data_17654 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Partial 13C, 15N chemical shift assignments of E46K alpha-synuclein fibrils ; _BMRB_accession_number 17654 _BMRB_flat_file_name bmr17654.str _Entry_type original _Submission_date 2011-05-16 _Accession_date 2011-05-16 _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 Comellas Gemma . . 2 Lemkau Luisel R. . 3 Nieuwkoop Andrew J. . 4 Kloepper Kathryn D. . 5 Ladror Daniel T. . 6 Ebisu Reika . . 7 Woods Wendy S. . 8 Lipton Andrew S. . 9 George Julia M. . 10 Rienstra Chad M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 44 "15N chemical shifts" 13 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-12-15 update author 'update chemical shifts' 2011-09-15 update author 'update entry authors' 2011-09-06 update author 'update entry citation' 2011-07-07 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16939 'WT alpha-synuclein fibrils' 17648 'A30P alpha-synuclein fibrils' 17649 'A53T alpha-synuclein fibrils' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structured Regions of -Synuclein Fibrils Include the Early-Onset Parkinson's Disease Mutation Sites.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21718702 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Comellas Gemma . . 2 Lemkau Luisel R. . 3 Nieuwkoop Andrew J. . 4 Kloepper Kathryn D. . 5 Ladror Daniel T. . 6 Ebisu Reika . . 7 Woods Wendy S. . 8 Lipton Andrew S. . 9 George Julia M. . 10 Rienstra Chad M. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 411 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 881 _Page_last 895 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'E46K alpha-synuclein fibrils' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'E46K alpha-synuclein fibrils' $E46K_alpha-synuclein_fibrils stop_ _System_molecular_weight . _System_physical_state unfolded _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_E46K_alpha-synuclein_fibrils _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common E46K_alpha-synuclein_fibrils _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MDVFMKGKSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKKGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 VAL 4 PHE 5 MET 6 LYS 7 GLY 8 LYS 9 SER 10 LYS 11 ALA 12 LYS 13 GLU 14 GLY 15 VAL 16 VAL 17 ALA 18 ALA 19 ALA 20 GLU 21 LYS 22 THR 23 LYS 24 GLN 25 GLY 26 VAL 27 ALA 28 GLU 29 ALA 30 ALA 31 GLY 32 LYS 33 THR 34 LYS 35 GLU 36 GLY 37 VAL 38 LEU 39 TYR 40 VAL 41 GLY 42 SER 43 LYS 44 THR 45 LYS 46 LYS 47 GLY 48 VAL 49 VAL 50 HIS 51 GLY 52 VAL 53 ALA 54 THR 55 VAL 56 ALA 57 GLU 58 LYS 59 THR 60 LYS 61 GLU 62 GLN 63 VAL 64 THR 65 ASN 66 VAL 67 GLY 68 GLY 69 ALA 70 VAL 71 VAL 72 THR 73 GLY 74 VAL 75 THR 76 ALA 77 VAL 78 ALA 79 GLN 80 LYS 81 THR 82 VAL 83 GLU 84 GLY 85 ALA 86 GLY 87 SER 88 ILE 89 ALA 90 ALA 91 ALA 92 THR 93 GLY 94 PHE 95 VAL 96 LYS 97 LYS 98 ASP 99 GLN 100 LEU 101 GLY 102 LYS 103 ASN 104 GLU 105 GLU 106 GLY 107 ALA 108 PRO 109 GLN 110 GLU 111 GLY 112 ILE 113 LEU 114 GLU 115 ASP 116 MET 117 PRO 118 VAL 119 ASP 120 PRO 121 ASP 122 ASN 123 GLU 124 ALA 125 TYR 126 GLU 127 MET 128 PRO 129 SER 130 GLU 131 GLU 132 GLY 133 TYR 134 GLN 135 ASP 136 TYR 137 GLU 138 PRO 139 GLU 140 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16300 alpha-synuclein 100.00 140 98.57 99.29 8.56e-88 BMRB 16302 alpha-synuclein 100.00 140 98.57 99.29 8.56e-88 BMRB 16342 human_a-synuclein 100.00 140 98.57 99.29 8.56e-88 BMRB 16543 "monomer alpha-synuclein" 100.00 140 98.57 99.29 8.56e-88 BMRB 16546 A30P_alpha-synuclein 100.00 140 97.86 98.57 6.24e-87 BMRB 16547 E46K_alpha-synuclein 100.00 140 99.29 99.29 1.96e-88 BMRB 16548 A53T_alpha-synuclein 100.00 140 97.86 98.57 3.10e-87 BMRB 16904 alpha-synuclein 100.00 140 98.57 99.29 8.56e-88 BMRB 16939 WT_alpha-synuclein_fibrils 100.00 140 99.29 100.00 7.58e-89 BMRB 17214 A30P_alpha-synuclein 100.00 140 97.86 98.57 6.24e-87 BMRB 17498 alpha-synuclein 100.00 140 98.57 99.29 8.56e-88 BMRB 17648 A30P_alpha-synuclein 100.00 140 98.57 99.29 6.31e-88 BMRB 17649 A53T_alpha-synuclein_fibrils 100.00 140 98.57 99.29 3.28e-88 BMRB 17665 aSyn 100.00 150 98.57 99.29 2.79e-87 BMRB 17910 wild-type_alpha-synuclein_formed_in_phospholipid_vesicles 100.00 140 99.29 100.00 7.58e-89 BMRB 18207 A53T_alpha-synuclein_fibrils 100.00 140 98.57 99.29 3.28e-88 BMRB 18208 E46K_alpha-synuclein_fibrils 100.00 140 100.00 100.00 2.11e-89 BMRB 18243 alpha-synuclein_fibrils 100.00 140 99.29 100.00 7.58e-89 BMRB 18857 alpha_synuclein 100.00 140 98.57 99.29 8.56e-88 BMRB 18860 a-synuclein 100.00 140 98.57 99.29 8.56e-88 BMRB 19257 Alpha-synuclein 100.00 140 98.57 99.29 8.56e-88 BMRB 19337 aSyn 100.00 140 98.57 99.29 8.56e-88 BMRB 19338 aSyn_A53T 100.00 140 97.86 98.57 3.10e-87 BMRB 19344 aSyn_S87N 100.00 140 97.86 99.29 3.28e-87 BMRB 19345 aSyn_A53T&S87N 100.00 140 97.14 98.57 1.39e-86 BMRB 19350 acet_aSyn 100.00 140 98.57 99.29 8.56e-88 BMRB 19351 acet_aSyn_A53T 100.00 140 97.86 98.57 3.10e-87 BMRB 25227 aSyn-WT 100.00 140 98.57 99.29 8.56e-88 BMRB 25228 H50Q 100.00 140 97.86 98.57 1.31e-86 PDB 1XQ8 "Human Micelle-Bound Alpha-Synuclein" 100.00 140 98.57 99.29 8.56e-88 PDB 2KKW "Slas-Micelle Bound Alpha-Synuclein" 100.00 140 98.57 99.29 8.56e-88 DBJ BAF82858 "unnamed protein product [Homo sapiens]" 100.00 140 98.57 99.29 8.56e-88 DBJ BAG73790 "synuclein, alpha [synthetic construct]" 100.00 140 98.57 99.29 8.56e-88 EMBL CAG33339 "SNCA [Homo sapiens]" 100.00 140 98.57 99.29 8.56e-88 EMBL CAG46454 "SNCA [Homo sapiens]" 100.00 140 98.57 99.29 8.56e-88 GB AAA16117 "AD amyloid [Homo sapiens]" 100.00 140 98.57 99.29 8.56e-88 GB AAC02114 "NACP/alpha-synuclein [Homo sapiens]" 100.00 140 97.14 97.86 2.55e-86 GB AAG30302 "SNCA isoform NACP140 [Homo sapiens]" 100.00 140 98.57 99.29 8.56e-88 GB AAH13293 "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" 100.00 140 98.57 99.29 8.56e-88 GB AAI08276 "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" 100.00 140 98.57 99.29 8.56e-88 REF NP_000336 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 98.57 99.29 8.56e-88 REF NP_001009158 "alpha-synuclein [Pan troglodytes]" 100.00 140 98.57 99.29 8.56e-88 REF NP_001129014 "alpha-synuclein [Pongo abelii]" 100.00 140 97.86 98.57 1.39e-86 REF NP_001139526 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 98.57 99.29 8.56e-88 REF NP_001139527 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 98.57 99.29 8.56e-88 SP P37840 "RecName: Full=Alpha-synuclein; AltName: Full=Non-A beta component of AD amyloid; AltName: Full=Non-A4 component of amyloid prec" 100.00 140 98.57 99.29 8.56e-88 SP P61139 "RecName: Full=Alpha-synuclein" 100.00 140 97.86 99.29 2.31e-87 SP P61140 "RecName: Full=Alpha-synuclein" 100.00 140 98.57 99.29 8.56e-88 SP P61142 "RecName: Full=Alpha-synuclein" 100.00 140 97.14 99.29 2.55e-87 SP P61143 "RecName: Full=Alpha-synuclein" 100.00 140 97.14 99.29 2.55e-87 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $E46K_alpha-synuclein_fibrils 'E. coli' 562 Bacteria . Escherichia coli 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 $E46K_alpha-synuclein_fibrils 'recombinant technology' . Escherichia coli . 'BL21 DE3 peT28' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $E46K_alpha-synuclein_fibrils . mM '[U-13C; U-15N]' H2O 36 % '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_ save_NMRPipe _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_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_NCACX_50_ms_DARR_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'NCACX 50 ms DARR' _Sample_label $sample_1 save_ save_NCOCX_50ms_DARR_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'NCOCX 50ms DARR' _Sample_label $sample_1 save_ save_CANcoCX_50_ms_DARR_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'CANcoCX 50 ms DARR' _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' 0.05 . M pH 7.5 . pH pressure 1 . atm temperature 283 . 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 'alkane carbons' ppm 40.48 external indirect . . . 1.0 adamantane N 15 'alkane carbons' ppm 40.48 external indirect . . . . 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 'NCACX 50 ms DARR' 'NCOCX 50ms DARR' 'CANcoCX 50 ms DARR' 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 'E46K alpha-synuclein fibrils' _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 64 64 THR C C 173.823 0.148 1 2 64 64 THR CA C 62.614 0.049 1 3 64 64 THR CB C 71.331 0.201 1 4 64 64 THR CG2 C 21.319 0.033 1 5 64 64 THR N N 122.917 0.242 1 6 65 65 ASN C C 172.882 0.16 1 7 65 65 ASN CA C 52.859 0.155 1 8 65 65 ASN CB C 42.464 0.186 1 9 65 65 ASN CG C 175.304 0.109 1 10 65 65 ASN N N 128.560 0.176 1 11 66 66 VAL C C 174.097 0.202 1 12 66 66 VAL CA C 59.697 0.13 1 13 66 66 VAL CB C 36.080 0.06 1 14 66 66 VAL CG1 C 20.311 0.097 2 15 66 66 VAL CG2 C 19.397 0.083 2 16 66 66 VAL N N 124.398 0.152 1 17 67 67 GLY C C 172.390 0.087 1 18 67 67 GLY CA C 44.722 0.138 1 19 67 67 GLY N N 111.609 0.251 1 20 68 68 GLY C C 170.820 0.165 1 21 68 68 GLY CA C 44.704 0.161 1 22 68 68 GLY N N 109.640 0.127 1 23 69 69 ALA C C 174.856 0.039 1 24 69 69 ALA CA C 49.711 0.103 1 25 69 69 ALA CB C 25.041 0.151 1 26 69 69 ALA N N 124.568 0.119 1 27 75 75 THR C C 171.788 0.208 1 28 75 75 THR CA C 61.582 0.136 1 29 75 75 THR CB C 71.257 0.196 1 30 75 75 THR CG2 C 21.297 0.087 1 31 75 75 THR N N 124.735 0.184 1 32 76 76 ALA C C 175.845 0.147 1 33 76 76 ALA CA C 49.554 0.148 1 34 76 76 ALA CB C 23.417 0.085 1 35 76 76 ALA N N 129.574 0.17 1 36 77 77 VAL C C 172.901 0.225 1 37 77 77 VAL CA C 59.914 0.069 1 38 77 77 VAL CB C 35.598 0.073 1 39 77 77 VAL CG1 C 22.530 0.03 2 40 77 77 VAL CG2 C 20.809 0.166 2 41 77 77 VAL N N 120.720 0.18 1 42 78 78 ALA C C 175.686 0.043 1 43 78 78 ALA CA C 50.234 0.197 1 44 78 78 ALA CB C 23.443 0.101 1 45 78 78 ALA N N 130.283 0.166 1 46 91 91 ALA C C 175.808 0.041 1 47 91 91 ALA CA C 49.696 0.14 1 48 91 91 ALA CB C 23.317 0.062 1 49 91 91 ALA N N 125.208 0.115 1 50 92 92 THR C C 174.772 0.101 1 51 92 92 THR CA C 61.524 0.101 1 52 92 92 THR CB C 71.510 0.121 1 53 92 92 THR CG2 C 21.600 0.03 1 54 92 92 THR N N 121.852 0.112 1 55 93 93 GLY C C 170.370 0.129 1 56 93 93 GLY CA C 47.205 0.195 1 57 93 93 GLY N N 115.046 0.064 1 stop_ save_