data_26890 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Resonance assignments of an alpha-synuclein fibril prepared in Tris buffer at moderate ionic strength ; _BMRB_accession_number 26890 _BMRB_flat_file_name bmr26890.str _Entry_type original _Submission_date 2016-09-08 _Accession_date 2016-09-08 _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 Barclay Alexander M. . 2 Dhavale Dhruva D. . 3 Courtney Joseph M. . 4 Kotzbauer Paul T. . 5 Rienstra Chad M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 217 "15N chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-05-18 update BMRB 'update entry citation' 2018-02-28 original author 'original release' stop_ _Original_release_date 2016-09-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Resonance assignments of an alpha-synuclein fibril prepared in Tris buffer at moderate ionic strength ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29476328 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Barclay Alexander M. . 2 Dhavale Dhruva . . 3 Courtney Joseph M. . 4 Kotzbauer Paul T. . 5 Rienstra Chad M. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 12 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 195 _Page_last 199 _Year 2018 _Details . loop_ _Keyword 'Parkinson s disease' fibril polymorphism synuclein stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name alpha-synuclein _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label alpha-synuclein $alpha-synuclein stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'amyloid fibril' save_ ######################## # Monomeric polymers # ######################## save_alpha-synuclein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common alpha-synuclein _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MDVFMKGKSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVATVAEKTK 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 GLU 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 . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $alpha-synuclein 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 $alpha-synuclein 'recombinant technology' . Escherichia coli BL21(DE3) pET28a-AS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'fibrous protein' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $alpha-synuclein 17 mg '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ 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_ 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 'Infinity Plus' _Field_strength 600 _Details 'Wide Bore' 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_NCA(CX)_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCA(CX)' _Sample_label $sample_1 save_ save_3D_NCACX_DARR_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX DARR' _Sample_label $sample_1 save_ save_3D_NCOCX_DARR_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX DARR' _Sample_label $sample_1 save_ save_2D_CA(NCO)CX_DARR_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CA(NCO)CX DARR' _Sample_label $sample_1 save_ save_3D_CANCO(CX)_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CANCO(CX)' _Sample_label $sample_1 save_ save_3D_CAN(CO)CX_DARR_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CAN(CO)CX DARR' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Sample fibrillized in 50 mM Tris-HCl pH 8 with 100 mM NaCl and 0.01% NaN3.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 8.0 . pH temperature 263 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Chemical shifts were referenced to the downfield 13C peak of adamantane at 40.48 ppm.' 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 40.48 external direct . . . 1.0 adamantane N 15 'methylene carbons' ppm 40.48 external 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 13C-13C DARR' '2D NCA(CX)' '3D NCACX DARR' '3D NCOCX DARR' '2D CA(NCO)CX DARR' '3D CANCO(CX)' '3D CAN(CO)CX 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 alpha-synuclein _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 28 28 GLU C C 174.848 0.054 1 2 29 29 ALA C C 176.158 0.142 1 3 29 29 ALA CA C 49.273 0.078 1 4 29 29 ALA CB C 24.507 0.061 1 5 29 29 ALA N N 123.194 0.092 1 6 30 30 ALA C C 174.697 0.056 1 7 30 30 ALA CA C 51.787 0.052 1 8 30 30 ALA CB C 17.438 0.073 1 9 30 30 ALA N N 124.328 0.085 1 10 31 31 GLY C C 175.969 0.075 1 11 31 31 GLY CA C 46.665 0.072 1 12 31 31 GLY N N 104.570 0.145 1 13 44 44 THR C C 174.129 0.105 1 14 44 44 THR CA C 58.164 0.067 1 15 44 44 THR CB C 71.829 0.091 1 16 44 44 THR CG2 C 22.842 0.038 1 17 44 44 THR N N 119.748 0.098 1 18 45 45 LYS C C 174.375 0.077 1 19 45 45 LYS CA C 56.031 0.103 1 20 45 45 LYS CB C 34.303 0.123 1 21 45 45 LYS CG C 26.964 0.124 1 22 45 45 LYS CD C 32.555 0.050 1 23 45 45 LYS CE C 41.479 0.052 1 24 45 45 LYS N N 123.551 0.092 1 25 46 46 GLU C C 176.082 0.088 1 26 46 46 GLU CA C 53.442 0.053 1 27 46 46 GLU CB C 33.766 0.093 1 28 46 46 GLU CG C 35.193 0.101 1 29 46 46 GLU CD C 182.379 0.132 1 30 46 46 GLU N N 124.402 0.063 1 31 47 47 GLY C C 173.857 0.130 1 32 47 47 GLY CA C 48.788 0.081 1 33 47 47 GLY N N 117.443 0.099 1 34 48 48 VAL C C 174.227 0.069 1 35 48 48 VAL CA C 59.277 0.068 1 36 48 48 VAL CB C 38.010 0.085 1 37 48 48 VAL CG1 C 23.867 0.062 2 38 48 48 VAL CG2 C 22.496 0.073 2 39 48 48 VAL N N 116.784 0.079 1 40 49 49 VAL C C 173.271 0.114 1 41 49 49 VAL CA C 61.519 0.047 1 42 49 49 VAL CB C 33.856 0.047 1 43 49 49 VAL CG1 C 22.527 0.042 2 44 49 49 VAL N N 127.101 0.091 1 45 50 50 HIS C C 174.995 0.091 1 46 50 50 HIS CA C 54.625 0.066 1 47 50 50 HIS CB C 34.203 0.115 1 48 50 50 HIS CG C 137.240 0.117 1 49 50 50 HIS CD2 C 117.110 0.068 1 50 50 50 HIS CE1 C 138.352 0.103 1 51 50 50 HIS N N 131.812 0.050 1 52 51 51 GLY C C 171.157 0.071 1 53 51 51 GLY CA C 49.466 0.084 1 54 51 51 GLY N N 112.422 0.122 1 55 52 52 VAL C C 174.491 0.099 1 56 52 52 VAL CA C 61.322 0.087 1 57 52 52 VAL CB C 34.336 0.074 1 58 52 52 VAL CG1 C 21.272 0.057 2 59 52 52 VAL CG2 C 20.475 0.042 2 60 52 52 VAL N N 126.425 0.085 1 61 53 53 ALA C C 175.834 0.077 1 62 53 53 ALA CA C 49.752 0.067 1 63 53 53 ALA CB C 23.269 0.105 1 64 53 53 ALA N N 131.048 0.044 1 65 54 54 THR C C 172.738 0.074 1 66 54 54 THR CA C 61.515 0.046 1 67 54 54 THR CB C 71.449 0.072 1 68 54 54 THR CG2 C 21.241 0.065 1 69 54 54 THR N N 122.041 0.081 1 70 55 55 VAL C C 174.184 0.061 1 71 55 55 VAL CA C 61.158 0.067 1 72 55 55 VAL CG1 C 21.707 0.000 2 73 55 55 VAL CG2 C 22.928 0.000 2 74 55 55 VAL N N 127.507 0.093 1 75 63 63 VAL C C 175.209 0.050 1 76 63 63 VAL CA C 60.925 0.014 1 77 63 63 VAL CB C 35.193 0.062 1 78 63 63 VAL N N 127.277 0.000 1 79 64 64 THR C C 172.585 0.077 1 80 64 64 THR CA C 62.135 0.088 1 81 64 64 THR CB C 69.379 0.132 1 82 64 64 THR CG2 C 21.374 0.074 1 83 64 64 THR N N 126.599 0.166 1 84 65 65 ASN C C 172.636 0.068 1 85 65 65 ASN CA C 51.618 0.057 1 86 65 65 ASN CB C 42.791 0.097 1 87 65 65 ASN CG C 175.188 0.095 1 88 65 65 ASN N N 125.253 0.057 1 89 65 65 ASN ND2 N 115.365 0.055 1 90 66 66 VAL C C 178.025 0.121 1 91 66 66 VAL CA C 60.616 0.094 1 92 66 66 VAL CB C 33.184 0.053 1 93 66 66 VAL CG1 C 21.348 0.033 2 94 66 66 VAL N N 127.187 0.084 1 95 67 67 GLY C C 172.506 0.069 1 96 67 67 GLY CA C 46.345 0.069 1 97 67 67 GLY N N 110.966 0.178 1 98 68 68 GLY C C 172.305 0.068 1 99 68 68 GLY CA C 43.189 0.055 1 100 68 68 GLY N N 102.658 0.173 1 101 69 69 ALA C C 175.374 0.082 1 102 69 69 ALA CA C 50.209 0.071 1 103 69 69 ALA CB C 23.466 0.071 1 104 69 69 ALA N N 126.496 0.058 1 105 70 70 VAL C C 174.611 0.063 1 106 70 70 VAL CA C 59.899 0.073 1 107 70 70 VAL CB C 35.882 0.062 1 108 70 70 VAL CG1 C 21.352 0.050 2 109 70 70 VAL N N 120.798 0.055 1 110 71 71 VAL C C 176.485 0.100 1 111 71 71 VAL CA C 60.858 0.091 1 112 71 71 VAL CB C 35.456 0.103 1 113 71 71 VAL CG1 C 22.253 0.079 2 114 71 71 VAL CG2 C 20.773 0.050 2 115 71 71 VAL N N 126.352 0.054 1 116 72 72 THR C C 175.386 0.086 1 117 72 72 THR CA C 59.400 0.143 1 118 72 72 THR CB C 69.573 0.070 1 119 72 72 THR CG2 C 22.101 0.066 1 120 72 72 THR N N 114.590 0.103 1 121 73 73 GLY C C 173.915 0.094 1 122 73 73 GLY CA C 43.716 0.136 1 123 73 73 GLY N N 109.001 0.225 1 124 74 74 VAL C C 175.265 0.092 1 125 74 74 VAL CA C 61.337 0.052 1 126 74 74 VAL CB C 34.983 0.064 1 127 74 74 VAL CG1 C 21.230 0.057 2 128 74 74 VAL CG2 C 19.503 0.068 2 129 74 74 VAL N N 124.653 0.098 1 130 75 75 THR C C 172.142 0.122 1 131 75 75 THR CA C 61.723 0.060 1 132 75 75 THR CB C 70.456 0.054 1 133 75 75 THR CG2 C 21.329 0.033 1 134 75 75 THR N N 127.856 0.067 1 135 76 76 ALA C C 174.277 0.093 1 136 76 76 ALA CA C 49.651 0.038 1 137 76 76 ALA CB C 21.286 0.054 1 138 76 76 ALA N N 130.251 0.080 1 139 77 77 VAL C C 172.880 0.079 1 140 77 77 VAL CA C 60.480 0.074 1 141 77 77 VAL CB C 35.945 0.057 1 142 77 77 VAL CG1 C 21.374 0.038 2 143 77 77 VAL CG2 C 20.423 0.046 2 144 77 77 VAL N N 123.926 0.069 1 145 78 78 ALA C C 176.290 0.079 1 146 78 78 ALA CA C 49.758 0.050 1 147 78 78 ALA CB C 25.113 0.068 1 148 78 78 ALA N N 130.171 0.074 1 149 79 79 GLN C C 176.610 0.075 1 150 79 79 GLN CA C 52.262 0.051 1 151 79 79 GLN CB C 32.985 0.063 1 152 79 79 GLN CG C 32.970 0.033 1 153 79 79 GLN CD C 177.523 0.058 1 154 79 79 GLN N N 120.262 0.127 1 155 79 79 GLN NE2 N 111.555 0.025 1 156 80 80 LYS C C 176.005 0.131 1 157 80 80 LYS CA C 60.242 0.102 1 158 80 80 LYS CB C 32.646 0.170 1 159 80 80 LYS CG C 26.610 0.119 1 160 80 80 LYS CD C 31.459 0.100 1 161 80 80 LYS CE C 42.206 0.099 1 162 80 80 LYS N N 123.117 0.105 1 163 81 81 THR C C 173.746 0.050 1 164 81 81 THR CA C 60.758 0.078 1 165 81 81 THR CB C 72.142 0.077 1 166 81 81 THR CG2 C 22.524 0.044 1 167 81 81 THR N N 112.959 0.167 1 168 82 82 VAL C C 174.859 0.077 1 169 82 82 VAL CA C 61.359 0.039 1 170 82 82 VAL CB C 34.173 0.077 1 171 82 82 VAL CG1 C 20.725 0.035 2 172 82 82 VAL CG2 C 20.089 0.052 2 173 82 82 VAL N N 125.671 0.187 1 174 83 83 GLU C C 175.136 0.078 1 175 83 83 GLU CA C 53.556 0.063 1 176 83 83 GLU CB C 34.009 0.069 1 177 83 83 GLU CG C 36.041 0.110 1 178 83 83 GLU CD C 183.220 0.111 1 179 83 83 GLU N N 126.193 0.052 1 180 84 84 GLY C C 173.782 0.076 1 181 84 84 GLY CA C 44.871 0.048 1 182 84 84 GLY N N 112.700 0.231 1 183 85 85 ALA C C 179.546 0.073 1 184 85 85 ALA CA C 53.250 0.065 1 185 85 85 ALA CB C 18.408 0.042 1 186 85 85 ALA N N 131.107 0.065 1 187 86 86 GLY C C 173.670 0.081 1 188 86 86 GLY CA C 46.547 0.061 1 189 86 86 GLY N N 111.197 0.172 1 190 87 87 SER C C 173.568 0.094 1 191 87 87 SER CA C 58.684 0.069 1 192 87 87 SER CB C 64.679 0.094 1 193 87 87 SER N N 115.725 0.061 1 194 88 88 ILE C C 175.595 0.071 1 195 88 88 ILE CA C 59.955 0.058 1 196 88 88 ILE CB C 40.524 0.060 1 197 88 88 ILE CG1 C 27.460 0.067 1 198 88 88 ILE CG2 C 17.550 0.050 1 199 88 88 ILE CD1 C 13.600 0.056 1 200 88 88 ILE N N 121.628 0.099 1 201 89 89 ALA C C 176.899 0.071 1 202 89 89 ALA CA C 54.802 0.042 1 203 89 89 ALA CB C 18.774 0.060 1 204 89 89 ALA N N 129.351 0.069 1 205 90 90 ALA C C 174.603 0.071 1 206 90 90 ALA CA C 51.154 0.046 1 207 90 90 ALA CB C 21.121 0.057 1 208 90 90 ALA N N 123.399 0.041 1 209 91 91 ALA C C 175.513 0.056 1 210 91 91 ALA CA C 49.479 0.048 1 211 91 91 ALA CB C 23.094 0.082 1 212 91 91 ALA N N 127.646 0.128 1 213 92 92 THR C C 174.541 0.058 1 214 92 92 THR CA C 60.846 0.069 1 215 92 92 THR CB C 69.860 0.058 1 216 92 92 THR CG2 C 21.896 0.058 1 217 92 92 THR N N 125.728 0.085 1 218 93 93 GLY C C 169.980 0.096 1 219 93 93 GLY CA C 47.293 0.052 1 220 93 93 GLY N N 114.618 0.086 1 221 94 94 PHE C C 173.735 0.055 1 222 94 94 PHE CA C 54.379 0.086 1 223 94 94 PHE CB C 45.243 0.114 1 224 94 94 PHE CG C 138.441 0.254 1 225 94 94 PHE CD1 C 132.141 0.188 3 226 94 94 PHE CD2 C 132.141 0.188 3 227 94 94 PHE CE1 C 129.437 0.135 3 228 94 94 PHE CE2 C 129.437 0.135 3 229 94 94 PHE N N 126.440 0.093 1 230 95 95 VAL C C 171.405 0.058 1 231 95 95 VAL CA C 61.086 0.081 1 232 95 95 VAL CB C 34.917 0.041 1 233 95 95 VAL CG1 C 22.304 0.067 2 234 95 95 VAL CG2 C 20.551 0.036 2 235 95 95 VAL N N 127.963 0.113 1 236 96 96 LYS C C 173.177 0.079 1 237 96 96 LYS CA C 54.815 0.067 1 238 96 96 LYS CB C 38.072 0.083 1 239 96 96 LYS CG C 25.726 0.086 1 240 96 96 LYS CD C 31.131 0.056 1 241 96 96 LYS CE C 41.819 0.087 1 242 96 96 LYS N N 133.076 0.105 1 243 97 97 LYS C C 175.254 0.017 1 244 97 97 LYS CA C 54.037 0.082 1 245 97 97 LYS CB C 34.150 0.086 1 246 97 97 LYS N N 130.035 0.139 1 247 98 98 ASP C C 177.192 0.073 1 248 98 98 ASP CA C 54.775 0.054 1 249 98 98 ASP CB C 43.089 0.102 1 250 98 98 ASP N N 124.027 0.137 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 13C-13C DARR' '2D NCA(CX)' '3D NCACX DARR' '3D NCOCX DARR' '2D CA(NCO)CX DARR' '3D CANCO(CX)' '3D CAN(CO)CX 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 alpha-synuclein _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 44 44 THR C C 175.518 0.086 1 2 44 44 THR CA C 59.416 0.118 1 3 44 44 THR CB C 71.661 0.078 1 4 44 44 THR CG2 C 21.748 0.000 1 5 44 44 THR N N 112.226 0.047 1 6 45 45 LYS C C 173.765 0.079 1 7 45 45 LYS CA C 56.149 0.073 1 8 45 45 LYS CB C 37.056 0.101 1 9 45 45 LYS CG C 31.915 0.096 1 10 45 45 LYS N N 122.213 0.221 1 11 46 46 GLU C C 174.978 0.087 1 12 46 46 GLU CA C 53.683 0.098 1 13 46 46 GLU CB C 32.253 0.084 1 14 46 46 GLU CG C 34.893 0.123 1 15 46 46 GLU CD C 182.900 0.090 1 16 46 46 GLU N N 126.273 0.125 1 17 47 47 GLY C C 172.811 0.071 1 18 47 47 GLY CA C 48.412 0.082 1 19 47 47 GLY N N 115.874 0.116 1 20 48 48 VAL C C 174.796 0.134 1 21 48 48 VAL CA C 59.341 0.081 1 22 48 48 VAL CB C 37.826 0.131 1 23 48 48 VAL CG1 C 24.020 0.103 2 24 48 48 VAL CG2 C 20.791 0.117 2 25 48 48 VAL N N 118.440 0.074 1 stop_ save_