data_19339 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignment of the R8 domain of talin. ; _BMRB_accession_number 19339 _BMRB_flat_file_name bmr19339.str _Entry_type original _Submission_date 2013-07-05 _Accession_date 2013-07-05 _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 Goult Ben T. . 2 Zacharchenko Thomas . . 3 Bate Neil . . 4 Critchley David . . 5 Barsukov Igor . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 125 "13C chemical shifts" 392 "15N chemical shifts" 125 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-09-19 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 19139 'Backbone assignments of the R7 domain.' stop_ _Original_release_date 2013-07-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; LD Motif Recognition by Talin: Structure of the Talin-DLC1 Complex. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27265849 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zacharchenko Thomas . . 2 Qian Xiaolan . . 3 Goult Benjamin T. . 4 Jethwa Devina . . 5 Almeida Teresa B. . 6 Ballestrem Christoph . . 7 Critchley David R. . 8 Lowy Douglas R. . 9 Barsukov Igor L. . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (London, England : 1993)' _Journal_volume 24 _Journal_issue 7 _Journal_ISSN 1878-4186 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1130 _Page_last 1141 _Year 2016 _Details . loop_ _Keyword DLC1 actin integrin talin vinculin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name R8 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label R8 $R8 stop_ _System_molecular_weight 13970 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_R8 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common R8 _Molecular_mass 13970.6 _Mol_thiol_state 'all free' loop_ _Biological_function 'adhesion protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; GIDPFTQQGLVEPTQFARAN QAIQMACQSLGEPGCTQAQV LSAATIVAKHTSALCNSCRL ASARTANPTAKRQFVQSAKE VANSTANLVKTIKALDGDFT EENRAQCRAATAPLLEAVDN LSAFASNPEFSSV ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ILE 3 ASP 4 PRO 5 PHE 6 THR 7 GLN 8 GLN 9 GLY 10 LEU 11 VAL 12 GLU 13 PRO 14 THR 15 GLN 16 PHE 17 ALA 18 ARG 19 ALA 20 ASN 21 GLN 22 ALA 23 ILE 24 GLN 25 MET 26 ALA 27 CYS 28 GLN 29 SER 30 LEU 31 GLY 32 GLU 33 PRO 34 GLY 35 CYS 36 THR 37 GLN 38 ALA 39 GLN 40 VAL 41 LEU 42 SER 43 ALA 44 ALA 45 THR 46 ILE 47 VAL 48 ALA 49 LYS 50 HIS 51 THR 52 SER 53 ALA 54 LEU 55 CYS 56 ASN 57 SER 58 CYS 59 ARG 60 LEU 61 ALA 62 SER 63 ALA 64 ARG 65 THR 66 ALA 67 ASN 68 PRO 69 THR 70 ALA 71 LYS 72 ARG 73 GLN 74 PHE 75 VAL 76 GLN 77 SER 78 ALA 79 LYS 80 GLU 81 VAL 82 ALA 83 ASN 84 SER 85 THR 86 ALA 87 ASN 88 LEU 89 VAL 90 LYS 91 THR 92 ILE 93 LYS 94 ALA 95 LEU 96 ASP 97 GLY 98 ASP 99 PHE 100 THR 101 GLU 102 GLU 103 ASN 104 ARG 105 ALA 106 GLN 107 CYS 108 ARG 109 ALA 110 ALA 111 THR 112 ALA 113 PRO 114 LEU 115 LEU 116 GLU 117 ALA 118 VAL 119 ASP 120 ASN 121 LEU 122 SER 123 ALA 124 PHE 125 ALA 126 SER 127 ASN 128 PRO 129 GLU 130 PHE 131 SER 132 SER 133 VAL 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 $R8 'house mouse' 10090 Eukaryota Metazoa Mus musculus 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 $R8 'recombinant technology' . Escherichia coli BL21(DE3)* pET151-TOPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Doubly labelled R8' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $R8 0.8 mM '[U-100% 13C; U-100% 15N]' DTT 2 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version 2.2.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details 'with cryoprobe' 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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _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' 50 0.5 mM pH 6.5 0.1 pH pressure 1 . atm temperature 298 05 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 . 'separate tube (no insert) similar to the experimental sample tube' . 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' 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 R8 _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 2 ILE C C 177.351 0.200 1 2 2 2 ILE CA C 60.808 0.200 1 3 2 2 ILE CB C 38.964 0.200 1 4 3 3 ASP H H 8.413 0.002 1 5 3 3 ASP C C 178.093 0.200 1 6 3 3 ASP CA C 52.053 0.200 1 7 3 3 ASP CB C 41.383 0.200 1 8 3 3 ASP N N 126.477 0.009 1 9 4 4 PRO C C 175.962 0.200 1 10 4 4 PRO CA C 63.643 0.200 1 11 4 4 PRO CB C 31.948 0.200 1 12 5 5 PHE H H 8.208 0.001 1 13 5 5 PHE C C 176.483 0.001 1 14 5 5 PHE CA C 58.310 0.200 1 15 5 5 PHE CB C 38.802 0.015 1 16 5 5 PHE N N 118.286 0.026 1 17 6 6 THR H H 7.851 0.002 1 18 6 6 THR C C 178.181 0.004 1 19 6 6 THR CA C 62.479 0.200 1 20 6 6 THR CB C 69.846 0.200 1 21 6 6 THR N N 114.152 0.006 1 22 7 7 GLN H H 8.156 0.001 1 23 7 7 GLN C C 177.165 0.200 1 24 7 7 GLN CA C 56.211 0.200 1 25 7 7 GLN CB C 29.106 0.200 1 26 7 7 GLN N N 121.914 0.020 1 27 8 8 GLN H H 8.185 0.001 1 28 8 8 GLN C C 176.735 0.001 1 29 8 8 GLN CA C 56.092 0.039 1 30 8 8 GLN CB C 29.426 0.051 1 31 8 8 GLN N N 120.402 0.012 1 32 9 9 GLY H H 8.303 0.002 1 33 9 9 GLY C C 179.275 0.002 1 34 9 9 GLY CA C 45.337 0.020 1 35 9 9 GLY N N 109.451 0.013 1 36 10 10 LEU H H 7.956 0.001 1 37 10 10 LEU C C 176.031 0.006 1 38 10 10 LEU CA C 55.236 0.091 1 39 10 10 LEU CB C 42.682 0.004 1 40 10 10 LEU N N 120.937 0.004 1 41 11 11 VAL H H 8.045 0.001 1 42 11 11 VAL C C 177.785 0.002 1 43 11 11 VAL CA C 61.591 0.041 1 44 11 11 VAL CB C 32.966 0.025 1 45 11 11 VAL N N 119.658 0.022 1 46 12 12 GLU H H 8.369 0.010 1 47 12 12 GLU C C 177.792 0.200 1 48 12 12 GLU CA C 54.429 0.200 1 49 12 12 GLU CB C 29.837 0.200 1 50 12 12 GLU N N 126.618 0.040 1 51 13 13 PRO C C 174.820 0.200 1 52 13 13 PRO CA C 64.185 0.200 1 53 13 13 PRO CB C 32.041 0.012 1 54 14 14 THR H H 8.220 0.004 1 55 14 14 THR C C 176.966 0.003 1 56 14 14 THR CA C 63.354 0.063 1 57 14 14 THR CB C 69.684 0.042 1 58 14 14 THR N N 112.398 0.013 1 59 15 15 GLN H H 8.518 0.002 1 60 15 15 GLN C C 174.494 0.200 1 61 15 15 GLN CA C 58.316 0.200 1 62 15 15 GLN CB C 28.242 0.001 1 63 15 15 GLN N N 120.996 0.008 1 64 16 16 PHE H H 8.006 0.003 1 65 16 16 PHE C C 176.298 0.006 1 66 16 16 PHE CA C 61.397 0.200 1 67 16 16 PHE CB C 38.659 0.200 1 68 16 16 PHE N N 119.705 0.024 1 69 17 17 ALA H H 7.980 0.003 1 70 17 17 ALA C C 172.311 0.005 1 71 17 17 ALA CA C 55.248 0.086 1 72 17 17 ALA CB C 18.237 0.011 1 73 17 17 ALA N N 122.058 0.033 1 74 18 18 ARG H H 8.065 0.002 1 75 18 18 ARG C C 173.932 0.200 1 76 18 18 ARG CA C 59.105 0.200 1 77 18 18 ARG CB C 29.888 0.200 1 78 18 18 ARG N N 117.877 0.009 1 79 19 19 ALA H H 7.723 0.018 1 80 19 19 ALA C C 174.178 0.004 1 81 19 19 ALA CA C 54.719 0.200 1 82 19 19 ALA CB C 18.613 0.200 1 83 19 19 ALA N N 122.647 0.044 1 84 20 20 ASN H H 8.195 0.001 1 85 20 20 ASN C C 176.025 0.004 1 86 20 20 ASN CA C 56.354 0.044 1 87 20 20 ASN CB C 38.508 0.200 1 88 20 20 ASN N N 115.739 0.013 1 89 21 21 GLN H H 7.883 0.002 1 90 21 21 GLN C C 175.082 0.004 1 91 21 21 GLN CA C 59.005 0.200 1 92 21 21 GLN CB C 28.246 0.020 1 93 21 21 GLN N N 117.254 0.010 1 94 22 22 ALA H H 7.615 0.003 1 95 22 22 ALA C C 172.116 0.003 1 96 22 22 ALA CA C 55.196 0.200 1 97 22 22 ALA CB C 17.296 0.008 1 98 22 22 ALA N N 120.840 0.008 1 99 23 23 ILE H H 8.250 0.011 1 100 23 23 ILE C C 174.997 0.004 1 101 23 23 ILE CA C 66.279 0.200 1 102 23 23 ILE CB C 38.483 0.200 1 103 23 23 ILE N N 119.151 0.046 1 104 24 24 GLN H H 8.641 0.002 1 105 24 24 GLN C C 173.624 0.006 1 106 24 24 GLN CA C 60.038 0.095 1 107 24 24 GLN CB C 27.724 0.010 1 108 24 24 GLN N N 120.372 0.007 1 109 25 25 MET H H 8.175 0.004 1 110 25 25 MET C C 173.921 0.200 1 111 25 25 MET CA C 58.729 0.200 1 112 25 25 MET CB C 32.349 0.200 1 113 25 25 MET N N 117.938 0.004 1 114 26 26 ALA H H 8.063 0.002 1 115 26 26 ALA C C 172.621 0.200 1 116 26 26 ALA CA C 55.036 0.070 1 117 26 26 ALA CB C 18.532 0.051 1 118 26 26 ALA N N 122.927 0.017 1 119 27 27 CYS H H 8.393 0.003 1 120 27 27 CYS C C 175.676 0.003 1 121 27 27 CYS CA C 64.576 0.072 1 122 27 27 CYS CB C 27.313 0.019 1 123 27 27 CYS N N 114.575 0.006 1 124 28 28 GLN H H 8.156 0.002 1 125 28 28 GLN C C 174.010 0.001 1 126 28 28 GLN CA C 59.019 0.051 1 127 28 28 GLN CB C 27.933 0.056 1 128 28 28 GLN N N 120.966 0.021 1 129 29 29 SER H H 7.748 0.001 1 130 29 29 SER C C 177.154 0.200 1 131 29 29 SER CA C 61.383 0.024 1 132 29 29 SER CB C 63.030 0.011 1 133 29 29 SER N N 115.035 0.010 1 134 30 30 LEU H H 7.329 0.002 1 135 30 30 LEU C C 176.330 0.006 1 136 30 30 LEU CA C 56.966 0.200 1 137 30 30 LEU CB C 41.909 0.070 1 138 30 30 LEU N N 119.176 0.016 1 139 31 31 GLY H H 7.542 0.002 1 140 31 31 GLY C C 178.853 0.003 1 141 31 31 GLY CA C 44.961 0.025 1 142 31 31 GLY N N 103.882 0.014 1 143 32 32 GLU H H 7.212 0.002 1 144 32 32 GLU C C 177.574 0.200 1 145 32 32 GLU CA C 54.673 0.200 1 146 32 32 GLU CB C 29.492 0.200 1 147 32 32 GLU N N 122.641 0.010 1 148 33 33 PRO C C 175.165 0.200 1 149 33 33 PRO CA C 64.250 0.200 1 150 33 33 PRO CB C 31.639 0.200 1 151 34 34 GLY H H 8.591 0.002 1 152 34 34 GLY C C 178.432 0.011 1 153 34 34 GLY CA C 45.175 0.010 1 154 34 34 GLY N N 108.157 0.007 1 155 35 35 CYS H H 7.429 0.002 1 156 35 35 CYS C C 178.139 0.003 1 157 35 35 CYS CA C 58.930 0.200 1 158 35 35 CYS CB C 27.769 0.017 1 159 35 35 CYS N N 119.170 0.006 1 160 36 36 THR H H 8.277 0.001 1 161 36 36 THR C C 177.789 0.001 1 162 36 36 THR CA C 60.438 0.200 1 163 36 36 THR CB C 71.860 0.075 1 164 36 36 THR N N 115.177 0.007 1 165 37 37 GLN H H 8.776 0.002 1 166 37 37 GLN C C 175.198 0.004 1 167 37 37 GLN CA C 59.798 0.099 1 168 37 37 GLN CB C 27.749 0.029 1 169 37 37 GLN N N 121.239 0.008 1 170 38 38 ALA H H 8.239 0.003 1 171 38 38 ALA C C 172.082 0.002 1 172 38 38 ALA CA C 55.346 0.200 1 173 38 38 ALA CB C 18.050 0.032 1 174 38 38 ALA N N 119.633 0.014 1 175 39 39 GLN H H 7.613 0.002 1 176 39 39 GLN C C 173.707 0.005 1 177 39 39 GLN CA C 58.896 0.200 1 178 39 39 GLN CB C 28.906 0.023 1 179 39 39 GLN N N 118.683 0.009 1 180 40 40 VAL H H 8.070 0.002 1 181 40 40 VAL C C 175.553 0.002 1 182 40 40 VAL CA C 66.680 0.030 1 183 40 40 VAL CB C 31.206 0.027 1 184 40 40 VAL N N 121.872 0.012 1 185 41 41 LEU H H 8.050 0.004 1 186 41 41 LEU C C 172.473 0.007 1 187 41 41 LEU CA C 58.057 0.079 1 188 41 41 LEU CB C 40.982 0.011 1 189 41 41 LEU N N 119.529 0.031 1 190 42 42 SER H H 7.998 0.001 1 191 42 42 SER C C 175.955 0.200 1 192 42 42 SER CA C 61.530 0.060 1 193 42 42 SER CB C 62.530 0.007 1 194 42 42 SER N N 115.276 0.004 1 195 43 43 ALA H H 8.058 0.002 1 196 43 43 ALA C C 173.334 0.004 1 197 43 43 ALA CA C 55.303 0.056 1 198 43 43 ALA CB C 18.137 0.089 1 199 43 43 ALA N N 123.946 0.017 1 200 44 44 ALA H H 8.437 0.002 1 201 44 44 ALA C C 173.481 0.003 1 202 44 44 ALA CA C 55.565 0.061 1 203 44 44 ALA CB C 18.242 0.026 1 204 44 44 ALA N N 119.397 0.004 1 205 45 45 THR H H 7.817 0.002 1 206 45 45 THR C C 176.403 0.002 1 207 45 45 THR CA C 66.547 0.039 1 208 45 45 THR CB C 68.749 0.038 1 209 45 45 THR N N 114.840 0.008 1 210 46 46 ILE H H 7.649 0.002 1 211 46 46 ILE C C 174.516 0.006 1 212 46 46 ILE CA C 65.405 0.200 1 213 46 46 ILE CB C 38.051 0.006 1 214 46 46 ILE N N 123.940 0.014 1 215 47 47 VAL H H 8.394 0.004 1 216 47 47 VAL C C 174.491 0.002 1 217 47 47 VAL CA C 67.837 0.051 1 218 47 47 VAL CB C 31.629 0.047 1 219 47 47 VAL N N 118.681 0.014 1 220 48 48 ALA H H 8.267 0.001 1 221 48 48 ALA C C 173.564 0.005 1 222 48 48 ALA CA C 55.515 0.200 1 223 48 48 ALA CB C 17.898 0.034 1 224 48 48 ALA N N 122.221 0.011 1 225 49 49 LYS H H 7.804 0.004 1 226 49 49 LYS C C 173.235 0.003 1 227 49 49 LYS CA C 59.562 0.021 1 228 49 49 LYS CB C 32.234 0.023 1 229 49 49 LYS N N 119.126 0.007 1 230 50 50 HIS H H 7.879 0.002 1 231 50 50 HIS C C 173.926 0.009 1 232 50 50 HIS CA C 59.905 0.200 1 233 50 50 HIS CB C 31.688 0.044 1 234 50 50 HIS N N 117.238 0.016 1 235 51 51 THR H H 9.014 0.002 1 236 51 51 THR C C 175.428 0.011 1 237 51 51 THR CA C 66.359 0.200 1 238 51 51 THR CB C 68.318 0.028 1 239 51 51 THR N N 112.948 0.021 1 240 52 52 SER H H 7.939 0.002 1 241 52 52 SER C C 175.915 0.200 1 242 52 52 SER CA C 62.468 0.036 1 243 52 52 SER CB C 62.504 0.200 1 244 52 52 SER N N 119.277 0.020 1 245 53 53 ALA H H 7.243 0.002 1 246 53 53 ALA C C 172.500 0.005 1 247 53 53 ALA CA C 55.382 0.081 1 248 53 53 ALA CB C 18.005 0.013 1 249 53 53 ALA N N 123.862 0.008 1 250 54 54 LEU H H 8.225 0.006 1 251 54 54 LEU C C 173.116 0.002 1 252 54 54 LEU CA C 57.978 0.033 1 253 54 54 LEU CB C 42.579 0.018 1 254 54 54 LEU N N 119.583 0.019 1 255 55 55 CYS H H 8.642 0.002 1 256 55 55 CYS C C 175.874 0.003 1 257 55 55 CYS CA C 66.002 0.200 1 258 55 55 CYS CB C 26.282 0.044 1 259 55 55 CYS N N 118.632 0.010 1 260 56 56 ASN H H 8.066 0.002 1 261 56 56 ASN C C 175.332 0.001 1 262 56 56 ASN CA C 56.834 0.200 1 263 56 56 ASN CB C 38.136 0.013 1 264 56 56 ASN N N 119.358 0.045 1 265 57 57 SER H H 8.524 0.003 1 266 57 57 SER C C 176.243 0.200 1 267 57 57 SER CA C 63.168 0.200 1 268 57 57 SER CB C 62.563 0.200 1 269 57 57 SER N N 117.260 0.020 1 270 58 58 CYS H H 8.352 0.002 1 271 58 58 CYS C C 176.507 0.001 1 272 58 58 CYS CA C 64.952 0.200 1 273 58 58 CYS CB C 27.908 0.074 1 274 58 58 CYS N N 120.102 0.022 1 275 59 59 ARG H H 7.865 0.002 1 276 59 59 ARG C C 173.194 0.005 1 277 59 59 ARG CA C 60.008 0.048 1 278 59 59 ARG CB C 29.769 0.025 1 279 59 59 ARG N N 120.553 0.009 1 280 60 60 LEU H H 8.024 0.002 1 281 60 60 LEU C C 173.943 0.005 1 282 60 60 LEU CA C 57.806 0.200 1 283 60 60 LEU CB C 41.650 0.028 1 284 60 60 LEU N N 121.619 0.019 1 285 61 61 ALA H H 8.083 0.006 1 286 61 61 ALA C C 172.653 0.002 1 287 61 61 ALA CA C 55.169 0.200 1 288 61 61 ALA CB C 16.700 0.035 1 289 61 61 ALA N N 121.183 0.026 1 290 62 62 SER H H 7.938 0.001 1 291 62 62 SER C C 178.248 0.200 1 292 62 62 SER CA C 61.570 0.030 1 293 62 62 SER CB C 63.045 0.035 1 294 62 62 SER N N 111.628 0.007 1 295 63 63 ALA H H 7.186 0.002 1 296 63 63 ALA C C 174.274 0.200 1 297 63 63 ALA CA C 53.662 0.046 1 298 63 63 ALA CB C 18.762 0.005 1 299 63 63 ALA N N 120.703 0.007 1 300 64 64 ARG H H 7.392 0.002 1 301 64 64 ARG C C 176.580 0.001 1 302 64 64 ARG CA C 56.825 0.200 1 303 64 64 ARG CB C 31.636 0.035 1 304 64 64 ARG N N 115.473 0.006 1 305 65 65 THR H H 7.353 0.002 1 306 65 65 THR C C 180.641 0.004 1 307 65 65 THR CA C 61.292 0.058 1 308 65 65 THR CB C 69.372 0.023 1 309 65 65 THR N N 114.136 0.002 1 310 66 66 ALA H H 8.587 0.003 1 311 66 66 ALA C C 175.137 0.200 1 312 66 66 ALA CA C 51.841 0.031 1 313 66 66 ALA CB C 19.306 0.016 1 314 66 66 ALA N N 128.147 0.004 1 315 67 67 ASN H H 8.388 0.002 1 316 67 67 ASN C C 178.703 0.200 1 317 67 67 ASN CA C 51.564 0.200 1 318 67 67 ASN CB C 39.488 0.200 1 319 67 67 ASN N N 121.865 0.018 1 320 68 68 PRO C C 173.681 0.200 1 321 68 68 PRO CA C 65.243 0.200 1 322 68 68 PRO CB C 32.261 0.200 1 323 69 69 THR H H 7.792 0.002 1 324 69 69 THR C C 176.718 0.001 1 325 69 69 THR CA C 66.294 0.200 1 326 69 69 THR CB C 68.269 0.200 1 327 69 69 THR N N 115.686 0.024 1 328 70 70 ALA H H 7.546 0.002 1 329 70 70 ALA C C 174.527 0.001 1 330 70 70 ALA CA C 54.664 0.081 1 331 70 70 ALA CB C 18.307 0.042 1 332 70 70 ALA N N 125.437 0.007 1 333 71 71 LYS H H 8.387 0.005 1 334 71 71 LYS C C 174.307 0.002 1 335 71 71 LYS CA C 61.261 0.059 1 336 71 71 LYS CB C 32.944 0.022 1 337 71 71 LYS N N 117.763 0.006 1 338 72 72 ARG H H 7.346 0.002 1 339 72 72 ARG C C 174.379 0.003 1 340 72 72 ARG CA C 58.954 0.095 1 341 72 72 ARG CB C 30.097 0.050 1 342 72 72 ARG N N 115.698 0.003 1 343 73 73 GLN H H 7.870 0.002 1 344 73 73 GLN C C 174.463 0.012 1 345 73 73 GLN CA C 58.317 0.065 1 346 73 73 GLN CB C 28.081 0.042 1 347 73 73 GLN N N 119.832 0.009 1 348 74 74 PHE H H 8.446 0.003 1 349 74 74 PHE C C 174.513 0.014 1 350 74 74 PHE CA C 62.777 0.061 1 351 74 74 PHE CB C 39.001 0.018 1 352 74 74 PHE N N 118.387 0.011 1 353 75 75 VAL H H 7.533 0.002 1 354 75 75 VAL C C 174.522 0.004 1 355 75 75 VAL CA C 66.846 0.056 1 356 75 75 VAL CB C 31.870 0.086 1 357 75 75 VAL N N 118.101 0.004 1 358 76 76 GLN H H 8.339 0.002 1 359 76 76 GLN C C 173.918 0.200 1 360 76 76 GLN CA C 59.064 0.200 1 361 76 76 GLN CB C 27.990 0.200 1 362 76 76 GLN N N 121.351 0.017 1 363 77 77 SER H H 8.976 0.004 1 364 77 77 SER C C 177.073 0.200 1 365 77 77 SER CA C 64.021 0.058 1 366 77 77 SER CB C 64.079 0.200 1 367 77 77 SER N N 116.816 0.011 1 368 78 78 ALA H H 7.921 0.002 1 369 78 78 ALA C C 173.129 0.001 1 370 78 78 ALA CA C 55.614 0.045 1 371 78 78 ALA CB C 17.778 0.017 1 372 78 78 ALA N N 123.386 0.018 1 373 79 79 LYS H H 7.714 0.003 1 374 79 79 LYS C C 174.384 0.003 1 375 79 79 LYS CA C 59.651 0.038 1 376 79 79 LYS CB C 32.073 0.008 1 377 79 79 LYS N N 118.912 0.010 1 378 80 80 GLU H H 8.354 0.004 1 379 80 80 GLU C C 171.666 0.001 1 380 80 80 GLU CA C 59.188 0.020 1 381 80 80 GLU CB C 29.785 0.004 1 382 80 80 GLU N N 119.447 0.030 1 383 81 81 VAL H H 8.883 0.003 1 384 81 81 VAL C C 174.550 0.004 1 385 81 81 VAL CA C 67.178 0.025 1 386 81 81 VAL CB C 31.554 0.011 1 387 81 81 VAL N N 121.442 0.015 1 388 82 82 ALA H H 8.446 0.002 1 389 82 82 ALA C C 171.935 0.001 1 390 82 82 ALA CA C 55.894 0.063 1 391 82 82 ALA CB C 18.240 0.041 1 392 82 82 ALA N N 125.280 0.008 1 393 83 83 ASN H H 8.916 0.001 1 394 83 83 ASN C C 174.804 0.006 1 395 83 83 ASN CA C 56.131 0.035 1 396 83 83 ASN CB C 38.013 0.019 1 397 83 83 ASN N N 118.427 0.007 1 398 84 84 SER H H 8.232 0.002 1 399 84 84 SER C C 174.369 0.200 1 400 84 84 SER CA C 62.430 0.200 1 401 84 84 SER CB C 62.430 0.200 1 402 84 84 SER N N 115.831 0.017 1 403 85 85 THR H H 8.396 0.004 1 404 85 85 THR C C 177.922 0.200 1 405 85 85 THR CA C 68.044 0.049 1 406 85 85 THR CB C 68.092 0.200 1 407 85 85 THR N N 123.466 0.032 1 408 86 86 ALA H H 8.095 0.001 1 409 86 86 ALA C C 172.123 0.002 1 410 86 86 ALA CA C 55.414 0.009 1 411 86 86 ALA CB C 17.800 0.200 1 412 86 86 ALA N N 124.247 0.007 1 413 87 87 ASN H H 7.796 0.002 1 414 87 87 ASN C C 175.508 0.001 1 415 87 87 ASN CA C 56.143 0.018 1 416 87 87 ASN CB C 38.261 0.030 1 417 87 87 ASN N N 115.898 0.011 1 418 88 88 LEU H H 7.764 0.002 1 419 88 88 LEU C C 174.424 0.006 1 420 88 88 LEU CA C 58.688 0.200 1 421 88 88 LEU CB C 41.365 0.200 1 422 88 88 LEU N N 122.729 0.006 1 423 89 89 VAL H H 8.874 0.003 1 424 89 89 VAL C C 175.400 0.003 1 425 89 89 VAL CA C 67.726 0.200 1 426 89 89 VAL CB C 31.434 0.069 1 427 89 89 VAL N N 120.164 0.007 1 428 90 90 LYS H H 7.939 0.004 1 429 90 90 LYS C C 173.571 0.005 1 430 90 90 LYS CA C 60.084 0.007 1 431 90 90 LYS CB C 32.226 0.052 1 432 90 90 LYS N N 119.527 0.041 1 433 91 91 THR H H 7.660 0.004 1 434 91 91 THR C C 176.357 0.001 1 435 91 91 THR CA C 66.203 0.200 1 436 91 91 THR CB C 68.700 0.004 1 437 91 91 THR N N 113.788 0.010 1 438 92 92 ILE H H 7.923 0.002 1 439 92 92 ILE C C 175.019 0.004 1 440 92 92 ILE CA C 64.837 0.039 1 441 92 92 ILE CB C 37.879 0.002 1 442 92 92 ILE N N 123.428 0.036 1 443 93 93 LYS H H 8.335 0.002 1 444 93 93 LYS C C 174.612 0.003 1 445 93 93 LYS CA C 59.112 0.200 1 446 93 93 LYS CB C 31.925 0.037 1 447 93 93 LYS N N 119.797 0.025 1 448 94 94 ALA H H 7.348 0.002 1 449 94 94 ALA C C 174.454 0.004 1 450 94 94 ALA CA C 53.528 0.076 1 451 94 94 ALA CB C 18.347 0.047 1 452 94 94 ALA N N 119.896 0.006 1 453 95 95 LEU H H 7.325 0.002 1 454 95 95 LEU C C 176.226 0.005 1 455 95 95 LEU CA C 56.020 0.032 1 456 95 95 LEU CB C 41.678 0.030 1 457 95 95 LEU N N 118.931 0.005 1 458 96 96 ASP H H 8.070 0.001 1 459 96 96 ASP C C 176.208 0.200 1 460 96 96 ASP CA C 55.170 0.046 1 461 96 96 ASP CB C 42.067 0.020 1 462 96 96 ASP N N 118.987 0.010 1 463 97 97 GLY H H 7.915 0.004 1 464 97 97 GLY C C 179.128 0.001 1 465 97 97 GLY CA C 45.625 0.055 1 466 97 97 GLY N N 107.076 0.011 1 467 98 98 ASP H H 7.981 0.002 1 468 98 98 ASP C C 178.182 0.005 1 469 98 98 ASP CA C 54.293 0.066 1 470 98 98 ASP CB C 40.974 0.011 1 471 98 98 ASP N N 121.887 0.009 1 472 99 99 PHE H H 8.734 0.002 1 473 99 99 PHE C C 177.646 0.001 1 474 99 99 PHE CA C 58.009 0.061 1 475 99 99 PHE CB C 38.152 0.023 1 476 99 99 PHE N N 126.936 0.016 1 477 100 100 THR H H 7.937 0.003 1 478 100 100 THR C C 177.725 0.005 1 479 100 100 THR CA C 59.574 0.028 1 480 100 100 THR CB C 72.285 0.060 1 481 100 100 THR N N 116.345 0.017 1 482 101 101 GLU H H 8.949 0.002 1 483 101 101 GLU C C 173.921 0.200 1 484 101 101 GLU CA C 59.198 0.007 1 485 101 101 GLU CB C 28.754 0.200 1 486 101 101 GLU N N 121.274 0.016 1 487 102 102 GLU H H 8.637 0.002 1 488 102 102 GLU C C 173.933 0.003 1 489 102 102 GLU CA C 59.779 0.052 1 490 102 102 GLU CB C 28.790 0.014 1 491 102 102 GLU N N 119.959 0.008 1 492 103 103 ASN H H 7.673 0.002 1 493 103 103 ASN C C 174.191 0.200 1 494 103 103 ASN CA C 55.375 0.097 1 495 103 103 ASN CB C 37.825 0.007 1 496 103 103 ASN N N 118.987 0.011 1 497 104 104 ARG H H 8.454 0.003 1 498 104 104 ARG C C 174.392 0.001 1 499 104 104 ARG CA C 60.663 0.098 1 500 104 104 ARG CB C 29.759 0.018 1 501 104 104 ARG N N 123.948 0.018 1 502 105 105 ALA H H 8.215 0.002 1 503 105 105 ALA C C 171.911 0.003 1 504 105 105 ALA CA C 55.416 0.065 1 505 105 105 ALA CB C 17.871 0.200 1 506 105 105 ALA N N 122.027 0.014 1 507 106 106 GLN H H 7.831 0.002 1 508 106 106 GLN C C 173.753 0.200 1 509 106 106 GLN CA C 58.806 0.037 1 510 106 106 GLN CB C 28.264 0.037 1 511 106 106 GLN N N 118.668 0.005 1 512 107 107 CYS H H 7.823 0.002 1 513 107 107 CYS C C 176.842 0.200 1 514 107 107 CYS CA C 63.014 0.011 1 515 107 107 CYS CB C 26.720 0.021 1 516 107 107 CYS N N 119.809 0.010 1 517 108 108 ARG H H 8.157 0.003 1 518 108 108 ARG C C 172.660 0.002 1 519 108 108 ARG CA C 59.801 0.200 1 520 108 108 ARG CB C 30.168 0.009 1 521 108 108 ARG N N 117.941 0.006 1 522 109 109 ALA H H 8.146 0.002 1 523 109 109 ALA C C 173.179 0.001 1 524 109 109 ALA CA C 54.905 0.200 1 525 109 109 ALA CB C 17.817 0.041 1 526 109 109 ALA N N 122.167 0.023 1 527 110 110 ALA H H 7.585 0.001 1 528 110 110 ALA C C 174.006 0.003 1 529 110 110 ALA CA C 53.536 0.056 1 530 110 110 ALA CB C 18.745 0.037 1 531 110 110 ALA N N 118.440 0.007 1 532 111 111 THR H H 7.876 0.003 1 533 111 111 THR C C 177.073 0.200 1 534 111 111 THR CA C 64.877 0.076 1 535 111 111 THR CB C 69.753 0.057 1 536 111 111 THR N N 109.954 0.004 1 537 112 112 ALA H H 7.239 0.004 1 538 112 112 ALA C C 176.135 0.200 1 539 112 112 ALA CA C 57.399 0.200 1 540 112 112 ALA CB C 15.784 0.200 1 541 112 112 ALA N N 124.472 0.008 1 542 113 113 PRO C C 173.267 0.200 1 543 113 113 PRO CA C 65.366 0.200 1 544 113 113 PRO CB C 31.052 0.200 1 545 114 114 LEU H H 6.550 0.001 1 546 114 114 LEU C C 175.714 0.002 1 547 114 114 LEU CA C 57.427 0.051 1 548 114 114 LEU CB C 41.572 0.056 1 549 114 114 LEU N N 118.556 0.005 1 550 115 115 LEU H H 8.184 0.002 1 551 115 115 LEU C C 173.170 0.007 1 552 115 115 LEU CA C 57.932 0.018 1 553 115 115 LEU CB C 40.580 0.200 1 554 115 115 LEU N N 119.118 0.011 1 555 116 116 GLU H H 8.035 0.003 1 556 116 116 GLU C C 175.010 0.003 1 557 116 116 GLU CA C 59.366 0.045 1 558 116 116 GLU CB C 29.776 0.079 1 559 116 116 GLU N N 118.972 0.012 1 560 117 117 ALA H H 7.759 0.002 1 561 117 117 ALA C C 171.624 0.001 1 562 117 117 ALA CA C 55.168 0.065 1 563 117 117 ALA CB C 18.100 0.027 1 564 117 117 ALA N N 121.279 0.004 1 565 118 118 VAL H H 8.482 0.001 1 566 118 118 VAL C C 175.216 0.003 1 567 118 118 VAL CA C 66.793 0.052 1 568 118 118 VAL CB C 31.623 0.024 1 569 118 118 VAL N N 118.204 0.015 1 570 119 119 ASP H H 8.408 0.002 1 571 119 119 ASP C C 173.530 0.006 1 572 119 119 ASP CA C 57.749 0.020 1 573 119 119 ASP CB C 40.764 0.028 1 574 119 119 ASP N N 122.805 0.014 1 575 120 120 ASN H H 8.302 0.001 1 576 120 120 ASN C C 175.333 0.002 1 577 120 120 ASN CA C 55.910 0.055 1 578 120 120 ASN CB C 38.026 0.005 1 579 120 120 ASN N N 118.206 0.012 1 580 121 121 LEU H H 7.657 0.002 1 581 121 121 LEU C C 175.426 0.008 1 582 121 121 LEU CA C 57.269 0.066 1 583 121 121 LEU CB C 41.504 0.018 1 584 121 121 LEU N N 120.935 0.011 1 585 122 122 SER H H 8.205 0.002 1 586 122 122 SER C C 176.473 0.200 1 587 122 122 SER CA C 61.887 0.200 1 588 122 122 SER CB C 62.877 0.010 1 589 122 122 SER N N 114.588 0.008 1 590 123 123 ALA H H 7.723 0.004 1 591 123 123 ALA C C 173.439 0.005 1 592 123 123 ALA CA C 54.748 0.200 1 593 123 123 ALA CB C 18.372 0.200 1 594 123 123 ALA N N 122.722 0.029 1 595 124 124 PHE H H 7.640 0.002 1 596 124 124 PHE C C 176.179 0.013 1 597 124 124 PHE CA C 59.095 0.063 1 598 124 124 PHE CB C 39.029 0.027 1 599 124 124 PHE N N 117.877 0.005 1 600 125 125 ALA H H 7.915 0.003 1 601 125 125 ALA C C 175.795 0.004 1 602 125 125 ALA CA C 53.816 0.040 1 603 125 125 ALA CB C 18.457 0.200 1 604 125 125 ALA N N 119.428 0.008 1 605 126 126 SER H H 7.523 0.001 1 606 126 126 SER C C 179.060 0.006 1 607 126 126 SER CA C 58.749 0.200 1 608 126 126 SER CB C 63.517 0.019 1 609 126 126 SER N N 109.915 0.004 1 610 127 127 ASN H H 7.508 0.001 1 611 127 127 ASN C C 178.299 0.200 1 612 127 127 ASN CA C 51.646 0.200 1 613 127 127 ASN CB C 38.835 0.200 1 614 127 127 ASN N N 122.621 0.017 1 615 128 128 PRO C C 175.205 0.200 1 616 128 128 PRO CA C 64.583 0.200 1 617 128 128 PRO CB C 31.979 0.200 1 618 129 129 GLU H H 8.507 0.004 1 619 129 129 GLU C C 176.043 0.009 1 620 129 129 GLU CA C 58.024 0.046 1 621 129 129 GLU CB C 29.084 0.007 1 622 129 129 GLU N N 117.463 0.017 1 623 130 130 PHE H H 7.696 0.002 1 624 130 130 PHE C C 177.367 0.005 1 625 130 130 PHE CA C 57.589 0.069 1 626 130 130 PHE CB C 39.431 0.017 1 627 130 130 PHE N N 117.531 0.006 1 628 131 131 SER H H 7.736 0.001 1 629 131 131 SER C C 178.687 0.004 1 630 131 131 SER CA C 61.308 2.795 1 631 131 131 SER CB C 64.265 0.200 1 632 131 131 SER N N 114.396 0.003 1 633 132 132 SER H H 8.091 0.001 1 634 132 132 SER C C 179.493 0.200 1 635 132 132 SER CA C 58.325 0.200 1 636 132 132 SER CB C 64.050 0.077 1 637 132 132 SER N N 117.635 0.006 1 638 133 133 VAL H H 7.634 0.002 1 639 133 133 VAL C C 172.197 0.200 1 640 133 133 VAL CA C 63.571 0.200 1 641 133 133 VAL CB C 33.095 0.200 1 642 133 133 VAL N N 124.658 0.019 1 stop_ save_