data_34081 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of TDP-43 (residues 1-102) ; _BMRB_accession_number 34081 _BMRB_flat_file_name bmr34081.str _Entry_type original _Submission_date 2016-12-22 _Accession_date 2016-12-22 _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 Mompean M. . . 2 Romano V. . . 3 Pantoja-Uceda D. . . 4 Stuani C. . . 5 Baralle F. E. . 6 Laurents D. V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 478 "15N chemical shifts" 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-15 update BMRB 'update entry citation' 2017-06-02 original author 'original release' stop_ _Original_release_date 2017-05-31 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Point mutations in transactive response DNA-binding protein 43 (TDP-43)'s N-terminal domain compromise its stability, dimerization and functions ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28566288 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mompean M. . . 2 Romano V. . . 3 Pantoja-Uceda D. . . 4 Stuani C. . . 5 Baralle F. E. . 6 Buratti E. . . 7 Laurents D. V. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 292 _Journal_issue 28 _Journal_ASTM JBCHA3 _Journal_ISSN 1083-351X _Journal_CSD 0071 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11992 _Page_last 12006 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TAR DNA-binding protein 43' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 12674.207 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; MAGSHHHHHHGSMSEYIRVT EDENDEPIEIPSEDDGTVLL STVTAQFPGACGLRYRNPVS QCMRGVRLVEGILHAPDAGW GNLVYVVNYPKDNKRKMDET DASSAVKVKRAVQK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 GLY 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 GLY 12 SER 13 MET 14 SER 15 GLU 16 TYR 17 ILE 18 ARG 19 VAL 20 THR 21 GLU 22 ASP 23 GLU 24 ASN 25 ASP 26 GLU 27 PRO 28 ILE 29 GLU 30 ILE 31 PRO 32 SER 33 GLU 34 ASP 35 ASP 36 GLY 37 THR 38 VAL 39 LEU 40 LEU 41 SER 42 THR 43 VAL 44 THR 45 ALA 46 GLN 47 PHE 48 PRO 49 GLY 50 ALA 51 CYS 52 GLY 53 LEU 54 ARG 55 TYR 56 ARG 57 ASN 58 PRO 59 VAL 60 SER 61 GLN 62 CYS 63 MET 64 ARG 65 GLY 66 VAL 67 ARG 68 LEU 69 VAL 70 GLU 71 GLY 72 ILE 73 LEU 74 HIS 75 ALA 76 PRO 77 ASP 78 ALA 79 GLY 80 TRP 81 GLY 82 ASN 83 LEU 84 VAL 85 TYR 86 VAL 87 VAL 88 ASN 89 TYR 90 PRO 91 LYS 92 ASP 93 ASN 94 LYS 95 ARG 96 LYS 97 MET 98 ASP 99 GLU 100 THR 101 ASP 102 ALA 103 SER 104 SER 105 ALA 106 VAL 107 LYS 108 VAL 109 LYS 110 ARG 111 ALA 112 VAL 113 GLN 114 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'TARDBP, TDP43' 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.35 mM 13C15N TDP-43(1-102), 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.35 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 3.9 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _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 DSS C 13 'methyl protons' ppm 0 external direct . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 external direct . . . 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 4 4 SER H H 8.179 0.001 1 2 4 4 SER HA H 4.328 0.000 1 3 4 4 SER HB2 H 3.933 0.003 2 4 4 4 SER HB3 H 3.702 0.000 2 5 10 10 HIS HA H 4.611 0.000 1 6 10 10 HIS HB2 H 3.119 0.003 2 7 11 11 GLY H H 8.553 0.003 1 8 11 11 GLY HA2 H 3.926 0.000 2 9 11 11 GLY HA3 H 3.864 0.000 2 10 12 12 SER H H 8.327 0.001 1 11 12 12 SER HA H 4.418 0.005 1 12 12 12 SER HB2 H 3.872 0.000 2 13 12 12 SER HB3 H 3.829 0.000 2 14 13 13 MET H H 8.389 0.001 1 15 13 13 MET HA H 4.496 0.005 1 16 13 13 MET HB2 H 2.096 0.001 2 17 13 13 MET HB3 H 1.973 0.000 2 18 13 13 MET HG2 H 2.553 0.001 2 19 13 13 MET HG3 H 2.553 0.001 2 20 14 14 SER H H 8.190 0.002 1 21 14 14 SER HB2 H 3.738 0.002 2 22 14 14 SER HB3 H 3.738 0.002 2 23 15 15 GLU H H 8.326 0.002 1 24 15 15 GLU HB2 H 1.921 0.000 2 25 15 15 GLU HB3 H 1.932 0.002 2 26 15 15 GLU HG2 H 2.014 0.001 2 27 15 15 GLU HG3 H 2.330 0.005 2 28 16 16 TYR H H 7.859 0.003 1 29 16 16 TYR HA H 5.041 0.001 1 30 16 16 TYR HB2 H 2.650 0.001 2 31 16 16 TYR HB3 H 2.570 0.003 2 32 16 16 TYR HD1 H 6.596 0.004 1 33 16 16 TYR HD2 H 6.596 0.004 1 34 17 17 ILE H H 8.869 0.002 1 35 17 17 ILE HA H 4.541 0.000 1 36 17 17 ILE HB H 1.382 0.003 1 37 17 17 ILE HG12 H 0.859 0.003 2 38 17 17 ILE HG13 H 0.083 0.002 2 39 17 17 ILE HG2 H -0.250 0.002 1 40 17 17 ILE HD1 H -0.526 0.002 1 41 18 18 ARG H H 8.639 0.006 1 42 18 18 ARG HA H 4.881 0.002 1 43 18 18 ARG HB2 H 2.194 0.005 2 44 18 18 ARG HB3 H 1.900 0.013 2 45 18 18 ARG HG2 H 1.443 0.004 2 46 18 18 ARG HG3 H 1.379 0.003 2 47 18 18 ARG HD2 H 3.133 0.005 2 48 18 18 ARG HD3 H 3.077 0.003 2 49 18 18 ARG HE H 7.041 0.003 1 50 19 19 VAL H H 8.927 0.002 1 51 19 19 VAL HA H 5.467 0.004 1 52 19 19 VAL HB H 1.739 0.003 1 53 19 19 VAL HG1 H 0.547 0.003 2 54 19 19 VAL HG2 H 0.748 0.003 2 55 20 20 THR H H 8.765 0.003 1 56 20 20 THR HA H 5.079 0.002 1 57 20 20 THR HB H 3.630 0.003 1 58 20 20 THR HG2 H 0.879 0.002 1 59 21 21 GLU H H 8.791 0.004 1 60 21 21 GLU HA H 4.191 0.005 1 61 21 21 GLU HB2 H 2.307 0.004 2 62 21 21 GLU HB3 H 2.067 0.004 2 63 21 21 GLU HG2 H 2.550 0.005 2 64 21 21 GLU HG3 H 2.446 0.001 2 65 22 22 ASP H H 7.905 0.003 1 66 22 22 ASP HA H 4.592 0.001 1 67 22 22 ASP HB2 H 2.633 0.000 2 68 22 22 ASP HB3 H 2.633 0.000 2 69 23 23 GLU H H 9.257 0.003 1 70 23 23 GLU HA H 3.887 0.003 1 71 23 23 GLU HB2 H 2.010 0.002 2 72 23 23 GLU HB3 H 1.919 0.003 2 73 23 23 GLU HG2 H 2.200 0.001 2 74 23 23 GLU HG3 H 2.200 0.001 2 75 24 24 ASN H H 8.819 0.002 1 76 24 24 ASN HB2 H 2.825 0.003 2 77 24 24 ASN HB3 H 2.643 0.006 2 78 24 24 ASN HD21 H 7.730 0.000 2 79 24 24 ASN HD22 H 6.873 0.001 2 80 25 25 ASP H H 8.022 0.001 1 81 25 25 ASP HA H 4.930 0.001 1 82 25 25 ASP HB2 H 2.882 0.004 2 83 25 25 ASP HB3 H 2.762 0.003 2 84 26 26 GLU H H 8.677 0.001 1 85 26 26 GLU HB2 H 2.003 0.002 2 86 26 26 GLU HB3 H 2.003 0.002 2 87 26 26 GLU HG2 H 2.473 0.001 2 88 26 26 GLU HG3 H 2.473 0.001 2 89 27 27 PRO HA H 4.719 0.000 1 90 27 27 PRO HB2 H 1.857 0.004 2 91 27 27 PRO HB3 H 1.947 0.002 2 92 27 27 PRO HD2 H 3.983 0.004 2 93 27 27 PRO HD3 H 3.667 0.003 2 94 28 28 ILE H H 9.229 0.003 1 95 28 28 ILE HA H 4.483 0.012 1 96 28 28 ILE HB H 1.921 0.002 1 97 28 28 ILE HG12 H 1.468 0.000 2 98 28 28 ILE HG13 H 1.342 0.004 2 99 28 28 ILE HG2 H 0.892 0.002 1 100 28 28 ILE HD1 H 0.734 0.001 1 101 29 29 GLU H H 8.203 0.003 1 102 29 29 GLU HA H 4.889 0.002 1 103 29 29 GLU HB2 H 1.700 0.001 2 104 29 29 GLU HB3 H 1.380 0.002 2 105 29 29 GLU HG2 H 2.096 0.000 2 106 29 29 GLU HG3 H 1.919 0.001 2 107 30 30 ILE H H 9.271 0.003 1 108 30 30 ILE HB H 1.782 0.005 1 109 30 30 ILE HG12 H 1.351 0.003 2 110 30 30 ILE HG13 H 1.198 0.022 2 111 30 30 ILE HD1 H 0.677 0.005 1 112 31 31 PRO HA H 4.383 0.004 1 113 31 31 PRO HB2 H 1.650 0.005 2 114 31 31 PRO HB3 H 2.339 0.001 2 115 31 31 PRO HG2 H 1.908 0.006 2 116 31 31 PRO HG3 H 2.067 0.010 2 117 31 31 PRO HD2 H 3.567 0.002 2 118 31 31 PRO HD3 H 3.702 0.005 2 119 32 32 SER H H 7.788 0.002 1 120 32 32 SER HA H 4.554 0.002 1 121 32 32 SER HB2 H 3.874 0.004 2 122 32 32 SER HB3 H 3.161 0.004 2 123 33 33 GLU H H 9.229 0.003 1 124 33 33 GLU HA H 4.309 0.004 1 125 33 33 GLU HB2 H 2.069 0.003 2 126 33 33 GLU HB3 H 2.069 0.003 2 127 33 33 GLU HG2 H 2.189 0.002 2 128 33 33 GLU HG3 H 2.189 0.002 2 129 34 34 ASP H H 9.038 0.002 1 130 34 34 ASP HA H 4.211 0.005 1 131 34 34 ASP HB2 H 2.660 0.001 2 132 34 34 ASP HB3 H 2.660 0.001 2 133 35 35 ASP H H 7.660 0.001 1 134 35 35 ASP HA H 4.488 0.000 1 135 35 35 ASP HB2 H 3.051 0.000 2 136 35 35 ASP HB3 H 2.544 0.000 2 137 36 36 GLY H H 8.209 0.001 1 138 36 36 GLY HA2 H 4.336 0.000 2 139 36 36 GLY HA3 H 3.888 0.000 2 140 37 37 THR H H 7.886 0.003 1 141 37 37 THR HB H 3.985 0.003 1 142 37 37 THR HG2 H 0.752 0.001 1 143 38 38 VAL H H 8.373 0.002 1 144 38 38 VAL HA H 4.357 0.002 1 145 38 38 VAL HB H 1.434 0.003 1 146 38 38 VAL HG1 H 0.083 0.002 2 147 38 38 VAL HG2 H 0.474 0.002 2 148 39 39 LEU H H 8.518 0.002 1 149 39 39 LEU HA H 4.489 0.004 1 150 39 39 LEU HB2 H 2.006 0.006 2 151 39 39 LEU HB3 H 1.666 0.005 2 152 39 39 LEU HG H 1.583 0.004 1 153 39 39 LEU HD1 H 0.773 0.003 2 154 39 39 LEU HD2 H 0.789 0.002 2 155 40 40 LEU H H 8.658 0.002 1 156 40 40 LEU HA H 3.948 0.005 1 157 40 40 LEU HB2 H 1.876 0.002 2 158 40 40 LEU HB3 H 1.059 0.002 2 159 40 40 LEU HG H 0.877 0.003 1 160 40 40 LEU HD1 H 0.614 0.004 2 161 40 40 LEU HD2 H 0.586 0.001 2 162 41 41 SER H H 8.732 0.002 1 163 41 41 SER HA H 4.363 0.007 1 164 41 41 SER HB2 H 3.882 0.004 2 165 41 41 SER HB3 H 3.759 0.003 2 166 42 42 THR H H 7.449 0.003 1 167 42 42 THR HA H 3.965 0.005 1 168 42 42 THR HB H 4.341 0.000 1 169 42 42 THR HG2 H 1.334 0.002 1 170 43 43 VAL H H 7.253 0.004 1 171 43 43 VAL HA H 3.578 0.004 1 172 43 43 VAL HB H 2.454 0.002 1 173 43 43 VAL HG1 H 0.791 0.003 2 174 43 43 VAL HG2 H 0.737 0.003 2 175 44 44 THR H H 9.174 0.003 1 176 44 44 THR HA H 4.177 0.007 1 177 44 44 THR HB H 4.377 0.009 1 178 44 44 THR HG2 H 1.315 0.002 1 179 45 45 ALA H H 7.282 0.002 1 180 45 45 ALA HA H 4.049 0.005 1 181 45 45 ALA HB H 1.448 0.001 1 182 46 46 GLN H H 6.833 0.002 1 183 46 46 GLN HA H 4.123 0.006 1 184 46 46 GLN HB2 H 1.625 0.003 2 185 46 46 GLN HB3 H 1.592 0.005 2 186 46 46 GLN HG2 H 2.545 0.007 2 187 46 46 GLN HG3 H 2.067 0.003 2 188 46 46 GLN HE21 H 6.761 0.003 2 189 46 46 GLN HE22 H 7.367 0.002 2 190 47 47 PHE H H 8.327 0.001 1 191 47 47 PHE HA H 4.945 0.003 1 192 47 47 PHE HB2 H 3.092 0.003 2 193 47 47 PHE HB3 H 2.980 0.005 2 194 47 47 PHE HD1 H 7.220 0.023 1 195 47 47 PHE HD2 H 7.220 0.023 1 196 47 47 PHE HE1 H 7.098 0.002 1 197 47 47 PHE HE2 H 7.098 0.002 1 198 47 47 PHE HZ H 7.248 0.001 1 199 48 48 PRO HA H 4.450 0.001 1 200 48 48 PRO HB2 H 2.276 0.041 2 201 48 48 PRO HB3 H 1.891 0.017 2 202 48 48 PRO HG2 H 1.959 0.001 2 203 48 48 PRO HG3 H 2.045 0.012 2 204 48 48 PRO HD2 H 3.653 0.006 2 205 48 48 PRO HD3 H 3.246 0.004 2 206 49 49 GLY H H 8.817 0.002 1 207 49 49 GLY HA2 H 4.437 0.000 2 208 49 49 GLY HA3 H 3.658 0.004 2 209 50 50 ALA H H 7.935 0.002 1 210 50 50 ALA HA H 3.978 0.005 1 211 50 50 ALA HB H 1.238 0.002 1 212 51 51 CYS H H 9.017 0.002 1 213 51 51 CYS HA H 4.955 0.003 1 214 51 51 CYS HB2 H 3.272 0.003 2 215 51 51 CYS HB3 H 2.520 0.003 2 216 52 52 GLY H H 7.379 0.027 1 217 52 52 GLY HA2 H 4.363 0.001 2 218 52 52 GLY HA3 H 3.631 0.001 2 219 53 53 LEU H H 8.962 0.001 1 220 53 53 LEU HA H 5.319 0.002 1 221 53 53 LEU HB2 H 1.617 0.007 2 222 53 53 LEU HB3 H 1.516 0.000 2 223 53 53 LEU HG H 1.389 0.009 1 224 53 53 LEU HD1 H 0.804 0.003 2 225 53 53 LEU HD2 H 0.541 0.003 2 226 54 54 ARG H H 9.492 0.004 1 227 54 54 ARG HA H 5.596 0.002 1 228 54 54 ARG HB2 H 1.727 0.003 2 229 54 54 ARG HG3 H 1.203 0.012 2 230 54 54 ARG HD2 H 2.839 0.003 2 231 54 54 ARG HD3 H 3.084 0.000 2 232 54 54 ARG HE H 6.957 0.003 1 233 55 55 TYR H H 8.959 0.002 1 234 55 55 TYR HA H 4.830 0.010 1 235 55 55 TYR HB2 H 2.993 0.004 2 236 55 55 TYR HB3 H 2.410 0.005 2 237 55 55 TYR HD1 H 6.788 0.001 1 238 55 55 TYR HD2 H 6.788 0.001 1 239 55 55 TYR HE1 H 6.559 0.009 1 240 55 55 TYR HE2 H 6.559 0.009 1 241 56 56 ARG H H 8.917 0.001 1 242 56 56 ARG HA H 4.265 0.000 1 243 56 56 ARG HB2 H 1.541 0.002 2 244 56 56 ARG HB3 H 1.541 0.002 2 245 56 56 ARG HG2 H 1.145 0.002 2 246 56 56 ARG HG3 H 1.145 0.002 2 247 56 56 ARG HD2 H 3.074 0.001 2 248 56 56 ARG HD3 H 3.074 0.001 2 249 56 56 ARG HE H 7.038 0.002 1 250 57 57 ASN H H 8.397 0.003 1 251 57 57 ASN HB2 H 3.128 0.005 2 252 57 57 ASN HB3 H 2.430 0.004 2 253 57 57 ASN HD21 H 7.648 0.003 2 254 57 57 ASN HD22 H 7.489 0.004 2 255 58 58 PRO HA H 4.286 0.004 1 256 58 58 PRO HB2 H 2.315 0.001 2 257 58 58 PRO HB3 H 2.007 0.004 2 258 58 58 PRO HG2 H 2.081 0.003 2 259 58 58 PRO HG3 H 2.081 0.003 2 260 58 58 PRO HD2 H 4.134 0.006 2 261 58 58 PRO HD3 H 3.925 0.008 2 262 59 59 VAL H H 7.951 0.002 1 263 59 59 VAL HA H 3.897 0.003 1 264 59 59 VAL HB H 2.147 0.001 1 265 59 59 VAL HG1 H 0.895 0.002 2 266 59 59 VAL HG2 H 0.958 0.001 2 267 60 60 SER H H 7.678 0.004 1 268 60 60 SER HA H 4.408 0.002 1 269 60 60 SER HB2 H 4.043 0.007 2 270 60 60 SER HB3 H 3.759 0.001 2 271 61 61 GLN H H 8.293 0.002 1 272 61 61 GLN HA H 3.854 0.005 1 273 61 61 GLN HB2 H 2.122 0.003 2 274 61 61 GLN HB3 H 2.122 0.003 2 275 61 61 GLN HG2 H 2.313 0.000 2 276 61 61 GLN HG3 H 2.313 0.000 2 277 61 61 GLN HE21 H 7.301 0.001 2 278 61 61 GLN HE22 H 6.694 0.002 2 279 62 62 CYS H H 7.653 0.005 1 280 62 62 CYS HA H 4.517 0.002 1 281 62 62 CYS HB2 H 2.812 0.001 2 282 62 62 CYS HB3 H 2.698 0.005 2 283 63 63 MET H H 8.725 0.003 1 284 63 63 MET HB2 H 2.533 0.003 2 285 63 63 MET HB3 H 2.420 0.002 2 286 63 63 MET HG2 H 2.010 0.003 2 287 63 63 MET HG3 H 1.923 0.002 2 288 64 64 ARG H H 9.001 0.003 1 289 64 64 ARG HA H 4.450 0.003 1 290 64 64 ARG HB2 H 1.452 0.000 2 291 64 64 ARG HB3 H 1.452 0.000 2 292 64 64 ARG HG2 H 0.971 0.001 2 293 64 64 ARG HG3 H 0.971 0.001 2 294 64 64 ARG HD2 H 3.102 0.000 2 295 64 64 ARG HD3 H 3.102 0.000 2 296 65 65 GLY H H 8.453 0.002 1 297 65 65 GLY HA2 H 3.693 0.002 2 298 65 65 GLY HA3 H 3.693 0.002 2 299 66 66 VAL H H 8.245 0.003 1 300 66 66 VAL HA H 4.183 0.009 1 301 66 66 VAL HB H 1.961 0.002 1 302 66 66 VAL HG1 H 1.176 0.004 2 303 66 66 VAL HG2 H 1.179 0.002 2 304 67 67 ARG H H 9.308 0.003 1 305 67 67 ARG HA H 4.026 0.005 1 306 67 67 ARG HB2 H 1.743 0.002 2 307 67 67 ARG HG2 H 1.592 0.003 2 308 67 67 ARG HG3 H 1.592 0.003 2 309 67 67 ARG HD2 H 2.989 0.000 2 310 67 67 ARG HD3 H 3.102 0.002 2 311 68 68 LEU H H 8.261 0.005 1 312 68 68 LEU HA H 5.185 0.012 1 313 68 68 LEU HB2 H 1.915 0.004 2 314 68 68 LEU HB3 H 1.438 0.005 2 315 68 68 LEU HG H 0.982 0.001 1 316 68 68 LEU HD1 H 0.694 0.001 2 317 68 68 LEU HD2 H 0.808 0.000 2 318 69 69 VAL H H 9.049 0.003 1 319 69 69 VAL HA H 4.316 0.007 1 320 69 69 VAL HB H 2.013 0.002 1 321 69 69 VAL HG1 H 0.935 0.001 2 322 69 69 VAL HG2 H 0.802 0.001 2 323 70 70 GLU H H 9.605 0.002 1 324 70 70 GLU HA H 3.887 0.004 1 325 70 70 GLU HB2 H 2.318 0.001 2 326 70 70 GLU HB3 H 2.009 0.001 2 327 70 70 GLU HG2 H 2.260 0.003 2 328 70 70 GLU HG3 H 2.344 0.008 2 329 71 71 GLY H H 8.374 0.002 1 330 71 71 GLY HA2 H 4.192 0.009 2 331 71 71 GLY HA3 H 3.522 0.008 2 332 72 72 ILE H H 8.129 0.001 1 333 72 72 ILE HA H 4.212 0.009 1 334 72 72 ILE HB H 2.154 0.002 1 335 72 72 ILE HG12 H 1.534 0.001 2 336 72 72 ILE HG13 H 1.039 0.002 2 337 72 72 ILE HG2 H 0.542 0.003 1 338 72 72 ILE HD1 H 0.812 0.003 1 339 73 73 LEU H H 9.330 0.004 1 340 73 73 LEU HA H 5.184 0.002 1 341 73 73 LEU HB2 H 2.208 0.007 2 342 73 73 LEU HB3 H 1.299 0.003 2 343 73 73 LEU HG H 1.521 0.004 1 344 73 73 LEU HD1 H 0.843 0.003 2 345 73 73 LEU HD2 H 0.584 0.003 2 346 74 74 HIS H H 8.520 0.003 1 347 74 74 HIS HA H 4.590 0.007 1 348 74 74 HIS HB2 H 2.983 0.004 2 349 74 74 HIS HB3 H 2.675 0.002 2 350 74 74 HIS HD2 H 7.095 0.001 1 351 75 75 ALA H H 8.406 0.002 1 352 75 75 ALA HA H 1.718 0.007 1 353 75 75 ALA HB H -0.057 0.002 1 354 76 76 PRO HA H 4.268 0.003 1 355 76 76 PRO HB2 H 1.578 0.005 2 356 76 76 PRO HB3 H 1.592 0.000 2 357 76 76 PRO HG2 H 1.788 0.011 2 358 76 76 PRO HG3 H 2.303 0.004 2 359 76 76 PRO HD2 H 2.917 0.003 2 360 76 76 PRO HD3 H 2.429 0.003 2 361 77 77 ASP H H 8.419 0.003 1 362 77 77 ASP HA H 4.074 0.004 1 363 77 77 ASP HB2 H 2.618 0.006 2 364 77 77 ASP HB3 H 2.495 0.002 2 365 78 78 ALA H H 8.026 0.003 1 366 78 78 ALA HA H 4.237 0.002 1 367 78 78 ALA HB H 1.367 0.001 1 368 79 79 GLY H H 7.882 0.001 1 369 79 79 GLY HA2 H 4.353 0.001 2 370 79 79 GLY HA3 H 3.340 0.004 2 371 80 80 TRP H H 8.377 0.001 1 372 80 80 TRP HA H 4.508 0.004 1 373 80 80 TRP HB2 H 3.264 0.005 2 374 80 80 TRP HB3 H 3.070 0.005 2 375 80 80 TRP HD1 H 7.169 0.001 1 376 80 80 TRP HE1 H 10.072 0.002 1 377 80 80 TRP HE3 H 7.030 0.002 1 378 80 80 TRP HZ2 H 6.950 0.002 1 379 80 80 TRP HZ3 H 5.998 0.006 1 380 80 80 TRP HH2 H 6.298 0.004 1 381 81 81 GLY H H 8.504 0.001 1 382 81 81 GLY HA2 H 3.850 0.001 2 383 81 81 GLY HA3 H 3.850 0.001 2 384 82 82 ASN H H 8.774 0.002 1 385 82 82 ASN HA H 5.052 0.000 1 386 82 82 ASN HB2 H 2.882 0.004 2 387 82 82 ASN HB3 H 2.715 0.004 2 388 82 82 ASN HD21 H 7.539 0.022 2 389 82 82 ASN HD22 H 6.820 0.007 2 390 83 83 LEU H H 6.874 0.002 1 391 83 83 LEU HA H 4.131 0.006 1 392 83 83 LEU HB2 H 1.439 0.004 2 393 83 83 LEU HB3 H 1.060 0.001 2 394 83 83 LEU HG H 1.652 0.000 1 395 83 83 LEU HD1 H 0.768 0.001 2 396 83 83 LEU HD2 H 0.864 0.001 2 397 84 84 VAL H H 7.819 0.001 1 398 84 84 VAL HA H 4.048 0.005 1 399 84 84 VAL HB H 1.800 0.002 1 400 84 84 VAL HG1 H 0.851 0.001 2 401 84 84 VAL HG2 H 0.724 0.001 2 402 85 85 TYR H H 8.868 0.001 1 403 85 85 TYR HA H 4.669 0.000 1 404 85 85 TYR HB2 H 2.948 0.007 2 405 85 85 TYR HB3 H 2.751 0.003 2 406 85 85 TYR HD1 H 7.048 0.002 1 407 85 85 TYR HD2 H 7.048 0.002 1 408 85 85 TYR HE1 H 6.763 0.003 1 409 85 85 TYR HE2 H 6.763 0.003 1 410 86 86 VAL H H 9.452 0.002 1 411 86 86 VAL HB H 1.602 0.003 1 412 86 86 VAL HG1 H 0.666 0.001 2 413 86 86 VAL HG2 H 0.816 0.002 2 414 87 87 VAL H H 7.868 0.003 1 415 87 87 VAL HA H 3.740 0.001 1 416 87 87 VAL HB H 1.346 0.001 1 417 87 87 VAL HG1 H 0.090 0.003 2 418 87 87 VAL HG2 H 0.098 0.001 2 419 88 88 ASN H H 7.767 0.003 1 420 88 88 ASN HB2 H 2.405 0.005 2 421 88 88 ASN HB3 H 2.027 0.003 2 422 88 88 ASN HD21 H 6.248 0.004 2 423 88 88 ASN HD22 H 7.128 0.001 2 424 89 89 TYR H H 8.025 0.000 1 425 89 89 TYR HA H 4.491 0.003 1 426 89 89 TYR HB2 H 2.540 0.037 2 427 89 89 TYR HB3 H 2.473 0.004 2 428 89 89 TYR HD1 H 6.975 0.003 1 429 89 89 TYR HD2 H 6.975 0.003 1 430 89 89 TYR HE1 H 6.764 0.002 1 431 89 89 TYR HE2 H 6.764 0.002 1 432 92 92 ASP H H 8.259 0.001 1 433 92 92 ASP HA H 4.537 0.001 1 434 92 92 ASP HB2 H 2.680 0.000 2 435 92 92 ASP HB3 H 2.680 0.000 2 436 93 93 ASN H H 8.124 0.001 1 437 93 93 ASN HA H 4.580 0.000 1 438 93 93 ASN HB2 H 2.748 0.002 2 439 93 93 ASN HB3 H 2.715 0.002 2 440 94 94 LYS H H 8.207 0.000 1 441 94 94 LYS N N 4.256 0.000 1 442 95 95 ARG H H 8.095 0.001 1 443 95 95 ARG HA H 4.197 0.005 1 444 95 95 ARG HB2 H 1.765 0.007 2 445 95 95 ARG HG2 H 1.685 0.001 2 446 95 95 ARG HG3 H 1.617 0.000 2 447 95 95 ARG HD2 H 3.267 0.000 2 448 95 95 ARG HD3 H 3.267 0.000 2 449 98 98 ASP H H 8.326 0.001 1 450 98 98 ASP HA H 4.568 0.000 1 451 98 98 ASP HB2 H 2.651 0.002 2 452 98 98 ASP HB3 H 2.651 0.002 2 453 100 100 THR H H 8.210 0.000 1 454 100 100 THR HG2 H 1.157 0.001 1 455 102 102 ALA H H 8.289 0.001 1 456 102 102 ALA HB H 1.369 0.000 1 457 104 104 SER H H 8.091 0.002 1 458 104 104 SER HA H 4.368 0.006 1 459 104 104 SER HB2 H 3.885 0.002 2 460 104 104 SER HB3 H 3.830 0.000 2 461 105 105 ALA H H 8.079 0.001 1 462 105 105 ALA HB H 1.345 0.001 1 463 106 106 VAL H H 8.206 0.003 1 464 106 106 VAL HB H 2.182 0.001 1 465 106 106 VAL HG1 H 0.893 0.002 2 466 106 106 VAL HG2 H 0.734 0.002 2 467 108 108 VAL H H 7.983 0.001 1 468 108 108 VAL HA H 4.005 0.001 1 469 108 108 VAL HB H 1.985 0.001 1 470 108 108 VAL HG1 H 0.882 0.000 2 471 109 109 LYS H H 8.325 0.003 1 472 109 109 LYS HD2 H 1.692 0.003 2 473 109 109 LYS HD3 H 1.692 0.003 2 474 111 111 ALA H H 8.337 0.001 1 475 111 111 ALA HB H 1.323 0.000 1 476 112 112 VAL H H 8.091 0.003 1 477 112 112 VAL HA H 4.277 0.003 1 478 112 112 VAL HB H 1.993 0.003 1 479 112 112 VAL HG1 H 0.885 0.005 2 stop_ save_