data_11512 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 13C Chemical Shift Assignments for Ubiquitin in Lyophilized Powder ; _BMRB_accession_number 11512 _BMRB_flat_file_name bmr11512.str _Entry_type original _Submission_date 2012-10-03 _Accession_date 2012-10-03 _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 Fujiwara Toshimichi . . 2 Ikeda Keisuke . . 3 Egawa Ayako . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 222 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-30 original BMRB . stop_ _Original_release_date 2012-10-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Secondary structural analysis of proteins based on (13)C chemical shift assignments in unresolved solid-state NMR spectra enhanced by fragmented structure database ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23271376 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ikeda Keisuke . . 2 Egawa Ayako . . 3 Fujiwara Toshimichi . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 55 _Journal_issue 2 _Journal_ISSN 1573-5001 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 189 _Page_last 200 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ubiquitin polycrystalline powder' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ubiquitin $ubiquitin 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_ubiquitin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ubiquitin _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; MQIFVKTLTGKTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKESTLHLVLRLRGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLN 3 3 ILE 4 4 PHE 5 5 VAL 6 6 LYS 7 7 THR 8 8 LEU 9 9 THR 10 10 GLY 11 11 LYS 12 12 THR 13 13 ILE 14 14 THR 15 15 LEU 16 16 GLU 17 17 VAL 18 18 GLU 19 19 PRO 20 20 SER 21 21 ASP 22 22 THR 23 23 ILE 24 24 GLU 25 25 ASN 26 26 VAL 27 27 LYS 28 28 ALA 29 29 LYS 30 30 ILE 31 31 GLN 32 32 ASP 33 33 LYS 34 34 GLU 35 35 GLY 36 36 ILE 37 37 PRO 38 38 PRO 39 39 ASP 40 40 GLN 41 41 GLN 42 42 ARG 43 43 LEU 44 44 ILE 45 45 PHE 46 46 ALA 47 47 GLY 48 48 LYS 49 49 GLN 50 50 LEU 51 51 GLU 52 52 ASP 53 53 GLY 54 54 ARG 55 55 THR 56 56 LEU 57 57 SER 58 58 ASP 59 59 TYR 60 60 ASN 61 61 ILE 62 62 GLN 63 63 LYS 64 64 GLU 65 65 SER 66 66 THR 67 67 LEU 68 68 HIS 69 69 LEU 70 70 VAL 71 71 LEU 72 72 ARG 73 73 LEU 74 74 ARG 75 75 GLY 76 76 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ubiquitin 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 $ubiquitin 'obtained from a vendor' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'polycrystalline powder' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ubiquitin 7 mg '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model infinity-plus _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model infinity-plus _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_13C-13C_DARR_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR' _Sample_label $sample_1 save_ save_2D_13C-13C_DQSQ_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DQSQ' _Sample_label $sample_1 save_ save_2D_(CA)i-(COCA)i-1_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (CA)i-(COCA)i-1' _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 pressure 1 . atm temperature 213 . 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 adamantane C 13 'methylene carbons' ppm 40.49 external direct . . . 1 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 13C-13C DARR' '2D 13C-13C DQSQ' '2D (CA)i-(COCA)i-1' 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 1 1 MET C C 174.92 1.21 1 2 1 1 MET CA C 55.63 1.43 1 3 1 1 MET CB C 33.66 1.44 1 4 2 2 GLN C C 175.77 1.07 1 5 2 2 GLN CA C 54.41 1.64 1 6 2 2 GLN CB C 30.44 1.72 1 7 3 3 ILE C C 174.84 1.06 1 8 3 3 ILE CA C 58.53 0.95 1 9 3 3 ILE CB C 41.28 0.93 1 10 4 4 PHE C C 175.24 0.82 1 11 4 4 PHE CA C 56.00 1.20 1 12 4 4 PHE CB C 41.66 1.00 1 13 5 5 VAL C C 174.94 1.24 1 14 5 5 VAL CA C 60.19 1.46 1 15 5 5 VAL CB C 34.80 0.68 1 16 6 6 LYS C C 176.17 1.20 1 17 6 6 LYS CA C 56.03 2.09 1 18 6 6 LYS CB C 34.88 1.29 1 19 7 7 THR C C 174.97 1.34 1 20 7 7 THR CA C 60.71 1.09 1 21 7 7 THR CB C 70.82 0.99 1 22 8 8 LEU C C 177.78 1.39 1 23 8 8 LEU CA C 56.68 2.10 1 24 8 8 LEU CB C 42.40 1.86 1 25 9 9 THR C C 175.07 1.12 1 26 9 9 THR CA C 61.60 0.75 1 27 9 9 THR CB C 69.44 0.90 1 28 10 10 GLY C C 174.11 0.99 1 29 10 10 GLY CA C 45.17 0.70 1 30 11 11 LYS C C 176.47 1.30 1 31 11 11 LYS CA C 56.50 1.95 1 32 11 11 LYS CB C 34.38 1.38 1 33 12 12 THR C C 174.29 1.03 1 34 12 12 THR CA C 61.54 1.29 1 35 12 12 THR CB C 70.66 1.24 1 36 13 13 ILE C C 175.63 1.38 1 37 13 13 ILE CA C 60.42 1.70 1 38 13 13 ILE CB C 40.67 2.07 1 39 14 14 THR C C 173.78 0.96 1 40 14 14 THR CA C 61.65 1.04 1 41 14 14 THR CB C 70.72 1.17 1 42 15 15 LEU C C 175.71 1.44 1 43 15 15 LEU CA C 54.15 2.31 1 44 15 15 LEU CB C 44.96 1.83 1 45 16 16 GLU C C 175.85 1.12 1 46 16 16 GLU CA C 55.06 1.38 1 47 16 16 GLU CB C 31.42 1.50 1 48 17 17 VAL C C 174.87 1.26 1 49 17 17 VAL CA C 60.10 1.91 1 50 17 17 VAL CB C 34.58 0.95 1 51 18 18 GLU C C 175.05 1.54 1 52 18 18 GLU CA C 54.49 1.81 1 53 18 18 GLU CB C 31.73 1.97 1 54 19 19 PRO C C 176.60 1.61 1 55 19 19 PRO CA C 63.12 2.68 1 56 19 19 PRO CB C 33.32 1.04 1 57 20 20 SER C C 174.65 1.21 1 58 20 20 SER CA C 58.96 2.48 1 59 20 20 SER CB C 64.48 1.03 1 60 21 21 ASP C C 177.51 1.50 1 61 21 21 ASP CA C 55.63 1.63 1 62 21 21 ASP CB C 41.38 1.07 1 63 22 22 THR C C 174.76 1.59 1 64 22 22 THR CA C 61.90 1.59 1 65 22 22 THR CB C 70.31 1.34 1 66 23 23 ILE C C 176.97 1.73 1 67 23 23 ILE CA C 63.10 3.12 1 68 23 23 ILE CB C 38.49 1.86 1 69 24 24 GLU C C 177.67 2.17 1 70 24 24 GLU CA C 58.21 1.90 1 71 24 24 GLU CB C 29.82 1.97 1 72 25 25 ASN C C 177.34 1.35 1 73 25 25 ASN CA C 55.63 1.29 1 74 25 25 ASN CB C 39.53 1.00 1 75 26 26 VAL C C 177.44 1.43 1 76 26 26 VAL CA C 65.30 3.14 1 77 26 26 VAL CB C 32.39 1.18 1 78 27 27 LYS C C 178.32 1.66 1 79 27 27 LYS CA C 59.43 1.96 1 80 27 27 LYS CB C 33.57 0.62 1 81 28 28 ALA C C 179.99 0.66 1 82 28 28 ALA CA C 55.02 0.22 1 83 28 28 ALA CB C 18.71 0.12 1 84 29 29 LYS C C 178.14 1.03 1 85 29 29 LYS CA C 59.37 1.65 1 86 29 29 LYS CB C 33.66 0.56 1 87 30 30 ILE C C 177.25 1.66 1 88 30 30 ILE CA C 63.36 3.19 1 89 30 30 ILE CB C 38.14 1.90 1 90 31 31 GLN C C 177.28 2.02 1 91 31 31 GLN CA C 57.85 2.46 1 92 31 31 GLN CB C 28.72 1.64 1 93 32 32 ASP C C 177.46 1.59 1 94 32 32 ASP CA C 56.34 1.46 1 95 32 32 ASP CB C 41.56 1.08 1 96 33 33 LYS C C 176.86 1.37 1 97 33 33 LYS CA C 57.30 1.85 1 98 33 33 LYS CB C 34.06 1.57 1 99 34 34 GLU C C 175.95 0.92 1 100 34 34 GLU CA C 56.47 1.45 1 101 34 34 GLU CB C 29.98 1.78 1 102 35 35 GLY C C 174.46 0.92 1 103 35 35 GLY CA C 45.48 0.69 1 104 36 36 ILE C C 174.78 1.32 1 105 36 36 ILE CA C 60.07 2.09 1 106 36 36 ILE CB C 38.77 2.68 1 107 37 37 PRO C C 174.68 1.82 1 108 37 37 PRO CA C 61.72 1.18 1 109 37 37 PRO CB C 33.72 0.88 1 110 38 38 PRO C C 175.56 2.14 1 111 38 38 PRO CA C 63.55 2.67 1 112 38 38 PRO CB C 33.32 1.07 1 113 39 39 ASP C C 176.07 1.26 1 114 39 39 ASP CA C 54.89 1.47 1 115 39 39 ASP CB C 41.42 1.47 1 116 40 40 GLN C C 175.09 1.36 1 117 40 40 GLN CA C 55.30 1.42 1 118 40 40 GLN CB C 30.19 1.74 1 119 41 41 GLN C C 175.15 1.26 1 120 41 41 GLN CA C 54.49 1.56 1 121 41 41 GLN CB C 30.29 1.46 1 122 42 42 ARG C C 174.92 1.29 1 123 42 42 ARG CA C 55.60 1.58 1 124 42 42 ARG CB C 32.67 1.77 1 125 43 43 LEU C C 176.81 1.47 1 126 43 43 LEU CA C 54.72 1.96 1 127 43 43 LEU CB C 43.90 2.05 1 128 44 44 ILE C C 175.72 1.37 1 129 44 44 ILE CA C 59.54 2.47 1 130 44 44 ILE CB C 40.31 1.93 1 131 45 45 PHE C C 174.96 1.13 1 132 45 45 PHE CA C 56.79 1.63 1 133 45 45 PHE CB C 40.97 1.33 1 134 46 46 ALA C C 177.60 1.00 1 135 46 46 ALA CA C 54.14 1.23 1 136 46 46 ALA CB C 18.50 0.40 1 137 47 47 GLY C C 173.70 0.90 1 138 47 47 GLY CA C 45.65 0.59 1 139 48 48 LYS C C 175.64 1.46 1 140 48 48 LYS CA C 55.68 2.20 1 141 48 48 LYS CB C 34.74 1.78 1 142 49 49 GLN C C 175.48 1.39 1 143 49 49 GLN CA C 54.99 1.66 1 144 49 49 GLN CB C 30.13 1.73 1 145 50 50 LEU C C 177.69 1.98 1 146 50 50 LEU CA C 56.24 2.11 1 147 50 50 LEU CB C 42.56 1.65 1 148 51 51 GLU C C 176.67 1.81 1 149 51 51 GLU CA C 56.57 1.83 1 150 51 51 GLU CB C 30.58 1.81 1 151 52 52 ASP C C 176.17 1.05 1 152 52 52 ASP CA C 55.91 1.24 1 153 52 52 ASP CB C 41.16 1.09 1 154 53 53 GLY C C 173.83 1.03 1 155 53 53 GLY CA C 45.30 0.71 1 156 54 54 ARG C C 176.25 1.37 1 157 54 54 ARG CA C 55.37 1.63 1 158 54 54 ARG CB C 32.29 1.55 1 159 55 55 THR C C 175.24 1.48 1 160 55 55 THR CA C 60.94 1.36 1 161 55 55 THR CB C 70.65 1.23 1 162 56 56 LEU C C 178.25 1.91 1 163 56 56 LEU CA C 56.93 2.51 1 164 56 56 LEU CB C 42.64 1.69 1 165 57 57 SER C C 175.02 1.34 1 166 57 57 SER CA C 59.90 2.44 1 167 57 57 SER CB C 64.17 0.96 1 168 58 58 ASP C C 176.69 1.31 1 169 58 58 ASP CA C 55.60 1.54 1 170 58 58 ASP CB C 41.91 1.52 1 171 59 59 TYR C C 175.31 1.80 1 172 59 59 TYR CA C 57.17 1.24 1 173 59 59 TYR CB C 39.61 1.89 1 174 60 60 ASN C C 175.61 1.09 1 175 60 60 ASN CA C 54.53 0.86 1 176 60 60 ASN CB C 39.42 1.44 1 177 61 61 ILE C C 174.85 1.17 1 178 61 61 ILE CA C 58.91 1.51 1 179 61 61 ILE CB C 40.82 1.72 1 180 62 62 GLN C C 175.18 1.22 1 181 62 62 GLN CA C 55.06 1.90 1 182 62 62 GLN CB C 30.28 2.06 1 183 63 63 LYS C C 176.48 1.57 1 184 63 63 LYS CA C 56.34 1.82 1 185 63 63 LYS CB C 34.28 1.42 1 186 64 64 GLU C C 176.13 1.30 1 187 64 64 GLU CA C 55.56 1.42 1 188 64 64 GLU CB C 31.30 1.89 1 189 65 65 SER C C 175.23 1.53 1 190 65 65 SER CA C 59.19 2.47 1 191 65 65 SER CB C 64.52 1.04 1 192 66 66 THR C C 173.90 1.27 1 193 66 66 THR CA C 61.90 1.41 1 194 66 66 THR CB C 70.54 1.31 1 195 67 67 LEU C C 177.08 2.37 1 196 67 67 LEU CA C 55.94 2.65 1 197 67 67 LEU CB C 43.36 2.06 1 198 68 68 HIS C C 175.05 1.54 1 199 68 68 HIS CA C 55.79 2.16 1 200 68 68 HIS CB C 30.54 2.42 1 201 69 69 LEU C C 176.82 1.68 1 202 69 69 LEU CA C 55.17 2.16 1 203 69 69 LEU CB C 43.91 2.37 1 204 70 70 VAL C C 175.37 1.71 1 205 70 70 VAL CA C 61.37 2.87 1 206 70 70 VAL CB C 34.29 1.24 1 207 71 71 LEU C C 176.62 1.91 1 208 71 71 LEU CA C 55.10 2.44 1 209 71 71 LEU CB C 43.76 2.00 1 210 72 72 ARG C C 175.91 1.73 1 211 72 72 ARG CA C 55.90 2.06 1 212 72 72 ARG CB C 31.85 2.21 1 213 73 73 LEU C C 177.66 1.99 1 214 73 73 LEU CA C 55.84 1.95 1 215 73 73 LEU CB C 42.79 1.73 1 216 74 74 ARG C C 175.68 0.82 1 217 74 74 ARG CA C 56.33 1.09 1 218 74 74 ARG CB C 32.13 1.42 1 219 75 75 GLY C C 174.69 0.82 1 220 75 75 GLY CA C 44.53 0.54 1 221 76 76 GLY C C 174.69 0.83 1 222 76 76 GLY CA C 45.64 0.71 1 stop_ save_