data_27901 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Identification of a short peptide motif in the N-terminal region of alpha-synuclein that plays a critical role in aggregation and function ; _BMRB_accession_number 27901 _BMRB_flat_file_name bmr27901.str _Entry_type original _Submission_date 2019-05-13 _Accession_date 2019-05-13 _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 Maya-Martinez Roberto . . 2 Doherty Ciaran . . 3 Ulamec Sabine . . 4 Brockwell David . . 5 Radford Sheena E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 113 "13C chemical shifts" 345 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-04-03 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 16300 'Unfolded state of alpha synuclein' 16342 'Alpha synuclein at pH 3' 16939 'WT-alpha synuclein' 17649 'Partially assignment of alpha synuclein' 17665 'Human alpha synuclein' 17910 'alpha synuclein in vesicles' 18857 'NMR assignments of alpha-synuclein at different pHs' 18860 'Solid state assignment of alpha synuclein' 19257 'alpha synuclein assignment in E. Coli cells' 19337 'Alpha synuclein in PBS' 25227 'assignment of alpha synuclein, monomeric state' 27900 'Human alpha-Synuclein (wt)' 6968 'NMR assignments of alpha-synuclein' stop_ _Original_release_date 2019-05-13 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A short motif in the N-terminal region of alpha-synuclein is critical for both aggregation and function ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32157247 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Doherty Ciaran . . 2 Ulamec Sabine . . 3 'Maya Martinez' 'Roberto Carlos' . . 4 Good Sarah . . 5 Makepeace Jemma . . 6 Khan Nasir . . 7 'van Oosten-Hawle' Patricija . . 8 Radford Sheena . . 9 Brockwell David . . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_name_full 'Nature structural & molecular biology' _Journal_volume 27 _Journal_issue 3 _Journal_ISSN 1545-9985 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 249 _Page_last 259 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human DDP1P2 Alpha-Synuclein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Human DDP1P2 Alpha-Synuclein' $Human_DDP1P2_Alpha-Synuclein stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Human_DDP1P2_Alpha-Synuclein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Human_DDP1P2_Alpha-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 . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Human_DDP1P2_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 _Variant _Vector_name $Human_DDP1P2_Alpha-Synuclein 'recombinant technology' . Escherichia coli BL21(DE3) DE3 pET23a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_aSyn-DDP1P2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Human_DDP1P2_Alpha-Synuclein 500 uM '[U-13C; U-15N]' 'sodium chloride' 20 mM 'natural abundance' 'sodium acetate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2018.275.17.17 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . frank.delaglio@nist.gov stop_ loop_ _Task processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CCPN _Saveframe_category software _Name CCPN _Version v.2.4.2 loop_ _Vendor _Address _Electronic_address CCPN ; Department of Biochemistry University of Cambridge 80 Tennis Court Road Old Addenbrooke's Site Cambridge CB2 1GA United Kingdom ; ccpnmr@jiscmail.ac.uk stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_750MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Oxford _Model Oxford _Field_strength 750 _Details ; Spectrometer equiped with TCI-cryoprobe (1H-optimized triple resonance NMR inverse ). With Bruker Avance III HD console ; save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $aSyn-DDP1P2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $aSyn-DDP1P2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $aSyn-DDP1P2 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $aSyn-DDP1P2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $aSyn-DDP1P2 save_ save_3D_HN(CO)CACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $aSyn-DDP1P2 save_ save_3D_HN(CA)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)NH' _Sample_label $aSyn-DDP1P2 save_ save_3D_HN(COCA)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)NH' _Sample_label $aSyn-DDP1P2 save_ save_3D_HNNH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNNH' _Sample_label $aSyn-DDP1P2 save_ ####################### # Sample conditions # ####################### save_Low_salt_at_pH_4.5 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 . pH pressure 1 . atm temperature 273 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_Human-aSyn-DDP1P2_at_low-salt_and_low_pH _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CCPN stop_ loop_ _Experiment_label '3D HNCO' '3D HN(CA)CO' '3D HNCACB' '3D HN(CO)CACB' '3D HN(CA)NH' '3D HN(COCA)NH' '3D HNNH' stop_ loop_ _Sample_label $aSyn-DDP1P2 stop_ _Sample_conditions_label $Low_salt_at_pH_4.5 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Human DDP1P2 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 1 1 MET C C 171.864 . . 2 1 1 MET CA C 55.068 . . 3 1 1 MET CB C 32.773 . . 4 2 2 ASP H H 8.781 . . 5 2 2 ASP C C 175.742 . . 6 2 2 ASP CA C 54.165 . . 7 2 2 ASP CB C 41.506 . . 8 2 2 ASP N N 124.771 . . 9 3 3 VAL H H 8.276 . . 10 3 3 VAL C C 175.806 . . 11 3 3 VAL CA C 62.617 . . 12 3 3 VAL CB C 32.655 . . 13 3 3 VAL N N 120.450 . . 14 4 4 PHE H H 8.360 . . 15 4 4 PHE C C 175.808 . . 16 4 4 PHE CA C 57.987 . . 17 4 4 PHE CB C 39.337 . . 18 4 4 PHE N N 123.566 . . 19 5 5 MET H H 8.232 . . 20 5 5 MET C C 175.846 . . 21 5 5 MET CA C 55.374 . . 22 5 5 MET CB C 32.687 . . 23 5 5 MET N N 122.383 . . 24 6 6 LYS H H 8.287 . . 25 6 6 LYS C C 177.107 . . 26 6 6 LYS CA C 56.922 . . 27 6 6 LYS CB C 32.792 . . 28 6 6 LYS N N 122.667 . . 29 7 7 GLY H H 8.430 . . 30 7 7 GLY C C 174.124 . . 31 7 7 GLY CA C 45.295 . . 32 7 7 GLY N N 109.874 . . 33 8 8 LEU H H 8.075 . . 34 8 8 LEU C C 177.615 . . 35 8 8 LEU CA C 55.195 . . 36 8 8 LEU CB C 42.512 . . 37 8 8 LEU N N 121.541 . . 38 9 9 SER H H 8.336 . . 39 9 9 SER C C 174.570 . . 40 9 9 SER CA C 58.429 . . 41 9 9 SER CB C 63.828 . . 42 9 9 SER N N 116.718 . . 43 10 10 LYS H H 8.387 . . 44 10 10 LYS C C 176.441 . . 45 10 10 LYS CA C 56.329 . . 46 10 10 LYS CB C 32.937 . . 47 10 10 LYS N N 123.633 . . 48 11 11 ALA H H 8.305 . . 49 11 11 ALA C C 177.913 . . 50 11 11 ALA CA C 52.643 . . 51 11 11 ALA CB C 19.134 . . 52 11 11 ALA N N 125.194 . . 53 12 12 LYS H H 8.343 . . 54 12 12 LYS C C 176.669 . . 55 12 12 LYS CA C 56.555 . . 56 12 12 LYS CB C 32.927 . . 57 12 12 LYS N N 120.821 . . 58 13 13 GLU H H 8.438 . . 59 13 13 GLU C C 177.014 . . 60 13 13 GLU CA C 56.844 . . 61 13 13 GLU CB C 30.190 . . 62 13 13 GLU N N 122.130 . . 63 14 14 GLY H H 8.470 . . 64 14 14 GLY C C 174.058 . . 65 14 14 GLY CA C 45.311 . . 66 14 14 GLY N N 110.064 . . 67 15 15 VAL H H 7.976 . . 68 15 15 VAL C C 176.465 . . 69 15 15 VAL CA C 62.689 . . 70 15 15 VAL CB C 32.669 . . 71 15 15 VAL N N 120.065 . . 72 16 16 VAL H H 8.288 . . 73 16 16 VAL C C 176.017 . . 74 16 16 VAL CA C 62.627 . . 75 16 16 VAL CB C 32.664 . . 76 16 16 VAL N N 125.080 . . 77 17 17 ALA H H 8.443 . . 78 17 17 ALA C C 177.710 . . 79 17 17 ALA CA C 52.581 . . 80 17 17 ALA CB C 19.067 . . 81 17 17 ALA N N 128.313 . . 82 18 18 ALA H H 8.313 . . 83 18 18 ALA C C 177.939 . . 84 18 18 ALA CA C 52.763 . . 85 18 18 ALA CB C 19.039 . . 86 18 18 ALA N N 123.575 . . 87 19 19 ALA H H 8.274 . . 88 19 19 ALA C C 178.222 . . 89 19 19 ALA CA C 52.792 . . 90 19 19 ALA N N 122.955 . . 91 20 20 GLU H H 8.318 . . 92 20 20 GLU C C 176.925 . . 93 20 20 GLU CA C 56.812 . . 94 20 20 GLU CB C 30.063 . . 95 20 20 GLU N N 119.902 . . 96 21 21 LYS H H 8.326 . . 97 21 21 LYS C C 177.156 . . 98 21 21 LYS CA C 56.812 . . 99 21 21 LYS CB C 32.848 . . 100 21 21 LYS N N 122.136 . . 101 22 22 THR H H 8.131 . . 102 22 22 THR C C 174.712 . . 103 22 22 THR CA C 62.431 . . 104 22 22 THR CB C 69.844 . . 105 22 22 THR N N 115.098 . . 106 23 23 LYS H H 8.347 . . 107 23 23 LYS C C 176.714 . . 108 23 23 LYS CA C 56.760 . . 109 23 23 LYS CB C 32.845 . . 110 23 23 LYS N N 123.660 . . 111 24 24 GLN H H 8.429 . . 112 24 24 GLN C C 176.646 . . 113 24 24 GLN CA C 56.312 . . 114 24 24 GLN CB C 29.389 . . 115 24 24 GLN N N 121.609 . . 116 25 25 GLY H H 8.486 . . 117 25 25 GLY C C 174.298 . . 118 25 25 GLY CA C 45.335 . . 119 25 25 GLY N N 110.425 . . 120 26 26 VAL H H 8.017 . . 121 26 26 VAL C C 176.406 . . 122 26 26 VAL CA C 62.712 . . 123 26 26 VAL CB C 32.666 . . 124 26 26 VAL N N 119.751 . . 125 27 27 ALA H H 8.429 . . 126 27 27 ALA C C 178.182 . . 127 27 27 ALA CA C 52.839 . . 128 27 27 ALA CB C 18.983 . . 129 27 27 ALA N N 127.257 . . 130 28 28 GLU H H 8.399 . . 131 28 28 GLU C C 176.689 . . 132 28 28 GLU CA C 56.850 . . 133 28 28 GLU CB C 30.054 . . 134 28 28 GLU N N 120.448 . . 135 29 29 ALA H H 8.301 . . 136 29 29 ALA C C 177.807 . . 137 29 29 ALA CA C 52.728 . . 138 29 29 ALA CB C 19.029 . . 139 29 29 ALA N N 124.883 . . 140 30 30 ALA H H 8.246 . . 141 30 30 ALA C C 178.537 . . 142 30 30 ALA CA C 52.806 . . 143 30 30 ALA CB C 18.985 . . 144 30 30 ALA N N 122.962 . . 145 31 31 GLY H H 8.332 . . 146 31 31 GLY C C 174.359 . . 147 31 31 GLY CA C 45.377 . . 148 31 31 GLY N N 107.716 . . 149 32 32 LYS H H 8.120 . . 150 32 32 LYS C C 177.046 . . 151 32 32 LYS CA C 56.420 . . 152 32 32 LYS CB C 32.991 . . 153 32 32 LYS N N 120.741 . . 154 33 33 THR H H 8.190 . . 155 33 33 THR C C 174.561 . . 156 33 33 THR CA C 62.216 . . 157 33 33 THR CB C 69.798 . . 158 33 33 THR N N 115.704 . . 159 34 34 LYS H H 8.423 . . 160 34 34 LYS C C 176.588 . . 161 34 34 LYS CA C 56.541 . . 162 34 34 LYS CB C 32.936 . . 163 34 34 LYS N N 124.007 . . 164 35 35 GLU H H 8.443 . . 165 35 35 GLU C C 176.568 . . 166 35 35 GLU CA C 56.561 . . 167 35 35 GLU CB C 30.278 . . 168 35 35 GLU N N 122.488 . . 169 43 43 LYS H H 8.485 . . 170 43 43 LYS C C 176.831 . . 171 43 43 LYS CA C 56.573 . . 172 43 43 LYS CB C 32.936 . . 173 43 43 LYS N N 122.982 . . 174 44 44 THR H H 8.211 . . 175 44 44 THR C C 174.424 . . 176 44 44 THR CA C 62.214 . . 177 44 44 THR CB C 69.892 . . 178 44 44 THR N N 116.278 . . 179 58 58 LYS H H 8.474 . . 180 58 58 LYS C C 176.744 . . 181 58 58 LYS CA C 56.395 . . 182 58 58 LYS CB C 33.135 . . 183 58 58 LYS N N 124.486 . . 184 59 59 THR H H 8.255 . . 185 59 59 THR C C 174.514 . . 186 59 59 THR CA C 61.980 . . 187 59 59 THR CB C 69.949 . . 188 59 59 THR N N 116.441 . . 189 60 60 LYS H H 8.473 . . 190 60 60 LYS C C 176.578 . . 191 60 60 LYS CA C 56.663 . . 192 60 60 LYS CB C 32.962 . . 193 60 60 LYS N N 123.810 . . 194 61 61 GLU H H 8.487 . . 195 61 61 GLU C C 176.356 . . 196 61 61 GLU CA C 56.673 . . 197 61 61 GLU CB C 30.078 . . 198 61 61 GLU N N 122.347 . . 199 62 62 GLN H H 8.451 . . 200 62 62 GLN C C 175.913 . . 201 62 62 GLN CA C 55.736 . . 202 62 62 GLN CB C 29.584 . . 203 62 62 GLN N N 121.869 . . 204 63 63 VAL H H 8.299 . . 205 63 63 VAL C C 176.312 . . 206 63 63 VAL CA C 62.452 . . 207 63 63 VAL CB C 32.761 . . 208 63 63 VAL N N 121.976 . . 209 64 64 THR H H 8.314 . . 210 64 64 THR C C 174.027 . . 211 64 64 THR CA C 61.800 . . 212 64 64 THR CB C 69.953 . . 213 64 64 THR N N 118.081 . . 214 65 65 ASN H H 8.530 . . 215 65 65 ASN C C 175.238 . . 216 65 65 ASN CA C 53.097 . . 217 65 65 ASN CB C 38.892 . . 218 65 65 ASN N N 121.815 . . 219 66 66 VAL H H 8.252 . . 220 66 66 VAL C C 176.856 . . 221 66 66 VAL CA C 62.722 . . 222 66 66 VAL CB C 32.442 . . 223 66 66 VAL N N 120.720 . . 224 67 67 GLY H H 8.568 . . 225 67 67 GLY C C 174.662 . . 226 67 67 GLY CA C 45.331 . . 227 67 67 GLY N N 112.649 . . 228 68 68 GLY H H 8.241 . . 229 68 68 GLY C C 173.726 . . 230 68 68 GLY CA C 45.073 . . 231 68 68 GLY N N 108.811 . . 232 69 69 ALA H H 8.166 . . 233 69 69 ALA C C 177.630 . . 234 69 69 ALA CA C 52.333 . . 235 69 69 ALA CB C 19.310 . . 236 69 69 ALA N N 123.755 . . 237 70 70 VAL H H 8.221 . . 238 70 70 VAL C C 176.329 . . 239 70 70 VAL CA C 62.485 . . 240 70 70 VAL CB C 32.653 . . 241 70 70 VAL N N 120.468 . . 242 71 71 VAL H H 8.395 . . 243 71 71 VAL C C 176.291 . . 244 71 71 VAL CA C 62.243 . . 245 71 71 VAL CB C 32.700 . . 246 71 71 VAL N N 125.362 . . 247 72 72 THR H H 8.312 . . 248 72 72 THR C C 174.897 . . 249 72 72 THR CA C 61.939 . . 250 72 72 THR CB C 69.946 . . 251 72 72 THR N N 118.584 . . 252 73 73 GLY H H 8.445 . . 253 73 73 GLY C C 174.023 . . 254 73 73 GLY CA C 45.234 . . 255 73 73 GLY N N 111.327 . . 256 74 74 VAL H H 8.085 . . 257 74 74 VAL C C 176.544 . . 258 74 74 VAL CA C 62.428 . . 259 74 74 VAL CB C 32.792 . . 260 74 74 VAL N N 119.464 . . 261 75 75 THR H H 8.299 . . 262 75 75 THR C C 174.084 . . 263 75 75 THR CA C 62.029 . . 264 75 75 THR CB C 69.855 . . 265 75 75 THR N N 118.778 . . 266 76 76 ALA H H 8.370 . . 267 76 76 ALA C C 177.565 . . 268 76 76 ALA CA C 52.454 . . 269 76 76 ALA CB C 19.262 . . 270 76 76 ALA N N 127.318 . . 271 77 77 VAL H H 8.142 . . 272 77 77 VAL C C 176.006 . . 273 77 77 VAL CA C 62.310 . . 274 77 77 VAL CB C 32.771 . . 275 77 77 VAL N N 119.971 . . 276 78 78 ALA H H 8.407 . . 277 78 78 ALA C C 177.626 . . 278 78 78 ALA CA C 52.526 . . 279 78 78 ALA CB C 19.080 . . 280 78 78 ALA N N 128.078 . . 281 79 79 GLN H H 8.390 . . 282 79 79 GLN C C 175.925 . . 283 79 79 GLN CA C 55.683 . . 284 79 79 GLN CB C 29.591 . . 285 79 79 GLN N N 120.282 . . 286 80 80 LYS H H 8.437 . . 287 80 80 LYS C C 176.677 . . 288 80 80 LYS CA C 56.426 . . 289 80 80 LYS CB C 33.128 . . 290 80 80 LYS N N 123.199 . . 291 81 81 THR H H 8.291 . . 292 81 81 THR C C 174.447 . . 293 81 81 THR CA C 61.953 . . 294 81 81 THR CB C 69.963 . . 295 81 81 THR N N 116.825 . . 296 82 82 VAL H H 8.307 . . 297 82 82 VAL C C 176.138 . . 298 82 82 VAL CA C 62.366 . . 299 82 82 VAL CB C 32.767 . . 300 82 82 VAL N N 122.945 . . 301 83 83 GLU H H 8.574 . . 302 83 83 GLU C C 177.001 . . 303 83 83 GLU CA C 56.795 . . 304 83 83 GLU CB C 30.094 . . 305 83 83 GLU N N 125.187 . . 306 84 84 GLY H H 8.521 . . 307 84 84 GLY C C 174.145 . . 308 84 84 GLY CA C 45.266 . . 309 84 84 GLY N N 110.691 . . 310 85 85 ALA H H 8.268 . . 311 85 85 ALA C C 178.480 . . 312 85 85 ALA CA C 52.856 . . 313 85 85 ALA CB C 19.104 . . 314 85 85 ALA N N 123.949 . . 315 86 86 GLY H H 8.503 . . 316 86 86 GLY C C 174.297 . . 317 86 86 GLY CA C 45.290 . . 318 86 86 GLY N N 108.180 . . 319 87 87 SER H H 8.155 . . 320 87 87 SER C C 174.712 . . 321 87 87 SER CA C 58.411 . . 322 87 87 SER CB C 63.918 . . 323 87 87 SER N N 115.674 . . 324 88 88 ILE H H 8.200 . . 325 88 88 ILE C C 176.259 . . 326 88 88 ILE CA C 61.363 . . 327 88 88 ILE CB C 38.630 . . 328 88 88 ILE N N 122.731 . . 329 89 89 ALA H H 8.352 . . 330 89 89 ALA C C 177.551 . . 331 89 89 ALA CA C 52.598 . . 332 89 89 ALA CB C 19.028 . . 333 89 89 ALA N N 128.005 . . 334 90 90 ALA H H 8.211 . . 335 90 90 ALA C C 177.656 . . 336 90 90 ALA CA C 52.515 . . 337 90 90 ALA CB C 19.092 . . 338 90 90 ALA N N 123.308 . . 339 91 91 ALA H H 8.294 . . 340 91 91 ALA C C 178.126 . . 341 91 91 ALA CA C 52.543 . . 342 91 91 ALA CB C 19.105 . . 343 91 91 ALA N N 123.376 . . 344 92 92 THR H H 8.091 . . 345 92 92 THR C C 175.140 . . 346 92 92 THR CA C 62.047 . . 347 92 92 THR CB C 69.908 . . 348 92 92 THR N N 112.531 . . 349 93 93 GLY H H 8.310 . . 350 93 93 GLY C C 173.599 . . 351 93 93 GLY CA C 45.160 . . 352 93 93 GLY N N 110.657 . . 353 94 94 PHE H H 8.096 . . 354 94 94 PHE C C 175.468 . . 355 94 94 PHE CA C 57.851 . . 356 94 94 PHE CB C 39.703 . . 357 94 94 PHE N N 120.279 . . 358 95 95 VAL H H 8.068 . . 359 95 95 VAL C C 175.421 . . 360 95 95 VAL CA C 62.011 . . 361 95 95 VAL CB C 33.104 . . 362 95 95 VAL N N 123.637 . . 363 96 96 LYS H H 8.408 . . 364 96 96 LYS C C 176.429 . . 365 96 96 LYS CA C 56.413 . . 366 96 96 LYS CB C 33.078 . . 367 96 96 LYS N N 126.409 . . 368 97 97 LYS H H 8.486 . . 369 97 97 LYS C C 176.395 . . 370 97 97 LYS CA C 56.503 . . 371 97 97 LYS CB C 33.152 . . 372 97 97 LYS N N 123.784 . . 373 98 98 ASP H H 8.423 . . 374 98 98 ASP C C 176.262 . . 375 98 98 ASP CA C 54.343 . . 376 98 98 ASP CB C 40.922 . . 377 98 98 ASP N N 121.158 . . 378 99 99 GLN H H 8.356 . . 379 99 99 GLN C C 176.077 . . 380 99 99 GLN CA C 55.857 . . 381 99 99 GLN CB C 29.350 . . 382 99 99 GLN N N 120.176 . . 383 100 100 LEU H H 8.301 . . 384 100 100 LEU C C 177.971 . . 385 100 100 LEU CA C 55.407 . . 386 100 100 LEU CB C 42.202 . . 387 100 100 LEU N N 122.745 . . 388 101 101 GLY H H 8.472 . . 389 101 101 GLY C C 174.080 . . 390 101 101 GLY CA C 45.292 . . 391 101 101 GLY N N 109.731 . . 392 102 102 LYS H H 8.217 . . 393 102 102 LYS C C 176.441 . . 394 102 102 LYS CA C 56.252 . . 395 102 102 LYS CB C 33.130 . . 396 102 102 LYS N N 120.738 . . 397 103 103 ASN H H 8.628 . . 398 103 103 ASN C C 175.327 . . 399 103 103 ASN CA C 53.360 . . 400 103 103 ASN CB C 38.721 . . 401 103 103 ASN N N 119.953 . . 402 104 104 GLU H H 8.481 . . 403 104 104 GLU C C 176.497 . . 404 104 104 GLU CA C 56.662 . . 405 104 104 GLU CB C 30.008 . . 406 104 104 GLU N N 121.247 . . 407 105 105 GLU H H 8.460 . . 408 105 105 GLU C C 176.959 . . 409 105 105 GLU CA C 56.758 . . 410 105 105 GLU CB C 29.941 . . 411 105 105 GLU N N 121.663 . . 412 106 106 GLY H H 8.437 . . 413 106 106 GLY C C 173.415 . . 414 106 106 GLY CA C 45.035 . . 415 106 106 GLY N N 110.208 . . 416 107 107 ALA H H 8.110 . . 417 107 107 ALA C C 175.552 . . 418 107 107 ALA CA C 50.508 . . 419 107 107 ALA CB C 18.147 . . 420 107 107 ALA N N 124.878 . . 421 108 108 PRO C C 177.039 . . 422 108 108 PRO CA C 63.148 . . 423 108 108 PRO CB C 31.989 . . 424 109 109 GLN H H 8.583 . . 425 109 109 GLN C C 175.961 . . 426 109 109 GLN CA C 55.690 . . 427 109 109 GLN CB C 29.593 . . 428 109 109 GLN N N 121.103 . . 429 110 110 GLU H H 8.519 . . 430 110 110 GLU C C 176.773 . . 431 110 110 GLU CA C 56.611 . . 432 110 110 GLU CB C 30.173 . . 433 110 110 GLU N N 122.348 . . 434 111 111 GLY H H 8.487 . . 435 111 111 GLY C C 173.769 . . 436 111 111 GLY CA C 45.279 . . 437 111 111 GLY N N 110.232 . . 438 112 112 ILE H H 7.988 . . 439 112 112 ILE C C 176.235 . . 440 112 112 ILE CA C 61.023 . . 441 112 112 ILE CB C 38.633 . . 442 112 112 ILE N N 120.063 . . 443 113 113 LEU H H 8.402 . . 444 113 113 LEU C C 177.130 . . 445 113 113 LEU CA C 55.098 . . 446 113 113 LEU CB C 42.288 . . 447 113 113 LEU N N 126.812 . . 448 114 114 GLU H H 8.414 . . 449 114 114 GLU C C 175.781 . . 450 114 114 GLU CA C 56.349 . . 451 114 114 GLU CB C 30.210 . . 452 114 114 GLU N N 121.986 . . 453 115 115 ASP H H 8.368 . . 454 115 115 ASP C C 175.679 . . 455 115 115 ASP CA C 54.088 . . 456 115 115 ASP CB C 40.833 . . 457 115 115 ASP N N 121.194 . . 458 116 116 MET H H 8.248 . . 459 116 116 MET C C 174.031 . . 460 116 116 MET CA C 53.239 . . 461 116 116 MET CB C 32.462 . . 462 116 116 MET N N 121.916 . . 463 117 117 PRO C C 176.689 . . 464 117 117 PRO CA C 62.936 . . 465 117 117 PRO CB C 32.069 . . 466 118 118 VAL H H 8.295 . . 467 118 118 VAL C C 175.725 . . 468 118 118 VAL CA C 61.978 . . 469 118 118 VAL CB C 33.016 . . 470 118 118 VAL N N 120.743 . . 471 119 119 ASP H H 8.528 . . 472 119 119 ASP C C 174.634 . . 473 119 119 ASP CA C 51.941 . . 474 119 119 ASP CB C 40.863 . . 475 119 119 ASP N N 125.708 . . 476 120 120 PRO C C 176.927 . . 477 120 120 PRO CA C 63.622 . . 478 120 120 PRO CB C 32.154 . . 479 121 121 ASP H H 8.389 . . 480 121 121 ASP C C 176.014 . . 481 121 121 ASP CA C 54.386 . . 482 121 121 ASP CB C 40.543 . . 483 121 121 ASP N N 119.049 . . 484 122 122 ASN H H 8.133 . . 485 122 122 ASN C C 175.382 . . 486 122 122 ASN CA C 53.506 . . 487 122 122 ASN CB C 39.176 . . 488 122 122 ASN N N 119.081 . . 489 123 123 GLU H H 8.341 . . 490 123 123 GLU C C 175.988 . . 491 123 123 GLU CA C 56.706 . . 492 123 123 GLU CB C 29.615 . . 493 123 123 GLU N N 121.337 . . 494 124 124 ALA H H 8.225 . . 495 124 124 ALA C C 177.245 . . 496 124 124 ALA CA C 52.450 . . 497 124 124 ALA CB C 19.073 . . 498 124 124 ALA N N 124.246 . . 499 125 125 TYR H H 8.016 . . 500 125 125 TYR C C 175.374 . . 501 125 125 TYR CA C 57.794 . . 502 125 125 TYR CB C 38.964 . . 503 125 125 TYR N N 119.486 . . 504 126 126 GLU H H 8.113 . . 505 126 126 GLU C C 175.384 . . 506 126 126 GLU CA C 55.518 . . 507 126 126 GLU CB C 30.301 . . 508 126 126 GLU N N 123.126 . . 509 127 127 MET H H 8.408 . . 510 127 127 MET C C 174.253 . . 511 127 127 MET CA C 53.350 . . 512 127 127 MET CB C 32.395 . . 513 127 127 MET N N 123.579 . . 514 128 128 PRO C C 176.891 . . 515 128 128 PRO CA C 63.161 . . 516 128 128 PRO CB C 32.154 . . 517 129 129 SER H H 8.465 . . 518 129 129 SER C C 174.820 . . 519 129 129 SER CA C 58.354 . . 520 129 129 SER CB C 63.888 . . 521 129 129 SER N N 116.462 . . 522 130 130 GLU H H 8.554 . . 523 130 130 GLU C C 176.415 . . 524 130 130 GLU CA C 56.495 . . 525 130 130 GLU CB C 29.956 . . 526 130 130 GLU N N 122.933 . . 527 131 131 GLU C C 176.838 . . 528 131 131 GLU CA C 56.801 . . 529 131 131 GLU CB C 29.917 . . 530 131 131 GLU N N 121.665 . . 531 132 132 GLY H H 8.405 . . 532 132 132 GLY C C 173.832 . . 533 132 132 GLY CA C 45.153 . . 534 132 132 GLY N N 109.858 . . 535 133 133 TYR H H 8.063 . . 536 133 133 TYR C C 175.723 . . 537 133 133 TYR CA C 58.184 . . 538 133 133 TYR CB C 38.776 . . 539 133 133 TYR N N 120.190 . . 540 134 134 GLN H H 8.244 . . 541 134 134 GLN C C 174.865 . . 542 134 134 GLN CA C 55.434 . . 543 134 134 GLN CB C 29.768 . . 544 134 134 GLN N N 122.510 . . 545 135 135 ASP H H 8.263 . . 546 135 135 ASP C C 175.358 . . 547 135 135 ASP CA C 54.015 . . 548 135 135 ASP CB C 40.813 . . 549 135 135 ASP N N 121.440 . . 550 136 136 TYR H H 8.083 . . 551 136 136 TYR C C 175.058 . . 552 136 136 TYR CA C 57.723 . . 553 136 136 TYR CB C 39.008 . . 554 136 136 TYR N N 120.801 . . 555 137 137 GLU H H 8.216 . . 556 137 137 GLU C C 173.545 . . 557 137 137 GLU CA C 53.431 . . 558 137 137 GLU CB C 29.699 . . 559 137 137 GLU N N 124.991 . . 560 138 138 PRO C C 176.826 . . 561 138 138 PRO CA C 62.964 . . 562 138 138 PRO CB C 32.184 . . 563 139 139 GLU H H 8.507 . . 564 139 139 GLU C C 175.298 . . 565 139 139 GLU CA C 56.412 . . 566 139 139 GLU CB C 30.026 . . 567 139 139 GLU N N 121.407 . . 568 140 140 ALA H H 8.019 . . 569 140 140 ALA C C 182.381 . . 570 140 140 ALA CA C 53.761 . . 571 140 140 ALA CB C 20.114 . . 572 140 140 ALA N N 130.764 . . stop_ save_