data_16342 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, 15N and 13C-beta Chemical Shift Assignments for alpha-synuclein at pH 3 ; _BMRB_accession_number 16342 _BMRB_flat_file_name bmr16342.str _Entry_type original _Submission_date 2009-06-09 _Accession_date 2009-06-09 _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 Cho Min-Kyu . . 2 Kim Hai-Young . . 3 Zweckstetter Markus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 130 "13C chemical shifts" 375 "15N chemical shifts" 130 "residual dipolar couplings" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-04-29 update BMRB 'update related entries, etc.' 2009-08-28 update BMRB 'complete entry citation' 2009-07-06 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16300 aSyn 16547 'aSyn E46K-pH6' 16904 alpha-synuclei 5744 'Broken Alpha-helix in Folded Alpha-synuclein' 6968 'NOE's of unfolded alpha-synuclein' 7244 gSyn stop_ save_ ############################# # Citation for this entry # ############################# save_Protein_Science _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural characterization of alpha-synuclein in an aggregation prone state' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19554627 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cho Min-Kyu . . 2 Nodet Gabrielle . . 3 Kim Hai-Young . . 4 Jensen Malene R. . 5 Bernado Pau . . 6 Fernandez Claudio O. . 7 Becker Stefan . . 8 Blackledge Martin . . 9 Zweckstetter Markus . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 18 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1840 _Page_last 1846 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name a-synuclein _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human a-synuclein' $human_a-synuclein stop_ _System_molecular_weight . _System_physical_state denatured _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_human_a-synuclein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common human_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 2015-10-07 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 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 9.92e-89 BMRB 16547 E46K_alpha-synuclein 100.00 140 99.29 100.00 4.77e-89 BMRB 16548 A53T_alpha-synuclein 100.00 140 99.29 99.29 3.97e-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 2.02e-88 BMRB 17214 A30P_alpha-synuclein 100.00 140 99.29 99.29 9.92e-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 2.16e-87 BMRB 17649 A53T_alpha-synuclein_fibrils 100.00 140 98.57 98.57 7.32e-88 BMRB 17654 E46K_alpha-synuclein_fibrils 100.00 140 98.57 99.29 8.52e-88 BMRB 17665 aSyn 100.00 150 100.00 100.00 5.06e-89 BMRB 17910 wild-type_alpha-synuclein_formed_in_phospholipid_vesicles 100.00 140 99.29 99.29 2.02e-88 BMRB 18207 A53T_alpha-synuclein_fibrils 100.00 140 98.57 98.57 7.32e-88 BMRB 18208 E46K_alpha-synuclein_fibrils 100.00 140 98.57 99.29 8.52e-88 BMRB 18243 alpha-synuclein_fibrils 100.00 140 99.29 99.29 2.02e-88 BMRB 18857 alpha_synuclein 100.00 140 100.00 100.00 1.13e-89 BMRB 18860 a-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 3.97e-89 BMRB 19344 aSyn_S87N 100.00 140 99.29 100.00 4.33e-89 BMRB 19345 aSyn_A53T&S87N 100.00 140 98.57 99.29 1.93e-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 3.97e-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 1.71e-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 2.54e-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 5.63e-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 1.57e-86 REF NP_001129014 "alpha-synuclein [Pongo abelii]" 100.00 140 99.29 99.29 1.89e-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 2.37e-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 3.29e-89 SP P61143 "RecName: Full=Alpha-synuclein" 100.00 140 98.57 100.00 3.29e-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 $human_a-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 $human_a-synuclein 'recombinant technology' . Escherichia coli BL21 T7 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 20 mM NaAcetate buffer at pH 3.0 100 mM NaCl ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $human_a-synuclein 300 uM '[U-13C; U-15N]' 'sodium chloride' 100 mM 'natural abundance' 'sodium acetate' 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . 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 600 _Details 'with cryo probe platform' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . 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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_Heteronuclear_NOE_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D Heteronuclear NOE' _Sample_label $sample_1 save_ save_2D_IPAP_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_R1rho_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N R1rho' _Sample_label $sample_1 save_ save_2D_1H-15N_R2_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N R2' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_pH3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.28 . M pH 3.0 0.1 pH pressure 1 . atm temperature 288 0.1 K stop_ save_ save_pH3_anisotropic _Saveframe_category sample_conditions _Details C8E5/Hexanol loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.28 . M pH 3.0 0.1 pH pressure 1 . atm temperature 288 0.1 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $pH3 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'human a-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 1 1 MET CA C 54.83 0.2 1 2 1 1 MET CB C 32.681 0.2 1 3 2 2 ASP H H 8.915 0.02 1 4 2 2 ASP C C 176.65 0.2 1 5 2 2 ASP CA C 52.69 0.2 1 6 2 2 ASP CB C 38.469 0.2 1 7 2 2 ASP N N 123.3 0.2 1 8 3 3 VAL H H 8.25 0.02 1 9 3 3 VAL C C 175.71 0.2 1 10 3 3 VAL CA C 62.439 0.2 1 11 3 3 VAL CB C 32.649 0.2 1 12 3 3 VAL N N 120.7 0.2 1 13 4 4 PHE H H 8.306 0.02 1 14 4 4 PHE C C 174.65 0.2 1 15 4 4 PHE CA C 57.73 0.2 1 16 4 4 PHE CB C 39.346 0.2 1 17 4 4 PHE N N 124 0.2 1 18 5 5 MET H H 8.19 0.02 1 19 5 5 MET N N 122.7 0.2 1 20 6 6 LYS H H 8.271 0.02 1 21 6 6 LYS C C 176.46 0.2 1 22 6 6 LYS CA C 56.525 0.2 1 23 6 6 LYS CB C 32.747 0.2 1 24 6 6 LYS N N 123.1 0.2 1 25 7 7 GLY H H 8.411 0.02 1 26 7 7 GLY CA C 45.026 0.2 1 27 7 7 GLY N N 110.3 0.2 1 28 8 8 LEU H H 8.063 0.02 1 29 8 8 LEU C C 177.59 0.2 1 30 8 8 LEU CA C 55.025 0.2 1 31 8 8 LEU CB C 42.413 0.2 1 32 8 8 LEU N N 121.9 0.2 1 33 9 9 SER H H 8.323 0.02 1 34 9 9 SER C C 174.61 0.2 1 35 9 9 SER CA C 58.15 0.2 1 36 9 9 SER CB C 63.69 0.2 1 37 9 9 SER N N 117 0.2 1 38 10 10 LYS H H 8.398 0.02 1 39 10 10 LYS C C 176.63 0.2 1 40 10 10 LYS CA C 56.54 0.2 1 41 10 10 LYS CB C 32.685 0.2 1 42 10 10 LYS N N 123.8 0.2 1 43 11 11 ALA H H 8.264 0.02 1 44 11 11 ALA C C 177.28 0.2 1 45 11 11 ALA CA C 52.638 0.2 1 46 11 11 ALA CB C 18.961 0.2 1 47 11 11 ALA N N 125 0.2 1 48 12 12 LYS H H 8.276 0.02 1 49 12 12 LYS C C 176.69 0.2 1 50 12 12 LYS CA C 56.351 0.2 1 51 12 12 LYS CB C 32.832 0.2 1 52 12 12 LYS N N 120.9 0.2 1 53 13 13 GLU H H 8.436 0.02 1 54 13 13 GLU C C 177.93 0.2 1 55 13 13 GLU CA C 55.89 0.2 1 56 13 13 GLU CB C 28.806 0.2 1 57 13 13 GLU N N 122 0.2 1 58 14 14 GLY H H 8.429 0.02 1 59 14 14 GLY C C 174.04 0.2 1 60 14 14 GLY CA C 45.313 0.2 1 61 14 14 GLY N N 110.2 0.2 1 62 15 15 VAL H H 7.976 0.02 1 63 15 15 VAL C C 176.58 0.2 1 64 15 15 VAL CA C 62.902 0.2 1 65 15 15 VAL CB C 32.614 0.2 1 66 15 15 VAL N N 120.4 0.2 1 67 16 16 VAL H H 8.274 0.02 1 68 16 16 VAL CA C 62.771 0.2 1 69 16 16 VAL CB C 32.597 0.2 1 70 16 16 VAL N N 125.4 0.2 1 71 17 17 ALA H H 8.42 0.02 1 72 17 17 ALA C C 177.7 0.2 1 73 17 17 ALA N N 128.3 0.2 1 74 18 18 ALA H H 8.285 0.02 1 75 18 18 ALA C C 177.95 0.2 1 76 18 18 ALA CA C 52.616 0.2 1 77 18 18 ALA CB C 18.946 0.2 1 78 18 18 ALA N N 123.6 0.2 1 79 19 19 ALA H H 8.232 0.02 1 80 19 19 ALA C C 178.14 0.2 1 81 19 19 ALA CA C 52.61 0.2 1 82 19 19 ALA CB C 18.881 0.2 1 83 19 19 ALA N N 123.1 0.2 1 84 20 20 GLU H H 8.226 0.02 1 85 20 20 GLU C C 176.39 0.2 1 86 20 20 GLU CA C 55.887 0.2 1 87 20 20 GLU CB C 28.666 0.2 1 88 20 20 GLU N N 119.6 0.2 1 89 21 21 LYS H H 8.321 0.02 1 90 21 21 LYS C C 176.92 0.2 1 91 21 21 LYS CA C 56.518 0.2 1 92 21 21 LYS CB C 32.678 0.2 1 93 21 21 LYS N N 122.7 0.2 1 94 22 22 THR H H 8.129 0.02 1 95 22 22 THR C C 174.53 0.2 1 96 22 22 THR CA C 61.927 0.2 1 97 22 22 THR CB C 69.759 0.2 1 98 22 22 THR N N 115.6 0.2 1 99 23 23 LYS H H 8.359 0.02 1 100 23 23 LYS CA C 56.503 0.2 1 101 23 23 LYS CB C 32.817 0.2 1 102 23 23 LYS N N 123.9 0.2 1 103 24 24 GLN C C 176.53 0.2 1 104 24 24 GLN CA C 55.932 0.2 1 105 24 24 GLN CB C 29.018 0.2 1 106 25 25 GLY H H 8.443 0.02 1 107 25 25 GLY C C 174.21 0.2 1 108 25 25 GLY CA C 45.297 0.2 1 109 25 25 GLY N N 110.7 0.2 1 110 26 26 VAL H H 8.016 0.02 1 111 26 26 VAL C C 176.31 0.2 1 112 26 26 VAL CA C 62.439 0.2 1 113 26 26 VAL CB C 32.619 0.2 1 114 26 26 VAL N N 120.1 0.2 1 115 27 27 ALA H H 8.418 0.02 1 116 27 27 ALA C C 177.98 0.2 1 117 27 27 ALA CA C 52.565 0.2 1 118 27 27 ALA CB C 18.903 0.2 1 119 27 27 ALA N N 127.6 0.2 1 120 28 28 GLU H H 8.307 0.02 1 121 28 28 GLU C C 176.14 0.2 1 122 28 28 GLU CA C 55.771 0.2 1 123 28 28 GLU CB C 28.72 0.2 1 124 28 28 GLU N N 120.3 0.2 1 125 29 29 ALA H H 8.309 0.02 1 126 29 29 ALA CA C 52.518 0.2 1 127 29 29 ALA CB C 18.965 0.2 1 128 29 29 ALA N N 125.4 0.2 1 129 30 30 ALA C C 178.45 0.2 1 130 30 30 ALA CA C 52.596 0.2 1 131 30 30 ALA CB C 18.954 0.2 1 132 31 31 GLY H H 8.332 0.02 1 133 31 31 GLY C C 174.22 0.2 1 134 31 31 GLY CA C 45.255 0.2 1 135 31 31 GLY N N 108.2 0.2 1 136 32 32 LYS H H 8.158 0.02 1 137 32 32 LYS C C 177.02 0.2 1 138 32 32 LYS CA C 56.109 0.2 1 139 32 32 LYS CB C 33.018 0.2 1 140 32 32 LYS N N 120.9 0.2 1 141 33 33 THR H H 8.194 0.02 1 142 33 33 THR C C 174.54 0.2 1 143 33 33 THR CA C 61.945 0.2 1 144 33 33 THR CB C 69.762 0.2 1 145 33 33 THR N N 115.7 0.2 1 146 34 34 LYS H H 8.397 0.02 1 147 34 34 LYS CA C 56.276 0.2 1 148 34 34 LYS CB C 32.832 0.2 1 149 34 34 LYS N N 124.1 0.2 1 150 35 35 GLU C C 176.49 0.2 1 151 35 35 GLU CA C 55.89 0.2 1 152 35 35 GLU CB C 28.806 0.2 1 153 36 36 GLY H H 8.441 0.02 1 154 36 36 GLY C C 173.94 0.2 1 155 36 36 GLY CA C 45.213 0.2 1 156 36 36 GLY N N 110.5 0.2 1 157 37 37 VAL H H 7.97 0.02 1 158 37 37 VAL C C 175.97 0.2 1 159 37 37 VAL CA C 62.387 0.2 1 160 37 37 VAL CB C 32.645 0.2 1 161 37 37 VAL N N 119.8 0.2 1 162 38 38 LEU H H 8.284 0.02 1 163 38 38 LEU C C 176.63 0.2 1 164 38 38 LEU CA C 54.589 0.2 1 165 38 38 LEU CB C 42.409 0.2 1 166 38 38 LEU N N 126.1 0.2 1 167 39 39 TYR H H 8.27 0.02 1 168 39 39 TYR C C 175.56 0.2 1 169 39 39 TYR CA C 57.773 0.2 1 170 39 39 TYR CB C 38.704 0.2 1 171 39 39 TYR N N 122.8 0.2 1 172 40 40 VAL H H 8.072 0.02 1 173 40 40 VAL C C 176.1 0.2 1 174 40 40 VAL CA C 62.095 0.2 1 175 40 40 VAL CB C 32.71 0.2 1 176 40 40 VAL N N 123.8 0.2 1 177 41 41 GLY H H 8.032 0.02 1 178 41 41 GLY C C 173.94 0.2 1 179 41 41 GLY CA C 45.089 0.2 1 180 41 41 GLY N N 112.4 0.2 1 181 42 42 SER H H 8.248 0.02 1 182 42 42 SER C C 174.88 0.2 1 183 42 42 SER CA C 58.168 0.2 1 184 42 42 SER CB C 63.81 0.2 1 185 42 42 SER N N 115.8 0.2 1 186 43 43 LYS H H 8.503 0.02 1 187 43 43 LYS C C 176.99 0.2 1 188 43 43 LYS CA C 56.382 0.2 1 189 43 43 LYS CB C 32.85 0.2 1 190 43 43 LYS N N 123.7 0.2 1 191 44 44 THR H H 8.143 0.02 1 192 44 44 THR C C 174.54 0.2 1 193 44 44 THR CA C 61.993 0.2 1 194 44 44 THR CB C 69.803 0.2 1 195 44 44 THR N N 115.6 0.2 1 196 45 45 LYS H H 8.444 0.02 1 197 45 45 LYS C C 176.44 0.2 1 198 45 45 LYS CA C 56.496 0.2 1 199 45 45 LYS CB C 32.627 0.2 1 200 45 45 LYS N N 124.2 0.2 1 201 46 46 GLU H H 8.389 0.02 1 202 46 46 GLU CA C 55.89 0.2 1 203 46 46 GLU CB C 28.806 0.2 1 204 46 46 GLU N N 121.9 0.2 1 205 47 47 GLY C C 173.77 0.2 1 206 47 47 GLY CA C 45.269 0.2 1 207 48 48 VAL H H 7.988 0.02 1 208 48 48 VAL C C 176.14 0.2 1 209 48 48 VAL CA C 62.223 0.2 1 210 48 48 VAL CB C 32.607 0.2 1 211 48 48 VAL N N 120.1 0.2 1 212 49 49 VAL H H 8.305 0.02 1 213 49 49 VAL C C 175.92 0.2 1 214 49 49 VAL CA C 62.139 0.2 1 215 49 49 VAL CB C 32.66 0.2 1 216 49 49 VAL N N 125.5 0.2 1 217 50 50 HIS H H 8.722 0.02 1 218 50 50 HIS C C 174.65 0.2 1 219 50 50 HIS CA C 54.981 0.2 1 220 50 50 HIS CB C 29.109 0.2 1 221 50 50 HIS N N 123.6 0.2 1 222 51 51 GLY H H 8.482 0.02 1 223 51 51 GLY C C 173.67 0.2 1 224 51 51 GLY CA C 45.074 0.2 1 225 51 51 GLY N N 110.9 0.2 1 226 52 52 VAL H H 8.122 0.02 1 227 52 52 VAL C C 175.95 0.2 1 228 52 52 VAL CA C 61.927 0.2 1 229 52 52 VAL CB C 32.922 0.2 1 230 52 52 VAL N N 119.9 0.2 1 231 53 53 ALA H H 8.511 0.02 1 232 53 53 ALA C C 177.85 0.2 1 233 53 53 ALA CA C 52.246 0.2 1 234 53 53 ALA CB C 19.108 0.2 1 235 53 53 ALA N N 128.6 0.2 1 236 54 54 THR H H 8.189 0.02 1 237 54 54 THR C C 175.89 0.2 1 238 54 54 THR CA C 61.725 0.2 1 239 54 54 THR CB C 69.858 0.2 1 240 54 54 THR N N 115 0.2 1 241 55 55 VAL H H 8.236 0.02 1 242 55 55 VAL C C 176.3 0.2 1 243 55 55 VAL CA C 62.432 0.2 1 244 55 55 VAL CB C 32.612 0.2 1 245 55 55 VAL N N 123.2 0.2 1 246 56 56 ALA H H 8.422 0.02 1 247 56 56 ALA C C 177.85 0.2 1 248 56 56 ALA CA C 52.448 0.2 1 249 56 56 ALA CB C 18.954 0.2 1 250 56 56 ALA N N 127.9 0.2 1 251 57 57 GLU H H 8.305 0.02 1 252 57 57 GLU C C 176.37 0.2 1 253 57 57 GLU CA C 55.742 0.2 1 254 57 57 GLU CB C 28.718 0.2 1 255 57 57 GLU N N 120.3 0.2 1 256 58 58 LYS H H 8.429 0.02 1 257 58 58 LYS C C 176.95 0.2 1 258 58 58 LYS CA C 56.108 0.2 1 259 58 58 LYS CB C 32.949 0.2 1 260 58 58 LYS N N 123 0.2 1 261 59 59 THR H H 8.172 0.02 1 262 59 59 THR C C 174.52 0.2 1 263 59 59 THR CA C 61.989 0.2 1 264 59 59 THR CB C 69.83 0.2 1 265 59 59 THR N N 116 0.2 1 266 60 60 LYS H H 8.398 0.02 1 267 60 60 LYS C C 176.69 0.2 1 268 60 60 LYS CA C 56.289 0.2 1 269 60 60 LYS CB C 32.773 0.2 1 270 60 60 LYS N N 124.4 0.2 1 271 61 61 GLU H H 8.39 0.02 1 272 61 61 GLU C C 175.31 0.2 1 273 61 61 GLU CA C 55.628 0.2 1 274 61 61 GLU CB C 28.583 0.2 1 275 61 61 GLU N N 122 0.2 1 276 62 62 GLN H H 8.375 0.02 1 277 62 62 GLN C C 175.86 0.2 1 278 62 62 GLN CA C 56.038 0.2 1 279 62 62 GLN CB C 29.19 0.2 1 280 62 62 GLN N N 121.1 0.2 1 281 63 63 VAL H H 8.297 0.02 1 282 63 63 VAL C C 176.3 0.2 1 283 63 63 VAL CA C 61.974 0.2 1 284 63 63 VAL CB C 32.689 0.2 1 285 63 63 VAL N N 122.2 0.2 1 286 64 64 THR H H 8.299 0.02 1 287 64 64 THR C C 173.99 0.2 1 288 64 64 THR CA C 61.723 0.2 1 289 64 64 THR CB C 69.819 0.2 1 290 64 64 THR N N 118.4 0.2 1 291 65 65 ASN H H 8.53 0.02 1 292 65 65 ASN CA C 52.943 0.2 1 293 65 65 ASN CB C 38.842 0.2 1 294 65 65 ASN N N 122.1 0.2 1 295 66 66 VAL H H 8.266 0.02 1 296 66 66 VAL C C 176.84 0.2 1 297 66 66 VAL CA C 62.63 0.2 1 298 66 66 VAL CB C 32.47 0.2 1 299 66 66 VAL N N 121.4 0.2 1 300 67 67 GLY H H 8.557 0.02 1 301 67 67 GLY C C 174.63 0.2 1 302 67 67 GLY CA C 45.26 0.2 1 303 67 67 GLY N N 112.9 0.2 1 304 68 68 GLY H H 8.234 0.02 1 305 68 68 GLY C C 173.7 0.2 1 306 68 68 GLY CA C 44.991 0.2 1 307 68 68 GLY N N 109.1 0.2 1 308 69 69 ALA H H 8.168 0.02 1 309 69 69 ALA C C 177.64 0.2 1 310 69 69 ALA CA C 52.15 0.2 1 311 69 69 ALA CB C 19.265 0.2 1 312 69 69 ALA N N 124 0.2 1 313 70 70 VAL H H 8.229 0.02 1 314 70 70 VAL C C 176.33 0.2 1 315 70 70 VAL N N 120.8 0.2 1 316 71 71 VAL H H 8.404 0.02 1 317 71 71 VAL C C 176.26 0.2 1 318 71 71 VAL CA C 62.238 0.2 1 319 71 71 VAL CB C 32.652 0.2 1 320 71 71 VAL N N 125.8 0.2 1 321 72 72 THR H H 8.32 0.02 1 322 72 72 THR C C 174.88 0.2 1 323 72 72 THR CA C 61.885 0.2 1 324 72 72 THR CB C 69.755 0.2 1 325 72 72 THR N N 119 0.2 1 326 73 73 GLY H H 8.438 0.02 1 327 73 73 GLY C C 173.97 0.2 1 328 73 73 GLY CA C 45.18 0.2 1 329 73 73 GLY N N 111.6 0.2 1 330 74 74 VAL H H 8.089 0.02 1 331 74 74 VAL C C 176.55 0.2 1 332 74 74 VAL CA C 61.901 0.2 1 333 74 74 VAL CB C 32.66 0.2 1 334 74 74 VAL N N 119.8 0.2 1 335 75 75 THR H H 8.305 0.02 1 336 75 75 THR C C 174.05 0.2 1 337 75 75 THR CA C 62.018 0.2 1 338 75 75 THR CB C 69.762 0.2 1 339 75 75 THR N N 119.3 0.2 1 340 76 76 ALA H H 8.377 0.02 1 341 76 76 ALA C C 177.58 0.2 1 342 76 76 ALA CA C 52.214 0.2 1 343 76 76 ALA CB C 19.276 0.2 1 344 76 76 ALA N N 127.7 0.2 1 345 77 77 VAL H H 8.151 0.02 1 346 77 77 VAL C C 176.04 0.2 1 347 77 77 VAL CA C 62.425 0.2 1 348 77 77 VAL CB C 32.627 0.2 1 349 77 77 VAL N N 120.4 0.2 1 350 78 78 ALA H H 8.418 0.02 1 351 78 78 ALA C C 177.66 0.2 1 352 78 78 ALA CA C 52.426 0.2 1 353 78 78 ALA CB C 18.939 0.2 1 354 78 78 ALA N N 128.3 0.2 1 355 79 79 GLN H H 8.394 0.02 1 356 79 79 GLN C C 176.01 0.2 1 357 79 79 GLN CA C 55.632 0.2 1 358 79 79 GLN CB C 29.573 0.2 1 359 79 79 GLN N N 120.6 0.2 1 360 80 80 LYS H H 8.431 0.02 1 361 80 80 LYS C C 176.68 0.2 1 362 80 80 LYS CA C 56.183 0.2 1 363 80 80 LYS CB C 33.031 0.2 1 364 80 80 LYS N N 123.4 0.2 1 365 81 81 THR H H 8.259 0.02 1 366 81 81 THR C C 174.38 0.2 1 367 81 81 THR CA C 61.884 0.2 1 368 81 81 THR CB C 69.836 0.2 1 369 81 81 THR N N 117 0.2 1 370 82 82 VAL H H 8.309 0.02 1 371 82 82 VAL C C 176.08 0.2 1 372 82 82 VAL CA C 62.296 0.2 1 373 82 82 VAL CB C 32.669 0.2 1 374 82 82 VAL N N 123.6 0.2 1 375 83 83 GLU H H 8.514 0.02 1 376 83 83 GLU C C 176.51 0.2 1 377 83 83 GLU CA C 55.727 0.2 1 378 83 83 GLU CB C 28.701 0.2 1 379 83 83 GLU N N 124.9 0.2 1 380 84 84 GLY H H 8.5 0.02 1 381 84 84 GLY C C 173.98 0.2 1 382 84 84 GLY CA C 45.121 0.2 1 383 84 84 GLY N N 111 0.2 1 384 85 85 ALA H H 8.306 0.02 1 385 85 85 ALA C C 178.5 0.2 1 386 85 85 ALA CA C 52.683 0.2 1 387 85 85 ALA CB C 19.015 0.2 1 388 85 85 ALA N N 124.3 0.2 1 389 86 86 GLY H H 8.51 0.02 1 390 86 86 GLY C C 174.27 0.2 1 391 86 86 GLY CA C 45.226 0.2 1 392 86 86 GLY N N 108.5 0.2 1 393 87 87 SER H H 8.145 0.02 1 394 87 87 SER C C 174.66 0.2 1 395 87 87 SER CA C 58.22 0.2 1 396 87 87 SER CB C 63.826 0.2 1 397 87 87 SER N N 116 0.2 1 398 88 88 ILE H H 8.189 0.02 1 399 88 88 ILE C C 176.26 0.2 1 400 88 88 ILE CA C 61.266 0.2 1 401 88 88 ILE CB C 38.512 0.2 1 402 88 88 ILE N N 123.1 0.2 1 403 89 89 ALA H H 8.347 0.02 1 404 89 89 ALA C C 177.55 0.2 1 405 89 89 ALA CA C 52.489 0.2 1 406 89 89 ALA CB C 18.928 0.2 1 407 89 89 ALA N N 128.3 0.2 1 408 90 90 ALA H H 8.209 0.02 1 409 90 90 ALA C C 177.65 0.2 1 410 90 90 ALA CA C 52.488 0.2 1 411 90 90 ALA CB C 18.973 0.2 1 412 90 90 ALA N N 123.6 0.2 1 413 91 91 ALA H H 8.273 0.02 1 414 91 91 ALA C C 178.12 0.2 1 415 91 91 ALA CA C 52.564 0.2 1 416 91 91 ALA CB C 18.946 0.2 1 417 91 91 ALA N N 123.6 0.2 1 418 92 92 THR H H 8.087 0.02 1 419 92 92 THR C C 175.15 0.2 1 420 92 92 THR CA C 61.931 0.2 1 421 92 92 THR CB C 69.772 0.2 1 422 92 92 THR N N 112.9 0.2 1 423 93 93 GLY H H 8.302 0.02 1 424 93 93 GLY C C 173.65 0.2 1 425 93 93 GLY CA C 45.175 0.2 1 426 93 93 GLY N N 110.9 0.2 1 427 94 94 PHE H H 8.088 0.02 1 428 94 94 PHE C C 175.53 0.2 1 429 94 94 PHE CA C 57.7 0.2 1 430 94 94 PHE CB C 39.56 0.2 1 431 94 94 PHE N N 120.6 0.2 1 432 95 95 VAL H H 8.033 0.02 1 433 95 95 VAL C C 175.57 0.2 1 434 95 95 VAL CA C 62.092 0.2 1 435 95 95 VAL CB C 32.93 0.2 1 436 95 95 VAL N N 123.7 0.2 1 437 96 96 LYS H H 8.365 0.02 1 438 96 96 LYS C C 176.54 0.2 1 439 96 96 LYS CA C 56.352 0.2 1 440 96 96 LYS CB C 32.904 0.2 1 441 96 96 LYS N N 126.3 0.2 1 442 97 97 LYS H H 8.409 0.02 1 443 97 97 LYS C C 176.45 0.2 1 444 97 97 LYS CA C 56.443 0.2 1 445 97 97 LYS CB C 32.996 0.2 1 446 97 97 LYS N N 123.4 0.2 1 447 98 98 ASP H H 8.497 0.02 1 448 98 98 ASP C C 176.05 0.2 1 449 98 98 ASP CA C 53.016 0.2 1 450 98 98 ASP CB C 38.093 0.2 1 451 98 98 ASP N N 120.3 0.2 1 452 99 99 GLN H H 8.363 0.02 1 453 99 99 GLN C C 174.6 0.2 1 454 99 99 GLN CA C 55.859 0.2 1 455 99 99 GLN CB C 29.161 0.2 1 456 99 99 GLN N N 121.1 0.2 1 457 100 100 LEU H H 8.245 0.02 1 458 100 100 LEU C C 177.9 0.2 1 459 100 100 LEU CA C 55.208 0.2 1 460 100 100 LEU CB C 42.267 0.2 1 461 100 100 LEU N N 123.3 0.2 1 462 101 101 GLY H H 8.391 0.02 1 463 101 101 GLY C C 174.18 0.2 1 464 101 101 GLY CA C 45.234 0.2 1 465 101 101 GLY N N 109.9 0.2 1 466 102 102 LYS H H 8.191 0.02 1 467 102 102 LYS C C 176.53 0.2 1 468 102 102 LYS CA C 56.212 0.2 1 469 102 102 LYS CB C 32.991 0.2 1 470 102 102 LYS N N 120.9 0.2 1 471 103 103 ASN H H 8.563 0.02 1 472 103 103 ASN C C 175.28 0.2 1 473 103 103 ASN CA C 53.182 0.2 1 474 103 103 ASN CB C 38.467 0.2 1 475 103 103 ASN N N 119.6 0.2 1 476 104 104 GLU H H 8.333 0.02 1 477 104 104 GLU C C 175.92 0.2 1 478 104 104 GLU N N 120.8 0.2 1 479 105 105 GLU H H 8.427 0.02 1 480 105 105 GLU C C 176.5 0.2 1 481 105 105 GLU CA C 55.89 0.2 1 482 105 105 GLU CB C 28.806 0.2 1 483 105 105 GLU N N 122.4 0.2 1 484 106 106 GLY H H 8.428 0.02 1 485 106 106 GLY C C 173.31 0.2 1 486 106 106 GLY CA C 44.892 0.2 1 487 106 106 GLY N N 110.6 0.2 1 488 107 107 ALA H H 8.114 0.02 1 489 107 107 ALA CA C 50.491 0.2 1 490 107 107 ALA CB C 18.022 0.2 1 491 107 107 ALA N N 125 0.2 1 492 108 108 PRO C C 177.04 0.2 1 493 108 108 PRO CA C 63.131 0.2 1 494 108 108 PRO CB C 31.888 0.2 1 495 109 109 GLN H H 8.528 0.02 1 496 109 109 GLN C C 176 0.2 1 497 109 109 GLN CA C 55.679 0.2 1 498 109 109 GLN CB C 29.29 0.2 1 499 109 109 GLN N N 120.9 0.2 1 500 110 110 GLU H H 8.423 0.02 1 501 110 110 GLU C C 176.45 0.2 1 502 110 110 GLU CA C 55.89 0.2 1 503 110 110 GLU CB C 28.806 0.2 1 504 110 110 GLU N N 121.8 0.2 1 505 111 111 GLY H H 8.443 0.02 1 506 111 111 GLY C C 173.97 0.2 1 507 111 111 GLY CA C 45.228 0.2 1 508 111 111 GLY N N 110.2 0.2 1 509 112 112 ILE H H 7.96 0.02 1 510 112 112 ILE C C 176.44 0.2 1 511 112 112 ILE CA C 61.199 0.2 1 512 112 112 ILE CB C 38.516 0.2 1 513 112 112 ILE N N 120 0.2 1 514 113 113 LEU H H 8.312 0.02 1 515 113 113 LEU C C 176.59 0.2 1 516 113 113 LEU CA C 55.117 0.2 1 517 113 113 LEU CB C 41.993 0.2 1 518 113 113 LEU N N 125.9 0.2 1 519 114 114 GLU H H 8.341 0.02 1 520 114 114 GLU C C 175.53 0.2 1 521 114 114 GLU CA C 55.608 0.2 1 522 114 114 GLU CB C 28.655 0.2 1 523 114 114 GLU N N 121.8 0.2 1 524 115 115 ASP H H 8.381 0.02 1 525 115 115 ASP C C 174.66 0.2 1 526 115 115 ASP CA C 52.606 0.2 1 527 115 115 ASP CB C 37.978 0.2 1 528 115 115 ASP N N 119.7 0.2 1 529 116 116 MET H H 8.183 0.02 1 530 116 116 MET CA C 53.134 0.2 1 531 116 116 MET CB C 32.229 0.2 1 532 116 116 MET N N 121.9 0.2 1 533 117 117 PRO C C 175.22 0.2 1 534 117 117 PRO CA C 62.913 0.2 1 535 117 117 PRO CB C 32.041 0.2 1 536 118 118 VAL H H 8.249 0.02 1 537 118 118 VAL C C 175.69 0.2 1 538 118 118 VAL CA C 62.181 0.2 1 539 118 118 VAL CB C 32.66 0.2 1 540 118 118 VAL N N 121 0.2 1 541 119 119 ASP H H 8.595 0.02 1 542 119 119 ASP CA C 50.673 0.2 1 543 119 119 ASP CB C 38.229 0.2 1 544 119 119 ASP N N 123.8 0.2 1 545 120 120 PRO C C 176.81 0.2 1 546 120 120 PRO CA C 63.577 0.2 1 547 120 120 PRO CB C 32.025 0.2 1 548 121 121 ASP H H 8.328 0.02 1 549 121 121 ASP C C 175.07 0.2 1 550 121 121 ASP CA C 52.962 0.2 1 551 121 121 ASP CB C 37.835 0.2 1 552 121 121 ASP N N 117.8 0.2 1 553 122 122 ASN H H 8.173 0.02 1 554 122 122 ASN C C 175.33 0.2 1 555 122 122 ASN CA C 53.166 0.2 1 556 122 122 ASN CB C 38.489 0.2 1 557 122 122 ASN N N 119 0.2 1 558 123 123 GLU H H 8.188 0.02 1 559 123 123 GLU C C 175.88 0.2 1 560 123 123 GLU CA C 55.992 0.2 1 561 123 123 GLU CB C 28.367 0.2 1 562 123 123 GLU N N 120.5 0.2 1 563 124 124 ALA H H 8.221 0.02 1 564 124 124 ALA C C 177.42 0.2 1 565 124 124 ALA CA C 52.676 0.2 1 566 124 124 ALA CB C 18.85 0.2 1 567 124 124 ALA N N 124.2 0.2 1 568 125 125 TYR H H 7.94 0.02 1 569 125 125 TYR C C 175.42 0.2 1 570 125 125 TYR CA C 57.667 0.2 1 571 125 125 TYR CB C 38.526 0.2 1 572 125 125 TYR N N 118.7 0.2 1 573 126 126 GLU H H 7.958 0.02 1 574 126 126 GLU C C 175.12 0.2 1 575 126 126 GLU CA C 55.025 0.2 1 576 126 126 GLU CB C 28.989 0.2 1 577 126 126 GLU N N 122.2 0.2 1 578 127 127 MET H H 8.239 0.02 1 579 127 127 MET N N 122.9 0.2 1 580 128 128 PRO C C 177.07 0.2 1 581 128 128 PRO CA C 63.372 0.2 1 582 128 128 PRO CB C 32.001 0.2 1 583 129 129 SER H H 8.333 0.02 1 584 129 129 SER C C 174.89 0.2 1 585 129 129 SER CA C 58.465 0.2 1 586 129 129 SER CB C 63.407 0.2 1 587 129 129 SER N N 115.4 0.2 1 588 130 130 GLU H H 8.334 0.02 1 589 130 130 GLU C C 176.07 0.2 1 590 130 130 GLU N N 122.1 0.2 1 591 131 131 GLU H H 8.268 0.02 1 592 131 131 GLU C C 176.47 0.2 1 593 131 131 GLU CA C 56.051 0.2 1 594 131 131 GLU CB C 28.599 0.2 1 595 131 131 GLU N N 120.8 0.2 1 596 132 132 GLY H H 8.348 0.02 1 597 132 132 GLY C C 173.96 0.2 1 598 132 132 GLY CA C 45.189 0.2 1 599 132 132 GLY N N 109.9 0.2 1 600 133 133 TYR H H 8.007 0.02 1 601 133 133 TYR C C 177.93 0.2 1 602 133 133 TYR CA C 58.03 0.2 1 603 133 133 TYR CB C 38.486 0.2 1 604 133 133 TYR N N 120.3 0.2 1 605 134 134 GLN H H 8.348 0.02 1 606 134 134 GLN C C 175.1 0.2 1 607 134 134 GLN CA C 55.528 0.2 1 608 134 134 GLN CB C 29.388 0.2 1 609 134 134 GLN N N 121.4 0.2 1 610 135 135 ASP H H 8.283 0.02 1 611 135 135 ASP C C 174.54 0.2 1 612 135 135 ASP CA C 52.647 0.2 1 613 135 135 ASP CB C 37.987 0.2 1 614 135 135 ASP N N 119.9 0.2 1 615 136 136 TYR H H 8.07 0.02 1 616 136 136 TYR C C 175.07 0.2 1 617 136 136 TYR CA C 57.824 0.2 1 618 136 136 TYR CB C 38.62 0.2 1 619 136 136 TYR N N 121.1 0.2 1 620 137 137 GLU H H 8.058 0.02 1 621 137 137 GLU CA C 52.718 0.2 1 622 137 137 GLU CB C 28.601 0.2 1 623 137 137 GLU N N 124.1 0.2 1 624 138 138 PRO C C 176.72 0.2 1 625 138 138 PRO CA C 62.952 0.2 1 626 138 138 PRO CB C 32.019 0.2 1 627 139 139 GLU H H 8.401 0.02 1 628 139 139 GLU C C 175.66 0.2 1 629 139 139 GLU CA C 55.559 0.2 1 630 139 139 GLU CB C 28.788 0.2 1 631 139 139 GLU N N 120.8 0.2 1 632 140 140 ALA H H 8.407 0.02 1 633 140 140 ALA CA C 51.711 0.2 1 634 140 140 ALA CB C 18.939 0.2 1 635 140 140 ALA N N 127.5 0.2 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_1 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Software_label _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value DHN 7 GLY H 7 GLY N 1.30733 $NMRPipe ? ? . . DHN 9 SER H 9 SER N 2.33511 $NMRPipe ? ? . . DHN 10 LYS H 10 LYS N -0.01644 $NMRPipe ? ? . . DHN 11 ALA H 11 ALA N 0.39467 $NMRPipe ? ? . . DHN 12 LYS H 12 LYS N -1.95689 $NMRPipe ? ? . . DHN 13 GLU H 13 GLU N 2.26933 $NMRPipe ? ? . . DHN 15 VAL H 15 VAL N 1.59511 $NMRPipe ? ? . . DHN 16 VAL H 16 VAL N 3.93844 $NMRPipe ? ? . . DHN 18 ALA H 18 ALA N 2.47489 $NMRPipe ? ? . . DHN 19 ALA H 19 ALA N -0.87156 $NMRPipe ? ? . . DHN 20 GLU H 20 GLU N 1.19222 $NMRPipe ? ? . . DHN 21 LYS H 21 LYS N 2.40089 $NMRPipe ? ? . . DHN 22 THR H 22 THR N 2.47489 $NMRPipe ? ? . . DHN 23 LYS H 23 LYS N 4.30022 $NMRPipe ? ? . . DHN 25 GLY H 25 GLY N 4.292 $NMRPipe ? ? . . DHN 26 VAL H 26 VAL N 2.40089 $NMRPipe ? ? . . DHN 27 ALA H 27 ALA N 2.63933 $NMRPipe ? ? . . DHN 28 GLU H 28 GLU N 1.44711 $NMRPipe ? ? . . DHN 29 ALA H 29 ALA N 5.24578 $NMRPipe ? ? . . DHN 31 GLY H 31 GLY N 1.71022 $NMRPipe ? ? . . DHN 32 LYS H 32 LYS N 1.82533 $NMRPipe ? ? . . DHN 33 THR H 33 THR N 2.39267 $NMRPipe ? ? . . DHN 34 LYS H 34 LYS N 0.08222 $NMRPipe ? ? . . DHN 36 GLY H 36 GLY N 5.36089 $NMRPipe ? ? . . DHN 37 VAL H 37 VAL N 3.60956 $NMRPipe ? ? . . DHN 38 LEU H 38 LEU N 4.07 $NMRPipe ? ? . . DHN 39 TYR H 39 TYR N 1.94044 $NMRPipe ? ? . . DHN 40 VAL H 40 VAL N 4.64556 $NMRPipe ? ? . . DHN 41 GLY H 41 GLY N 2.20356 $NMRPipe ? ? . . DHN 42 SER H 42 SER N 3.14089 $NMRPipe ? ? . . DHN 43 LYS H 43 LYS N 3.31356 $NMRPipe ? ? . . DHN 44 THR H 44 THR N 3.182 $NMRPipe ? ? . . DHN 45 LYS H 45 LYS N 3.51911 $NMRPipe ? ? . . DHN 46 GLU H 46 GLU N 0.74822 $NMRPipe ? ? . . DHN 48 VAL H 48 VAL N 2.99289 $NMRPipe ? ? . . DHN 49 VAL H 49 VAL N 1.46356 $NMRPipe ? ? . . DHN 50 HIS H 50 HIS N 4.24267 $NMRPipe ? ? . . DHN 51 GLY H 51 GLY N 5.16356 $NMRPipe ? ? . . DHN 52 VAL H 52 VAL N 6.11733 $NMRPipe ? ? . . DHN 53 ALA H 53 ALA N 5.80489 $NMRPipe ? ? . . DHN 54 THR H 54 THR N 5.74733 $NMRPipe ? ? . . DHN 56 ALA H 56 ALA N 4.54689 $NMRPipe ? ? . . DHN 57 GLU H 57 GLU N 4.96622 $NMRPipe ? ? . . DHN 58 LYS H 58 LYS N 5.19644 $NMRPipe ? ? . . DHN 59 THR H 59 THR N 4.27556 $NMRPipe ? ? . . DHN 60 LYS H 60 LYS N 4.39067 $NMRPipe ? ? . . DHN 61 GLU H 61 GLU N -0.41933 $NMRPipe ? ? . . DHN 62 GLN H 62 GLN N 2.55711 $NMRPipe ? ? . . DHN 63 VAL H 63 VAL N 4.22622 $NMRPipe ? ? . . DHN 64 THR H 64 THR N 4.67022 $NMRPipe ? ? . . DHN 65 ASN H 65 ASN N 4.144 $NMRPipe ? ? . . DHN 67 GLY H 67 GLY N 1.50467 $NMRPipe ? ? . . DHN 68 GLY H 68 GLY N 1.34844 $NMRPipe ? ? . . DHN 69 ALA H 69 ALA N 3.08333 $NMRPipe ? ? . . DHN 70 VAL H 70 VAL N 3.01756 $NMRPipe ? ? . . DHN 71 VAL H 71 VAL N 3.67533 $NMRPipe ? ? . . DHN 72 THR H 72 THR N 3.46978 $NMRPipe ? ? . . DHN 73 GLY H 73 GLY N 4.31667 $NMRPipe ? ? . . DHN 74 VAL H 74 VAL N 3.11622 $NMRPipe ? ? . . DHN 75 THR H 75 THR N 4.76889 $NMRPipe ? ? . . DHN 76 ALA H 76 ALA N 3.13267 $NMRPipe ? ? . . DHN 77 VAL H 77 VAL N 4.85933 $NMRPipe ? ? . . DHN 78 ALA H 78 ALA N 2.87778 $NMRPipe ? ? . . DHN 79 GLN H 79 GLN N 5.89533 $NMRPipe ? ? . . DHN 80 LYS H 80 LYS N 4.74422 $NMRPipe ? ? . . DHN 81 THR H 81 THR N 3.63422 $NMRPipe ? ? . . DHN 82 VAL H 82 VAL N 3.51089 $NMRPipe ? ? . . DHN 83 GLU H 83 GLU N 2.95178 $NMRPipe ? ? . . DHN 84 GLY H 84 GLY N 3.39578 $NMRPipe ? ? . . DHN 85 ALA H 85 ALA N 0.15622 $NMRPipe ? ? . . DHN 86 GLY H 86 GLY N 0.962 $NMRPipe ? ? . . DHN 87 SER H 87 SER N 0.64956 $NMRPipe ? ? . . DHN 88 ILE H 88 ILE N 1.83356 $NMRPipe ? ? . . DHN 89 ALA H 89 ALA N 1.79244 $NMRPipe ? ? . . DHN 90 ALA H 90 ALA N 1.42244 $NMRPipe ? ? . . DHN 91 ALA H 91 ALA N 3.12444 $NMRPipe ? ? . . DHN 92 THR H 92 THR N 1.20044 $NMRPipe ? ? . . DHN 93 GLY H 93 GLY N 1.82533 $NMRPipe ? ? . . DHN 94 PHE H 94 PHE N 1.01133 $NMRPipe ? ? . . DHN 95 VAL H 95 VAL N 2.76267 $NMRPipe ? ? . . DHN 96 LYS H 96 LYS N 2.55711 $NMRPipe ? ? . . DHN 97 LYS H 97 LYS N 3.68356 $NMRPipe ? ? . . DHN 98 ASP H 98 ASP N 2.294 $NMRPipe ? ? . . DHN 99 GLN H 99 GLN N 2.35978 $NMRPipe ? ? . . DHN 100 LEU H 100 LEU N 4.53867 $NMRPipe ? ? . . DHN 101 GLY H 101 GLY N 1.06067 $NMRPipe ? ? . . DHN 102 LYS H 102 LYS N 1.22511 $NMRPipe ? ? . . DHN 103 ASN H 103 ASN N 1.12644 $NMRPipe ? ? . . DHN 104 GLU H 104 GLU N 0.91267 $NMRPipe ? ? . . DHN 105 GLU H 105 GLU N 5.254 $NMRPipe ? ? . . DHN 107 ALA H 107 ALA N 1.74311 $NMRPipe ? ? . . DHN 109 GLN H 109 GLN N 0.888 $NMRPipe ? ? . . DHN 110 GLU H 110 GLU N 0.592 $NMRPipe ? ? . . DHN 111 GLY H 111 GLY N 1.57044 $NMRPipe ? ? . . DHN 112 ILE H 112 ILE N -0.148 $NMRPipe ? ? . . DHN 113 LEU H 113 LEU N -0.58378 $NMRPipe ? ? . . DHN 114 GLU H 114 GLU N 5.476 $NMRPipe ? ? . . DHN 115 ASP H 115 ASP N 1.702 $NMRPipe ? ? . . DHN 116 MET H 116 MET N 1.74311 $NMRPipe ? ? . . DHN 118 VAL H 118 VAL N 2.00622 $NMRPipe ? ? . . DHN 119 ASP H 119 ASP N 1.50467 $NMRPipe ? ? . . DHN 121 ASP H 121 ASP N -0.27956 $NMRPipe ? ? . . DHN 122 ASN H 122 ASN N -0.03289 $NMRPipe ? ? . . DHN 123 GLU H 123 GLU N -1.036 $NMRPipe ? ? . . DHN 124 ALA H 124 ALA N -1.66089 $NMRPipe ? ? . . DHN 125 TYR H 125 TYR N -2.21178 $NMRPipe ? ? . . DHN 126 GLU H 126 GLU N 0.58378 $NMRPipe ? ? . . DHN 129 SER H 129 SER N -2.98467 $NMRPipe ? ? . . DHN 130 GLU H 130 GLU N -0.45222 $NMRPipe ? ? . . DHN 132 GLY H 132 GLY N -0.99489 $NMRPipe ? ? . . DHN 133 TYR H 133 TYR N -5.11422 $NMRPipe ? ? . . DHN 134 GLN H 134 GLN N 1.87467 $NMRPipe ? ? . . DHN 135 ASP H 135 ASP N -1.90756 $NMRPipe ? ? . . DHN 136 TYR H 136 TYR N -4.39067 $NMRPipe ? ? . . DHN 137 GLU H 137 GLU N 0.12333 $NMRPipe ? ? . . DHN 139 GLU H 139 GLU N -0.86333 $NMRPipe ? ? . . DHN 140 ALA H 140 ALA N 1.01956 $NMRPipe ? ? . . stop_ _Details . _Sample_conditions_label $pH3_anisotropic _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $NMRPipe $SPARKY stop_ loop_ _Experiment_label '2D Heteronuclear NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $pH3 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'human a-synuclein' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 ASP -1.47 0.158 3 VAL 0.125 0.065 4 PHE -0.316 0.091 5 MET -0.319 0.081 6 LYS 0.0794 0.066 7 GLY -0.065 0.045 8 LEU -0.0445 0.082 9 SER -0.221 0.079 10 LYS -0.179 0.066 11 ALA 0.0182 0.050 12 LYS 0.0738 0.054 13 GLU -0.113 0.044 14 GLY -0.145 0.080 15 VAL -0.133 0.048 16 VAL -0.258 0.063 17 ALA -0.317 0.043 18 ALA 0.0431 0.023 19 ALA 0.111 0.041 20 GLU -0.138 0.043 21 LYS -0.00286 0.050 22 THR -0.159 0.030 23 LYS -0.016 0.045 25 GLY -0.372 0.060 26 VAL 0.0168 0.042 27 ALA -0.279 0.037 28 GLU -0.00316 0.042 29 ALA -0.12 0.044 31 GLY -0.168 0.044 32 LYS -0.083 0.047 33 THR -0.0859 0.048 34 LYS -0.109 0.050 36 GLY -0.275 0.044 37 VAL 0.073 0.046 38 LEU 0.0508 0.051 39 TYR 0.00377 0.046 41 GLY -0.0852 0.049 42 SER 0.21 0.042 43 LYS -0.00561 0.049 45 LYS -0.248 0.047 46 GLU -0.19 0.044 48 VAL 0.116 0.038 49 VAL -0.0618 0.044 50 HIS -0.117 0.040 51 GLY -0.203 0.041 52 VAL -0.304 0.047 53 ALA -0.311 0.043 54 THR -0.208 0.041 55 VAL 0.248 0.047 56 ALA -0.418 0.047 57 GLU 0.0395 0.044 58 LYS -0.21 0.044 59 THR -0.00551 0.046 60 LYS -0.189 0.053 61 GLU -0.138 0.038 62 GLN 0.0203 0.047 63 VAL 0.0262 0.048 64 THR 0.0959 0.044 65 ASN -0.124 0.050 66 VAL -0.378 0.081 67 GLY -0.106 0.037 68 GLY -0.092 0.039 69 ALA -0.229 0.036 70 VAL -0.116 0.038 71 VAL -0.389 0.050 72 THR -0.0717 0.043 73 GLY -0.358 0.048 74 VAL -0.211 0.041 75 THR -0.176 0.043 76 ALA -0.426 0.043 77 VAL -0.287 0.045 78 ALA -0.41 0.035 79 GLN -0.374 0.044 80 LYS -0.0899 0.040 81 THR 0.0563 0.045 82 VAL -0.155 0.054 83 GLU -0.129 0.044 84 GLY -0.219 0.041 85 ALA -0.0205 0.034 86 GLY -0.299 0.041 87 SER -0.321 0.040 88 ILE -0.154 0.050 89 ALA -0.26 0.037 90 ALA -0.174 0.044 91 ALA -0.0836 0.021 92 THR -0.248 0.044 93 GLY 0.0555 0.047 94 PHE -0.099 0.047 95 VAL -0.0701 0.054 96 LYS 0.11 0.041 97 LYS -0.0471 0.040 98 ASP 0.0892 0.050 99 GLN -0.0481 0.040 100 LEU 0.014 0.044 101 GLY -0.156 0.047 102 LYS 0.174 0.041 103 ASN 0.178 0.036 104 GLU 0.0948 0.042 105 GLU -0.159 0.042 106 GLY -0.347 0.042 107 ALA -0.0142 0.039 109 GLN 0.0709 0.055 110 GLU -0.0151 0.049 111 GLY -0.152 0.043 112 ILE 0.391 0.054 113 LEU 0.0123 0.056 114 GLU 0.0143 0.046 115 ASP -0.0617 0.067 116 MET 0.0256 0.064 118 VAL -0.0261 0.047 119 ASP 0.384 0.063 121 ASP 0.164 0.069 122 ASN 0.234 0.063 123 GLU 0.344 0.070 124 ALA 0.303 0.053 125 TYR 0.303 0.063 126 GLU 0.283 0.065 127 MET 0.337 0.050 129 SER 0.0899 0.055 130 GLU 0.334 0.068 131 GLU 0.173 0.030 132 GLY 0.0336 0.041 133 TYR 0.168 0.045 134 GLN -0.311 0.064 135 ASP 0.284 0.066 136 TYR -0.0741 0.049 137 GLU -0.153 0.055 139 GLU -0.484 0.044 140 ALA -0.928 0.055 stop_ save_