS H H 8.365 0.03 . 283 . 52 CYS HA H 3.844 0.03 . 284 . 52 CYS HB2 H 2.67 0.03 . 285 . 53 LEU N N 120.051 0.5 . 286 . 53 LEU H H 8.033 0.03 . 287 . 53 LEU HA H 3.951 0.03 . 288 . 53 LEU HB2 H 1.455 0.03 . 289 . 53 LEU HG H 1.334 0.03 . 290 . 53 LEU HD2 H 0.605 0.03 . 291 . 54 GLN N N 118.509 0.5 . 292 . 54 GLN H H 7.626 0.03 . 293 . 54 GLN HA H 4.086 0.03 . 294 . 54 GLN HB2 H 2.022 0.03 . 295 . 54 GLN HG2 H 2.346 0.03 . 296 . 55 ALA N N 122.693 0.5 . 297 . 55 ALA H H 7.679 0.03 . 298 . 55 ALA HA H 4.248 0.03 . 299 . 55 ALA HB H 1.361 0.03 . 300 . 56 THR N N 112.894 0.5 . 301 . 56 THR H H 7.839 0.03 . 302 . 56 THR HA H 4.086 0.03 . 303 . 56 THR HB H 4.03 0.03 . 304 . 56 THR HG2 H 1.145 0.03 . 305 . 57 VAL N N 122.913 0.5 . 306 . 57 VAL H H 7.975 0.03 . 307 . 57 VAL HA H 3.992 0.03 . 308 . 57 VAL HB H 1.982 0.03 . 309 . 57 VAL HG2 H 0.835 0.03 . 310 . 58 GLN N N 124.345 0.5 . 311 . 58 GLN H H 8.334 0.03 . 312 . 58 GLN HA H 4.221 0.03 . 313 . 58 GLN HB2 H 1.901 0.03 . 314 . 58 GLN HG2 H 2.225 0.03 . 315 . 59 GLU N N 123.361 0.5 . 316 . 59 GLU H H 8.394 0.03 . 317 . 59 GLU HA H 4.208 0.03 . 318 . 59 GLU HB2 H 1.901 0.03 . 319 . 59 GLU HG2 H 2.117 0.03 . 320 . 60 VAL N N 122.142 0.5 . 321 . 60 VAL H H 8.217 0.03 . 322 . 60 VAL HA H 3.992 0.03 . 323 . 60 VAL HB H 1.955 0.03 . 324 . 60 VAL HG2 H 0.821 0.03 . 325 . 61 GLN N N 125.776 0.5 . 326 . 61 GLN H H 8.427 0.03 . 327 . 61 GLN HA H 4.537 0.03 . 328 . 61 GLN HB2 H 2.012 0.03 . 329 . 61 GLN HB3 H 1.853 0.03 . 330 . 61 GLN HG2 H 2.31 0.03 . 331 . 62 PRO HA H 4.316 0.03 . 332 . 62 PRO HB2 H 2.211 0.03 . 333 . 62 PRO HG2 H 1.931 0.03 . 334 . 62 PRO HG3 H 1.791 0.03 . 335 . 62 PRO HD2 H 3.709 0.03 . 336 . 62 PRO HD3 H 3.574 0.03 . 337 . 63 ARG N N 122.142 0.5 . 338 . 63 ARG H H 8.404 0.03 . 339 . 63 ARG HA H 4.208 0.03 . 340 . 63 ARG HB2 H 1.712 0.03 . 341 . 63 ARG HG2 H 1.657 0.03 . 342 . 63 ARG HG3 H 1.576 0.03 . 343 . 63 ARG HD2 H 3.102 0.03 . 344 . 64 ALA N N 126.547 0.5 . 345 . 64 ALA H H 8.411 0.03 . 346 . 64 ALA HA H 4.235 0.03 . 347 . 64 ALA HB H 1.28 0.03 . 348 . 65 GLU N N 120.821 0.5 . 349 . 65 GLU H H 8.373 0.03 . 350 . 65 GLU HA H 4.181 0.03 . 351 . 65 GLU HB2 H 1.874 0.03 . 352 . 65 GLU HG2 H 2.157 0.03 . 353 . 66 GLU N N 126.987 0.5 . 354 . 66 GLU H H 7.941 0.03 . 355 . 66 GLU HA H 4.188 0.03 . 356 . 66 GLU HB2 H 1.682 0.03 . stop_ save_ save_residual_dipolar_couplings_set_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_1 stop_ _Details . _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H . _Text_data_format . _Text_data . loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error 1DHN 7 ASN H 7 ASN N -3.19 ? ? . . . 1DHN 8 GLU H 8 GLU N -5.8 ? ? . . . 1DHN 9 ASP H 9 ASP N 6.37 ? ? . . . 1DHN 10 GLU H 10 GLU N -16.69 ? ? . . . 1DHN 11 CYS H 11 CYS N -19.17 ? ? . . . 1DHN 12 ALA H 12 ALA N 2.83 ? ? . . . 1DHN 13 VAL H 13 VAL N 0.76 ? ? . . . 1DHN 14 CYS H 14 CYS N 4.65 ? ? . . . 1DHN 15 ARG H 15 ARG N -15.89 ? ? . . . 1DHN 17 GLY H 17 GLY N -16.74 ? ? . . . 1DHN 18 GLY H 18 GLY N 15.17 ? ? . . . 1DHN 19 GLU H 19 GLU N 7.67 ? ? . . . 1DHN 20 LEU H 20 LEU N 11.55 ? ? . . . 1DHN 21 ILE H 21 ILE N 7.94 ? ? . . . 1DHN 22 CYS H 22 CYS N 6.79 ? ? . . . 1DHN 23 CYS H 23 CYS N 1.08 ? ? . . . 1DHN 24 ASP H 24 ASP N 14.31 ? ? . . . 1DHN 25 GLY H 25 GLY N -9.58 ? ? . . . 1DHN 26 CYS H 26 CYS N -2.68 ? ? . . . 1DHN 28 ARG H 28 ARG N -19.25 ? ? . . . 1DHN 29 ALA H 29 ALA N -4.31 ? ? . . . 1DHN 30 PHE H 30 PHE N 5.06 ? ? . . . 1DHN 31 HIS H 31 HIS N 3.51 ? ? . . . 1DHN 32 LEU H 32 LEU N -6.42 ? ? . . . 1DHN 33 ALA H 33 ALA N -10.18 ? ? . . . 1DHN 34 CYS H 34 CYS N 10.99 ? ? . . . 1DHN 35 LEU H 35 LEU N -2.68 ? ? . . . 1DHN 36 SER H 36 SER N 4.45 ? ? . . . 1DHN 39 LEU H 39 LEU N 3.22 ? ? . . . 1DHN 40 ARG H 40 ARG N -13.58 ? ? . . . 1DHN 41 GLU H 41 GLU N -17.12 ? ? . . . 1DHN 42 ILE H 42 ILE N -14.87 ? ? . . . 1DHN 46 THR H 46 THR N -5.61 ? ? . . . 1DHN 47 TRP H 47 TRP N 4.84 ? ? . . . 1DHN 48 ARG H 48 ARG N 13.15 ? ? . . . 1DHN 49 CYS H 49 CYS N 16.36 ? ? . . . 1DHN 50 SER H 50 SER N -17.43 ? ? . . . 1DHN 51 SER H 51 SER N -18.78 ? ? . . . 1DHN 52 CYS H 52 CYS N -19.68 ? ? . . . 1DHN 53 LEU H 53 LEU N -14.95 ? ? . . . 1DHN 54 GLN H 54 GLN N -11.95 ? ? . . . 1DHN 55 ALA H 55 ALA N -9.26 ? ? . . . stop_ save_