data_27799 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N backbone chemical shift assignments of an Ube2S-ubiquitin -conjugate ; _BMRB_accession_number 27799 _BMRB_flat_file_name bmr27799.str _Entry_type original _Submission_date 2019-02-22 _Accession_date 2019-02-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schweimer Kristian . . 2 Liess Anna K.L. . 3 Lorenz Sonja . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 143 "13C chemical shifts" 162 "15N chemical shifts" 144 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-09-20 update BMRB 'update entry citation' 2019-06-27 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17437 '1H, 13C and 15N backbone chemical shift assignments of the UBC domain of Ube2S WT' 27798 '1H, 13C and 15N backbone chemical shift assignments of a mutated variant of UBE2S' stop_ _Original_release_date 2019-02-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Autoinhibition Mechanism of the Ubiquitin-Conjugating Enzyme UBE2S by Autoubiquitination ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31230944 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liess Anna . . 2 Kucerova Alena . . 3 Schweimer Kristian . . 4 Yu Lu . . 5 Roumeliotis Theodoros I. . 6 Diebold Mathias . . 7 Dybkov Olexandr . . 8 Sotriffer Christoph . . 9 Urlaub Henning . . 10 Choudhary Jyoti S. . 11 Mansfeld Jorg . . 12 Lorenz Sonja . . stop_ _Journal_abbreviation Structure _Journal_volume 27 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1195 _Page_last 1210 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name UBE2S-Ubiquitin-conjugate _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label UBE2S $UBE2S Ubiquitin $Ubiquitin stop_ _System_molecular_weight 25948.88 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'UBE2S UBC C95S,K100C, C118M-Ubiquitin G76C-conjugate' save_ ######################## # Monomeric polymers # ######################## save_UBE2S _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common UBE2S _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'ubiquitin-conjugating enzyme' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 156 _Mol_residue_sequence ; MNSNVENLPPHIIRLVYKEV TTLTADPPDGIKVFPNEEDL TDLQVTIEGPEGTPYAGGLF RMKLLLGKDFPASPPKGYFL TKIFHPNVGANGEISVNVLC RDWTAELGIRHVLLTIKMLL IHPNPESALNEEAGRLLLEN YEEYAARARLLTEIHG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ASN 3 3 SER 4 4 ASN 5 5 VAL 6 6 GLU 7 7 ASN 8 8 LEU 9 9 PRO 10 10 PRO 11 11 HIS 12 12 ILE 13 13 ILE 14 14 ARG 15 15 LEU 16 16 VAL 17 17 TYR 18 18 LYS 19 19 GLU 20 20 VAL 21 21 THR 22 22 THR 23 23 LEU 24 24 THR 25 25 ALA 26 26 ASP 27 27 PRO 28 28 PRO 29 29 ASP 30 30 GLY 31 31 ILE 32 32 LYS 33 33 VAL 34 34 PHE 35 35 PRO 36 36 ASN 37 37 GLU 38 38 GLU 39 39 ASP 40 40 LEU 41 41 THR 42 42 ASP 43 43 LEU 44 44 GLN 45 45 VAL 46 46 THR 47 47 ILE 48 48 GLU 49 49 GLY 50 50 PRO 51 51 GLU 52 52 GLY 53 53 THR 54 54 PRO 55 55 TYR 56 56 ALA 57 57 GLY 58 58 GLY 59 59 LEU 60 60 PHE 61 61 ARG 62 62 MET 63 63 LYS 64 64 LEU 65 65 LEU 66 66 LEU 67 67 GLY 68 68 LYS 69 69 ASP 70 70 PHE 71 71 PRO 72 72 ALA 73 73 SER 74 74 PRO 75 75 PRO 76 76 LYS 77 77 GLY 78 78 TYR 79 79 PHE 80 80 LEU 81 81 THR 82 82 LYS 83 83 ILE 84 84 PHE 85 85 HIS 86 86 PRO 87 87 ASN 88 88 VAL 89 89 GLY 90 90 ALA 91 91 ASN 92 92 GLY 93 93 GLU 94 94 ILE 95 95 SER 96 96 VAL 97 97 ASN 98 98 VAL 99 99 LEU 100 100 CYS 101 101 ARG 102 102 ASP 103 103 TRP 104 104 THR 105 105 ALA 106 106 GLU 107 107 LEU 108 108 GLY 109 109 ILE 110 110 ARG 111 111 HIS 112 112 VAL 113 113 LEU 114 114 LEU 115 115 THR 116 116 ILE 117 117 LYS 118 118 MET 119 119 LEU 120 120 LEU 121 121 ILE 122 122 HIS 123 123 PRO 124 124 ASN 125 125 PRO 126 126 GLU 127 127 SER 128 128 ALA 129 129 LEU 130 130 ASN 131 131 GLU 132 132 GLU 133 133 ALA 134 134 GLY 135 135 ARG 136 136 LEU 137 137 LEU 138 138 LEU 139 139 GLU 140 140 ASN 141 141 TYR 142 142 GLU 143 143 GLU 144 144 TYR 145 145 ALA 146 146 ALA 147 147 ARG 148 148 ALA 149 149 ARG 150 150 LEU 151 151 LEU 152 152 THR 153 153 GLU 154 154 ILE 155 155 HIS 156 156 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ubiquitin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ubiquitin _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'ubiquitin-conjugating enzyme' stop_ _Details . _Residue_count 76 _Mol_residue_sequence ; MQIFVKTLTGKTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKESTLHLVLRLRGC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 201 MET 2 202 GLN 3 203 ILE 4 204 PHE 5 205 VAL 6 206 LYS 7 207 THR 8 208 LEU 9 209 THR 10 210 GLY 11 211 LYS 12 212 THR 13 213 ILE 14 214 THR 15 215 LEU 16 216 GLU 17 217 VAL 18 218 GLU 19 219 PRO 20 220 SER 21 221 ASP 22 222 THR 23 223 ILE 24 224 GLU 25 225 ASN 26 226 VAL 27 227 LYS 28 228 ALA 29 229 LYS 30 230 ILE 31 231 GLN 32 232 ASP 33 233 LYS 34 234 GLU 35 235 GLY 36 236 ILE 37 237 PRO 38 238 PRO 39 239 ASP 40 240 GLN 41 241 GLN 42 242 ARG 43 243 LEU 44 244 ILE 45 245 PHE 46 246 ALA 47 247 GLY 48 248 LYS 49 249 GLN 50 250 LEU 51 251 GLU 52 252 ASP 53 253 GLY 54 254 ARG 55 255 THR 56 256 LEU 57 257 SER 58 258 ASP 59 259 TYR 60 260 ASN 61 261 ILE 62 262 GLN 63 263 LYS 64 264 GLU 65 265 SER 66 266 THR 67 267 LEU 68 268 HIS 69 269 LEU 70 270 VAL 71 271 LEU 72 272 ARG 73 273 LEU 74 274 ARG 75 275 GLY 76 276 CYS 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 $UBE2S 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 _Details $UBE2S 'recombinant technology' . Escherichia coli . 'modified pSKB2 vector' 'For plasmid details, see Wickliffe et al., Cell 2011' 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 $UBE2S 0.46 mM '[U-100% 13C; U-100% 15N]' $Ubiquitin 0.46 mM '[U-100% 13C; U-100% 15N]' D2O 10 % 'natural abundance' 'sodium phosphate' 75 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'equipped 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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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' 75 . mM pH 7.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl carbons' ppm 0 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1.00000000 'liquid anhydrous ammonia' N 15 nitrogen ppm 0 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' 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 UBE2S _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 4 4 ASN CA C 53.72 0.20 1 2 5 5 VAL H H 8.05 0.03 1 3 5 5 VAL CA C 62.92 0.20 1 4 5 5 VAL N N 119.58 0.20 1 5 6 6 GLU H H 8.34 0.03 1 6 6 6 GLU CA C 56.62 0.20 1 7 6 6 GLU N N 122.72 0.20 1 8 8 8 LEU H H 8.16 0.03 1 9 8 8 LEU CA C 52.98 0.20 1 10 8 8 LEU N N 122.03 0.20 1 11 12 12 ILE H H 7.06 0.03 1 12 12 12 ILE CA C 61.61 0.20 1 13 12 12 ILE N N 122.24 0.20 1 14 13 13 ILE H H 7.76 0.03 1 15 13 13 ILE CA C 64.80 0.20 1 16 13 13 ILE N N 121.54 0.20 1 17 14 14 ARG H H 7.77 0.03 1 18 14 14 ARG CA C 59.64 0.20 1 19 14 14 ARG N N 116.87 0.20 1 20 15 15 LEU H H 7.41 0.03 1 21 15 15 LEU CA C 58.31 0.20 1 22 15 15 LEU N N 120.57 0.20 1 23 17 17 TYR H H 8.87 0.03 1 24 17 17 TYR CA C 62.00 0.20 1 25 17 17 TYR N N 119.69 0.20 1 26 20 20 VAL H H 9.15 0.03 1 27 20 20 VAL CA C 67.49 0.20 1 28 20 20 VAL N N 118.98 0.20 1 29 21 21 THR H H 8.23 0.03 1 30 21 21 THR CA C 66.89 0.20 1 31 21 21 THR N N 116.11 0.20 1 32 22 22 THR H H 7.76 0.03 1 33 22 22 THR CA C 66.19 0.20 1 34 22 22 THR N N 117.39 0.20 1 35 23 23 LEU H H 8.05 0.03 1 36 23 23 LEU CA C 57.45 0.20 1 37 23 23 LEU N N 122.75 0.20 1 38 24 24 THR H H 7.93 0.03 1 39 24 24 THR CA C 65.06 0.20 1 40 24 24 THR N N 110.61 0.20 1 41 25 25 ALA H H 7.33 0.03 1 42 25 25 ALA CA C 53.84 0.20 1 43 25 25 ALA N N 122.83 0.20 1 44 26 26 ASP H H 7.75 0.03 1 45 26 26 ASP CA C 51.78 0.20 1 46 26 26 ASP N N 115.66 0.20 1 47 28 28 PRO CA C 61.68 0.20 1 48 29 29 ASP H H 8.28 0.03 1 49 29 29 ASP CA C 56.30 0.20 1 50 29 29 ASP N N 120.21 0.20 1 51 31 31 ILE CA C 59.88 0.20 1 52 32 32 LYS H H 8.48 0.03 1 53 32 32 LYS CA C 54.70 0.20 1 54 32 32 LYS N N 125.24 0.20 1 55 33 33 VAL CA C 60.53 0.20 1 56 34 34 PHE H H 8.73 0.03 1 57 34 34 PHE CA C 54.91 0.20 1 58 34 34 PHE N N 123.21 0.20 1 59 35 35 PRO CA C 62.81 0.20 1 60 36 36 ASN H H 8.87 0.03 1 61 36 36 ASN CA C 52.30 0.20 1 62 36 36 ASN N N 121.68 0.20 1 63 37 37 GLU H H 9.02 0.03 1 64 37 37 GLU CA C 58.91 0.20 1 65 37 37 GLU N N 124.03 0.20 1 66 38 38 GLU H H 8.16 0.03 1 67 38 38 GLU CA C 57.13 0.20 1 68 38 38 GLU N N 116.22 0.20 1 69 39 39 ASP H H 7.54 0.03 1 70 39 39 ASP CA C 53.77 0.20 1 71 39 39 ASP N N 117.54 0.20 1 72 40 40 LEU H H 8.63 0.03 1 73 40 40 LEU CA C 56.31 0.20 1 74 40 40 LEU N N 125.85 0.20 1 75 41 41 THR H H 7.97 0.03 1 76 41 41 THR CA C 62.65 0.20 1 77 41 41 THR N N 103.33 0.20 1 78 42 42 ASP H H 7.24 0.03 1 79 42 42 ASP CA C 52.71 0.20 1 80 42 42 ASP N N 122.37 0.20 1 81 43 43 LEU H H 8.61 0.03 1 82 43 43 LEU CA C 53.93 0.20 1 83 43 43 LEU N N 124.81 0.20 1 84 44 44 GLN CA C 55.30 0.20 1 85 45 45 VAL H H 8.73 0.03 1 86 45 45 VAL CA C 59.62 0.20 1 87 45 45 VAL N N 121.59 0.20 1 88 46 46 THR H H 9.38 0.03 1 89 46 46 THR CA C 60.44 0.20 1 90 46 46 THR N N 117.10 0.20 1 91 47 47 ILE H H 9.18 0.03 1 92 47 47 ILE CA C 59.67 0.20 1 93 47 47 ILE N N 122.24 0.20 1 94 48 48 GLU H H 8.80 0.03 1 95 48 48 GLU N N 127.89 0.20 1 96 49 49 GLY H H 9.54 0.03 1 97 49 49 GLY CA C 44.24 0.20 1 98 49 49 GLY N N 112.69 0.20 1 99 51 51 GLU H H 9.05 0.03 1 100 51 51 GLU CA C 57.93 0.20 1 101 51 51 GLU N N 124.85 0.20 1 102 52 52 GLY CA C 45.87 0.20 1 103 53 53 THR H H 7.58 0.03 1 104 53 53 THR CA C 59.54 0.20 1 105 53 53 THR N N 108.46 0.20 1 106 54 54 PRO CA C 63.75 0.20 1 107 55 55 TYR H H 6.93 0.03 1 108 55 55 TYR CA C 55.96 0.20 1 109 55 55 TYR N N 114.02 0.20 1 110 56 56 ALA H H 7.28 0.03 1 111 56 56 ALA CA C 53.74 0.20 1 112 56 56 ALA N N 123.23 0.20 1 113 57 57 GLY H H 8.72 0.03 1 114 57 57 GLY CA C 45.30 0.20 1 115 57 57 GLY N N 111.84 0.20 1 116 58 58 GLY H H 8.28 0.03 1 117 58 58 GLY CA C 44.56 0.20 1 118 58 58 GLY N N 107.16 0.20 1 119 59 59 LEU H H 9.28 0.03 1 120 59 59 LEU CA C 54.03 0.20 1 121 59 59 LEU N N 126.87 0.20 1 122 60 60 PHE H H 8.81 0.03 1 123 60 60 PHE CA C 57.35 0.20 1 124 60 60 PHE N N 123.68 0.20 1 125 61 61 ARG H H 9.37 0.03 1 126 61 61 ARG CA C 55.38 0.20 1 127 61 61 ARG N N 123.72 0.20 1 128 62 62 MET H H 9.48 0.03 1 129 62 62 MET CA C 54.40 0.20 1 130 62 62 MET N N 124.14 0.20 1 131 63 63 LYS H H 9.02 0.03 1 132 63 63 LYS CA C 54.40 0.20 1 133 63 63 LYS N N 120.66 0.20 1 134 64 64 LEU H H 8.95 0.03 1 135 64 64 LEU CA C 52.31 0.20 1 136 64 64 LEU N N 124.07 0.20 1 137 65 65 LEU H H 9.01 0.03 1 138 65 65 LEU CA C 53.00 0.20 1 139 65 65 LEU N N 123.57 0.20 1 140 66 66 LEU H H 8.97 0.03 1 141 66 66 LEU CA C 55.25 0.20 1 142 66 66 LEU N N 126.39 0.20 1 143 67 67 GLY H H 8.04 0.03 1 144 67 67 GLY CA C 44.39 0.20 1 145 67 67 GLY N N 108.18 0.20 1 146 68 68 LYS H H 8.37 0.03 1 147 68 68 LYS CA C 58.13 0.20 1 148 68 68 LYS N N 116.97 0.20 1 149 69 69 ASP H H 8.47 0.03 1 150 69 69 ASP CA C 52.93 0.20 1 151 69 69 ASP N N 116.18 0.20 1 152 70 70 PHE H H 7.68 0.03 1 153 70 70 PHE CA C 56.90 0.20 1 154 70 70 PHE N N 124.93 0.20 1 155 72 72 ALA H H 8.60 0.03 1 156 72 72 ALA CA C 55.50 0.20 1 157 72 72 ALA N N 128.24 0.20 1 158 73 73 SER H H 7.62 0.03 1 159 73 73 SER CA C 55.05 0.20 1 160 73 73 SER N N 111.40 0.20 1 161 77 77 GLY CA C 44.40 0.20 1 162 78 78 TYR H H 8.60 0.03 1 163 78 78 TYR CA C 56.20 0.20 1 164 78 78 TYR N N 118.44 0.20 1 165 79 79 PHE H H 10.02 0.03 1 166 79 79 PHE CA C 60.60 0.20 1 167 79 79 PHE N N 122.84 0.20 1 168 80 80 LEU CA C 55.40 0.20 1 169 81 81 THR H H 7.47 0.03 1 170 81 81 THR CA C 63.11 0.20 1 171 81 81 THR N N 118.42 0.20 1 172 82 82 LYS H H 8.48 0.03 1 173 82 82 LYS CA C 57.44 0.20 1 174 82 82 LYS N N 127.69 0.20 1 175 83 83 ILE H H 8.16 0.03 1 176 83 83 ILE CA C 60.07 0.20 1 177 83 83 ILE N N 120.86 0.20 1 178 84 84 PHE H H 8.41 0.03 1 179 84 84 PHE CA C 56.65 0.20 1 180 84 84 PHE N N 127.98 0.20 1 181 85 85 HIS H H 9.49 0.03 1 182 85 85 HIS CA C 55.39 0.20 1 183 85 85 HIS N N 129.90 0.20 1 184 87 87 ASN CA C 54.33 0.20 1 185 88 88 VAL H H 7.39 0.03 1 186 88 88 VAL CA C 60.81 0.20 1 187 88 88 VAL N N 118.56 0.20 1 188 89 89 GLY H H 9.44 0.03 1 189 89 89 GLY CA C 44.65 0.20 1 190 89 89 GLY N N 113.08 0.20 1 191 91 91 ASN H H 8.70 0.03 1 192 91 91 ASN CA C 52.41 0.20 1 193 91 91 ASN N N 115.01 0.20 1 194 92 92 GLY H H 8.17 0.03 1 195 92 92 GLY CA C 45.54 0.20 1 196 92 92 GLY N N 107.39 0.20 1 197 93 93 GLU H H 8.80 0.03 1 198 93 93 GLU CA C 57.50 0.20 1 199 93 93 GLU N N 123.08 0.20 1 200 110 110 ARG H H 9.52 0.03 1 201 110 110 ARG CA C 61.10 0.20 1 202 110 110 ARG N N 121.59 0.20 1 203 116 116 ILE CA C 65.80 0.20 1 204 117 117 LYS H H 7.89 0.03 1 205 117 117 LYS CA C 61.05 0.20 1 206 117 117 LYS N N 119.37 0.20 1 207 120 120 LEU H H 7.63 0.03 1 208 120 120 LEU CA C 58.42 0.20 1 209 120 120 LEU N N 118.40 0.20 1 210 121 121 ILE H H 7.04 0.03 1 211 121 121 ILE CA C 63.57 0.20 1 212 121 121 ILE N N 116.94 0.20 1 213 123 123 PRO CA C 62.64 0.20 1 214 124 124 ASN H H 9.00 0.03 1 215 124 124 ASN CA C 49.90 0.20 1 216 124 124 ASN N N 118.85 0.20 1 217 127 127 SER CA C 56.30 0.20 1 218 128 128 ALA H H 7.64 0.03 1 219 128 128 ALA CA C 52.82 0.20 1 220 128 128 ALA N N 123.99 0.20 1 221 129 129 LEU H H 8.00 0.03 1 222 129 129 LEU CA C 55.70 0.20 1 223 129 129 LEU N N 122.19 0.20 1 224 130 130 ASN CA C 51.58 0.20 1 225 131 131 GLU H H 8.84 0.03 1 226 131 131 GLU CA C 59.60 0.20 1 227 131 131 GLU N N 124.19 0.20 1 228 132 132 GLU H H 8.32 0.03 1 229 132 132 GLU CA C 59.39 0.20 1 230 132 132 GLU N N 121.03 0.20 1 231 133 133 ALA H H 7.20 0.03 1 232 133 133 ALA CA C 54.88 0.20 1 233 133 133 ALA N N 119.12 0.20 1 234 134 134 GLY H H 8.21 0.03 1 235 134 134 GLY CA C 47.50 0.20 1 236 134 134 GLY N N 102.88 0.20 1 237 137 137 LEU H H 7.82 0.03 1 238 137 137 LEU CA C 59.06 0.20 1 239 137 137 LEU N N 118.25 0.20 1 240 138 138 LEU H H 6.85 0.03 1 241 138 138 LEU CA C 56.54 0.20 1 242 138 138 LEU N N 113.03 0.20 1 243 139 139 GLU H H 8.50 0.03 1 244 139 139 GLU CA C 58.07 0.20 1 245 139 139 GLU N N 117.61 0.20 1 246 140 140 ASN H H 9.17 0.03 1 247 140 140 ASN CA C 52.57 0.20 1 248 140 140 ASN N N 118.53 0.20 1 249 141 141 TYR H H 9.15 0.03 1 250 141 141 TYR CA C 63.50 0.20 1 251 141 141 TYR N N 126.76 0.20 1 252 142 142 GLU H H 8.73 0.03 1 253 142 142 GLU CA C 59.86 0.20 1 254 142 142 GLU N N 115.69 0.20 1 255 143 143 GLU H H 7.57 0.03 1 256 143 143 GLU CA C 58.53 0.20 1 257 143 143 GLU N N 121.07 0.20 1 258 144 144 TYR N N 61.07 0.20 1 259 145 145 ALA H H 8.76 0.03 1 260 145 145 ALA CA C 54.76 0.20 1 261 145 145 ALA N N 121.51 0.20 1 262 146 146 ALA H H 7.81 0.03 1 263 146 146 ALA CA C 55.04 0.20 1 264 146 146 ALA N N 119.71 0.20 1 265 147 147 ARG H H 7.80 0.03 1 266 147 147 ARG CA C 58.42 0.20 1 267 147 147 ARG N N 119.40 0.20 1 268 148 148 ALA H H 8.45 0.03 1 269 148 148 ALA CA C 54.97 0.20 1 270 148 148 ALA N N 120.38 0.20 1 271 151 151 LEU H H 7.65 0.03 1 272 151 151 LEU CA C 57.58 0.20 1 273 151 151 LEU N N 116.07 0.20 1 274 152 152 THR H H 7.93 0.03 1 275 152 152 THR CA C 67.17 0.20 1 276 152 152 THR N N 121.09 0.20 1 277 153 153 GLU H H 8.30 0.03 1 278 153 153 GLU CA C 58.49 0.20 1 279 153 153 GLU N N 124.18 0.20 1 280 154 154 ILE H H 7.87 0.03 1 281 154 154 ILE CA C 63.37 0.20 1 282 154 154 ILE N N 118.72 0.20 1 283 156 156 GLY H H 8.21 0.03 1 284 156 156 GLY CA C 45.98 0.20 1 285 156 156 GLY N N 115.65 0.20 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' 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 Ubiquitin _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 1 202 2 GLN H H 8.97 0.03 1 2 202 2 GLN CA C 55.00 0.20 1 3 202 2 GLN N N 122.94 0.20 1 4 203 3 ILE H H 8.30 0.03 1 5 203 3 ILE CA C 59.68 0.20 1 6 203 3 ILE N N 114.90 0.20 1 7 204 4 PHE H H 8.55 0.03 1 8 204 4 PHE CA C 55.23 0.20 1 9 204 4 PHE N N 118.81 0.20 1 10 205 5 VAL H H 9.35 0.03 1 11 205 5 VAL CA C 60.52 0.20 1 12 205 5 VAL N N 121.93 0.20 1 13 206 6 LYS H H 8.99 0.03 1 14 206 6 LYS CA C 54.32 0.20 1 15 206 6 LYS N N 127.91 0.20 1 16 209 9 THR H H 7.63 0.03 1 17 209 9 THR CA C 61.35 0.20 1 18 209 9 THR N N 105.19 0.20 1 19 210 10 GLY H H 7.76 0.03 1 20 210 10 GLY CA C 45.54 0.20 1 21 210 10 GLY N N 109.08 0.20 1 22 211 11 LYS H H 7.35 0.03 1 23 211 11 LYS CA C 56.33 0.20 1 24 211 11 LYS N N 122.14 0.20 1 25 212 12 THR H H 8.68 0.03 1 26 212 12 THR CA C 62.50 0.20 1 27 212 12 THR N N 120.82 0.20 1 28 214 14 THR CA C 62.38 0.20 1 29 215 15 LEU H H 8.68 0.03 1 30 215 15 LEU CA C 52.76 0.20 1 31 215 15 LEU N N 125.49 0.20 1 32 216 16 GLU H H 8.14 0.03 1 33 216 16 GLU CA C 54.94 0.20 1 34 216 16 GLU N N 122.62 0.20 1 35 217 17 VAL H H 8.96 0.03 1 36 217 17 VAL CA C 58.48 0.20 1 37 217 17 VAL N N 117.77 0.20 1 38 218 18 GLU H H 8.66 0.03 1 39 218 18 GLU CA C 52.77 0.20 1 40 218 18 GLU N N 119.39 0.20 1 41 219 19 PRO CA C 65.31 0.20 1 42 220 20 SER H H 7.04 0.03 1 43 220 20 SER CA C 57.42 0.20 1 44 220 20 SER N N 103.48 0.20 1 45 221 21 ASP CA C 55.90 0.20 1 46 222 22 THR H H 7.88 0.03 1 47 222 22 THR CA C 59.69 0.20 1 48 222 22 THR N N 109.10 0.20 1 49 223 23 ILE H H 8.53 0.03 1 50 223 23 ILE CA C 62.35 0.20 1 51 223 23 ILE N N 121.54 0.20 1 52 224 24 GLU CA C 60.60 0.20 1 53 225 25 ASN H H 7.93 0.03 1 54 225 25 ASN CA C 56.01 0.20 1 55 225 25 ASN N N 121.54 0.20 1 56 226 26 VAL H H 8.13 0.03 1 57 226 26 VAL CA C 67.76 0.20 1 58 226 26 VAL N N 122.38 0.20 1 59 227 27 LYS H H 8.56 0.03 1 60 227 27 LYS CA C 59.31 0.20 1 61 227 27 LYS N N 119.05 0.20 1 62 228 28 ALA H H 7.98 0.03 1 63 228 28 ALA CA C 55.37 0.20 1 64 228 28 ALA N N 123.54 0.20 1 65 229 29 LYS H H 7.90 0.03 1 66 229 29 LYS CA C 59.83 0.20 1 67 229 29 LYS N N 120.43 0.20 1 68 230 30 ILE H H 8.27 0.03 1 69 230 30 ILE CA C 66.18 0.20 1 70 230 30 ILE N N 121.48 0.20 1 71 231 31 GLN H H 8.55 0.03 1 72 231 31 GLN CA C 60.10 0.20 1 73 231 31 GLN N N 123.66 0.20 1 74 232 32 ASP H H 8.07 0.03 1 75 232 32 ASP CA C 57.49 0.20 1 76 232 32 ASP N N 119.98 0.20 1 77 233 33 LYS H H 7.48 0.03 1 78 233 33 LYS CA C 58.30 0.20 1 79 233 33 LYS N N 115.71 0.20 1 80 234 34 GLU H H 8.71 0.03 1 81 234 34 GLU CA C 55.34 0.20 1 82 234 34 GLU N N 114.21 0.20 1 83 235 35 GLY H H 8.49 0.03 1 84 235 35 GLY CA C 46.06 0.20 1 85 235 35 GLY N N 108.93 0.20 1 86 236 36 ILE H H 6.14 0.03 1 87 236 36 ILE N N 120.43 0.20 1 88 238 38 PRO CA C 66.21 0.20 1 89 239 39 ASP H H 8.53 0.03 1 90 239 39 ASP CA C 55.79 0.20 1 91 239 39 ASP N N 113.71 0.20 1 92 240 40 GLN H H 7.81 0.03 1 93 240 40 GLN CA C 55.59 0.20 1 94 240 40 GLN N N 116.97 0.20 1 95 241 41 GLN H H 7.47 0.03 1 96 241 41 GLN CA C 56.75 0.20 1 97 241 41 GLN N N 118.06 0.20 1 98 242 42 ARG CA C 55.20 0.20 1 99 243 43 LEU H H 8.82 0.03 1 100 243 43 LEU CA C 53.03 0.20 1 101 243 43 LEU N N 124.78 0.20 1 102 244 44 ILE H H 9.20 0.03 1 103 244 44 ILE CA C 58.32 0.20 1 104 244 44 ILE N N 122.68 0.20 1 105 245 45 PHE H H 8.81 0.03 1 106 245 45 PHE CA C 56.86 0.20 1 107 245 45 PHE N N 125.45 0.20 1 108 246 46 ALA H H 8.85 0.03 1 109 246 46 ALA N N 132.60 0.20 1 110 247 47 GLY H H 8.26 0.03 1 111 247 47 GLY N N 101.68 0.20 1 112 249 49 GLN CA C 55.60 0.20 1 113 250 50 LEU H H 8.57 0.03 1 114 250 50 LEU CA C 54.14 0.20 1 115 250 50 LEU N N 126.07 0.20 1 116 251 51 GLU H H 8.42 0.03 1 117 251 51 GLU CA C 56.10 0.20 1 118 251 51 GLU N N 123.21 0.20 1 119 252 52 ASP H H 8.18 0.03 1 120 252 52 ASP CA C 56.70 0.20 1 121 252 52 ASP N N 120.59 0.20 1 122 253 53 GLY CA C 45.20 0.20 1 123 254 54 ARG H H 7.47 0.03 1 124 254 54 ARG CA C 54.36 0.20 1 125 254 54 ARG N N 119.50 0.20 1 126 255 55 THR H H 8.83 0.03 1 127 255 55 THR CA C 59.73 0.20 1 128 255 55 THR N N 108.87 0.20 1 129 256 56 LEU H H 8.15 0.03 1 130 256 56 LEU CA C 58.66 0.20 1 131 256 56 LEU N N 118.17 0.20 1 132 257 57 SER H H 8.49 0.03 1 133 257 57 SER CA C 61.14 0.20 1 134 257 57 SER N N 113.55 0.20 1 135 258 58 ASP H H 7.96 0.03 1 136 258 58 ASP CA C 57.46 0.20 1 137 258 58 ASP N N 124.74 0.20 1 138 259 59 TYR H H 7.26 0.03 1 139 259 59 TYR CA C 58.38 0.20 1 140 259 59 TYR N N 115.89 0.20 1 141 260 60 ASN H H 8.16 0.03 1 142 260 60 ASN CA C 54.14 0.20 1 143 260 60 ASN N N 116.05 0.20 1 144 261 61 ILE H H 7.27 0.03 1 145 261 61 ILE CA C 62.56 0.20 1 146 261 61 ILE N N 119.11 0.20 1 147 262 62 GLN H H 7.65 0.03 1 148 262 62 GLN CA C 53.59 0.20 1 149 262 62 GLN N N 125.02 0.20 1 150 263 63 LYS H H 8.49 0.03 1 151 263 63 LYS CA C 57.93 0.20 1 152 263 63 LYS N N 120.64 0.20 1 153 264 64 GLU H H 9.30 0.03 1 154 264 64 GLU CA C 58.20 0.20 1 155 264 64 GLU N N 114.89 0.20 1 156 265 65 SER H H 7.66 0.03 1 157 265 65 SER CA C 61.02 0.20 1 158 265 65 SER N N 115.01 0.20 1 159 266 66 THR H H 8.74 0.03 1 160 266 66 THR CA C 62.67 0.20 1 161 266 66 THR N N 117.72 0.20 1 162 267 67 LEU H H 9.37 0.03 1 163 267 67 LEU CA C 53.93 0.20 1 164 267 67 LEU N N 128.06 0.20 1 stop_ save_