data_27587 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C and 15N Chemical Shift Assignments for UBE2E1 core domain ; _BMRB_accession_number 27587 _BMRB_flat_file_name bmr27587.str _Entry_type original _Submission_date 2018-08-24 _Accession_date 2018-08-24 _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 Anandapadamanaban Madhanagopal . . 2 Csizmok Veronika . . 3 Ahlner Alexandra . . 4 Sunnerhagen Maria . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 123 "13C chemical shifts" 368 "15N chemical shifts" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-16 update BMRB 'update entry citation' 2019-06-04 original author 'original release' stop_ _Original_release_date 2018-08-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; E3 ubiquitin-protein ligase TRIM21-mediated lysine capture by UBE2E1 reveals substrate-targeting mode of a ubiquitin-conjugating E2 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31160341 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Anandapadamanaban Madhanagopal . . 2 Kyriakidis Nikolaos C. . 3 Csizmok Veronika . . 4 Wallenhammar Amelie . . 5 Espinosa Alexander . . 6 Ahlner Alexandra . . 7 Round Adam R. . 8 Trewella Jill . . 9 Moche Martin . . 10 Wahren-Herlenius Marie . . 11 Sunnerhagen Maria . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 294 _Journal_issue 30 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11404 _Page_last 11419 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'UBE2E1 core domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'UBE2E1 core domain, subunit 1' $UBE2E1 'UBE2E1 core domain, subunit 2' $UBE2E1 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_UBE2E1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common UBE2E1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 157 _Mol_residue_sequence ; SMSKNSKLLSTSAARIKQEL ADITLDPPPNCAAGPPGDNI YEWRSTILGPPGSVYEGGVF FLDITFTPEYPFFPPKVTFR TRIYHCNINSQGVISLDILL DNWSPALTISSVLLSICSLL TDCNPADPLVGSIATQYMTN RAEHDRMARQWTTRYAT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 37 SER 2 38 MET 3 39 SER 4 40 LYS 5 41 ASN 6 42 SER 7 43 LYS 8 44 LEU 9 45 LEU 10 46 SER 11 47 THR 12 48 SER 13 49 ALA 14 50 LYS 15 51 ARG 16 52 ILE 17 53 LYS 18 54 LYS 19 55 GLU 20 56 LEU 21 57 ALA 22 58 ASP 23 59 ILE 24 60 THR 25 61 LEU 26 62 ASP 27 63 PRO 28 64 PRO 29 65 PRO 30 66 ASN 31 67 CYS 32 68 ARG 33 69 ALA 34 70 GLY 35 71 PRO 36 72 LYS 37 73 GLY 38 74 ASP 39 75 ASN 40 76 ILE 41 77 TYR 42 78 GLU 43 79 TRP 44 80 ARG 45 81 SER 46 82 THR 47 83 ILE 48 84 LEU 49 85 GLY 50 86 PRO 51 87 PRO 52 88 GLY 53 89 SER 54 90 VAL 55 91 TYR 56 92 GLU 57 93 GLY 58 94 GLY 59 95 VAL 60 96 PHE 61 97 PHE 62 98 LEU 63 99 ASP 64 100 ILE 65 101 THR 66 102 PHE 67 103 THR 68 104 PRO 69 105 GLU 70 106 TYR 71 107 PRO 72 108 PHE 73 109 LYS 74 110 PRO 75 111 PRO 76 112 LYS 77 113 VAL 78 114 THR 79 115 PHE 80 116 ARG 81 117 THR 82 118 ARG 83 119 ILE 84 120 TYR 85 121 HIS 86 122 CYS 87 123 ASN 88 124 ILE 89 125 ASN 90 126 SER 91 127 GLN 92 128 GLY 93 129 VAL 94 130 ILE 95 131 SER 96 132 LEU 97 133 ASP 98 134 ILE 99 135 LEU 100 136 LYS 101 137 ASP 102 138 ASN 103 139 TRP 104 140 SER 105 141 PRO 106 142 ALA 107 143 LEU 108 144 THR 109 145 ILE 110 146 SER 111 147 LYS 112 148 VAL 113 149 LEU 114 150 LEU 115 151 SER 116 152 ILE 117 153 CYS 118 154 SER 119 155 LEU 120 156 LEU 121 157 THR 122 158 ASP 123 159 CYS 124 160 ASN 125 161 PRO 126 162 ALA 127 163 ASP 128 164 PRO 129 165 LEU 130 166 VAL 131 167 GLY 132 168 SER 133 169 ILE 134 170 ALA 135 171 THR 136 172 GLN 137 173 TYR 138 174 MET 139 175 THR 140 176 ASN 141 177 ARG 142 178 ALA 143 179 GLU 144 180 HIS 145 181 ASP 146 182 ARG 147 183 MET 148 184 ALA 149 185 ARG 150 186 GLN 151 187 TRP 152 188 THR 153 189 LYS 154 190 ARG 155 191 TYR 156 192 ALA 157 193 THR 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 $UBE2E1 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 $UBE2E1 'recombinant technology' . Escherichia coli . pET28b 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 $UBE2E1 0.4 mM '[U-100% 13C; U-100% 15N]' TRIS 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.02 mM 'natural abundance' TCEP 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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' 0.25 . M pH 8.0 . pH pressure 1 . atm temperature 303.73 . 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 water C 13 protons ppm 0.00 na indirect . . . 0.251449530 water H 1 protons ppm 4.70 internal direct . . . 1.000000000 water N 15 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 HNCA' '3D HNCO' '3D HNCACB' 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 'UBE2E1 core domain, subunit 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 49 13 ALA H H 7.932 0.039 1 2 49 13 ALA C C 179.820 0.000 1 3 49 13 ALA CA C 56.089 0.004 1 4 49 13 ALA CB C 18.389 0.000 1 5 49 13 ALA N N 125.150 0.003 1 6 50 14 LYS H H 7.969 0.027 1 7 50 14 LYS C C 179.723 0.000 1 8 50 14 LYS CA C 59.589 0.136 1 9 50 14 LYS CB C 32.618 0.000 1 10 50 14 LYS N N 116.457 0.054 1 11 51 15 ARG H H 7.573 0.027 1 12 51 15 ARG C C 177.849 0.000 1 13 51 15 ARG CA C 57.977 0.039 1 14 51 15 ARG CB C 29.054 0.000 1 15 51 15 ARG N N 120.474 0.038 1 16 52 16 ILE H H 8.564 0.035 1 17 52 16 ILE C C 178.200 0.000 1 18 52 16 ILE CA C 66.423 0.058 1 19 52 16 ILE N N 121.131 0.032 1 20 53 17 LYS H H 8.404 0.036 1 21 53 17 LYS C C 179.215 0.000 1 22 53 17 LYS CA C 59.710 0.065 1 23 53 17 LYS CB C 28.453 0.000 1 24 53 17 LYS N N 117.737 0.036 1 25 54 18 LYS H H 7.717 0.031 1 26 54 18 LYS C C 178.693 0.000 1 27 54 18 LYS CA C 59.550 0.088 1 28 54 18 LYS N N 122.705 0.040 1 29 55 19 GLU H H 8.421 0.033 1 30 55 19 GLU C C 179.982 0.000 1 31 55 19 GLU CA C 61.131 0.109 1 32 55 19 GLU CB C 30.150 0.000 1 33 55 19 GLU N N 119.729 0.017 1 34 56 20 LEU H H 8.956 0.040 1 35 56 20 LEU C C 179.571 0.000 1 36 56 20 LEU CA C 57.082 0.139 1 37 56 20 LEU CB C 41.204 0.000 1 38 56 20 LEU N N 120.224 0.058 1 39 57 21 ALA H H 8.086 0.033 1 40 57 21 ALA C C 180.592 0.000 1 41 57 21 ALA CA C 55.630 0.045 1 42 57 21 ALA CB C 17.645 0.000 1 43 57 21 ALA N N 125.696 0.042 1 44 58 22 ASP H H 8.221 0.029 1 45 58 22 ASP C C 178.852 0.000 1 46 58 22 ASP CA C 57.698 0.072 1 47 58 22 ASP CB C 40.657 0.000 1 48 58 22 ASP N N 118.842 0.022 1 49 59 23 ILE H H 8.601 0.035 1 50 59 23 ILE C C 176.237 0.000 1 51 59 23 ILE CA C 64.176 0.058 1 52 59 23 ILE CB C 38.267 0.000 1 53 59 23 ILE N N 120.052 0.037 1 54 60 24 THR H H 7.752 0.033 1 55 60 24 THR C C 175.879 0.000 1 56 60 24 THR CA C 65.884 0.086 1 57 60 24 THR CB C 68.933 0.000 1 58 60 24 THR N N 117.050 0.044 1 59 61 25 LEU H H 7.385 0.029 1 60 61 25 LEU C C 177.280 0.000 1 61 61 25 LEU CA C 56.974 0.097 1 62 61 25 LEU CB C 43.120 0.061 1 63 61 25 LEU N N 121.153 0.038 1 64 62 26 ASP H H 7.859 0.028 1 65 62 26 ASP CA C 51.752 0.000 1 66 62 26 ASP CB C 41.601 0.000 1 67 62 26 ASP N N 116.553 0.046 1 68 65 29 PRO C C 177.596 0.000 1 69 65 29 PRO CA C 63.876 0.000 1 70 66 30 ASN H H 8.695 0.035 1 71 66 30 ASN C C 174.124 0.000 1 72 66 30 ASN CA C 55.593 0.026 1 73 66 30 ASN N N 114.166 0.019 1 74 67 31 CYS H H 7.721 0.033 1 75 67 31 CYS C C 173.920 0.000 1 76 67 31 CYS CA C 57.924 0.042 1 77 67 31 CYS CB C 31.926 0.000 1 78 67 31 CYS N N 115.267 0.031 1 79 68 32 ARG H H 8.393 0.028 1 80 68 32 ARG C C 176.053 0.000 1 81 68 32 ARG CA C 54.725 0.036 1 82 68 32 ARG CB C 34.267 0.000 1 83 68 32 ARG N N 120.280 0.028 1 84 69 33 ALA H H 8.639 0.034 1 85 69 33 ALA C C 174.402 0.000 1 86 69 33 ALA CA C 52.251 0.037 1 87 69 33 ALA CB C 23.219 0.000 1 88 69 33 ALA N N 124.594 0.047 1 89 70 34 GLY H H 7.945 0.029 1 90 70 34 GLY CA C 44.964 0.020 1 91 70 34 GLY N N 104.553 0.028 1 92 71 35 PRO C C 176.902 0.000 1 93 71 35 PRO CA C 62.970 0.000 1 94 71 35 PRO CB C 31.878 0.000 1 95 72 36 LYS H H 8.867 0.032 1 96 72 36 LYS CA C 58.371 0.030 1 97 72 36 LYS CB C 33.057 0.000 1 98 72 36 LYS N N 124.430 0.057 1 99 76 40 ILE C C 174.258 0.000 1 100 76 40 ILE CA C 59.629 0.000 1 101 77 41 TYR H H 8.011 0.033 1 102 77 41 TYR C C 175.353 0.000 1 103 77 41 TYR CA C 60.394 0.081 1 104 77 41 TYR CB C 37.320 0.027 1 105 77 41 TYR N N 115.041 0.035 1 106 78 42 GLU H H 7.661 0.029 1 107 78 42 GLU C C 174.661 0.000 1 108 78 42 GLU CA C 55.554 0.071 1 109 78 42 GLU CB C 32.154 0.000 1 110 78 42 GLU N N 117.687 0.045 1 111 79 43 TRP H H 9.734 0.028 1 112 79 43 TRP C C 176.262 0.000 1 113 79 43 TRP CA C 54.868 0.159 1 114 79 43 TRP CB C 33.443 0.000 1 115 79 43 TRP N N 124.216 0.024 1 116 80 44 ARG H H 8.918 0.030 1 117 80 44 ARG C C 175.495 0.000 1 118 80 44 ARG CA C 54.175 0.060 1 119 80 44 ARG CB C 33.995 0.008 1 120 80 44 ARG N N 120.034 0.033 1 121 81 45 SER H H 8.951 0.025 1 122 81 45 SER C C 173.377 0.000 1 123 81 45 SER CA C 56.094 0.048 1 124 81 45 SER CB C 66.725 0.064 1 125 81 45 SER N N 117.565 0.054 1 126 82 46 THR H H 8.453 0.026 1 127 82 46 THR C C 174.011 0.000 1 128 82 46 THR CA C 60.791 0.091 1 129 82 46 THR CB C 71.160 0.071 1 130 82 46 THR N N 120.767 0.041 1 131 83 47 ILE H H 9.248 0.029 1 132 83 47 ILE C C 175.353 0.000 1 133 83 47 ILE CA C 60.054 0.021 1 134 83 47 ILE CB C 42.308 0.000 1 135 83 47 ILE N N 125.228 0.024 1 136 84 48 LEU H H 8.442 0.031 1 137 84 48 LEU C C 177.696 0.000 1 138 84 48 LEU CA C 53.237 0.073 1 139 84 48 LEU CB C 41.352 0.031 1 140 84 48 LEU N N 126.378 0.043 1 141 85 49 GLY H H 8.862 0.028 1 142 85 49 GLY CA C 44.213 0.035 1 143 85 49 GLY N N 108.311 0.037 1 144 87 51 PRO C C 177.723 0.000 1 145 87 51 PRO CA C 64.063 0.026 1 146 88 52 GLY H H 9.341 0.031 1 147 88 52 GLY C C 173.904 0.000 1 148 88 52 GLY CA C 45.604 0.056 1 149 88 52 GLY N N 113.762 0.067 1 150 89 53 SER H H 7.996 0.035 1 151 89 53 SER C C 176.901 0.000 1 152 89 53 SER CA C 57.781 0.014 1 153 89 53 SER CB C 67.842 0.000 1 154 89 53 SER N N 115.670 0.043 1 155 90 54 VAL H H 8.508 0.031 1 156 90 54 VAL C C 174.932 0.000 1 157 90 54 VAL CA C 63.395 0.128 1 158 90 54 VAL N N 114.269 0.053 1 159 91 55 TYR H H 7.319 0.030 1 160 91 55 TYR C C 175.603 0.000 1 161 91 55 TYR CA C 56.243 0.100 1 162 91 55 TYR CB C 38.911 0.000 1 163 91 55 TYR N N 118.589 0.030 1 164 92 56 GLU H H 7.366 0.031 1 165 92 56 GLU C C 176.925 0.000 1 166 92 56 GLU CA C 58.187 0.078 1 167 92 56 GLU CB C 29.837 0.000 1 168 92 56 GLU N N 122.936 0.016 1 169 93 57 GLY H H 9.290 0.037 1 170 93 57 GLY C C 174.379 0.000 1 171 93 57 GLY CA C 45.161 0.070 1 172 93 57 GLY N N 116.069 0.032 1 173 94 58 GLY H H 8.319 0.033 1 174 94 58 GLY C C 172.891 0.000 1 175 94 58 GLY CA C 45.017 0.053 1 176 94 58 GLY N N 106.956 0.022 1 177 95 59 VAL H H 8.632 0.036 1 178 95 59 VAL C C 173.276 0.000 1 179 95 59 VAL CA C 62.308 0.094 1 180 95 59 VAL CB C 32.807 0.016 1 181 95 59 VAL N N 125.997 0.054 1 182 96 60 PHE H H 8.703 0.025 1 183 96 60 PHE C C 174.166 0.000 1 184 96 60 PHE CA C 56.164 0.081 1 185 96 60 PHE CB C 41.173 0.000 1 186 96 60 PHE N N 123.974 0.037 1 187 97 61 PHE H H 8.983 0.032 1 188 97 61 PHE C C 175.699 0.000 1 189 97 61 PHE CA C 56.213 0.088 1 190 97 61 PHE CB C 41.204 0.000 1 191 97 61 PHE N N 120.113 0.033 1 192 98 62 LEU H H 9.138 0.032 1 193 98 62 LEU C C 176.103 0.000 1 194 98 62 LEU CA C 54.612 0.040 1 195 98 62 LEU CB C 45.053 0.034 1 196 98 62 LEU N N 121.185 0.022 1 197 99 63 ASP H H 8.883 0.027 1 198 99 63 ASP C C 175.233 0.000 1 199 99 63 ASP CA C 54.007 0.074 1 200 99 63 ASP CB C 43.373 0.020 1 201 99 63 ASP N N 122.404 0.047 1 202 100 64 ILE H H 8.150 0.025 1 203 100 64 ILE C C 174.353 0.000 1 204 100 64 ILE CA C 60.056 0.099 1 205 100 64 ILE CB C 41.698 0.082 1 206 100 64 ILE N N 121.912 0.059 1 207 101 65 THR H H 9.018 0.029 1 208 101 65 THR C C 173.757 0.000 1 209 101 65 THR CA C 61.338 0.079 1 210 101 65 THR CB C 71.341 0.000 1 211 101 65 THR N N 124.554 0.031 1 212 102 66 PHE H H 9.277 0.029 1 213 102 66 PHE C C 174.668 0.000 1 214 102 66 PHE CA C 56.973 0.053 1 215 102 66 PHE CB C 42.084 0.165 1 216 102 66 PHE N N 126.235 0.036 1 217 103 67 THR H H 7.814 0.032 1 218 103 67 THR CA C 59.437 0.074 1 219 103 67 THR CB C 69.191 0.000 1 220 103 67 THR N N 111.378 0.031 1 221 105 69 GLU C C 176.774 0.000 1 222 105 69 GLU CA C 56.645 0.000 1 223 106 70 TYR H H 8.181 0.033 1 224 106 70 TYR CA C 58.874 0.061 1 225 106 70 TYR CB C 39.471 0.000 1 226 106 70 TYR N N 125.630 0.022 1 227 107 71 PRO C C 174.796 0.000 1 228 107 71 PRO CA C 63.305 0.081 1 229 108 72 PHE H H 8.930 0.029 1 230 108 72 PHE C C 175.631 0.000 1 231 108 72 PHE CA C 60.781 0.068 1 232 108 72 PHE CB C 38.275 0.000 1 233 108 72 PHE N N 125.461 0.046 1 234 109 73 LYS H H 7.030 0.031 1 235 109 73 LYS CA C 51.997 0.052 1 236 109 73 LYS CB C 34.657 0.000 1 237 109 73 LYS N N 118.236 0.032 1 238 111 75 PRO C C 174.608 0.000 1 239 111 75 PRO CA C 61.500 0.000 1 240 112 76 LYS H H 8.373 0.027 1 241 112 76 LYS C C 175.954 0.000 1 242 112 76 LYS CA C 55.189 0.097 1 243 112 76 LYS CB C 33.055 0.000 1 244 112 76 LYS N N 120.688 0.023 1 245 113 77 VAL H H 8.701 0.037 1 246 113 77 VAL C C 174.253 0.000 1 247 113 77 VAL CA C 61.005 0.052 1 248 113 77 VAL CB C 33.432 0.167 1 249 113 77 VAL N N 128.382 0.033 1 250 114 78 THR H H 8.740 0.028 1 251 114 78 THR C C 174.498 0.000 1 252 114 78 THR CA C 60.169 0.087 1 253 114 78 THR CB C 71.794 0.041 1 254 114 78 THR N N 119.932 0.049 1 255 115 79 PHE H H 10.208 0.028 1 256 115 79 PHE C C 176.083 0.000 1 257 115 79 PHE CA C 59.571 0.049 1 258 115 79 PHE CB C 39.994 0.033 1 259 115 79 PHE N N 128.772 0.047 1 260 116 80 ARG H H 9.196 0.034 1 261 116 80 ARG C C 176.738 0.000 1 262 116 80 ARG CA C 55.977 0.093 1 263 116 80 ARG CB C 30.561 0.124 1 264 116 80 ARG N N 124.479 0.024 1 265 117 81 THR H H 7.319 0.029 1 266 117 81 THR C C 173.763 0.000 1 267 117 81 THR CA C 63.239 0.081 1 268 117 81 THR CB C 71.749 0.046 1 269 117 81 THR N N 118.585 0.028 1 270 118 82 ARG H H 8.647 0.034 1 271 118 82 ARG C C 175.074 0.000 1 272 118 82 ARG CA C 57.493 0.053 1 273 118 82 ARG CB C 30.483 0.018 1 274 118 82 ARG N N 128.185 0.028 1 275 119 83 ILE H H 8.323 0.028 1 276 119 83 ILE C C 171.074 0.000 1 277 119 83 ILE CA C 60.401 0.067 1 278 119 83 ILE CB C 41.262 0.000 1 279 119 83 ILE N N 121.002 0.044 1 280 120 84 TYR H H 8.872 0.031 1 281 120 84 TYR C C 173.003 0.000 1 282 120 84 TYR CA C 57.960 0.105 1 283 120 84 TYR CB C 37.396 0.000 1 284 120 84 TYR N N 132.584 0.029 1 285 121 85 HIS H H 8.184 0.032 1 286 121 85 HIS C C 175.614 0.000 1 287 121 85 HIS CA C 57.127 0.083 1 288 121 85 HIS CB C 35.497 0.008 1 289 121 85 HIS N N 128.886 0.034 1 290 122 86 CYS H H 9.284 0.031 1 291 122 86 CYS C C 175.393 0.000 1 292 122 86 CYS CA C 60.284 0.108 1 293 122 86 CYS CB C 27.563 0.000 1 294 122 86 CYS N N 121.912 0.037 1 295 123 87 ASN H H 11.715 0.027 1 296 123 87 ASN C C 171.301 0.000 1 297 123 87 ASN CA C 55.550 0.073 1 298 123 87 ASN CB C 41.632 0.000 1 299 123 87 ASN N N 125.321 0.026 1 300 124 88 ILE H H 7.378 0.029 1 301 124 88 ILE C C 174.549 0.000 1 302 124 88 ILE CA C 60.266 0.041 1 303 124 88 ILE CB C 41.650 0.058 1 304 124 88 ILE N N 120.509 0.036 1 305 125 89 ASN H H 8.050 0.031 1 306 125 89 ASN CA C 50.642 0.025 1 307 125 89 ASN CB C 39.741 0.000 1 308 125 89 ASN N N 121.420 0.026 1 309 126 90 SER C C 175.882 0.000 1 310 126 90 SER CA C 61.083 0.142 1 311 127 91 GLN H H 7.536 0.034 1 312 127 91 GLN C C 176.107 0.000 1 313 127 91 GLN CA C 55.982 0.045 1 314 127 91 GLN CB C 29.068 0.000 1 315 127 91 GLN N N 119.615 0.039 1 316 128 92 GLY H H 8.338 0.031 1 317 128 92 GLY C C 174.119 0.000 1 318 128 92 GLY CA C 46.317 0.042 1 319 128 92 GLY N N 109.665 0.049 1 320 129 93 VAL H H 7.502 0.027 1 321 129 93 VAL C C 174.094 0.000 1 322 129 93 VAL CA C 62.786 0.057 1 323 129 93 VAL CB C 31.332 0.000 1 324 129 93 VAL N N 121.382 0.028 1 325 130 94 ILE H H 8.282 0.034 1 326 130 94 ILE C C 176.626 0.000 1 327 130 94 ILE CA C 59.061 0.072 1 328 130 94 ILE CB C 41.333 0.040 1 329 130 94 ILE N N 123.324 0.028 1 330 131 95 SER H H 8.643 0.029 1 331 131 95 SER C C 172.758 0.000 1 332 131 95 SER CA C 57.074 0.065 1 333 131 95 SER CB C 62.772 0.000 1 334 131 95 SER N N 122.116 0.034 1 335 132 96 LEU H H 7.079 0.034 1 336 132 96 LEU CA C 53.948 0.091 1 337 132 96 LEU N N 126.345 0.022 1 338 133 97 ASP C C 180.271 0.000 1 339 134 98 ILE H H 8.104 0.036 1 340 134 98 ILE C C 173.537 0.000 1 341 134 98 ILE CA C 64.310 0.026 1 342 134 98 ILE N N 115.898 0.017 1 343 135 99 LEU H H 7.214 0.032 1 344 135 99 LEU C C 176.794 0.000 1 345 135 99 LEU CA C 54.067 0.075 1 346 135 99 LEU CB C 41.724 0.000 1 347 135 99 LEU N N 113.725 0.029 1 348 136 100 LYS H H 7.714 0.030 1 349 136 100 LYS C C 176.120 0.000 1 350 136 100 LYS CA C 56.548 0.061 1 351 136 100 LYS CB C 33.063 0.000 1 352 136 100 LYS N N 122.037 0.053 1 353 137 101 ASP H H 8.464 0.022 1 354 137 101 ASP C C 176.591 0.000 1 355 137 101 ASP CA C 56.308 0.136 1 356 137 101 ASP CB C 40.841 0.000 1 357 137 101 ASP N N 120.594 0.075 1 358 138 102 ASN H H 7.855 0.030 1 359 138 102 ASN C C 174.161 0.000 1 360 138 102 ASN CA C 52.076 0.076 1 361 138 102 ASN CB C 38.688 0.089 1 362 138 102 ASN N N 115.415 0.057 1 363 139 103 TRP H H 7.426 0.033 1 364 139 103 TRP C C 176.176 0.000 1 365 139 103 TRP CA C 59.156 0.083 1 366 139 103 TRP CB C 30.225 0.000 1 367 139 103 TRP N N 120.903 0.029 1 368 140 104 SER H H 5.447 0.088 1 369 140 104 SER CA C 54.481 0.010 1 370 140 104 SER CB C 65.117 0.000 1 371 140 104 SER N N 120.747 0.060 1 372 141 105 PRO C C 175.592 0.000 1 373 141 105 PRO CA C 63.906 0.000 1 374 142 106 ALA H H 7.217 0.041 1 375 142 106 ALA C C 179.126 0.000 1 376 142 106 ALA CA C 52.609 0.184 1 377 142 106 ALA CB C 18.093 0.109 1 378 142 106 ALA N N 118.809 0.071 1 379 143 107 LEU H H 7.284 0.027 1 380 143 107 LEU C C 173.076 0.000 1 381 143 107 LEU CA C 54.909 0.084 1 382 143 107 LEU CB C 42.264 0.000 1 383 143 107 LEU N N 119.478 0.075 1 384 144 108 THR H H 6.050 0.027 1 385 144 108 THR C C 176.669 0.000 1 386 144 108 THR CA C 57.960 0.063 1 387 144 108 THR CB C 73.136 0.000 1 388 144 108 THR N N 101.737 0.037 1 389 145 109 ILE H H 10.377 0.031 1 390 145 109 ILE C C 178.056 0.000 1 391 145 109 ILE CA C 61.074 0.050 1 392 145 109 ILE CB C 36.500 0.029 1 393 145 109 ILE N N 122.702 0.043 1 394 146 110 SER H H 8.347 0.030 1 395 146 110 SER C C 175.778 0.000 1 396 146 110 SER CA C 63.148 0.018 1 397 146 110 SER CB C 62.727 0.000 1 398 146 110 SER N N 117.415 0.055 1 399 LYS 111 LYS H H 7.513 0.032 1 400 LYS 111 LYS C C 180.274 0.000 1 401 LYS 111 LYS CA C 59.134 0.023 1 402 LYS 111 LYS CB C 32.415 0.000 1 403 LYS 111 LYS N N 119.834 0.025 1 404 148 112 VAL H H 8.379 0.031 1 405 148 112 VAL C C 177.692 0.000 1 406 148 112 VAL CA C 67.138 0.110 1 407 148 112 VAL CB C 31.726 0.000 1 408 148 112 VAL N N 121.978 0.025 1 409 149 113 LEU H H 8.606 0.032 1 410 149 113 LEU C C 179.700 0.000 1 411 149 113 LEU CA C 58.697 0.104 1 412 149 113 LEU CB C 40.916 0.000 1 413 149 113 LEU N N 119.499 0.041 1 414 150 114 LEU H H 8.411 0.033 1 415 150 114 LEU C C 180.344 0.000 1 416 150 114 LEU CA C 58.864 0.062 1 417 150 114 LEU CB C 42.117 0.000 1 418 150 114 LEU N N 120.541 0.023 1 419 151 115 SER H H 8.143 0.030 1 420 151 115 SER C C 177.377 0.000 1 421 151 115 SER CA C 62.911 0.030 1 422 151 115 SER N N 117.168 0.036 1 423 152 116 ILE H H 8.377 0.034 1 424 152 116 ILE C C 177.445 0.000 1 425 152 116 ILE CA C 66.076 0.108 1 426 152 116 ILE CB C 37.836 0.000 1 427 152 116 ILE N N 124.408 0.056 1 428 153 117 CYS H H 8.409 0.028 1 429 153 117 CYS C C 177.741 0.000 1 430 153 117 CYS CA C 65.386 0.137 1 431 153 117 CYS CB C 26.593 0.000 1 432 153 117 CYS N N 118.764 0.052 1 433 154 118 SER H H 8.183 0.031 1 434 154 118 SER C C 176.021 0.000 1 435 154 118 SER CA C 61.788 0.118 1 436 154 118 SER CB C 62.701 0.030 1 437 154 118 SER N N 115.209 0.029 1 438 155 119 LEU H H 7.751 0.029 1 439 155 119 LEU C C 179.741 0.000 1 440 155 119 LEU CA C 56.243 0.038 1 441 155 119 LEU CB C 42.748 0.000 1 442 155 119 LEU N N 124.341 0.024 1 443 156 120 LEU H H 7.891 0.033 1 444 156 120 LEU C C 177.897 0.000 1 445 156 120 LEU CA C 58.300 0.048 1 446 156 120 LEU CB C 41.213 0.004 1 447 156 120 LEU N N 118.347 0.040 1 448 157 121 THR H H 7.516 0.031 1 449 157 121 THR C C 174.503 0.000 1 450 157 121 THR CA C 65.493 0.034 1 451 157 121 THR CB C 69.069 0.000 1 452 157 121 THR N N 111.649 0.051 1 453 158 122 ASP H H 8.229 0.031 1 454 158 122 ASP C C 173.636 0.000 1 455 158 122 ASP CA C 53.655 0.042 1 456 158 122 ASP CB C 42.611 0.019 1 457 158 122 ASP N N 122.777 0.037 1 458 159 123 CYS H H 8.134 0.034 1 459 159 123 CYS C C 172.268 0.000 1 460 159 123 CYS CA C 57.225 0.068 1 461 159 123 CYS CB C 27.997 0.009 1 462 159 123 CYS N N 119.470 0.027 1 463 160 124 ASN H H 9.096 0.032 1 464 160 124 ASN CA C 49.466 0.003 1 465 160 124 ASN CB C 38.828 0.000 1 466 160 124 ASN N N 114.228 0.039 1 467 161 125 PRO C C 174.884 0.000 1 468 161 125 PRO CA C 63.910 0.102 1 469 161 125 PRO CB C 31.712 0.000 1 470 162 126 ALA H H 7.242 0.030 1 471 162 126 ALA C C 177.264 0.000 1 472 162 126 ALA CA C 52.711 0.068 1 473 162 126 ALA CB C 18.616 0.076 1 474 162 126 ALA N N 118.855 0.043 1 475 163 127 ASP H H 6.801 0.029 1 476 163 127 ASP CA C 51.362 0.062 1 477 163 127 ASP CB C 41.307 0.000 1 478 163 127 ASP N N 116.785 0.029 1 479 164 128 PRO C C 176.720 0.000 1 480 164 128 PRO CA C 62.863 0.081 1 481 164 128 PRO CB C 32.769 0.000 1 482 165 129 LEU H H 8.587 0.031 1 483 165 129 LEU C C 177.440 0.000 1 484 165 129 LEU CA C 55.801 0.116 1 485 165 129 LEU CB C 44.108 0.020 1 486 165 129 LEU N N 120.433 0.064 1 487 166 130 VAL H H 7.734 0.030 1 488 166 130 VAL CA C 60.880 0.126 1 489 166 130 VAL CB C 31.697 0.000 1 490 166 130 VAL N N 119.703 0.047 1 491 168 132 SER C C 177.495 0.000 1 492 169 133 ILE H H 6.656 0.028 1 493 169 133 ILE C C 177.359 0.000 1 494 169 133 ILE CA C 65.574 0.093 1 495 169 133 ILE CB C 38.603 0.000 1 496 169 133 ILE N N 122.943 0.039 1 497 170 134 ALA H H 7.472 0.032 1 498 170 134 ALA C C 179.081 0.000 1 499 170 134 ALA CA C 55.691 0.080 1 500 170 134 ALA CB C 18.589 0.052 1 501 170 134 ALA N N 123.627 0.030 1 502 171 135 THR H H 8.535 0.031 1 503 171 135 THR C C 177.507 0.000 1 504 171 135 THR CA C 66.724 0.116 1 505 171 135 THR CB C 68.502 0.000 1 506 171 135 THR N N 113.676 0.025 1 507 172 136 GLN H H 7.816 0.031 1 508 172 136 GLN C C 177.387 0.000 1 509 172 136 GLN CA C 59.379 0.062 1 510 172 136 GLN CB C 30.385 0.000 1 511 172 136 GLN N N 125.552 0.038 1 512 173 137 TYR H H 8.856 0.032 1 513 173 137 TYR C C 176.357 0.000 1 514 173 137 TYR CA C 62.717 0.060 1 515 173 137 TYR CB C 38.642 0.000 1 516 173 137 TYR N N 119.610 0.031 1 517 174 138 MET H H 7.485 0.029 1 518 174 138 MET C C 178.584 0.000 1 519 174 138 MET CA C 57.370 0.031 1 520 174 138 MET CB C 33.693 0.000 1 521 174 138 MET N N 111.322 0.052 1 522 175 139 THR H H 8.042 0.030 1 523 175 139 THR C C 174.903 0.000 1 524 175 139 THR CA C 63.027 0.116 1 525 175 139 THR CB C 71.310 0.000 1 526 175 139 THR N N 109.123 0.050 1 527 176 140 ASN H H 8.967 0.032 1 528 176 140 ASN C C 174.224 0.000 1 529 176 140 ASN CA C 51.868 0.030 1 530 176 140 ASN CB C 37.617 0.000 1 531 176 140 ASN N N 125.299 0.035 1 532 177 141 ARG H H 8.394 0.035 1 533 177 141 ARG C C 177.655 0.000 1 534 177 141 ARG CA C 58.444 0.043 1 535 177 141 ARG N N 124.864 0.041 1 536 178 142 ALA H H 8.547 0.033 1 537 178 142 ALA C C 181.183 0.000 1 538 178 142 ALA CA C 55.385 0.081 1 539 178 142 ALA CB C 17.985 0.000 1 540 178 142 ALA N N 118.854 0.024 1 541 179 143 GLU H H 7.271 0.030 1 542 179 143 GLU C C 178.278 0.000 1 543 179 143 GLU CA C 58.338 0.062 1 544 179 143 GLU CB C 30.059 0.000 1 545 179 143 GLU N N 119.563 0.034 1 546 180 144 HIS H H 7.955 0.031 1 547 180 144 HIS C C 177.013 0.000 1 548 180 144 HIS CA C 60.110 0.141 1 549 180 144 HIS CB C 28.612 0.000 1 550 180 144 HIS N N 119.692 0.050 1 551 181 145 ASP H H 8.944 0.030 1 552 181 145 ASP C C 177.975 0.000 1 553 181 145 ASP CA C 57.459 0.118 1 554 181 145 ASP CB C 39.323 0.000 1 555 181 145 ASP N N 119.299 0.044 1 556 182 146 ARG H H 7.868 0.031 1 557 182 146 ARG C C 179.964 0.000 1 558 182 146 ARG CA C 60.062 0.073 1 559 182 146 ARG CB C 30.629 0.047 1 560 182 146 ARG N N 121.076 0.030 1 561 183 147 MET H H 7.971 0.029 1 562 183 147 MET C C 177.731 0.000 1 563 183 147 MET CA C 57.515 0.097 1 564 183 147 MET CB C 30.018 0.000 1 565 183 147 MET N N 120.051 0.026 1 566 184 148 ALA H H 8.526 0.031 1 567 184 148 ALA C C 182.339 0.000 1 568 184 148 ALA CA C 55.756 0.053 1 569 184 148 ALA CB C 18.251 0.000 1 570 184 148 ALA N N 121.982 0.033 1 571 185 149 ARG H H 8.425 0.032 1 572 185 149 ARG C C 179.574 0.000 1 573 185 149 ARG CA C 60.475 0.028 1 574 185 149 ARG CB C 30.150 0.000 1 575 185 149 ARG N N 119.837 0.053 1 576 186 150 GLN H H 8.278 0.030 1 577 186 150 GLN C C 179.658 0.000 1 578 186 150 GLN CA C 59.520 0.068 1 579 186 150 GLN CB C 28.815 0.000 1 580 186 150 GLN N N 121.824 0.038 1 581 187 151 TRP H H 9.535 0.030 1 582 187 151 TRP C C 181.069 0.000 1 583 187 151 TRP CA C 61.671 0.048 1 584 187 151 TRP CB C 29.015 0.000 1 585 187 151 TRP N N 120.913 0.029 1 586 188 152 THR H H 8.589 0.032 1 587 188 152 THR C C 176.022 0.000 1 588 188 152 THR CA C 68.393 0.064 1 589 188 152 THR CB C 72.732 0.000 1 590 188 152 THR N N 123.977 0.033 1 591 189 153 LYS H H 7.611 0.031 1 592 189 153 LYS C C 178.404 0.000 1 593 189 153 LYS CA C 58.608 0.061 1 594 189 153 LYS CB C 32.278 0.053 1 595 189 153 LYS N N 120.283 0.028 1 596 190 154 ARG H H 8.085 0.030 1 597 190 154 ARG C C 178.302 0.000 1 598 190 154 ARG CA C 58.639 0.091 1 599 190 154 ARG CB C 31.223 0.000 1 600 190 154 ARG N N 115.927 0.025 1 601 191 155 TYR H H 8.084 0.029 1 602 191 155 TYR C C 176.251 0.000 1 603 191 155 TYR CA C 58.016 0.103 1 604 191 155 TYR CB C 40.699 0.000 1 605 191 155 TYR N N 112.254 0.057 1 606 192 156 ALA H H 7.924 0.027 1 607 192 156 ALA C C 176.087 0.000 1 608 192 156 ALA CA C 51.339 0.053 1 609 192 156 ALA CB C 20.880 0.014 1 610 192 156 ALA N N 124.108 0.049 1 611 193 157 THR H H 7.146 0.028 1 612 193 157 THR CA C 62.781 0.063 1 613 193 157 THR CB C 71.630 0.000 1 614 193 157 THR N N 114.465 0.024 1 stop_ save_