data_50122 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C and 15N Chemical Shift Assignments for Full length Exon-1 Huntington protein ; _BMRB_accession_number 50122 _BMRB_flat_file_name bmr50122.str _Entry_type original _Submission_date 2019-12-11 _Accession_date 2019-12-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Chemical shift assignment (H,HN,CA,CB) of Full-length Exon-1 Huntington protein (bearing 7 glutamines). Temperature = 283K, pH = 6.5 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ceccon Alberto . . 2 Tugarinov Vitali . . 3 Ghirlando Rodolfo . . 4 Clore 'G. Marius' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 41 "13C chemical shifts" 94 "15N chemical shifts" 41 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-06-09 original BMRB . stop_ _Original_release_date 2019-12-12 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Abrogation of pre-nucleation, transient oligomerization of the Huntingtin exon-1 protein by human profilin-I ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32127471 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ceccon Alberto . . 2 Tugarinov Vitali . . 3 Ghirlando Rodolfo . . 4 Clore 'G. Marius' . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 117 _Journal_issue 11 _Journal_ISSN 1091-6490 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5844 _Page_last 5852 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'Full Length Exon-1 Huntingtin Protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Huntingtin $entity_1 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 73 _Mol_residue_sequence ; ATLEKLMKAFESLKSFQQQQ QQQPPPPPPPPPPPQLPQPP PQAQPLLPQPQPPPPPPPPP PGPAVAEEPLHRP ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 THR 3 LEU 4 GLU 5 LYS 6 LEU 7 MET 8 LYS 9 ALA 10 PHE 11 GLU 12 SER 13 LEU 14 LYS 15 SER 16 PHE 17 GLN 18 GLN 19 GLN 20 GLN 21 GLN 22 GLN 23 GLN 24 PRO 25 PRO 26 PRO 27 PRO 28 PRO 29 PRO 30 PRO 31 PRO 32 PRO 33 PRO 34 PRO 35 GLN 36 LEU 37 PRO 38 GLN 39 PRO 40 PRO 41 PRO 42 GLN 43 ALA 44 GLN 45 PRO 46 LEU 47 LEU 48 PRO 49 GLN 50 PRO 51 GLN 52 PRO 53 PRO 54 PRO 55 PRO 56 PRO 57 PRO 58 PRO 59 PRO 60 PRO 61 PRO 62 GLY 63 PRO 64 ALA 65 VAL 66 ALA 67 GLU 68 GLU 69 PRO 70 LEU 71 HIS 72 ARG 73 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . . plasmid pET-21d(+) 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 $entity_1 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 0.02 mM 'natural abundance' 'sodium chloride' 0.05 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 600 _Details 'Bruker Avance III' 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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _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 '20 mM sodium phosphate, pH 6.5, 50 mM NaCl (T = 283K)' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.079 . M pH 6.5 . pH pressure 1 . atm temperature 283 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 4.7 internal indirect . . . 0.251 water H 1 protons ppm 4.7 internal direct . . . 1 water N 15 protons ppm 4.7 internal indirect . . . 0.101 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name Huntingtin _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 ALA CA C 51.577 0.1 1 2 1 1 ALA CB C 19.276 0.1 1 3 2 2 THR H H 8.399 0.01 1 4 2 2 THR CA C 61.757 0.1 1 5 2 2 THR CB C 69.665 0.1 1 6 2 2 THR N N 115.047 0.1 1 7 3 3 LEU H H 8.360 0.01 1 8 3 3 LEU CA C 55.383 0.1 1 9 3 3 LEU CB C 41.954 0.1 1 10 3 3 LEU N N 125.244 0.1 1 11 4 4 GLU H H 8.309 0.01 1 12 4 4 GLU CA C 56.997 0.1 1 13 4 4 GLU CB C 29.844 0.1 1 14 4 4 GLU N N 122.093 0.1 1 15 5 5 LYS H H 8.127 0.01 1 16 5 5 LYS CA C 56.657 0.1 1 17 5 5 LYS CB C 32.589 0.1 1 18 5 5 LYS N N 122.019 0.1 1 19 6 6 LEU H H 8.042 0.01 1 20 6 6 LEU CA C 55.313 0.1 1 21 6 6 LEU CB C 41.962 0.1 1 22 6 6 LEU N N 122.903 0.1 1 23 7 7 MET H H 8.178 0.01 1 24 7 7 MET CA C 55.480 0.1 1 25 7 7 MET CB C 32.441 0.1 1 26 7 7 MET N N 121.109 0.1 1 27 8 8 LYS H H 8.077 0.01 1 28 8 8 LYS CA C 56.506 0.1 1 29 8 8 LYS CB C 32.666 0.1 1 30 8 8 LYS N N 122.345 0.1 1 31 9 9 ALA H H 8.064 0.01 1 32 9 9 ALA CA C 52.861 0.1 1 33 9 9 ALA CB C 18.700 0.1 1 34 9 9 ALA N N 124.445 0.1 1 35 10 10 PHE H H 7.977 0.01 1 36 10 10 PHE CA C 58.212 0.1 1 37 10 10 PHE CB C 39.100 0.1 1 38 10 10 PHE N N 118.924 0.1 1 39 11 11 GLU H H 8.044 0.01 1 40 11 11 GLU CA C 56.758 0.1 1 41 11 11 GLU CB C 30.012 0.1 1 42 11 11 GLU N N 121.902 0.1 1 43 12 12 SER H H 8.047 0.01 1 44 12 12 SER CA C 58.681 0.1 1 45 12 12 SER CB C 63.434 0.1 1 46 12 12 SER N N 116.227 0.1 1 47 13 13 LEU H H 8.001 0.01 1 48 13 13 LEU CA C 55.653 0.1 1 49 13 13 LEU CB C 41.864 0.1 1 50 13 13 LEU N N 123.698 0.1 1 51 14 14 LYS H H 8.022 0.01 1 52 14 14 LYS CA C 56.758 0.1 1 53 14 14 LYS CB C 32.540 0.1 1 54 14 14 LYS N N 121.138 0.1 1 55 15 15 SER H H 7.993 0.01 1 56 15 15 SER CA C 58.694 0.1 1 57 15 15 SER CB C 63.335 0.1 1 58 15 15 SER N N 115.830 0.1 1 59 16 16 PHE H H 8.021 0.01 1 60 16 16 PHE CA C 58.630 0.1 1 61 16 16 PHE CB C 39.103 0.1 1 62 16 16 PHE N N 122.004 0.1 1 63 17 17 GLN H H 8.057 0.01 1 64 17 17 GLN CA C 56.409 0.1 1 65 17 17 GLN CB C 28.949 0.1 1 66 17 17 GLN N N 120.831 0.1 1 67 18 18 GLN H H 8.060 0.01 1 68 18 18 GLN CA C 56.346 0.1 1 69 18 18 GLN CB C 28.950 0.1 1 70 18 18 GLN N N 120.744 0.1 1 71 19 19 GLN H H 8.137 0.01 1 72 19 19 GLN CA C 56.100 0.1 1 73 19 19 GLN CB C 29.008 0.1 1 74 19 19 GLN N N 120.692 0.1 1 75 20 20 GLN H H 8.144 0.01 1 76 20 20 GLN N N 120.691 0.1 1 77 21 21 GLN H H 8.163 0.01 1 78 21 21 GLN CA C 55.729 0.1 1 79 21 21 GLN N N 120.948 0.1 1 80 22 22 GLN H H 8.230 0.01 1 81 22 22 GLN CA C 55.563 0.1 1 82 22 22 GLN CB C 29.220 0.1 1 83 22 22 GLN N N 121.511 0.1 1 84 23 23 GLN H H 8.307 0.01 1 85 23 23 GLN CA C 53.414 0.1 1 86 23 23 GLN CB C 28.611 0.1 1 87 23 23 GLN N N 123.029 0.1 1 88 35 35 GLN H H 8.292 0.01 1 89 35 35 GLN CA C 55.179 0.1 1 90 35 35 GLN CB C 29.454 0.1 1 91 35 35 GLN N N 120.488 0.1 1 92 36 36 LEU H H 8.249 0.01 1 93 36 36 LEU CA C 52.838 0.1 1 94 36 36 LEU CB C 41.332 0.1 1 95 36 36 LEU N N 125.637 0.1 1 96 37 37 PRO CA C 62.676 0.1 1 97 37 37 PRO CB C 31.799 0.1 1 98 38 38 GLN H H 8.372 0.01 1 99 38 38 GLN CA C 53.194 0.1 1 100 38 38 GLN N N 121.816 0.1 1 101 41 41 PRO CA C 62.698 0.1 1 102 41 41 PRO CB C 31.788 0.1 1 103 42 42 GLN H H 8.292 0.01 1 104 42 42 GLN CA C 55.317 0.1 1 105 42 42 GLN CB C 29.481 0.1 1 106 42 42 GLN N N 120.491 0.1 1 107 43 43 ALA H H 8.258 0.01 1 108 43 43 ALA CA C 52.168 0.1 1 109 43 43 ALA CB C 19.041 0.1 1 110 43 43 ALA N N 125.921 0.1 1 111 44 44 GLN H H 8.240 0.01 1 112 44 44 GLN CA C 53.341 0.1 1 113 44 44 GLN CB C 28.718 0.1 1 114 44 44 GLN N N 120.881 0.1 1 115 45 45 PRO CA C 62.787 0.1 1 116 45 45 PRO CB C 31.953 0.1 1 117 46 46 LEU H H 8.199 0.01 1 118 46 46 LEU CA C 54.786 0.1 1 119 46 46 LEU CB C 42.014 0.1 1 120 46 46 LEU N N 122.475 0.1 1 121 47 47 LEU H H 8.083 0.01 1 122 47 47 LEU CA C 52.504 0.1 1 123 47 47 LEU CB C 41.592 0.1 1 124 47 47 LEU N N 124.794 0.1 1 125 48 48 PRO CA C 62.676 0.1 1 126 48 48 PRO CB C 31.799 0.1 1 127 49 49 GLN H H 8.320 0.01 1 128 49 49 GLN CA C 53.194 0.1 1 129 49 49 GLN CB C 28.817 0.1 1 130 49 49 GLN N N 121.793 0.1 1 131 50 50 PRO CA C 62.676 0.1 1 132 50 50 PRO CB C 31.799 0.1 1 133 51 51 GLN H H 8.323 0.01 1 134 51 51 GLN CA C 53.194 0.1 1 135 51 51 GLN CB C 28.817 0.1 1 136 51 51 GLN N N 121.778 0.1 1 137 61 61 PRO CA C 62.855 0.1 1 138 61 61 PRO CB C 31.950 0.1 1 139 62 62 GLY H H 8.099 0.01 1 140 62 62 GLY CA C 44.162 0.1 1 141 62 62 GLY N N 109.016 0.1 1 142 63 63 PRO CA C 62.696 0.1 1 143 63 63 PRO CB C 31.950 0.1 1 144 64 64 ALA H H 8.268 0.01 1 145 64 64 ALA CA C 52.172 0.1 1 146 64 64 ALA CB C 18.856 0.1 1 147 64 64 ALA N N 124.423 0.1 1 148 65 65 VAL H H 7.984 0.01 1 149 65 65 VAL CA C 61.798 0.1 1 150 65 65 VAL CB C 32.729 0.1 1 151 65 65 VAL N N 120.038 0.1 1 152 66 66 ALA H H 8.245 0.01 1 153 66 66 ALA CA C 52.084 0.1 1 154 66 66 ALA CB C 19.105 0.1 1 155 66 66 ALA N N 128.116 0.1 1 156 67 67 GLU H H 8.201 0.01 1 157 67 67 GLU CA C 55.927 0.1 1 158 67 67 GLU CB C 30.287 0.1 1 159 67 67 GLU N N 120.651 0.1 1 160 68 68 GLU H H 8.305 0.01 1 161 68 68 GLU CA C 54.075 0.1 1 162 68 68 GLU N N 124.154 0.1 1 163 69 69 PRO CA C 62.842 0.1 1 164 69 69 PRO CB C 31.886 0.1 1 165 70 70 LEU H H 8.139 0.01 1 166 70 70 LEU CA C 55.207 0.1 1 167 70 70 LEU CB C 42.067 0.1 1 168 70 70 LEU N N 121.502 0.1 1 169 71 71 HIS H H 8.300 0.01 1 170 71 71 HIS CA C 54.755 0.1 1 171 71 71 HIS CB C 28.809 0.1 1 172 71 71 HIS N N 119.401 0.1 1 173 72 72 ARG H H 8.298 0.01 1 174 72 72 ARG CA C 53.735 0.1 1 175 72 72 ARG CB C 29.794 0.1 1 176 72 72 ARG N N 125.174 0.1 1 stop_ save_