data_27035 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignment of human Ube2T ; _BMRB_accession_number 27035 _BMRB_flat_file_name bmr27035.str _Entry_type original _Submission_date 2017-02-14 _Accession_date 2017-02-14 _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 Bortoluzzi Alessio . . 2 Morreale Francesca E. . 3 Walden Helen . . 4 Ciulli Alessio . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 126 "13C chemical shifts" 399 "15N chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-05-17 update BMRB 'update entry citation' 2017-04-25 original author 'original release' stop_ _Original_release_date 2017-02-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Allosteric targeting of the Fanconi anemia ubiquitin-conjugating enzyme Ube2T by fragment screening ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28437106 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Morreale Francesca E. . 2 Bortoluzzi Alessio . . 3 Chaugule Viduth K. . 4 Arkinson Connor . . 5 Walden Helen . . 6 Ciulli Alessio . . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_name_full 'Journal of medicinal chemistry' _Journal_volume 60 _Journal_issue 9 _Journal_ISSN 1520-4804 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4093 _Page_last 4098 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ube2T (1-154)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ube2T (1-154)' $Ube2T_(1-154) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Ube2T_(1-154) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ube2T_(1-154) _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 154 _Mol_residue_sequence ; MQRASRLKRELHMLATEPPP GITCWQDKDQMDDLRAQILG GANTPYEKGVFKLEVIIPER YPFEPPQIRFLTPIYHPNID SAGRICLDVLKLPPKGAWRP SLNIATVLTSIQLLMSEPNP DDPLMADISSEFKYNKPAFL KNARQWTEKHARQK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 ARG 4 ALA 5 SER 6 ARG 7 LEU 8 LYS 9 ARG 10 GLU 11 LEU 12 HIS 13 MET 14 LEU 15 ALA 16 THR 17 GLU 18 PRO 19 PRO 20 PRO 21 GLY 22 ILE 23 THR 24 CYS 25 TRP 26 GLN 27 ASP 28 LYS 29 ASP 30 GLN 31 MET 32 ASP 33 ASP 34 LEU 35 ARG 36 ALA 37 GLN 38 ILE 39 LEU 40 GLY 41 GLY 42 ALA 43 ASN 44 THR 45 PRO 46 TYR 47 GLU 48 LYS 49 GLY 50 VAL 51 PHE 52 LYS 53 LEU 54 GLU 55 VAL 56 ILE 57 ILE 58 PRO 59 GLU 60 ARG 61 TYR 62 PRO 63 PHE 64 GLU 65 PRO 66 PRO 67 GLN 68 ILE 69 ARG 70 PHE 71 LEU 72 THR 73 PRO 74 ILE 75 TYR 76 HIS 77 PRO 78 ASN 79 ILE 80 ASP 81 SER 82 ALA 83 GLY 84 ARG 85 ILE 86 CYS 87 LEU 88 ASP 89 VAL 90 LEU 91 LYS 92 LEU 93 PRO 94 PRO 95 LYS 96 GLY 97 ALA 98 TRP 99 ARG 100 PRO 101 SER 102 LEU 103 ASN 104 ILE 105 ALA 106 THR 107 VAL 108 LEU 109 THR 110 SER 111 ILE 112 GLN 113 LEU 114 LEU 115 MET 116 SER 117 GLU 118 PRO 119 ASN 120 PRO 121 ASP 122 ASP 123 PRO 124 LEU 125 MET 126 ALA 127 ASP 128 ILE 129 SER 130 SER 131 GLU 132 PHE 133 LYS 134 TYR 135 ASN 136 LYS 137 PRO 138 ALA 139 PHE 140 LEU 141 LYS 142 ASN 143 ALA 144 ARG 145 GLN 146 TRP 147 THR 148 GLU 149 LYS 150 HIS 151 ALA 152 ARG 153 GLN 154 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 $Ube2T_(1-154) 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 $Ube2T_(1-154) 'recombinant technology' . Escherichia coli . 'modified pET28' 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 _Isotopic_labeling $Ube2T_(1-154) 360 uM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 85 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . CCPN . . stop_ loop_ _Task 'chemical shift assignment' collection processing stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD' _Field_strength 500 _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_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pH pressure 1 . atm temperature 298.15 . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' 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 'Ube2T (1-154)' _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 3 3 ARG C C 174.508 . 1 2 3 3 ARG CA C 60.193 0.069 1 3 3 3 ARG CB C 30.772 0.027 1 4 4 4 ALA H H 8.535 0.002 1 5 4 4 ALA C C 177.274 . 1 6 4 4 ALA CA C 55.500 0.037 1 7 4 4 ALA CB C 18.301 0.025 1 8 4 4 ALA N N 119.654 0.039 1 9 5 5 SER H H 7.605 0.002 1 10 5 5 SER C C 174.222 . 1 11 5 5 SER CA C 61.033 0.035 1 12 5 5 SER CB C 62.564 0.017 1 13 5 5 SER N N 112.980 0.039 1 14 6 6 ARG H H 8.090 0.003 1 15 6 6 ARG C C 175.477 . 1 16 6 6 ARG CA C 58.947 0.038 1 17 6 6 ARG CB C 29.496 0.01 1 18 6 6 ARG N N 123.211 0.026 1 19 7 7 LEU H H 8.616 0.001 1 20 7 7 LEU C C 175.512 . 1 21 7 7 LEU CA C 58.057 0.026 1 22 7 7 LEU CB C 42.071 0.014 1 23 7 7 LEU N N 119.591 0.022 1 24 8 8 LYS H H 8.017 0.002 1 25 8 8 LYS C C 177.034 . 1 26 8 8 LYS CA C 60.162 0.015 1 27 8 8 LYS CB C 32.446 0.016 1 28 8 8 LYS N N 118.097 0.042 1 29 9 9 ARG H H 7.531 0.002 1 30 9 9 ARG C C 176.542 . 1 31 9 9 ARG CA C 59.333 0.066 1 32 9 9 ARG CB C 29.836 0.016 1 33 9 9 ARG N N 119.029 0.026 1 34 10 10 GLU H H 8.679 0.002 1 35 10 10 GLU C C 177.188 . 1 36 10 10 GLU CA C 61.695 0.063 1 37 10 10 GLU CB C 30.803 0.021 1 38 10 10 GLU N N 120.166 0.016 1 39 11 11 LEU H H 8.869 0.004 1 40 11 11 LEU C C 177.189 . 1 41 11 11 LEU CA C 58.026 0.031 1 42 11 11 LEU CB C 40.599 0.078 1 43 11 11 LEU N N 118.769 0.036 1 44 12 12 HIS H H 7.960 0.002 1 45 12 12 HIS C C 176.278 . 1 46 12 12 HIS CA C 59.970 0.033 1 47 12 12 HIS CB C 30.228 0.03 1 48 12 12 HIS N N 120.184 0.026 1 49 13 13 MET H H 8.082 0.002 1 50 13 13 MET C C 175.969 . 1 51 13 13 MET CA C 58.330 0.052 1 52 13 13 MET CB C 31.510 0.036 1 53 13 13 MET N N 120.630 0.015 1 54 14 14 LEU H H 8.262 0.003 1 55 14 14 LEU C C 174.773 . 1 56 14 14 LEU CA C 57.855 0.049 1 57 14 14 LEU CB C 42.465 0.032 1 58 14 14 LEU N N 120.247 0.041 1 59 15 15 ALA H H 7.671 0.002 1 60 15 15 ALA C C 177.160 . 1 61 15 15 ALA CA C 53.906 0.046 1 62 15 15 ALA CB C 19.270 0.03 1 63 15 15 ALA N N 118.132 0.018 1 64 16 16 THR H H 7.508 0.005 1 65 16 16 THR C C 171.964 . 1 66 16 16 THR CA C 63.286 0.028 1 67 16 16 THR CB C 70.698 0.01 1 68 16 16 THR N N 107.846 0.023 1 69 17 17 GLU H H 8.447 0.002 1 70 17 17 GLU CA C 53.445 0.014 1 71 17 17 GLU CB C 30.196 . 1 72 17 17 GLU N N 122.815 0.043 1 73 20 20 PRO C C 175.700 . 1 74 20 20 PRO CA C 63.973 0.059 1 75 20 20 PRO CB C 31.494 0.01 1 76 21 21 GLY H H 8.420 0.002 1 77 21 21 GLY C C 170.118 . 1 78 21 21 GLY CA C 46.089 0.042 1 79 21 21 GLY N N 111.803 0.018 1 80 22 22 ILE H H 7.867 0.002 1 81 22 22 ILE C C 172.176 . 1 82 22 22 ILE CA C 60.117 0.049 1 83 22 22 ILE CB C 40.400 0.007 1 84 22 22 ILE N N 120.715 0.023 1 85 23 23 THR H H 8.401 0.003 1 86 23 23 THR C C 171.602 . 1 87 23 23 THR CA C 60.007 0.04 1 88 23 23 THR CB C 72.941 0.021 1 89 23 23 THR N N 116.475 0.019 1 90 24 24 CYS H H 8.953 0.002 1 91 24 24 CYS C C 169.196 . 1 92 24 24 CYS CA C 58.218 0.025 1 93 24 24 CYS CB C 29.339 0.037 1 94 24 24 CYS N N 121.689 0.02 1 95 25 25 TRP H H 8.881 0.001 1 96 25 25 TRP C C 169.876 . 1 97 25 25 TRP CA C 56.671 0.043 1 98 25 25 TRP CB C 32.332 0.049 1 99 25 25 TRP N N 127.744 0.032 1 100 26 26 GLN H H 8.615 0.002 1 101 26 26 GLN C C 173.049 . 1 102 26 26 GLN CA C 55.248 0.057 1 103 26 26 GLN CB C 30.883 0.061 1 104 26 26 GLN N N 119.013 0.019 1 105 27 27 ASP H H 8.598 0.002 1 106 27 27 ASP C C 173.539 . 1 107 27 27 ASP CA C 56.177 0.041 1 108 27 27 ASP CB C 42.786 0.048 1 109 27 27 ASP N N 125.991 0.013 1 110 28 28 LYS H H 8.779 0.002 1 111 28 28 LYS C C 173.237 . 1 112 28 28 LYS CA C 56.284 0.019 1 113 28 28 LYS CB C 32.725 0.026 1 114 28 28 LYS N N 120.503 0.011 1 115 29 29 ASP H H 8.332 0.002 1 116 29 29 ASP C C 172.953 . 1 117 29 29 ASP CA C 54.919 0.054 1 118 29 29 ASP CB C 40.768 0.043 1 119 29 29 ASP N N 118.726 0.015 1 120 30 30 GLN H H 7.981 0.002 1 121 30 30 GLN C C 173.507 . 1 122 30 30 GLN CA C 54.959 0.072 1 123 30 30 GLN CB C 30.090 0.022 1 124 30 30 GLN N N 118.437 0.015 1 125 31 31 MET H H 8.467 0.002 1 126 31 31 MET C C 170.496 . 1 127 31 31 MET CA C 57.173 0.065 1 128 31 31 MET CB C 33.206 0.016 1 129 31 31 MET N N 120.759 0.029 1 130 32 32 ASP H H 7.713 0.001 1 131 32 32 ASP C C 172.077 . 1 132 32 32 ASP CA C 53.046 0.028 1 133 32 32 ASP CB C 41.236 0.003 1 134 32 32 ASP N N 111.354 0.024 1 135 33 33 ASP H H 7.085 0.001 1 136 33 33 ASP C C 171.482 . 1 137 33 33 ASP CA C 53.438 0.067 1 138 33 33 ASP CB C 41.630 0.067 1 139 33 33 ASP N N 119.424 0.01 1 140 34 34 LEU H H 8.558 0.002 1 141 34 34 LEU C C 174.328 . 1 142 34 34 LEU CA C 52.995 0.068 1 143 34 34 LEU CB C 44.375 0.015 1 144 34 34 LEU N N 121.185 0.029 1 145 35 35 ARG H H 8.404 0.002 1 146 35 35 ARG C C 170.132 . 1 147 35 35 ARG CA C 52.341 0.026 1 148 35 35 ARG CB C 31.797 0.045 1 149 35 35 ARG N N 121.741 0.021 1 150 36 36 ALA H H 7.988 0.006 1 151 36 36 ALA C C 172.629 . 1 152 36 36 ALA CA C 49.492 0.013 1 153 36 36 ALA CB C 23.861 0.036 1 154 36 36 ALA N N 119.434 0.036 1 155 37 37 GLN H H 8.834 0.001 1 156 37 37 GLN C C 171.492 . 1 157 37 37 GLN CA C 54.190 0.038 1 158 37 37 GLN CB C 33.141 0.047 1 159 37 37 GLN N N 119.598 0.02 1 160 38 38 ILE H H 9.068 0.002 1 161 38 38 ILE C C 173.178 . 1 162 38 38 ILE CA C 60.033 0.035 1 163 38 38 ILE CB C 42.061 0.058 1 164 38 38 ILE N N 124.359 0.038 1 165 39 39 LEU H H 8.491 0.003 1 166 39 39 LEU CA C 54.036 0.014 1 167 39 39 LEU CB C 41.768 . 1 168 39 39 LEU N N 127.130 0.048 1 169 40 40 GLY C C 173.371 . 1 170 41 41 GLY H H 8.598 0.002 1 171 41 41 GLY C C 172.101 . 1 172 41 41 GLY CA C 44.989 0.048 1 173 41 41 GLY N N 107.295 0.017 1 174 42 42 ALA H H 8.766 0.002 1 175 42 42 ALA C C 175.668 . 1 176 42 42 ALA CA C 53.233 0.04 1 177 42 42 ALA CB C 18.457 0.065 1 178 42 42 ALA N N 127.323 0.016 1 179 43 43 ASN H H 9.110 0.002 1 180 43 43 ASN C C 171.485 . 1 181 43 43 ASN CA C 54.873 0.067 1 182 43 43 ASN CB C 37.206 0.034 1 183 43 43 ASN N N 114.376 0.023 1 184 44 44 THR H H 7.545 0.003 1 185 44 44 THR CA C 59.621 0.054 1 186 44 44 THR CB C 70.815 . 1 187 44 44 THR N N 107.966 0.025 1 188 50 50 VAL C C 171.194 . 1 189 50 50 VAL CA C 62.328 0.074 1 190 50 50 VAL CB C 33.100 0.031 1 191 51 51 PHE H H 8.373 0.002 1 192 51 51 PHE C C 171.286 . 1 193 51 51 PHE CA C 57.036 0.05 1 194 51 51 PHE CB C 40.505 0.057 1 195 51 51 PHE N N 124.382 0.027 1 196 52 52 LYS H H 9.318 0.004 1 197 52 52 LYS C C 173.406 . 1 198 52 52 LYS CA C 55.289 0.069 1 199 52 52 LYS CB C 34.141 0.039 1 200 52 52 LYS N N 122.988 0.03 1 201 53 53 LEU H H 9.067 0.002 1 202 53 53 LEU C C 172.148 . 1 203 53 53 LEU CA C 54.993 0.052 1 204 53 53 LEU CB C 45.300 0.015 1 205 53 53 LEU N N 122.465 0.016 1 206 54 54 GLU H H 8.659 0.002 1 207 54 54 GLU C C 171.011 . 1 208 54 54 GLU CA C 55.099 0.044 1 209 54 54 GLU CB C 33.420 0.047 1 210 54 54 GLU N N 121.862 0.024 1 211 55 55 VAL H H 7.833 0.002 1 212 55 55 VAL C C 169.784 . 1 213 55 55 VAL CA C 60.713 0.06 1 214 55 55 VAL CB C 32.937 0.061 1 215 55 55 VAL N N 125.883 0.015 1 216 56 56 ILE H H 8.930 0.002 1 217 56 56 ILE C C 172.949 . 1 218 56 56 ILE CA C 58.517 0.027 1 219 56 56 ILE CB C 38.633 0.016 1 220 56 56 ILE N N 127.205 0.023 1 221 57 57 ILE H H 8.539 0.002 1 222 57 57 ILE CA C 55.074 0.061 1 223 57 57 ILE CB C 35.557 . 1 224 57 57 ILE N N 128.564 0.017 1 225 58 58 PRO C C 175.318 . 1 226 58 58 PRO CA C 62.517 0.057 1 227 58 58 PRO CB C 32.623 0.019 1 228 59 59 GLU H H 9.051 0.002 1 229 59 59 GLU C C 175.265 . 1 230 59 59 GLU CA C 60.071 0.043 1 231 59 59 GLU CB C 29.645 0.028 1 232 59 59 GLU N N 124.549 0.02 1 233 60 60 ARG H H 8.244 0.002 1 234 60 60 ARG C C 173.859 . 1 235 60 60 ARG CA C 55.768 0.011 1 236 60 60 ARG CB C 29.196 0.066 1 237 60 60 ARG N N 112.018 0.029 1 238 61 61 TYR H H 7.486 0.002 1 239 61 61 TYR CA C 58.565 0.018 1 240 61 61 TYR CB C 41.096 . 1 241 61 61 TYR N N 123.142 0.024 1 242 62 62 PRO C C 171.693 . 1 243 62 62 PRO CA C 63.526 0.057 1 244 62 62 PRO CB C 33.116 0.011 1 245 63 63 PHE H H 9.106 0.002 1 246 63 63 PHE C C 172.814 . 1 247 63 63 PHE CA C 60.212 0.02 1 248 63 63 PHE CB C 38.062 0.028 1 249 63 63 PHE N N 125.101 0.043 1 250 64 64 GLU H H 6.826 0.002 1 251 64 64 GLU CA C 52.387 0.02 1 252 64 64 GLU CB C 31.965 . 1 253 64 64 GLU N N 117.747 0.026 1 254 66 66 PRO C C 171.418 . 1 255 66 66 PRO CA C 61.995 0.002 1 256 66 66 PRO CB C 31.762 0.021 1 257 67 67 GLN H H 8.755 0.002 1 258 67 67 GLN C C 172.696 . 1 259 67 67 GLN CA C 54.526 0.064 1 260 67 67 GLN CB C 28.873 0.048 1 261 67 67 GLN N N 121.414 0.037 1 262 68 68 ILE H H 8.550 0.004 1 263 68 68 ILE C C 170.647 . 1 264 68 68 ILE CA C 59.699 0.049 1 265 68 68 ILE CB C 40.664 0.063 1 266 68 68 ILE N N 126.465 0.026 1 267 69 69 ARG H H 8.060 0.003 1 268 69 69 ARG C C 173.351 . 1 269 69 69 ARG CA C 53.812 0.061 1 270 69 69 ARG CB C 34.076 0.036 1 271 69 69 ARG N N 122.551 0.026 1 272 70 70 PHE H H 9.904 0.003 1 273 70 70 PHE C C 173.639 . 1 274 70 70 PHE CA C 59.990 0.011 1 275 70 70 PHE CB C 39.530 0.044 1 276 70 70 PHE N N 123.376 0.022 1 277 71 71 LEU H H 9.310 0.003 1 278 71 71 LEU C C 174.975 . 1 279 71 71 LEU CA C 54.839 0.067 1 280 71 71 LEU CB C 42.028 0.079 1 281 71 71 LEU N N 122.976 0.04 1 282 72 72 THR H H 7.435 0.002 1 283 72 72 THR CA C 60.719 0.004 1 284 72 72 THR CB C 71.877 . 1 285 72 72 THR N N 120.023 0.026 1 286 73 73 PRO C C 172.413 . 1 287 73 73 PRO CA C 63.428 0.057 1 288 73 73 PRO CB C 32.488 0.014 1 289 74 74 ILE H H 8.223 0.002 1 290 74 74 ILE C C 167.995 . 1 291 74 74 ILE CA C 60.211 0.034 1 292 74 74 ILE CB C 40.413 0.04 1 293 74 74 ILE N N 119.901 0.034 1 294 75 75 TYR H H 8.352 0.004 1 295 75 75 TYR C C 170.982 . 1 296 75 75 TYR CA C 57.608 0.065 1 297 75 75 TYR CB C 38.255 0.041 1 298 75 75 TYR N N 131.397 0.022 1 299 76 76 HIS H H 8.958 0.001 1 300 76 76 HIS CA C 55.833 0.02 1 301 76 76 HIS CB C 36.400 . 1 302 76 76 HIS N N 130.069 0.041 1 303 77 77 PRO C C 174.307 . 1 304 77 77 PRO CA C 65.311 0.055 1 305 77 77 PRO CB C 32.511 0.038 1 306 78 78 ASN H H 11.559 0.003 1 307 78 78 ASN C C 168.076 . 1 308 78 78 ASN CA C 54.466 0.045 1 309 78 78 ASN CB C 42.071 0.056 1 310 78 78 ASN N N 117.471 0.038 1 311 79 79 ILE H H 7.060 0.001 1 312 79 79 ILE C C 171.841 . 1 313 79 79 ILE CA C 59.511 0.06 1 314 79 79 ILE CB C 41.983 0.001 1 315 79 79 ILE N N 120.626 0.024 1 316 80 80 ASP H H 8.404 0.003 1 317 80 80 ASP C C 176.184 . 1 318 80 80 ASP CA C 52.286 0.043 1 319 80 80 ASP CB C 42.078 0.022 1 320 80 80 ASP N N 124.151 0.033 1 321 81 81 SER H H 7.641 0.002 1 322 81 81 SER C C 172.134 . 1 323 81 81 SER CA C 60.489 0.075 1 324 81 81 SER N N 111.282 0.033 1 325 82 82 ALA H H 8.141 0.002 1 326 82 82 ALA C C 174.468 . 1 327 82 82 ALA CA C 51.284 0.053 1 328 82 82 ALA CB C 18.891 0.032 1 329 82 82 ALA N N 124.867 0.031 1 330 83 83 GLY H H 8.094 0.002 1 331 83 83 GLY C C 171.910 . 1 332 83 83 GLY CA C 46.255 0.061 1 333 83 83 GLY N N 109.044 0.036 1 334 84 84 ARG H H 8.402 0.002 1 335 84 84 ARG C C 172.292 . 1 336 84 84 ARG CA C 56.480 0.042 1 337 84 84 ARG CB C 29.714 0.03 1 338 84 84 ARG N N 121.256 0.043 1 339 85 85 ILE H H 8.396 0.004 1 340 85 85 ILE C C 172.981 . 1 341 85 85 ILE CA C 60.398 0.031 1 342 85 85 ILE CB C 41.621 0.06 1 343 85 85 ILE N N 118.924 0.025 1 344 86 86 CYS H H 8.513 0.006 1 345 86 86 CYS C C 169.127 . 1 346 86 86 CYS CA C 57.519 0.077 1 347 86 86 CYS CB C 26.174 0.04 1 348 86 86 CYS N N 128.525 0.037 1 349 87 87 LEU H H 7.377 0.002 1 350 87 87 LEU C C 173.375 . 1 351 87 87 LEU CA C 54.326 0.021 1 352 87 87 LEU CB C 46.300 0.029 1 353 87 87 LEU N N 127.340 0.023 1 354 88 88 ASP H H 9.155 0.002 1 355 88 88 ASP C C 177.822 . 1 356 88 88 ASP CA C 58.282 0.03 1 357 88 88 ASP CB C 38.586 0.035 1 358 88 88 ASP N N 129.863 0.026 1 359 89 89 VAL H H 8.514 0.002 1 360 89 89 VAL C C 169.904 . 1 361 89 89 VAL CA C 64.395 0.062 1 362 89 89 VAL CB C 31.227 0.02 1 363 89 89 VAL N N 116.095 0.03 1 364 90 90 LEU H H 7.240 0.002 1 365 90 90 LEU C C 173.563 . 1 366 90 90 LEU CA C 53.590 0.033 1 367 90 90 LEU CB C 41.144 0.027 1 368 90 90 LEU N N 113.099 0.039 1 369 91 91 LYS H H 7.919 0.001 1 370 91 91 LYS C C 172.254 . 1 371 91 91 LYS CA C 54.544 0.08 1 372 91 91 LYS CB C 36.300 0.019 1 373 91 91 LYS N N 119.449 0.021 1 374 92 92 LEU H H 8.599 0.003 1 375 92 92 LEU CA C 53.733 0.016 1 376 92 92 LEU CB C 41.936 . 1 377 92 92 LEU N N 121.568 0.024 1 378 94 94 PRO C C 174.633 . 1 379 94 94 PRO CA C 63.691 0.047 1 380 94 94 PRO CB C 34.343 0.022 1 381 95 95 LYS H H 8.233 0.003 1 382 95 95 LYS C C 174.785 . 1 383 95 95 LYS CA C 57.905 0.032 1 384 95 95 LYS CB C 32.266 0.008 1 385 95 95 LYS N N 122.046 0.031 1 386 96 96 GLY H H 7.590 0.003 1 387 96 96 GLY C C 169.549 . 1 388 96 96 GLY CA C 44.474 0.028 1 389 96 96 GLY N N 105.963 0.025 1 390 97 97 ALA H H 7.745 0.002 1 391 97 97 ALA C C 173.900 . 1 392 97 97 ALA CA C 50.575 0.074 1 393 97 97 ALA CB C 21.761 0.02 1 394 97 97 ALA N N 119.514 0.021 1 395 98 98 TRP H H 8.741 0.002 1 396 98 98 TRP C C 172.954 . 1 397 98 98 TRP CA C 60.298 0.047 1 398 98 98 TRP CB C 29.229 0.032 1 399 98 98 TRP N N 120.894 0.035 1 400 99 99 ARG H H 5.305 0.002 1 401 99 99 ARG CA C 52.530 . 1 402 99 99 ARG CB C 31.389 . 1 403 99 99 ARG N N 121.329 0.012 1 404 100 100 PRO C C 171.969 . 1 405 100 100 PRO CA C 64.217 0.04 1 406 100 100 PRO CB C 31.444 0.067 1 407 101 101 SER H H 6.607 0.002 1 408 101 101 SER C C 173.606 . 1 409 101 101 SER CA C 57.891 0.062 1 410 101 101 SER CB C 62.380 0.014 1 411 101 101 SER N N 107.590 0.028 1 412 102 102 LEU H H 7.067 0.002 1 413 102 102 LEU C C 170.063 . 1 414 102 102 LEU CA C 54.319 0.03 1 415 102 102 LEU CB C 41.725 0.058 1 416 102 102 LEU N N 122.804 0.03 1 417 103 103 ASN H H 6.948 0.002 1 418 103 103 ASN C C 172.313 . 1 419 103 103 ASN CA C 51.577 0.035 1 420 103 103 ASN CB C 38.787 0.077 1 421 103 103 ASN N N 109.662 0.01 1 422 104 104 ILE H H 9.363 0.002 1 423 104 104 ILE C C 175.162 . 1 424 104 104 ILE CA C 66.439 0.069 1 425 104 104 ILE CB C 37.584 0.051 1 426 104 104 ILE N N 120.861 0.047 1 427 105 105 ALA H H 9.527 0.002 1 428 105 105 ALA C C 177.351 . 1 429 105 105 ALA CA C 56.390 0.028 1 430 105 105 ALA CB C 17.834 0.031 1 431 105 105 ALA N N 121.914 0.018 1 432 106 106 THR H H 8.405 0.003 1 433 106 106 THR C C 174.940 . 1 434 106 106 THR CA C 66.495 0.051 1 435 106 106 THR CB C 68.469 0.03 1 436 106 106 THR N N 113.483 0.016 1 437 107 107 VAL H H 8.051 0.001 1 438 107 107 VAL C C 175.165 . 1 439 107 107 VAL CA C 66.889 0.05 1 440 107 107 VAL CB C 30.920 0.007 1 441 107 107 VAL N N 122.159 0.02 1 442 108 108 LEU H H 8.526 0.003 1 443 108 108 LEU C C 176.264 . 1 444 108 108 LEU CA C 58.591 0.026 1 445 108 108 LEU CB C 41.275 0.028 1 446 108 108 LEU N N 119.578 0.034 1 447 109 109 THR H H 8.311 0.002 1 448 109 109 THR C C 174.733 . 1 449 109 109 THR CA C 66.508 0.049 1 450 109 109 THR CB C 68.286 0.071 1 451 109 109 THR N N 114.357 0.041 1 452 110 110 SER H H 8.225 0.003 1 453 110 110 SER C C 174.073 . 1 454 110 110 SER CA C 63.156 0.015 1 455 110 110 SER N N 120.705 0.05 1 456 111 111 ILE H H 8.057 0.002 1 457 111 111 ILE C C 173.720 . 1 458 111 111 ILE CA C 65.900 0.067 1 459 111 111 ILE CB C 37.425 0.026 1 460 111 111 ILE N N 125.076 0.01 1 461 112 112 GLN H H 7.998 0.002 1 462 112 112 GLN C C 176.227 . 1 463 112 112 GLN CA C 59.467 0.062 1 464 112 112 GLN CB C 30.164 0.072 1 465 112 112 GLN N N 121.671 0.041 1 466 113 113 LEU H H 8.260 0.002 1 467 113 113 LEU C C 175.830 . 1 468 113 113 LEU CA C 57.888 0.032 1 469 113 113 LEU CB C 41.287 0.06 1 470 113 113 LEU N N 121.606 0.039 1 471 114 114 LEU H H 7.802 0.002 1 472 114 114 LEU C C 177.438 . 1 473 114 114 LEU CA C 56.486 0.043 1 474 114 114 LEU CB C 42.354 0.054 1 475 114 114 LEU N N 122.204 0.034 1 476 115 115 MET H H 7.995 0.002 1 477 115 115 MET C C 173.432 . 1 478 115 115 MET CA C 60.269 0.029 1 479 115 115 MET CB C 34.051 0.036 1 480 115 115 MET N N 117.357 0.023 1 481 116 116 SER H H 7.192 0.002 1 482 116 116 SER C C 171.980 . 1 483 116 116 SER CA C 60.899 0.056 1 484 116 116 SER CB C 63.966 0.019 1 485 116 116 SER N N 110.899 0.014 1 486 117 117 GLU H H 8.445 0.004 1 487 117 117 GLU CA C 53.843 0.027 1 488 117 117 GLU CB C 30.361 . 1 489 117 117 GLU N N 122.747 0.048 1 490 118 118 PRO C C 171.431 . 1 491 118 118 PRO CA C 62.293 0.035 1 492 118 118 PRO CB C 31.696 0.011 1 493 119 119 ASN H H 8.693 0.002 1 494 119 119 ASN CA C 49.056 0.012 1 495 119 119 ASN CB C 39.149 . 1 496 119 119 ASN N N 115.811 0.018 1 497 120 120 PRO C C 172.398 . 1 498 120 120 PRO CA C 63.854 0.045 1 499 120 120 PRO CB C 32.198 0.031 1 500 121 121 ASP H H 7.581 0.002 1 501 121 121 ASP C C 172.544 . 1 502 121 121 ASP CA C 55.131 0.069 1 503 121 121 ASP CB C 40.530 0.032 1 504 121 121 ASP N N 117.516 0.016 1 505 122 122 ASP H H 6.737 0.002 1 506 122 122 ASP CA C 51.658 0.05 1 507 122 122 ASP CB C 41.235 . 1 508 122 122 ASP N N 118.748 0.02 1 509 123 123 PRO C C 174.682 . 1 510 123 123 PRO CA C 63.165 0.014 1 511 123 123 PRO CB C 32.789 0.015 1 512 124 124 LEU H H 8.260 0.003 1 513 124 124 LEU C C 173.953 . 1 514 124 124 LEU CA C 55.436 0.05 1 515 124 124 LEU CB C 44.635 0.032 1 516 124 124 LEU N N 117.284 0.033 1 517 125 125 MET H H 7.309 0.002 1 518 125 125 MET C C 173.550 . 1 519 125 125 MET CA C 51.915 0.04 1 520 125 125 MET CB C 31.381 0.037 1 521 125 125 MET N N 117.577 0.046 1 522 126 126 ALA H H 8.998 0.007 1 523 126 126 ALA C C 176.988 . 1 524 126 126 ALA CA C 56.220 0.044 1 525 126 126 ALA CB C 18.437 0.026 1 526 126 126 ALA N N 128.980 0.032 1 527 127 127 ASP H H 8.803 0.002 1 528 127 127 ASP C C 176.411 . 1 529 127 127 ASP CA C 56.968 0.063 1 530 127 127 ASP CB C 38.774 0.024 1 531 127 127 ASP N N 117.860 0.047 1 532 128 128 ILE H H 7.251 0.002 1 533 128 128 ILE C C 176.330 . 1 534 128 128 ILE CA C 65.469 0.048 1 535 128 128 ILE CB C 37.663 0.045 1 536 128 128 ILE N N 121.471 0.039 1 537 129 129 SER H H 8.177 0.002 1 538 129 129 SER C C 173.307 . 1 539 129 129 SER CA C 62.725 0.055 1 540 129 129 SER N N 114.535 0.025 1 541 130 130 SER H H 7.881 0.002 1 542 130 130 SER C C 173.139 . 1 543 130 130 SER CA C 61.890 0.061 1 544 130 130 SER N N 114.577 0.014 1 545 131 131 GLU H H 7.734 0.003 1 546 131 131 GLU C C 174.622 . 1 547 131 131 GLU CA C 60.007 0.035 1 548 131 131 GLU CB C 31.848 0.016 1 549 131 131 GLU N N 123.556 0.011 1 550 132 132 PHE H H 8.557 0.002 1 551 132 132 PHE C C 172.734 . 1 552 132 132 PHE CA C 62.118 0.043 1 553 132 132 PHE CB C 39.321 0.024 1 554 132 132 PHE N N 117.348 0.013 1 555 133 133 LYS H H 7.718 0.003 1 556 133 133 LYS C C 175.028 . 1 557 133 133 LYS CA C 59.277 0.075 1 558 133 133 LYS CB C 33.272 0.038 1 559 133 133 LYS N N 113.909 0.021 1 560 134 134 TYR H H 8.176 0.003 1 561 134 134 TYR C C 173.171 . 1 562 134 134 TYR CA C 57.992 0.01 1 563 134 134 TYR CB C 39.202 0.022 1 564 134 134 TYR N N 114.487 0.037 1 565 135 135 ASN H H 8.741 0.002 1 566 135 135 ASN C C 171.244 . 1 567 135 135 ASN CA C 50.884 0.06 1 568 135 135 ASN CB C 37.797 0.007 1 569 135 135 ASN N N 123.229 0.02 1 570 136 136 LYS H H 8.514 0.002 1 571 136 136 LYS CA C 60.917 0.028 1 572 136 136 LYS CB C 29.702 . 1 573 136 136 LYS N N 123.056 0.016 1 574 137 137 PRO C C 177.132 . 1 575 137 137 PRO CA C 66.596 0.02 1 576 137 137 PRO CB C 31.052 0.06 1 577 138 138 ALA H H 7.234 0.001 1 578 138 138 ALA C C 176.441 . 1 579 138 138 ALA CA C 54.765 0.042 1 580 138 138 ALA CB C 18.660 0.015 1 581 138 138 ALA N N 119.912 0.011 1 582 139 139 PHE H H 7.833 0.003 1 583 139 139 PHE C C 173.897 . 1 584 139 139 PHE CA C 61.742 0.056 1 585 139 139 PHE CB C 38.590 0.035 1 586 139 139 PHE N N 119.703 0.034 1 587 140 140 LEU H H 8.665 0.002 1 588 140 140 LEU C C 176.506 . 1 589 140 140 LEU CA C 58.042 0.029 1 590 140 140 LEU CB C 41.826 0.05 1 591 140 140 LEU N N 118.185 0.035 1 592 141 141 LYS H H 7.433 0.002 1 593 141 141 LYS C C 176.431 . 1 594 141 141 LYS CA C 59.686 0.054 1 595 141 141 LYS CB C 32.383 0.069 1 596 141 141 LYS N N 118.905 0.031 1 597 142 142 ASN H H 8.226 0.002 1 598 142 142 ASN C C 174.558 . 1 599 142 142 ASN CA C 55.783 0.045 1 600 142 142 ASN CB C 38.023 0.017 1 601 142 142 ASN N N 119.173 0.03 1 602 143 143 ALA H H 8.842 0.002 1 603 143 143 ALA C C 178.331 . 1 604 143 143 ALA CA C 55.495 0.044 1 605 143 143 ALA CB C 17.795 0.034 1 606 143 143 ALA N N 123.261 0.029 1 607 144 144 ARG H H 8.086 0.003 1 608 144 144 ARG C C 176.429 . 1 609 144 144 ARG CA C 59.590 0.065 1 610 144 144 ARG CB C 30.214 0.08 1 611 144 144 ARG N N 120.635 0.022 1 612 145 145 GLN H H 8.182 0.004 1 613 145 145 GLN C C 176.588 . 1 614 145 145 GLN CA C 59.464 0.058 1 615 145 145 GLN CB C 28.269 0.049 1 616 145 145 GLN N N 120.806 0.02 1 617 146 146 TRP H H 8.789 0.002 1 618 146 146 TRP CA C 61.577 0.013 1 619 146 146 TRP N N 121.241 0.049 1 620 148 148 GLU C C 175.098 . 1 621 148 148 GLU CA C 59.317 0.054 1 622 148 148 GLU CB C 29.386 0.001 1 623 149 149 LYS H H 7.795 0.002 1 624 149 149 LYS C C 175.497 . 1 625 149 149 LYS CA C 58.485 0.036 1 626 149 149 LYS CB C 33.329 0.024 1 627 149 149 LYS N N 115.761 0.019 1 628 150 150 HIS H H 7.538 0.003 1 629 150 150 HIS C C 173.314 . 1 630 150 150 HIS CA C 57.083 0.05 1 631 150 150 HIS CB C 34.073 0.049 1 632 150 150 HIS N N 111.483 0.046 1 633 151 151 ALA H H 8.269 0.003 1 634 151 151 ALA C C 173.740 . 1 635 151 151 ALA CA C 51.344 0.028 1 636 151 151 ALA CB C 21.473 0.026 1 637 151 151 ALA N N 122.258 0.034 1 638 152 152 ARG H H 7.521 0.002 1 639 152 152 ARG C C 173.620 . 1 640 152 152 ARG CA C 55.424 0.065 1 641 152 152 ARG CB C 30.900 0.023 1 642 152 152 ARG N N 118.650 0.022 1 643 153 153 GLN H H 8.367 0.002 1 644 153 153 GLN C C 172.341 . 1 645 153 153 GLN CA C 56.059 0.021 1 646 153 153 GLN CB C 29.337 0.032 1 647 153 153 GLN N N 122.522 0.018 1 648 154 154 LYS H H 8.014 0.001 1 649 154 154 LYS CA C 57.778 0.028 1 650 154 154 LYS CB C 33.485 . 1 651 154 154 LYS N N 128.911 0.015 1 stop_ save_