data_18860 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solid-state NMR assignment of a-synuclein fibrils ; _BMRB_accession_number 18860 _BMRB_flat_file_name bmr18860.str _Entry_type original _Submission_date 2012-11-26 _Accession_date 2012-11-26 _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 Gath Julia . . 2 Bousset Luc . . 3 Habenstein Birgit . . 4 Melki Ronald . . 5 Boeckmann Anja . . 6 Meier Beat H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 287 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-06-04 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 16939 'NMR Data Upload' 17498 'Solid-state NMR assignment of alpha-synuclein amyloid fibrils' 18232 'Solid-state NMR assignments for mouse alpha-synuclein fibrils' stop_ _Original_release_date 2013-06-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solid-state NMR sequential assignments of -synuclein.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21744165 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gath Julia . . 2 Habenstein Birgit . . 3 Bousset Luc . . 4 Melki Ronald . . 5 Meier Beat H. . 6 Bockmann Anja . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 6 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 51 _Page_last 55 _Year 2012 _Details . loop_ _Keyword assignments a-synuclein fibrils 'secondary structure' 'solid-state NMR' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'a-synuclein fibrils' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'a-synuclein chain A' $a-synuclein 'a-synuclein chain B' $a-synuclein 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_a-synuclein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common a-synuclein _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MDVFMKGLSKAKEGVVAAAE 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 LEU 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 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 100.00 140 100.00 100.00 1.13e-89 BMRB 16302 alpha-synuclein 100.00 140 100.00 100.00 1.13e-89 BMRB 16342 human_a-synuclein 100.00 140 100.00 100.00 1.13e-89 BMRB 16543 "monomer alpha-synuclein" 100.00 140 100.00 100.00 1.13e-89 BMRB 16546 A30P_alpha-synuclein 100.00 140 99.29 99.29 9.97e-89 BMRB 16547 E46K_alpha-synuclein 100.00 140 99.29 100.00 4.80e-89 BMRB 16548 A53T_alpha-synuclein 100.00 140 99.29 99.29 3.98e-89 BMRB 16904 alpha-synuclein 100.00 140 100.00 100.00 1.13e-89 BMRB 16939 WT_alpha-synuclein_fibrils 100.00 140 99.29 99.29 2.03e-88 BMRB 17214 A30P_alpha-synuclein 100.00 140 99.29 99.29 9.97e-89 BMRB 17498 alpha-synuclein 100.00 140 100.00 100.00 1.13e-89 BMRB 17648 A30P_alpha-synuclein 100.00 140 98.57 98.57 2.17e-87 BMRB 17649 A53T_alpha-synuclein_fibrils 100.00 140 98.57 98.57 7.35e-88 BMRB 17654 E46K_alpha-synuclein_fibrils 100.00 140 98.57 99.29 8.56e-88 BMRB 17665 aSyn 100.00 150 100.00 100.00 5.08e-89 BMRB 17910 wild-type_alpha-synuclein_formed_in_phospholipid_vesicles 100.00 140 99.29 99.29 2.03e-88 BMRB 18207 A53T_alpha-synuclein_fibrils 100.00 140 98.57 98.57 7.35e-88 BMRB 18208 E46K_alpha-synuclein_fibrils 100.00 140 98.57 99.29 8.56e-88 BMRB 18243 alpha-synuclein_fibrils 100.00 140 99.29 99.29 2.03e-88 BMRB 18857 alpha_synuclein 100.00 140 100.00 100.00 1.13e-89 BMRB 19257 Alpha-synuclein 100.00 140 100.00 100.00 1.13e-89 BMRB 19337 aSyn 100.00 140 100.00 100.00 1.13e-89 BMRB 19338 aSyn_A53T 100.00 140 99.29 99.29 3.98e-89 BMRB 19344 aSyn_S87N 100.00 140 99.29 100.00 4.35e-89 BMRB 19345 aSyn_A53T&S87N 100.00 140 98.57 99.29 1.94e-88 BMRB 19350 acet_aSyn 100.00 140 100.00 100.00 1.13e-89 BMRB 19351 acet_aSyn_A53T 100.00 140 99.29 99.29 3.98e-89 BMRB 25227 aSyn-WT 100.00 140 100.00 100.00 1.13e-89 BMRB 25228 H50Q 100.00 140 99.29 99.29 1.72e-88 PDB 1XQ8 "Human Micelle-Bound Alpha-Synuclein" 100.00 140 100.00 100.00 1.13e-89 PDB 2KKW "Slas-Micelle Bound Alpha-Synuclein" 100.00 140 100.00 100.00 1.13e-89 DBJ BAB29375 "unnamed protein product [Mus musculus]" 72.86 122 97.06 99.02 2.55e-56 DBJ BAF82858 "unnamed protein product [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 DBJ BAG73790 "synuclein, alpha [synthetic construct]" 100.00 140 100.00 100.00 1.13e-89 EMBL CAG33339 "SNCA [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 EMBL CAG46454 "SNCA [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 GB AAA16117 "AD amyloid [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 GB AAC02114 "NACP/alpha-synuclein [Homo sapiens]" 100.00 140 98.57 98.57 5.65e-88 GB AAG30302 "SNCA isoform NACP140 [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 GB AAH13293 "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 GB AAI08276 "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 REF NP_000336 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 REF NP_001009158 "alpha-synuclein [Pan troglodytes]" 100.00 140 100.00 100.00 1.13e-89 REF NP_001032222 "alpha-synuclein [Sus scrofa]" 100.00 140 97.86 97.86 1.58e-86 REF NP_001129014 "alpha-synuclein [Pongo abelii]" 100.00 140 99.29 99.29 1.90e-88 REF NP_001139526 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 SP P37840 "RecName: Full=Alpha-synuclein; AltName: Full=Non-A beta component of AD amyloid; AltName: Full=Non-A4 component of amyloid prec" 100.00 140 100.00 100.00 1.13e-89 SP P61139 "RecName: Full=Alpha-synuclein" 100.00 140 99.29 100.00 2.38e-89 SP P61140 "RecName: Full=Alpha-synuclein" 100.00 140 100.00 100.00 1.13e-89 SP P61142 "RecName: Full=Alpha-synuclein" 100.00 140 98.57 100.00 3.31e-89 SP P61143 "RecName: Full=Alpha-synuclein" 100.00 140 98.57 100.00 3.31e-89 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $a-synuclein Human 9606 Eukaryota Metazoa Homo sapiens ; Gene name: SNCA The uniprot reference is P37840 ; 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 $a-synuclein 'recombinant technology' . Escherichia coli 'BL21 DE3 Codon +' pET 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 $a-synuclein 7 mg '[U-100% 13C; U-100% 15N]' TRIS 20 mM 'natural abundance' 'potassium chloride' 200 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CCPN _Saveframe_category software _Name CCPN _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DARR_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DARR' _Sample_label $sample_1 save_ save_2D_NCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCA' _Sample_label $sample_1 save_ save_2D_NCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCO' _Sample_label $sample_1 save_ save_3D_NCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACB' _Sample_label $sample_1 save_ save_3D_NCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACO' _Sample_label $sample_1 save_ save_3D_CANCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CANCO' _Sample_label $sample_1 save_ save_3D_NCOCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCA' _Sample_label $sample_1 save_ save_3D_CCC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCC' _Sample_label $sample_1 save_ save_2D_13C_INEPT_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C INEPT' _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 pH 7.5 . pH pressure 1 . atm temperature 278 . 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 protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 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_ChainA _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DARR' '2D NCA' '2D NCO' '3D NCACB' '3D NCACO' '3D CANCO' '3D NCOCA' '3D CCC' 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 'a-synuclein chain A' _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 15 15 VAL C C 174.989 0.15 1 2 16 16 VAL C C 172.840 0.15 1 3 16 16 VAL CA C 59.699 0.15 1 4 16 16 VAL CB C 37.039 0.15 1 5 16 16 VAL N N 122.198 0.15 1 6 17 17 ALA C C 174.740 0.15 1 7 17 17 ALA CA C 50.690 0.15 1 8 17 17 ALA CB C 24.286 0.15 1 9 17 17 ALA N N 127.891 0.15 1 10 18 18 ALA C C 175.708 0.15 1 11 18 18 ALA CA C 50.807 0.15 1 12 18 18 ALA CB C 23.734 0.15 1 13 18 18 ALA N N 124.992 0.15 1 14 19 19 ALA C C 175.279 0.15 1 15 19 19 ALA CA C 51.162 0.15 1 16 19 19 ALA CB C 23.794 0.15 1 17 19 19 ALA N N 125.140 0.15 1 18 20 20 GLU CA C 55.050 0.15 1 19 20 20 GLU CB C 35.082 0.15 1 20 20 20 GLU CG C 36.618 0.15 1 21 20 20 GLU N N 120.120 0.15 1 22 37 37 VAL C C 174.758 0.15 1 23 37 37 VAL CA C 61.077 0.15 1 24 38 38 LEU C C 173.318 0.15 1 25 38 38 LEU CA C 55.071 0.15 1 26 38 38 LEU CB C 43.059 0.15 1 27 38 38 LEU CG C 28.977 0.15 1 28 38 38 LEU CD1 C 24.839 0.15 2 29 38 38 LEU CD2 C 26.189 0.15 2 30 38 38 LEU N N 134.231 0.15 1 31 39 39 TYR C C 173.388 0.15 1 32 39 39 TYR CA C 56.293 0.15 1 33 39 39 TYR CB C 42.124 0.15 1 34 39 39 TYR N N 129.272 0.15 1 35 40 40 VAL C C 173.099 0.15 1 36 40 40 VAL CA C 60.704 0.15 1 37 40 40 VAL CB C 34.984 0.15 1 38 40 40 VAL CG1 C 21.302 0.15 2 39 40 40 VAL CG2 C 21.710 0.15 2 40 40 40 VAL N N 128.197 0.15 1 41 41 41 GLY C C 173.150 0.15 1 42 41 41 GLY CA C 44.761 0.15 1 43 41 41 GLY N N 115.298 0.15 1 44 42 42 SER C C 174.094 0.15 1 45 42 42 SER CA C 55.324 0.15 1 46 42 42 SER CB C 65.940 0.15 1 47 42 42 SER N N 118.440 0.15 1 48 43 43 LYS C C 175.424 0.15 1 49 43 43 LYS CA C 55.500 0.15 1 50 43 43 LYS CB C 35.814 0.15 1 51 43 43 LYS N N 129.426 0.15 1 52 44 44 THR C C 174.182 0.15 1 53 44 44 THR CA C 60.774 0.15 1 54 44 44 THR CB C 72.166 0.15 1 55 44 44 THR CG2 C 21.709 0.15 1 56 44 44 THR N N 123.746 0.15 1 57 45 45 LYS C C 174.647 0.15 1 58 45 45 LYS CA C 60.397 0.15 1 59 45 45 LYS CB C 32.779 0.15 1 60 45 45 LYS CG C 27.489 0.15 1 61 45 45 LYS CD C 31.310 0.15 1 62 45 45 LYS CE C 42.366 0.15 1 63 45 45 LYS N N 129.195 0.15 1 64 46 46 GLU C C 174.863 0.15 1 65 46 46 GLU CA C 54.617 0.15 1 66 46 46 GLU CB C 33.257 0.15 1 67 46 46 GLU CG C 36.359 0.15 1 68 46 46 GLU CD C 183.504 0.15 1 69 46 46 GLU N N 118.415 0.204 1 70 47 47 GLY C C 171.365 0.15 1 71 47 47 GLY CA C 45.042 0.15 1 72 47 47 GLY N N 109.911 0.215 1 73 48 48 VAL C C 175.041 0.15 1 74 48 48 VAL CA C 61.566 0.15 1 75 48 48 VAL CB C 34.451 0.15 1 76 48 48 VAL CG2 C 21.101 0.15 1 77 48 48 VAL N N 127.904 0.15 1 78 49 49 VAL C C 173.882 0.15 1 79 49 49 VAL CA C 60.550 0.15 1 80 49 49 VAL CB C 36.601 0.15 1 81 49 49 VAL CG1 C 21.179 0.15 2 82 49 49 VAL CG2 C 23.495 0.15 2 83 49 49 VAL N N 124.973 0.269 1 84 50 50 HIS C C 177.245 0.15 1 85 50 50 HIS CA C 53.884 0.15 1 86 50 50 HIS CB C 32.780 0.164 1 87 50 50 HIS CG C 133.280 0.15 1 88 50 50 HIS CD2 C 120.513 0.15 1 89 50 50 HIS CE1 C 133.799 0.15 1 90 50 50 HIS N N 126.400 0.15 1 91 51 51 GLY C C 171.165 0.15 1 92 51 51 GLY CA C 49.113 0.15 1 93 51 51 GLY N N 116.707 0.15 1 94 52 52 VAL C C 175.313 0.15 1 95 52 52 VAL CA C 61.331 0.15 1 96 52 52 VAL CB C 35.493 0.15 1 97 52 52 VAL CG1 C 21.514 0.15 2 98 52 52 VAL CG2 C 23.088 0.15 2 99 52 52 VAL N N 123.220 0.15 1 100 53 53 ALA C C 176.587 0.15 1 101 53 53 ALA CA C 51.038 0.15 1 102 53 53 ALA CB C 23.210 0.15 1 103 53 53 ALA N N 131.812 0.15 1 104 54 54 THR C C 172.970 0.15 1 105 54 54 THR CA C 62.965 0.15 1 106 54 54 THR CB C 69.905 0.15 1 107 54 54 THR CG2 C 23.158 0.15 1 108 54 54 THR N N 123.016 0.15 1 109 55 55 VAL C C 175.757 0.15 1 110 55 55 VAL CA C 60.602 0.15 1 111 55 55 VAL CB C 36.519 0.15 1 112 55 55 VAL CG1 C 21.308 0.15 2 113 55 55 VAL CG2 C 20.565 0.15 2 114 55 55 VAL N N 126.200 0.15 1 115 56 56 ALA C C 178.457 0.15 1 116 56 56 ALA CA C 50.386 0.15 1 117 56 56 ALA CB C 23.366 0.15 1 118 56 56 ALA N N 127.226 0.156 1 119 57 57 GLU C C 175.842 0.15 1 120 57 57 GLU CA C 59.978 0.15 1 121 57 57 GLU CB C 28.850 0.167 1 122 57 57 GLU CG C 37.048 0.15 1 123 57 57 GLU CD C 183.480 0.15 1 124 57 57 GLU N N 121.227 0.15 1 125 58 58 LYS C C 173.731 0.15 1 126 58 58 LYS CA C 55.445 0.15 1 127 58 58 LYS CB C 35.684 0.15 1 128 58 58 LYS CG C 25.844 0.15 1 129 58 58 LYS CD C 30.129 0.15 1 130 58 58 LYS N N 119.991 0.180 1 131 59 59 THR C C 172.438 0.15 1 132 59 59 THR CA C 57.123 0.15 1 133 59 59 THR CB C 68.765 0.15 1 134 59 59 THR CG2 C 18.968 0.15 1 135 59 59 THR N N 119.582 0.15 1 136 60 60 LYS C C 174.630 0.15 1 137 60 60 LYS CA C 58.727 0.15 1 138 60 60 LYS CB C 33.087 0.152 1 139 60 60 LYS CG C 26.156 0.15 1 140 60 60 LYS CD C 29.689 0.15 1 141 60 60 LYS N N 123.151 0.15 1 142 61 61 GLU C C 176.325 0.15 1 143 61 61 GLU CA C 56.414 0.15 1 144 61 61 GLU CB C 32.578 0.15 1 145 61 61 GLU CG C 33.389 0.15 1 146 61 61 GLU N N 116.356 0.15 1 147 62 62 GLN C C 174.521 0.15 1 148 62 62 GLN CA C 55.504 0.15 1 149 62 62 GLN CB C 33.465 0.15 1 150 62 62 GLN CG C 35.820 0.15 1 151 62 62 GLN CD C 178.428 0.15 1 152 62 62 GLN N N 121.327 0.15 1 153 62 62 GLN NE2 N 110.739 0.15 1 154 63 63 VAL C C 175.674 0.15 1 155 63 63 VAL CA C 60.933 0.15 1 156 63 63 VAL CB C 36.761 0.15 1 157 63 63 VAL CG1 C 21.921 0.15 2 158 63 63 VAL CG2 C 20.713 0.15 2 159 63 63 VAL N N 123.149 0.15 1 160 64 64 THR C C 173.405 0.15 1 161 64 64 THR CA C 61.981 0.15 1 162 64 64 THR CB C 70.118 0.15 1 163 64 64 THR CG2 C 19.796 0.15 1 164 64 64 THR N N 125.590 0.15 1 165 65 65 ASN C C 173.767 0.15 1 166 65 65 ASN CA C 51.911 0.15 1 167 65 65 ASN CB C 40.984 0.15 1 168 65 65 ASN N N 123.156 0.15 1 169 65 65 ASN ND2 N 109.902 0.15 1 170 66 66 VAL C C 175.362 0.15 1 171 66 66 VAL CA C 61.446 0.15 1 172 66 66 VAL CB C 32.674 0.15 1 173 66 66 VAL CG1 C 19.376 0.15 2 174 66 66 VAL CG2 C 21.774 0.15 2 175 66 66 VAL N N 124.073 0.15 1 176 67 67 GLY C C 174.040 0.15 1 177 67 67 GLY CA C 45.437 0.15 1 178 67 67 GLY N N 118.939 0.15 1 179 68 68 GLY C C 171.585 0.15 1 180 68 68 GLY CA C 43.951 0.15 1 181 68 68 GLY N N 109.001 0.15 1 182 69 69 ALA C C 175.667 0.15 1 183 69 69 ALA CA C 49.989 0.15 1 184 69 69 ALA CB C 21.955 0.15 1 185 69 69 ALA N N 125.710 0.15 1 186 70 70 VAL C C 175.720 0.15 1 187 70 70 VAL CA C 61.191 0.15 1 188 70 70 VAL CB C 34.055 0.15 1 189 70 70 VAL CG1 C 21.768 0.15 2 190 70 70 VAL CG2 C 22.803 0.15 2 191 70 70 VAL N N 122.300 0.15 1 192 71 71 VAL C C 174.307 0.15 1 193 71 71 VAL CA C 60.984 0.15 1 194 71 71 VAL CB C 34.034 0.15 1 195 71 71 VAL CG1 C 19.916 0.15 2 196 71 71 VAL CG2 C 20.210 0.15 2 197 71 71 VAL N N 131.767 0.15 1 198 72 72 THR C C 173.248 0.15 1 199 72 72 THR CA C 60.530 0.15 1 200 72 72 THR CB C 70.533 0.15 1 201 72 72 THR CG2 C 23.418 0.15 1 202 72 72 THR N N 125.141 0.15 1 203 73 73 GLY C C 174.356 0.15 1 204 73 73 GLY CA C 47.671 0.15 1 205 73 73 GLY N N 113.085 0.15 1 206 74 74 VAL C C 178.119 0.15 1 207 74 74 VAL CA C 69.343 0.15 1 208 74 74 VAL CB C 29.377 0.15 1 209 74 74 VAL CG1 C 22.621 0.15 2 210 74 74 VAL CG2 C 24.345 0.15 2 211 74 74 VAL N N 119.012 0.206 1 212 75 75 THR C C 172.225 0.15 1 213 75 75 THR CA C 62.822 0.15 1 214 75 75 THR CB C 69.337 0.15 1 215 75 75 THR CG2 C 22.140 0.15 1 216 75 75 THR N N 119.636 0.15 1 217 76 76 ALA C C 174.680 0.15 1 218 76 76 ALA CA C 50.374 0.15 1 219 76 76 ALA CB C 22.099 0.15 1 220 76 76 ALA N N 132.300 0.15 1 221 77 77 VAL C C 173.159 0.15 1 222 77 77 VAL CA C 60.478 0.15 1 223 77 77 VAL CB C 36.181 0.15 1 224 77 77 VAL CG1 C 21.539 0.15 2 225 77 77 VAL CG2 C 21.859 0.15 2 226 77 77 VAL N N 122.132 0.155 1 227 78 78 ALA C C 174.402 0.15 1 228 78 78 ALA CA C 49.650 0.15 1 229 78 78 ALA CB C 21.784 0.15 1 230 78 78 ALA N N 129.486 0.15 1 231 79 79 GLN C C 175.631 0.15 1 232 79 79 GLN CA C 53.597 0.15 1 233 79 79 GLN CB C 33.291 0.15 1 234 79 79 GLN CG C 35.215 0.15 1 235 79 79 GLN CD C 178.725 0.15 1 236 79 79 GLN N N 122.452 0.15 1 237 80 80 LYS C C 174.818 0.15 1 238 80 80 LYS CA C 57.640 0.15 1 239 80 80 LYS CB C 28.942 0.15 1 240 80 80 LYS CG C 26.969 0.15 1 241 80 80 LYS N N 127.778 0.15 1 242 81 81 THR C C 174.106 0.15 1 243 81 81 THR CA C 59.735 0.15 1 244 81 81 THR CB C 73.744 0.15 1 245 81 81 THR CG2 C 22.445 0.15 1 246 81 81 THR N N 108.228 0.15 1 247 82 82 VAL C C 174.331 0.15 1 248 82 82 VAL CA C 64.646 0.15 1 249 82 82 VAL CB C 28.431 0.15 1 250 82 82 VAL CG1 C 23.622 0.15 2 251 82 82 VAL CG2 C 22.667 0.15 2 252 82 82 VAL N N 121.354 0.15 1 253 83 83 GLU C C 175.631 0.15 1 254 83 83 GLU CA C 54.838 0.15 1 255 83 83 GLU N N 119.690 0.15 1 256 84 84 GLY C C 172.075 0.15 1 257 84 84 GLY CA C 44.968 0.15 1 258 84 84 GLY N N 113.010 0.15 1 259 85 85 ALA C C 176.684 0.15 1 260 85 85 ALA CA C 50.089 0.15 1 261 85 85 ALA CB C 22.614 0.15 1 262 85 85 ALA N N 125.857 0.15 1 263 86 86 GLY C C 170.839 0.15 1 264 86 86 GLY CA C 45.287 0.15 1 265 86 86 GLY N N 110.982 0.15 1 266 87 87 SER C C 174.808 0.15 1 267 87 87 SER CA C 56.031 0.15 1 268 87 87 SER CB C 67.771 0.15 1 269 87 87 SER N N 116.891 0.177 1 270 88 88 ILE C C 173.334 0.15 1 271 88 88 ILE CA C 60.856 0.15 1 272 88 88 ILE CB C 43.124 0.15 1 273 88 88 ILE CG1 C 28.093 0.15 1 274 88 88 ILE CG2 C 16.797 0.15 1 275 88 88 ILE CD1 C 13.953 0.15 1 276 88 88 ILE N N 124.563 0.15 1 277 89 89 ALA C C 174.954 0.15 1 278 89 89 ALA CA C 50.113 0.15 1 279 89 89 ALA CB C 21.791 0.15 1 280 89 89 ALA N N 128.406 0.15 1 281 90 90 ALA C C 175.146 0.15 1 282 90 90 ALA CA C 49.857 0.15 1 283 90 90 ALA CB C 21.104 0.15 1 284 90 90 ALA N N 124.673 0.15 1 285 91 91 ALA C C 175.356 0.15 1 286 91 91 ALA CA C 50.285 0.15 1 287 91 91 ALA CB C 22.939 0.15 1 288 91 91 ALA N N 131.758 0.15 1 289 92 92 THR C C 174.573 0.15 1 290 92 92 THR CA C 61.148 0.15 1 291 92 92 THR CB C 71.786 0.15 1 292 92 92 THR CG2 C 22.835 0.15 1 293 92 92 THR N N 122.596 0.15 1 stop_ save_ save_ChainB _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DARR' '2D NCA' '2D NCO' '3D NCACB' '3D NCACO' '3D CANCO' '3D NCOCA' '3D CCC' 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 'a-synuclein chain B' _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 42 42 SER C C 174.172 0.15 1 2 42 42 SER CA C 55.326 0.15 1 3 42 42 SER CB C 66.452 0.15 1 4 42 42 SER N N 118.389 0.15 1 5 79 79 GLN C C 176.525 0.15 1 6 79 79 GLN CA C 53.279 0.15 1 7 79 79 GLN CB C 33.546 0.15 1 8 79 79 GLN CG C 35.313 0.15 1 9 79 79 GLN CD C 178.689 0.15 1 10 79 79 GLN N N 122.293 0.15 1 11 79 79 GLN NE2 N 114.292 0.15 1 12 80 80 LYS C C 175.254 0.15 1 13 80 80 LYS CA C 57.410 0.15 1 14 80 80 LYS CB C 29.762 0.15 1 15 80 80 LYS N N 132.277 0.241 1 16 81 81 THR C C 173.884 0.15 1 17 81 81 THR CA C 61.099 0.15 1 18 81 81 THR CB C 74.065 0.15 1 19 81 81 THR CG2 C 21.209 0.15 1 20 81 81 THR N N 112.126 0.15 1 21 82 82 VAL C C 173.836 0.15 1 22 82 82 VAL CA C 66.029 0.15 1 23 82 82 VAL CB C 28.299 0.15 1 24 82 82 VAL CG1 C 22.846 0.15 2 25 82 82 VAL CG2 C 23.638 0.15 2 26 82 82 VAL N N 122.431 0.15 1 27 83 83 GLU C C 175.986 0.15 1 28 83 83 GLU CA C 54.172 0.15 1 29 83 83 GLU N N 121.434 0.167 1 30 84 84 GLY C C 172.019 0.15 1 31 84 84 GLY CA C 44.889 0.15 1 32 84 84 GLY N N 113.371 0.15 1 33 85 85 ALA C C 177.225 0.15 1 34 85 85 ALA CA C 49.828 0.15 1 35 85 85 ALA CB C 24.022 0.15 1 36 85 85 ALA N N 125.044 0.15 1 37 86 86 GLY C C 172.030 0.15 1 38 86 86 GLY CA C 44.743 0.15 1 39 86 86 GLY N N 113.098 0.15 1 40 87 87 SER C C 174.853 0.15 1 41 87 87 SER CA C 55.862 0.15 1 42 87 87 SER CB C 66.204 0.15 1 43 87 87 SER N N 113.914 0.15 1 44 88 88 ILE C C 173.736 0.15 1 45 88 88 ILE CA C 60.751 0.15 1 46 88 88 ILE CB C 42.525 0.15 1 47 88 88 ILE CG1 C 28.104 0.15 1 48 88 88 ILE CG2 C 16.984 0.15 1 49 88 88 ILE CD1 C 13.969 0.15 1 50 88 88 ILE N N 128.732 0.15 1 51 89 89 ALA C C 175.164 0.15 1 52 89 89 ALA CA C 50.173 0.15 1 53 89 89 ALA CB C 21.058 0.15 1 54 89 89 ALA N N 132.065 0.158 1 55 90 90 ALA C C 175.297 0.15 1 56 90 90 ALA CA C 50.197 0.15 1 57 90 90 ALA CB C 21.057 0.15 1 58 90 90 ALA N N 123.596 0.15 1 59 91 91 ALA C C 176.373 0.15 1 60 91 91 ALA CA C 50.931 0.15 1 61 91 91 ALA CB C 22.155 0.15 1 62 91 91 ALA N N 132.481 0.15 1 63 92 92 THR C C 174.530 0.15 1 64 92 92 THR CA C 61.002 0.15 1 65 92 92 THR CB C 71.494 0.15 1 66 92 92 THR CG2 C 22.558 0.15 1 67 92 92 THR N N 121.814 0.15 1 68 93 93 GLY C C 171.668 0.15 1 69 93 93 GLY CA C 49.079 0.15 1 70 93 93 GLY N N 117.295 0.199 1 71 94 94 PHE C C 175.118 0.15 1 72 94 94 PHE CA C 56.287 0.15 1 73 94 94 PHE CB C 41.240 0.15 1 74 94 94 PHE N N 126.146 0.156 1 stop_ save_