data_25632 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Tom1 negatively modulates binding of Tollip to phosphatidylinositol 3-phosphate via a coupled folding and binding mechanism ; _BMRB_accession_number 25632 _BMRB_flat_file_name bmr25632.str _Entry_type original _Submission_date 2015-05-19 _Accession_date 2015-05-19 _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 Xiao Shuyan . . 2 Armstrong Geoffrey . . 3 Capelluto Daniel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 236 "13C chemical shifts" 135 "15N chemical shifts" 46 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-19 update BMRB 'update entry citation' 2015-09-14 original author 'original release' stop_ _Original_release_date 2015-09-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Tom1 Modulates Binding of Tollip to Phosphatidylinositol 3-Phosphate via a Coupled Folding and Binding Mechanism ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26320582 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xiao Shuyan . . 2 Brannon Mary K. . 3 Zhao Xiaolin . . 4 Fread Kristen I. . 5 Ellena Jeffrey F. . 6 Bushweller John H. . 7 Finkielstein Carla V. . 8 Armstrong Geoffrey S. . 9 Capelluto Daniel G.S. . stop_ _Journal_abbreviation Structure _Journal_volume 23 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1910 _Page_last 1920 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TBD_1-22 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 2424.767 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 58 _Mol_residue_sequence ; GPLGSMATTVSTQRGPVYIG ELPQDFLRITPTQQQRQVQL DAQAAQQLQYGGAVGTVG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 GLY 2 -3 PRO 3 -2 LEU 4 -1 GLY 5 0 SER 6 1 MET 7 2 ALA 8 3 THR 9 4 THR 10 5 VAL 11 6 SER 12 7 THR 13 8 GLN 14 9 ARG 15 10 GLY 16 11 PRO 17 12 VAL 18 13 TYR 19 14 ILE 20 15 GLY 21 16 GLU 22 17 LEU 23 18 PRO 24 19 GLN 25 20 ASP 26 21 PHE 27 22 LEU 28 23 ARG 29 24 ILE 30 25 THR 31 26 PRO 32 27 THR 33 28 GLN 34 29 GLN 35 30 GLN 36 31 ARG 37 32 GLN 38 33 VAL 39 34 GLN 40 35 LEU 41 36 ASP 42 37 ALA 43 38 GLN 44 39 ALA 45 40 ALA 46 41 GLN 47 42 GLN 48 43 LEU 49 44 GLN 50 45 TYR 51 46 GLY 52 47 GLY 53 48 ALA 54 49 VAL 55 50 GLY 56 51 THR 57 52 VAL 58 53 GLY 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 $entity 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 $entity 'recombinant technology' . Escherichia coli . PGEX-6P-1 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 $entity 0.9 mM 0.8 1.0 '[U-99% 13C; U-99% 15N]' GAT 1.1 mM 1.0 1.2 'natural abundance' DSS 50 uM . . 'natural abundance' TRIS 20 mM . . [U-2H] 'potassium chloride' 50 mM . . 'natural abundance' DTT 1 mM . . [U-2H] 'sodium azide' 1 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ROSETTA _Saveframe_category software _Name ROSETTA _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . 'Cornilescu, Delaglio and Bax' . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . Goddard . . ROSETTA . . stop_ loop_ _Task 'data analysis' processing 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model DD2 _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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 'ionic strength' 70 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' 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 entity _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 6 MET H H 8.263 0.003 . 2 1 6 MET HA H 4.440 0.003 . 3 1 6 MET HB2 H 2.013 0.001 . 4 1 6 MET HB3 H 2.013 0.001 . 5 1 6 MET HG2 H 2.673 0.002 . 6 1 6 MET HG3 H 2.586 0.002 . 7 1 6 MET C C 173.440 0.031 . 8 1 6 MET CA C 52.547 0.064 . 9 1 6 MET CB C 29.604 0.000 . 10 1 6 MET N N 122.393 0.060 . 11 2 7 ALA H H 8.763 0.004 . 12 2 7 ALA HA H 4.125 0.000 . 13 2 7 ALA C C 173.517 0.072 . 14 2 7 ALA CA C 49.733 0.094 . 15 2 7 ALA CB C 14.252 0.035 . 16 2 7 ALA N N 125.131 0.085 . 17 3 8 THR H H 7.533 0.006 . 18 3 8 THR HA H 4.518 0.001 . 19 3 8 THR HG2 H 1.106 0.005 . 20 3 8 THR C C 169.880 0.000 . 21 3 8 THR CA C 57.255 0.034 . 22 3 8 THR CB C 68.760 0.176 . 23 3 8 THR N N 112.892 0.091 . 24 4 9 THR H H 8.107 0.008 . 25 4 9 THR HA H 5.257 0.006 . 26 4 9 THR HB H 4.046 0.003 . 27 4 9 THR HG2 H 1.192 0.004 . 28 4 9 THR C C 172.063 0.000 . 29 4 9 THR CA C 60.261 0.000 . 30 4 9 THR CB C 66.733 0.109 . 31 4 9 THR N N 118.818 0.061 . 32 5 10 VAL H H 9.496 0.005 . 33 5 10 VAL HA H 4.254 0.001 . 34 5 10 VAL HB H 1.834 0.002 . 35 5 10 VAL HG1 H 0.841 0.002 . 36 5 10 VAL HG2 H 0.841 0.002 . 37 5 10 VAL C C 172.368 0.000 . 38 5 10 VAL CA C 58.509 0.169 . 39 5 10 VAL CB C 32.279 0.141 . 40 5 10 VAL N N 129.690 0.044 . 41 6 11 SER H H 8.668 0.003 . 42 6 11 SER HA H 4.372 0.003 . 43 6 11 SER HB2 H 3.794 0.002 . 44 6 11 SER HB3 H 3.794 0.002 . 45 6 11 SER C C 171.570 0.000 . 46 6 11 SER CA C 56.089 0.065 . 47 6 11 SER CB C 60.592 0.014 . 48 6 11 SER N N 120.903 0.069 . 49 7 12 THR H H 7.407 0.003 . 50 7 12 THR HA H 4.934 0.001 . 51 7 12 THR HG2 H 1.278 0.006 . 52 7 12 THR CA C 57.538 0.000 . 53 7 12 THR CB C 69.909 0.000 . 54 7 12 THR N N 116.484 0.054 . 55 8 13 GLN HG2 H 2.436 0.000 . 56 8 13 GLN HG3 H 2.436 0.000 . 57 8 13 GLN C C 173.823 0.000 . 58 8 13 GLN CA C 55.613 0.000 . 59 8 13 GLN CB C 25.848 0.000 . 60 9 14 ARG H H 8.035 0.005 . 61 9 14 ARG HA H 4.535 0.000 . 62 9 14 ARG HB2 H 2.129 0.003 . 63 9 14 ARG HB3 H 2.129 0.003 . 64 9 14 ARG HG2 H 1.642 0.001 . 65 9 14 ARG HG3 H 1.558 0.003 . 66 9 14 ARG HD2 H 3.219 0.000 . 67 9 14 ARG HD3 H 2.937 0.000 . 68 9 14 ARG C C 171.934 0.000 . 69 9 14 ARG CA C 52.568 0.099 . 70 9 14 ARG CB C 28.330 0.112 . 71 9 14 ARG N N 116.473 0.048 . 72 10 15 GLY H H 7.351 0.004 . 73 10 15 GLY HA2 H 4.529 0.000 . 74 10 15 GLY HA3 H 3.908 0.000 . 75 10 15 GLY CA C 41.206 0.000 . 76 10 15 GLY N N 108.317 0.082 . 77 11 16 PRO HA H 5.126 0.004 . 78 11 16 PRO HD2 H 3.908 0.000 . 79 11 16 PRO HD3 H 3.598 0.002 . 80 11 16 PRO C C 174.645 0.000 . 81 12 17 VAL H H 8.845 0.007 . 82 12 17 VAL HA H 4.814 0.001 . 83 12 17 VAL HB H 2.125 0.000 . 84 12 17 VAL HG1 H 0.913 0.008 . 85 12 17 VAL HG2 H 0.821 0.010 . 86 12 17 VAL C C 170.232 0.000 . 87 12 17 VAL CA C 56.062 0.115 . 88 12 17 VAL CB C 32.332 0.147 . 89 12 17 VAL N N 113.268 0.064 . 90 13 18 TYR H H 9.297 0.002 . 91 13 18 TYR HA H 5.254 0.002 . 92 13 18 TYR HB2 H 2.697 0.006 . 93 13 18 TYR HB3 H 2.697 0.006 . 94 13 18 TYR C C 172.439 0.000 . 95 13 18 TYR CA C 53.806 0.000 . 96 13 18 TYR CB C 37.538 0.000 . 97 13 18 TYR N N 125.816 0.076 . 98 14 19 ILE H H 7.840 0.003 . 99 14 19 ILE HA H 4.889 0.003 . 100 14 19 ILE HB H 1.696 0.004 . 101 14 19 ILE HG12 H 1.497 0.004 . 102 14 19 ILE HG13 H 0.854 0.008 . 103 14 19 ILE HG2 H 0.725 0.015 . 104 14 19 ILE HD1 H 0.135 0.004 . 105 14 19 ILE C C 171.359 0.000 . 106 14 19 ILE CA C 56.400 0.000 . 107 14 19 ILE CB C 39.815 0.000 . 108 14 19 ILE N N 116.485 0.033 . 109 15 20 GLY H H 7.610 0.004 . 110 15 20 GLY HA2 H 4.129 0.007 . 111 15 20 GLY HA3 H 3.606 0.002 . 112 15 20 GLY C C 169.880 0.000 . 113 15 20 GLY CA C 40.526 0.028 . 114 15 20 GLY N N 110.867 0.050 . 115 16 21 GLU H H 8.160 0.000 . 116 16 21 GLU HA H 4.272 0.000 . 117 16 21 GLU HB2 H 1.862 0.002 . 118 16 21 GLU HB3 H 1.772 0.005 . 119 16 21 GLU HG2 H 2.163 0.007 . 120 16 21 GLU HG3 H 2.163 0.007 . 121 16 21 GLU C C 174.152 0.000 . 122 16 21 GLU CA C 53.759 0.000 . 123 16 21 GLU CB C 26.764 0.000 . 124 16 21 GLU N N 119.050 0.035 . 125 17 22 LEU H H 8.706 0.006 . 126 17 22 LEU HA H 4.069 0.000 . 127 17 22 LEU HB2 H 1.874 0.000 . 128 17 22 LEU HB3 H 1.874 0.000 . 129 17 22 LEU HG H 1.722 0.000 . 130 17 22 LEU HD1 H 0.755 0.003 . 131 17 22 LEU HD2 H 0.207 0.001 . 132 17 22 LEU CA C 50.139 0.000 . 133 17 22 LEU CB C 37.933 0.000 . 134 17 22 LEU N N 125.638 0.032 . 135 19 24 GLN HB2 H 2.115 0.008 . 136 19 24 GLN HB3 H 2.115 0.008 . 137 19 24 GLN HG2 H 2.534 0.013 . 138 19 24 GLN HG3 H 2.534 0.013 . 139 19 24 GLN C C 173.201 0.000 . 140 19 24 GLN CA C 56.494 0.000 . 141 19 24 GLN CB C 25.625 0.000 . 142 20 25 ASP H H 8.376 0.006 . 143 20 25 ASP HA H 4.472 0.003 . 144 20 25 ASP HB2 H 2.867 0.007 . 145 20 25 ASP HB3 H 2.867 0.007 . 146 20 25 ASP C C 172.967 0.000 . 147 20 25 ASP CA C 50.988 0.098 . 148 20 25 ASP CB C 38.162 0.046 . 149 20 25 ASP N N 112.321 0.032 . 150 21 26 PHE H H 7.228 0.004 . 151 21 26 PHE HA H 4.095 0.004 . 152 21 26 PHE HB2 H 2.986 0.003 . 153 21 26 PHE HB3 H 2.892 0.004 . 154 21 26 PHE C C 173.037 0.000 . 155 21 26 PHE CA C 57.791 0.076 . 156 21 26 PHE CB C 37.517 0.120 . 157 21 26 PHE N N 122.586 0.070 . 158 22 27 LEU H H 9.212 0.006 . 159 22 27 LEU HA H 3.402 0.001 . 160 22 27 LEU HB2 H 1.813 0.000 . 161 22 27 LEU HB3 H 1.813 0.000 . 162 22 27 LEU HG H 1.651 0.000 . 163 22 27 LEU HD1 H 1.002 0.002 . 164 22 27 LEU HD2 H 0.844 0.001 . 165 22 27 LEU HD2 H 0.719 0.001 . 166 22 27 LEU HD2 H 0.633 0.003 . 167 22 27 LEU C C 170.643 0.000 . 168 22 27 LEU CA C 53.372 0.000 . 169 22 27 LEU CB C 36.862 0.157 . 170 22 27 LEU N N 125.387 0.028 . 171 23 28 ARG H H 7.470 0.009 . 172 23 28 ARG HA H 4.611 0.001 . 173 23 28 ARG HB2 H 1.760 0.000 . 174 23 28 ARG HB3 H 1.760 0.000 . 175 23 28 ARG HG2 H 1.608 0.002 . 176 23 28 ARG HG3 H 1.608 0.002 . 177 23 28 ARG HD2 H 3.306 0.002 . 178 23 28 ARG HD3 H 3.062 0.001 . 179 23 28 ARG C C 173.225 0.000 . 180 23 28 ARG CA C 51.880 0.001 . 181 23 28 ARG CB C 31.029 0.064 . 182 23 28 ARG N N 114.125 0.013 . 183 24 29 ILE H H 8.885 0.006 . 184 24 29 ILE HA H 4.172 0.002 . 185 24 29 ILE HB H 1.772 0.002 . 186 24 29 ILE HG12 H 1.393 0.009 . 187 24 29 ILE HG13 H 1.239 0.004 . 188 24 29 ILE HG2 H 0.923 0.004 . 189 24 29 ILE HD1 H 0.782 0.003 . 190 24 29 ILE C C 173.741 0.000 . 191 24 29 ILE CA C 58.208 0.037 . 192 24 29 ILE CB C 35.697 0.034 . 193 24 29 ILE N N 120.895 0.055 . 194 25 30 THR H H 8.477 0.005 . 195 25 30 THR HA H 4.647 0.000 . 196 25 30 THR CA C 57.599 0.000 . 197 25 30 THR CB C 67.269 0.000 . 198 25 30 THR N N 123.198 0.036 . 199 26 31 PRO HA H 4.493 0.000 . 200 26 31 PRO HB2 H 2.314 0.000 . 201 26 31 PRO HB3 H 2.314 0.000 . 202 26 31 PRO HG2 H 2.044 0.004 . 203 26 31 PRO HG3 H 1.919 0.006 . 204 26 31 PRO HD2 H 3.899 0.001 . 205 26 31 PRO HD3 H 3.730 0.002 . 206 26 31 PRO C C 174.452 0.005 . 207 26 31 PRO CA C 60.456 0.087 . 208 26 31 PRO CB C 29.405 0.037 . 209 27 32 THR H H 8.335 0.004 . 210 27 32 THR HA H 4.263 0.000 . 211 27 32 THR HG2 H 1.239 0.002 . 212 27 32 THR C C 172.202 0.049 . 213 27 32 THR CA C 59.504 0.018 . 214 27 32 THR CB C 67.503 0.089 . 215 27 32 THR N N 115.094 0.067 . 216 28 33 GLN H H 8.630 0.007 . 217 28 33 GLN HA H 4.267 0.000 . 218 28 33 GLN HB2 H 2.087 0.000 . 219 28 33 GLN HB3 H 2.018 0.000 . 220 28 33 GLN HG2 H 2.375 0.000 . 221 28 33 GLN HG3 H 2.375 0.000 . 222 28 33 GLN C C 173.772 0.000 . 223 28 33 GLN CA C 53.766 0.000 . 224 28 33 GLN CB C 26.110 0.000 . 225 28 33 GLN N N 122.489 0.040 . 226 29 34 GLN HA H 4.256 0.000 . 227 29 34 GLN HB2 H 2.070 0.000 . 228 29 34 GLN HB3 H 1.993 0.000 . 229 29 34 GLN HG2 H 2.378 0.000 . 230 29 34 GLN HG3 H 2.378 0.000 . 231 29 34 GLN N N 121.081 0.000 . 232 30 35 GLN H H 8.438 0.000 . 233 31 36 ARG HB2 H 1.807 0.000 . 234 31 36 ARG HB3 H 1.807 0.000 . 235 31 36 ARG HG2 H 1.637 0.000 . 236 31 36 ARG HG3 H 1.637 0.000 . 237 32 37 GLN H H 8.388 0.003 . 238 32 37 GLN HA H 4.249 0.002 . 239 32 37 GLN HB2 H 2.063 0.000 . 240 32 37 GLN HB3 H 2.063 0.000 . 241 32 37 GLN HG2 H 2.374 0.001 . 242 32 37 GLN HG3 H 2.374 0.001 . 243 32 37 GLN C C 173.639 0.015 . 244 32 37 GLN CA C 53.771 0.035 . 245 32 37 GLN CB C 26.409 0.003 . 246 32 37 GLN N N 121.700 0.000 . 247 33 38 VAL H H 8.106 0.006 . 248 33 38 VAL HA H 4.034 0.002 . 249 33 38 VAL HB H 2.071 0.000 . 250 33 38 VAL HG1 H 0.950 0.007 . 251 33 38 VAL HG2 H 0.950 0.007 . 252 33 38 VAL C C 173.898 0.031 . 253 33 38 VAL CA C 60.799 0.089 . 254 33 38 VAL CB C 29.696 0.051 . 255 33 38 VAL N N 120.952 0.043 . 256 34 39 GLN H H 8.289 0.005 . 257 34 39 GLN HA H 4.309 0.005 . 258 34 39 GLN HB2 H 2.057 0.001 . 259 34 39 GLN HB3 H 2.057 0.001 . 260 34 39 GLN HG2 H 2.369 0.006 . 261 34 39 GLN HG3 H 2.369 0.006 . 262 34 39 GLN C C 173.739 0.026 . 263 34 39 GLN CA C 53.732 0.046 . 264 34 39 GLN CB C 26.372 0.068 . 265 34 39 GLN N N 123.254 0.036 . 266 35 40 LEU H H 8.317 0.005 . 267 35 40 LEU HA H 4.298 0.000 . 268 35 40 LEU HB2 H 1.673 0.008 . 269 35 40 LEU HB3 H 1.673 0.008 . 270 35 40 LEU HG H 1.564 0.000 . 271 35 40 LEU HD1 H 0.876 0.004 . 272 35 40 LEU HD2 H 0.876 0.004 . 273 35 40 LEU C C 175.147 0.051 . 274 35 40 LEU CA C 53.541 0.055 . 275 35 40 LEU CB C 39.603 0.072 . 276 35 40 LEU N N 123.751 0.037 . 277 36 41 ASP H H 8.401 0.004 . 278 36 41 ASP HA H 4.542 0.002 . 279 36 41 ASP HB2 H 2.694 0.005 . 280 36 41 ASP HB3 H 2.694 0.005 . 281 36 41 ASP C C 174.118 0.043 . 282 36 41 ASP CA C 52.137 0.068 . 283 36 41 ASP CB C 38.240 0.110 . 284 36 41 ASP N N 121.155 0.103 . 285 37 42 ALA H H 8.220 0.006 . 286 37 42 ALA HA H 4.223 0.000 . 287 37 42 ALA HB H 1.433 0.001 . 288 37 42 ALA C C 176.195 0.017 . 289 37 42 ALA CA C 51.291 0.168 . 290 37 42 ALA CB C 15.878 0.089 . 291 37 42 ALA N N 124.188 0.071 . 292 38 43 GLN H H 8.233 0.006 . 293 38 43 GLN HA H 4.215 0.000 . 294 38 43 GLN HB2 H 2.136 0.001 . 295 38 43 GLN HB3 H 2.072 0.006 . 296 38 43 GLN HG2 H 2.397 0.002 . 297 38 43 GLN HG3 H 2.397 0.002 . 298 38 43 GLN C C 174.283 0.050 . 299 38 43 GLN CA C 54.215 0.051 . 300 38 43 GLN CB C 26.131 0.018 . 301 38 43 GLN N N 118.170 0.022 . 302 39 44 ALA H H 8.092 0.004 . 303 39 44 ALA HA H 4.216 0.000 . 304 39 44 ALA HB H 1.438 0.000 . 305 39 44 ALA C C 175.898 0.046 . 306 39 44 ALA CA C 50.840 0.011 . 307 39 44 ALA CB C 15.836 0.163 . 308 39 44 ALA N N 123.959 0.059 . 309 40 45 ALA H H 8.131 0.010 . 310 40 45 ALA HA H 4.217 0.000 . 311 40 45 ALA HB H 1.426 0.000 . 312 40 45 ALA C C 175.945 0.041 . 313 40 45 ALA CA C 50.579 0.123 . 314 40 45 ALA CB C 15.831 0.093 . 315 40 45 ALA N N 121.646 0.080 . 316 41 46 GLN H H 8.085 0.003 . 317 41 46 GLN HA H 4.223 0.000 . 318 41 46 GLN HB2 H 2.131 0.000 . 319 41 46 GLN HB3 H 2.042 0.000 . 320 41 46 GLN HG2 H 2.403 0.000 . 321 41 46 GLN HG3 H 2.403 0.000 . 322 41 46 GLN C C 173.838 0.032 . 323 41 46 GLN CA C 53.970 0.000 . 324 41 46 GLN CB C 26.423 0.012 . 325 41 46 GLN N N 118.411 0.059 . 326 42 47 GLN H H 8.316 0.005 . 327 42 47 GLN HA H 4.245 0.000 . 328 42 47 GLN HB2 H 2.060 0.000 . 329 42 47 GLN HB3 H 2.060 0.000 . 330 42 47 GLN HG2 H 2.383 0.004 . 331 42 47 GLN HG3 H 2.383 0.004 . 332 42 47 GLN C C 173.794 0.045 . 333 42 47 GLN CA C 53.947 0.107 . 334 42 47 GLN CB C 26.278 0.130 . 335 42 47 GLN N N 121.337 0.041 . 336 43 48 LEU H H 8.086 0.003 . 337 43 48 LEU HA H 4.263 0.004 . 338 43 48 LEU HB2 H 1.630 0.000 . 339 43 48 LEU HB3 H 1.630 0.000 . 340 43 48 LEU HG H 1.505 0.000 . 341 43 48 LEU HD1 H 0.880 0.000 . 342 43 48 LEU HD2 H 0.880 0.000 . 343 43 48 LEU C C 174.838 0.026 . 344 43 48 LEU CA C 53.590 0.075 . 345 43 48 LEU CB C 39.488 0.162 . 346 43 48 LEU N N 122.334 0.042 . 347 44 49 GLN H H 8.171 0.007 . 348 44 49 GLN HA H 4.246 0.003 . 349 44 49 GLN HB2 H 2.119 0.000 . 350 44 49 GLN HB3 H 2.032 0.000 . 351 44 49 GLN HG2 H 2.395 0.000 . 352 44 49 GLN HG3 H 2.395 0.000 . 353 44 49 GLN C C 173.180 0.017 . 354 44 49 GLN CA C 53.568 0.054 . 355 44 49 GLN CB C 26.404 0.074 . 356 44 49 GLN N N 119.940 0.041 . 357 45 50 TYR H H 8.203 0.005 . 358 45 50 TYR HA H 4.590 0.004 . 359 45 50 TYR HB2 H 3.100 0.001 . 360 45 50 TYR HB3 H 2.957 0.006 . 361 45 50 TYR C C 173.852 0.019 . 362 45 50 TYR CA C 55.558 0.048 . 363 45 50 TYR CB C 36.075 0.108 . 364 45 50 TYR N N 120.726 0.027 . 365 46 51 GLY H H 8.330 0.005 . 366 46 51 GLY HA2 H 3.925 0.000 . 367 46 51 GLY HA3 H 3.925 0.000 . 368 46 51 GLY C C 171.915 0.005 . 369 46 51 GLY CA C 42.703 0.047 . 370 46 51 GLY N N 110.863 0.060 . 371 47 52 GLY H H 7.933 0.006 . 372 47 52 GLY HA2 H 3.920 0.001 . 373 47 52 GLY HA3 H 3.920 0.001 . 374 47 52 GLY C C 170.935 0.031 . 375 47 52 GLY CA C 42.527 0.160 . 376 47 52 GLY N N 108.305 0.067 . 377 48 53 ALA H H 8.168 0.004 . 378 48 53 ALA HA H 4.376 0.001 . 379 48 53 ALA HB H 1.372 0.001 . 380 48 53 ALA C C 175.204 0.019 . 381 48 53 ALA CA C 49.874 0.049 . 382 48 53 ALA CB C 16.353 0.091 . 383 48 53 ALA N N 123.644 0.029 . 384 49 54 VAL H H 8.160 0.004 . 385 49 54 VAL HA H 4.121 0.000 . 386 49 54 VAL HB H 2.077 0.000 . 387 49 54 VAL HG1 H 0.945 0.000 . 388 49 54 VAL HG2 H 0.945 0.000 . 389 49 54 VAL C C 174.043 0.051 . 390 49 54 VAL CA C 59.941 0.029 . 391 49 54 VAL CB C 29.831 0.087 . 392 49 54 VAL N N 119.466 0.074 . 393 50 55 GLY H H 8.463 0.004 . 394 50 55 GLY HA2 H 4.109 0.000 . 395 50 55 GLY HA3 H 3.994 0.000 . 396 50 55 GLY C C 171.479 0.028 . 397 50 55 GLY CA C 42.397 0.084 . 398 50 55 GLY N N 112.457 0.033 . 399 51 56 THR H H 8.065 0.005 . 400 51 56 THR HA H 4.381 0.000 . 401 51 56 THR C C 171.816 0.039 . 402 51 56 THR CA C 59.270 0.065 . 403 51 56 THR CB C 67.527 0.072 . 404 51 56 THR N N 114.123 0.058 . 405 52 57 VAL H H 8.228 0.007 . 406 52 57 VAL HA H 4.197 0.006 . 407 52 57 VAL HB H 2.089 0.000 . 408 52 57 VAL C C 172.871 0.033 . 409 52 57 VAL CA C 59.596 0.117 . 410 52 57 VAL CB C 30.058 0.058 . 411 52 57 VAL N N 122.518 0.075 . 412 53 58 GLY H H 8.052 0.006 . 413 53 58 GLY HA2 H 3.776 0.000 . 414 53 58 GLY HA3 H 3.776 0.000 . 415 53 58 GLY C C 176.184 0.000 . 416 53 58 GLY CA C 43.358 0.000 . 417 53 58 GLY N N 119.084 0.050 . stop_ save_