data_28045 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A short motif in the N-terminal region of a-synuclein plays a critical role in aggregation and function ; _BMRB_accession_number 28045 _BMRB_flat_file_name bmr28045.str _Entry_type original _Submission_date 2019-11-20 _Accession_date 2019-11-20 _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 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_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 121 "13C chemical shifts" 368 "15N chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-04-03 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 16342 'Backbone 1H, 13C, 15N and 13C-beta Chemical Shift Assignments for alpha-synuclein at pH 3' 16939 'WT alpha-synuclein fibrils' 17665 'human alpha synuclein construct' 19257 '1H, 13C, and 15N chemical shift assignments for alpha-synuclein in living E. coli cells' 19353 'Structure of alpha-synuclein in complex with an engineered binding protein' 25227 '1H, 13C, and 15N chemical shift assignments for alpha-synuclein monomer (WT)' 25535 'Conformational space of alpha-synuclein fibrils. Data from solid-state NMR assignment of a high-pH polymorph' 27074 '1H and 15N Chemical Shift Assignments for wild-type alpha-synuclein' 27348 "C', CA, N and HN assignment of alpha-synuclein near-phsysiological conditions" 27900 'HN, N, CA and CB chemical shift assignments for alpha-synuclein monomer (WT). Low pH' 27901 'HN, N, CA and CB chemical shift assignments for alpha-synuclein monomer (DP1P2). Low pH' stop_ _Original_release_date 2019-11-20 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 . loop_ _Keyword NMR 'pH 4.5' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human alpha-Synuclein (P1P2-GS)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human alpha-Synuclein (P1P2-GS)' $GS-P1P2_human_alpha-synuclein stop_ _System_molecular_weight . _System_physical_state na _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_GS-P1P2_human_alpha-synuclein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GS-P1P2_human_alpha-synuclein _Molecular_mass 13948.23 _Mol_thiol_state 'not present' loop_ _Biological_function 'Alpha synuclein plays and important role in synaptic vesicle trafficking and neurotransmitter release' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MDVFMKGLSKAKEGVVAAAE KTKQGVAEAAGKTKESGSGS GSKTGSGSGSGSGSGSGKTK 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 SER 37 GLY 38 SER 39 GLY 40 SER 41 GLY 42 SER 43 LYS 44 THR 45 GLY 46 SER 47 GLY 48 SER 49 GLY 50 SER 51 GLY 52 SER 53 GLY 54 SER 55 GLY 56 SER 57 GLY 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 _Strain _Variant $GS-P1P2_human_alpha-synuclein 'E. coli' 562 Bacteria . Escherichia coli BL21 DE3 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 $GS-P1P2_human_alpha-synuclein 'recombinant technology' . Escherichia coli BL21 DE3 pET23a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GS-P1P2_human_alpha-synuclein 250 uM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_Analysis-ccpNMR _Saveframe_category software _Name Analysis-ccpNMR _Version v.2.4.2 loop_ _Vendor _Address _Electronic_address CCPN ; The Secretary to 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 'data analysis' stop_ _Details . save_ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version . 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Ascend Aeon' _Field_strength 950 _Details ; Equipped with 5mm TXO cry-probe and 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 $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HN(CA)NNH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)NNH' _Sample_label $sample_1 save_ save_3D_HN(COCA)NNH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)NNH' _Sample_label $sample_1 save_ save_3D_HNNH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNNH-TOCSY' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details ; Acquired as traditional planes. 2 scans were acquired, with 256 points at the indirect dimension ; save_ save_3D_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details 'Acquired as NUS. 2048, 90 and 128 complex points were acquired in H, N and C.' save_ save_3D_HN(CA)CO _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _BMRB_pulse_sequence_accession_number . _Details '4 scans were acquired as NUS. 2048, 90 and 128 complex points were acquired in H, N and C.' save_ save_3D_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details '4 scans were acquired as NUS. 2048, 90 and 128 complex points were acquired in H, N and C.' save_ save_3D_HN(CO)CACB _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _BMRB_pulse_sequence_accession_number . _Details '4 scans were acquired as NUS. 2048, 90 and 128 complex points were acquired in H, N and C.' save_ save_3D_HN(COCA)NNH _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)NNH' _BMRB_pulse_sequence_accession_number . _Details '4 scans were acquired as NUS. 2048, 90 and 128 complex points were acquired in H, N and C.' save_ save_3D_HN(CA)NNH _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)NNH' _BMRB_pulse_sequence_accession_number . _Details '4 scans were acquired as NUS. 2048, 90 and 128 complex points were acquired in H, N and C.' save_ ####################### # Sample conditions # ####################### save_Assignment_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.028 . M 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D HN(CO)CACB' '3D HN(CA)NNH' '3D HN(COCA)NNH' '3D HNNH-TOCSY' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Assignment_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'human alpha-Synuclein (P1P2-GS)' _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 171.295 . . 2 1 1 MET CA C 54.964 . . 3 1 1 MET CB C 32.689 . . 4 2 2 ASP H H 8.789 . . 5 2 2 ASP C C 175.205 . . 6 2 2 ASP CA C 54.147 . . 7 2 2 ASP CB C 41.407 . . 8 2 2 ASP N N 124.758 . . 9 3 3 VAL H H 8.283 . . 10 3 3 VAL C C 175.277 . . 11 3 3 VAL CA C 62.503 . . 12 3 3 VAL CB C 32.634 . . 13 3 3 VAL N N 120.530 . . 14 4 4 PHE H H 8.360 . . 15 4 4 PHE C C 175.290 . . 16 4 4 PHE CA C 57.937 . . 17 4 4 PHE CB C 39.295 . . 18 4 4 PHE N N 123.629 . . 19 5 5 MET H H 8.233 . . 20 5 5 MET C C 175.324 . . 21 5 5 MET CA C 55.321 . . 22 5 5 MET CB C 32.658 . . 23 5 5 MET N N 122.424 . . 24 6 6 LYS H H 8.286 . . 25 6 6 LYS C C 176.577 . . 26 6 6 LYS CA C 56.871 . . 27 6 6 LYS CB C 32.789 . . 28 6 6 LYS N N 122.704 . . 29 7 7 GLY H H 8.427 . . 30 7 7 GLY C C 173.594 . . 31 7 7 GLY CA C 45.278 . . 32 7 7 GLY N N 109.898 . . 33 8 8 LEU H H 8.074 . . 34 8 8 LEU C C 177.092 . . 35 8 8 LEU CA C 55.147 . . 36 8 8 LEU CB C 42.498 . . 37 8 8 LEU N N 121.578 . . 38 9 9 SER H H 8.336 . . 39 9 9 SER C C 174.057 . . 40 9 9 SER CA C 58.405 . . 41 9 9 SER CB C 63.745 . . 42 9 9 SER N N 116.758 . . 43 10 10 LYS H H 8.390 . . 44 10 10 LYS C C 175.918 . . 45 10 10 LYS CA C 56.302 . . 46 10 10 LYS CB C 32.900 . . 47 10 10 LYS N N 123.673 . . 48 11 11 ALA H H 8.308 . . 49 11 11 ALA C C 177.401 . . 50 11 11 ALA CA C 52.712 . . 51 11 11 ALA CB C 19.153 . . 52 11 11 ALA N N 125.250 . . 53 12 12 LYS H H 8.346 . . 54 12 12 LYS C C 176.157 . . 55 12 12 LYS CA C 56.489 . . 56 12 12 LYS CB C 32.915 . . 57 12 12 LYS N N 120.852 . . 58 13 13 GLU H H 8.437 . . 59 13 13 GLU C C 176.453 . . 60 13 13 GLU CA C 56.707 . . 61 13 13 GLU CB C 30.079 . . 62 13 13 GLU N N 122.160 . . 63 14 14 GLY H H 8.471 . . 64 14 14 GLY C C 173.501 . . 65 14 14 GLY CA C 45.280 . . 66 14 14 GLY N N 110.086 . . 67 15 15 VAL H H 7.989 . . 68 15 15 VAL C C 175.956 . . 69 15 15 VAL CA C 62.581 . . 70 15 15 VAL CB C 32.654 . . 71 15 15 VAL N N 120.118 . . 72 16 16 VAL H H 8.294 . . 73 16 16 VAL C C 175.497 . . 74 16 16 VAL CA C 62.445 . . 75 16 16 VAL CB C 32.637 . . 76 16 16 VAL N N 125.184 . . 77 17 17 ALA H H 8.449 . . 78 17 17 ALA C C 177.197 . . 79 17 17 ALA CA C 52.560 . . 80 17 17 ALA CB C 19.056 . . 81 17 17 ALA N N 128.402 . . 82 18 18 ALA H H 8.316 . . 83 18 18 ALA C C 177.405 . . 84 18 18 ALA CA C 52.741 . . 85 18 18 ALA CB C 19.049 . . 86 18 18 ALA N N 123.636 . . 87 19 19 ALA H H 8.278 . . 88 19 19 ALA C C 177.664 . . 89 19 19 ALA CA C 52.730 . . 90 19 19 ALA CB C 19.034 . . 91 19 19 ALA N N 123.044 . . 92 20 20 GLU H H 8.322 . . 93 20 20 GLU C C 176.381 . . 94 20 20 GLU CA C 56.694 . . 95 20 20 GLU CB C 29.971 . . 96 20 20 GLU N N 119.986 . . 97 21 21 LYS H H 8.342 . . 98 21 21 LYS C C 176.611 . . 99 21 21 LYS CA C 56.701 . . 100 21 21 LYS CB C 32.839 . . 101 21 21 LYS N N 122.253 . . 102 22 22 THR H H 8.132 . . 103 22 22 THR C C 174.184 . . 104 22 22 THR CA C 62.369 . . 105 22 22 THR CB C 69.776 . . 106 22 22 THR N N 115.179 . . 107 23 23 LYS H H 8.357 . . 108 23 23 LYS C C 176.166 . . 109 23 23 LYS CA C 56.713 . . 110 23 23 LYS CB C 32.856 . . 111 23 23 LYS N N 123.741 . . 112 24 24 GLN H H 8.432 . . 113 24 24 GLN C C 176.100 . . 114 24 24 GLN CA C 56.214 . . 115 24 24 GLN CB C 29.405 . . 116 24 24 GLN N N 121.714 . . 117 25 25 GLY H H 8.489 . . 118 25 25 GLY C C 173.716 . . 119 25 25 GLY CA C 45.307 . . 120 25 25 GLY N N 110.488 . . 121 26 26 VAL H H 8.023 . . 122 26 26 VAL C C 175.820 . . 123 26 26 VAL CA C 62.560 . . 124 26 26 VAL CB C 32.663 . . 125 26 26 VAL N N 119.772 . . 126 27 27 ALA H H 8.435 . . 127 27 27 ALA C C 177.589 . . 128 27 27 ALA CA C 52.806 . . 129 27 27 ALA CB C 19.017 . . 130 27 27 ALA N N 127.408 . . 131 28 28 GLU H H 8.400 . . 132 28 28 GLU C C 176.070 . . 133 28 28 GLU CA C 56.695 . . 134 28 28 GLU CB C 29.978 . . 135 28 28 GLU N N 120.506 . . 136 29 29 ALA H H 8.318 . . 137 29 29 ALA C C 177.232 . . 138 29 29 ALA CA C 52.718 . . 139 29 29 ALA CB C 19.041 . . 140 29 29 ALA N N 125.022 . . 141 30 30 ALA H H 8.255 . . 142 30 30 ALA C C 177.963 . . 143 30 30 ALA CA C 52.765 . . 144 30 30 ALA CB C 19.019 . . 145 30 30 ALA N N 123.096 . . 146 31 31 GLY H H 8.337 . . 147 31 31 GLY C C 173.745 . . 148 31 31 GLY CA C 45.312 . . 149 31 31 GLY N N 107.822 . . 150 32 32 LYS H H 8.131 . . 151 32 32 LYS C C 176.507 . . 152 32 32 LYS CA C 56.322 . . 153 32 32 LYS CB C 33.040 . . 154 32 32 LYS N N 120.788 . . 155 33 33 THR H H 8.225 . . 156 33 33 THR C C 174.100 . . 157 33 33 THR CA C 61.996 . . 158 33 33 THR CB C 69.892 . . 159 33 33 THR N N 115.768 . . 160 34 34 LYS H H 8.463 . . 161 34 34 LYS C C 176.143 . . 162 34 34 LYS CA C 56.549 . . 163 34 34 LYS CB C 32.930 . . 164 34 34 LYS N N 124.002 . . 165 35 35 GLU H H 8.527 . . 166 35 35 GLU C C 176.114 . . 167 35 35 GLU CA C 56.516 . . 168 35 35 GLU CB C 29.947 . . 169 35 35 GLU N N 122.430 . . 170 36 36 SER H H 8.471 . . 171 36 36 SER C C 174.647 . . 172 36 36 SER CA C 58.677 . . 173 36 36 SER CB C 63.852 . . 174 36 36 SER N N 117.335 . . 175 37 37 GLY H H 8.508 . . 176 37 37 GLY C C 173.900 . . 177 37 37 GLY CA C 45.346 . . 178 37 37 GLY N N 111.064 . . 179 41 41 GLY C C 173.750 . . 180 41 41 GLY CA C 45.289 . . 181 42 42 SER H H 8.229 . . 182 42 42 SER C C 174.376 . . 183 42 42 SER CA C 58.386 . . 184 42 42 SER CB C 63.822 . . 185 42 42 SER N N 115.669 . . 186 43 43 LYS H H 8.539 . . 187 43 43 LYS C C 176.426 . . 188 43 43 LYS CA C 56.442 . . 189 43 43 LYS CB C 32.845 . . 190 43 43 LYS N N 123.544 . . 191 44 44 THR H H 8.200 . . 192 44 44 THR C C 174.637 . . 193 44 44 THR CA C 61.941 . . 194 44 44 THR CB C 69.792 . . 195 44 44 THR N N 114.662 . . 196 45 45 GLY H H 8.467 . . 197 45 45 GLY C C 173.829 . . 198 45 45 GLY CA C 45.286 . . 199 45 45 GLY N N 111.399 . . 200 46 46 SER H H 8.377 . . 201 46 46 SER C C 174.701 . . 202 46 46 SER CA C 58.626 . . 203 46 46 SER CB C 63.878 . . 204 46 46 SER N N 115.828 . . 205 55 55 GLY C C 173.929 . . 206 55 55 GLY CA C 45.369 . . 207 56 56 SER H H 8.322 . . 208 56 56 SER C C 174.700 . . 209 56 56 SER CA C 58.647 . . 210 56 56 SER CB C 63.844 . . 211 56 56 SER N N 115.755 . . 212 57 57 GLY H H 8.548 . . 213 57 57 GLY C C 173.638 . . 214 57 57 GLY CA C 45.334 . . 215 57 57 GLY N N 111.023 . . 216 58 58 LYS H H 8.185 . . 217 58 58 LYS C C 176.487 . . 218 58 58 LYS CA C 56.279 . . 219 58 58 LYS CB C 33.133 . . 220 58 58 LYS N N 120.831 . . 221 59 59 THR H H 8.239 . . 222 59 59 THR C C 174.062 . . 223 59 59 THR CA C 61.914 . . 224 59 59 THR CB C 69.873 . . 225 59 59 THR N N 115.829 . . 226 60 60 LYS H H 8.453 . . 227 60 60 LYS C C 176.056 . . 228 60 60 LYS CA C 56.606 . . 229 60 60 LYS CB C 32.889 . . 230 60 60 LYS N N 123.753 . . 231 61 61 GLU H H 8.470 . . 232 61 61 GLU C C 175.782 . . 233 61 61 GLU CA C 56.620 . . 234 61 61 GLU CB C 29.954 . . 235 61 61 GLU N N 122.250 . . 236 62 62 GLN H H 8.448 . . 237 62 62 GLN C C 175.385 . . 238 62 62 GLN CA C 55.726 . . 239 62 62 GLN CB C 29.465 . . 240 62 62 GLN N N 121.901 . . 241 63 63 VAL H H 8.299 . . 242 63 63 VAL C C 175.770 . . 243 63 63 VAL CA C 62.359 . . 244 63 63 VAL CB C 32.760 . . 245 63 63 VAL N N 121.992 . . 246 64 64 THR H H 8.315 . . 247 64 64 THR C C 173.488 . . 248 64 64 THR CA C 61.727 . . 249 64 64 THR CB C 69.891 . . 250 64 64 THR N N 118.134 . . 251 65 65 ASN H H 8.533 . . 252 65 65 ASN C C 174.689 . . 253 65 65 ASN CA C 53.076 . . 254 65 65 ASN CB C 38.890 . . 255 65 65 ASN N N 121.830 . . 256 66 66 VAL H H 8.253 . . 257 66 66 VAL C C 176.324 . . 258 66 66 VAL CA C 62.614 . . 259 66 66 VAL CB C 32.454 . . 260 66 66 VAL N N 120.733 . . 261 67 67 GLY H H 8.565 . . 262 67 67 GLY C C 174.137 . . 263 67 67 GLY CA C 45.306 . . 264 67 67 GLY N N 112.649 . . 265 68 68 GLY H H 8.242 . . 266 68 68 GLY C C 173.210 . . 267 68 68 GLY CA C 44.968 . . 268 68 68 GLY N N 108.809 . . 269 69 69 ALA H H 8.171 . . 270 69 69 ALA C C 177.121 . . 271 69 69 ALA CA C 52.265 . . 272 69 69 ALA CB C 19.315 . . 273 69 69 ALA N N 123.765 . . 274 70 70 VAL H H 8.225 . . 275 70 70 VAL C C 175.790 . . 276 70 70 VAL CA C 62.390 . . 277 70 70 VAL CB C 32.645 . . 278 70 70 VAL N N 120.505 . . 279 71 71 VAL H H 8.399 . . 280 71 71 VAL C C 175.759 . . 281 71 71 VAL CA C 62.123 . . 282 71 71 VAL CB C 32.706 . . 283 71 71 VAL N N 125.415 . . 284 72 72 THR H H 8.315 . . 285 72 72 THR C C 174.381 . . 286 72 72 THR CA C 61.890 . . 287 72 72 THR CB C 69.886 . . 288 72 72 THR N N 118.657 . . 289 73 73 GLY H H 8.445 . . 290 73 73 GLY C C 173.483 . . 291 73 73 GLY CA C 45.215 . . 292 73 73 GLY N N 111.336 . . 293 74 74 VAL H H 8.090 . . 294 74 74 VAL C C 176.021 . . 295 74 74 VAL CA C 62.347 . . 296 74 74 VAL CB C 32.796 . . 297 74 74 VAL N N 119.493 . . 298 75 75 THR H H 8.303 . . 299 75 75 THR C C 173.544 . . 300 75 75 THR CA C 61.908 . . 301 75 75 THR CB C 69.771 . . 302 75 75 THR N N 118.887 . . 303 76 76 ALA H H 8.374 . . 304 76 76 ALA C C 177.036 . . 305 76 76 ALA CA C 52.423 . . 306 76 76 ALA CB C 19.271 . . 307 76 76 ALA N N 127.373 . . 308 77 77 VAL H H 8.147 . . 309 77 77 VAL C C 175.484 . . 310 77 77 VAL CA C 62.227 . . 311 77 77 VAL CB C 32.769 . . 312 77 77 VAL N N 120.028 . . 313 78 78 ALA H H 8.412 . . 314 78 78 ALA C C 177.109 . . 315 78 78 ALA CA C 52.508 . . 316 78 78 ALA CB C 19.102 . . 317 78 78 ALA N N 128.125 . . 318 79 79 GLN H H 8.394 . . 319 79 79 GLN C C 175.433 . . 320 79 79 GLN CA C 55.673 . . 321 79 79 GLN CB C 29.571 . . 322 79 79 GLN N N 120.303 . . 323 80 80 LYS H H 8.441 . . 324 80 80 LYS C C 176.153 . . 325 80 80 LYS CA C 56.398 . . 326 80 80 LYS CB C 33.123 . . 327 80 80 LYS N N 123.228 . . 328 81 81 THR H H 8.291 . . 329 81 81 THR C C 173.906 . . 330 81 81 THR CA C 61.905 . . 331 81 81 THR CB C 69.899 . . 332 81 81 THR N N 116.879 . . 333 82 82 VAL H H 8.310 . . 334 82 82 VAL C C 175.600 . . 335 82 82 VAL CA C 62.251 . . 336 82 82 VAL CB C 32.751 . . 337 82 82 VAL N N 123.028 . . 338 83 83 GLU H H 8.569 . . 339 83 83 GLU C C 176.412 . . 340 83 83 GLU CA C 56.644 . . 341 83 83 GLU CB C 29.944 . . 342 83 83 GLU N N 125.171 . . 343 84 84 GLY H H 8.522 . . 344 84 84 GLY C C 173.583 . . 345 84 84 GLY CA C 45.245 . . 346 84 84 GLY N N 110.708 . . 347 85 85 ALA H H 8.276 . . 348 85 85 ALA C C 177.956 . . 349 85 85 ALA CA C 52.897 . . 350 85 85 ALA CB C 19.142 . . 351 85 85 ALA N N 123.963 . . 352 86 86 GLY H H 8.506 . . 353 86 86 GLY C C 173.757 . . 354 86 86 GLY CA C 45.272 . . 355 86 86 GLY N N 108.189 . . 356 87 87 SER H H 8.156 . . 357 87 87 SER C C 174.189 . . 358 87 87 SER CA C 58.394 . . 359 87 87 SER CB C 63.852 . . 360 87 87 SER N N 115.687 . . 361 88 88 ILE H H 8.200 . . 362 88 88 ILE C C 175.723 . . 363 88 88 ILE CA C 61.276 . . 364 88 88 ILE CB C 38.603 . . 365 88 88 ILE N N 122.744 . . 366 89 89 ALA H H 8.354 . . 367 89 89 ALA C C 177.026 . . 368 89 89 ALA CA C 52.599 . . 369 89 89 ALA CB C 19.038 . . 370 89 89 ALA N N 128.033 . . 371 90 90 ALA H H 8.213 . . 372 90 90 ALA C C 177.136 . . 373 90 90 ALA CA C 52.398 . . 374 90 90 ALA CB C 19.123 . . 375 90 90 ALA N N 123.332 . . 376 91 91 ALA H H 8.295 . . 377 91 91 ALA C C 177.593 . . 378 91 91 ALA CA C 52.611 . . 379 91 91 ALA CB C 19.098 . . 380 91 91 ALA N N 123.398 . . 381 92 92 THR H H 8.093 . . 382 92 92 THR C C 174.606 . . 383 92 92 THR CA C 62.009 . . 384 92 92 THR CB C 69.825 . . 385 92 92 THR N N 112.571 . . 386 93 93 GLY H H 8.310 . . 387 93 93 GLY C C 173.099 . . 388 93 93 GLY CA C 45.152 . . 389 93 93 GLY N N 110.658 . . 390 94 94 PHE H H 8.096 . . 391 94 94 PHE C C 174.942 . . 392 94 94 PHE CA C 57.776 . . 393 94 94 PHE CB C 39.670 . . 394 94 94 PHE N N 120.288 . . 395 95 95 VAL H H 8.065 . . 396 95 95 VAL C C 174.900 . . 397 95 95 VAL CA C 61.978 . . 398 95 95 VAL CB C 33.081 . . 399 95 95 VAL N N 123.633 . . 400 96 96 LYS H H 8.405 . . 401 96 96 LYS C C 175.908 . . 402 96 96 LYS CA C 56.390 . . 403 96 96 LYS CB C 33.035 . . 404 96 96 LYS N N 126.391 . . 405 97 97 LYS H H 8.478 . . 406 97 97 LYS C C 175.850 . . 407 97 97 LYS CA C 56.444 . . 408 97 97 LYS CB C 33.109 . . 409 97 97 LYS N N 123.754 . . 410 98 98 ASP H H 8.429 . . 411 98 98 ASP C C 175.625 . . 412 98 98 ASP CA C 54.295 . . 413 98 98 ASP CB C 40.761 . . 414 98 98 ASP N N 121.104 . . 415 99 99 GLN H H 8.361 . . 416 99 99 GLN C C 175.550 . . 417 99 99 GLN CA C 55.848 . . 418 99 99 GLN CB C 29.335 . . 419 99 99 GLN N N 120.201 . . 420 100 100 LEU H H 8.290 . . 421 100 100 LEU C C 177.446 . . 422 100 100 LEU CA C 55.357 . . 423 100 100 LEU CB C 42.175 . . 424 100 100 LEU N N 122.726 . . 425 101 101 GLY H H 8.462 . . 426 101 101 GLY C C 173.572 . . 427 101 101 GLY CA C 45.290 . . 428 101 101 GLY N N 109.705 . . 429 102 102 LYS H H 8.213 . . 430 102 102 LYS C C 175.930 . . 431 102 102 LYS CA C 56.262 . . 432 102 102 LYS CB C 33.103 . . 433 102 102 LYS N N 120.748 . . 434 103 103 ASN H H 8.621 . . 435 103 103 ASN C C 174.788 . . 436 103 103 ASN CA C 53.319 . . 437 103 103 ASN CB C 38.668 . . 438 103 103 ASN N N 119.863 . . 439 104 104 GLU H H 8.459 . . 440 104 104 GLU C C 175.882 . . 441 104 104 GLU CA C 56.499 . . 442 104 104 GLU CB C 29.727 . . 443 104 104 GLU N N 121.145 . . 444 105 105 GLU H H 8.447 . . 445 105 105 GLU C C 176.348 . . 446 105 105 GLU CA C 56.643 . . 447 105 105 GLU CB C 29.715 . . 448 105 105 GLU N N 121.532 . . 449 106 106 GLY H H 8.435 . . 450 106 106 GLY C C 172.876 . . 451 106 106 GLY CA C 45.010 . . 452 106 106 GLY N N 110.174 . . 453 107 107 ALA H H 8.113 . . 454 107 107 ALA C C 175.034 . . 455 107 107 ALA CA C 50.554 . . 456 107 107 ALA CB C 18.162 . . 457 107 107 ALA N N 124.864 . . 458 108 108 PRO C C 176.523 . . 459 108 108 PRO CA C 63.077 . . 460 108 108 PRO CB C 31.967 . . 461 109 109 GLN H H 8.574 . . 462 109 109 GLN C C 175.450 . . 463 109 109 GLN CA C 55.721 . . 464 109 109 GLN CB C 29.552 . . 465 109 109 GLN N N 120.992 . . 466 110 110 GLU H H 8.501 . . 467 110 110 GLU C C 176.204 . . 468 110 110 GLU CA C 56.507 . . 469 110 110 GLU CB C 29.894 . . 470 110 110 GLU N N 122.171 . . 471 111 111 GLY H H 8.485 . . 472 111 111 GLY C C 173.309 . . 473 111 111 GLY CA C 45.276 . . 474 111 111 GLY N N 110.192 . . 475 112 112 ILE H H 7.974 . . 476 112 112 ILE C C 175.733 . . 477 112 112 ILE CA C 60.993 . . 478 112 112 ILE CB C 38.597 . . 479 112 112 ILE N N 119.993 . . 480 113 113 LEU H H 8.386 . . 481 113 113 LEU C C 176.628 . . 482 113 113 LEU CA C 55.085 . . 483 113 113 LEU CB C 42.213 . . 484 113 113 LEU N N 126.564 . . 485 114 114 GLU H H 8.387 . . 486 114 114 GLU C C 175.198 . . 487 114 114 GLU CA C 56.160 . . 488 114 114 GLU CB C 29.853 . . 489 114 114 GLU N N 121.687 . . 490 115 115 ASP H H 8.369 . . 491 115 115 ASP C C 174.960 . . 492 115 115 ASP CA C 53.934 . . 493 115 115 ASP CB C 40.383 . . 494 115 115 ASP N N 120.885 . . 495 116 116 MET H H 8.229 . . 496 116 116 MET C C 173.489 . . 497 116 116 MET CA C 53.251 . . 498 116 116 MET CB C 32.422 . . 499 116 116 MET N N 121.832 . . 500 117 117 PRO C C 176.160 . . 501 117 117 PRO CA C 62.844 . . 502 117 117 PRO CB C 32.027 . . 503 118 118 VAL H H 8.290 . . 504 118 118 VAL C C 175.210 . . 505 118 118 VAL CA C 61.970 . . 506 118 118 VAL CB C 32.946 . . 507 118 118 VAL N N 120.734 . . 508 119 119 ASP H H 8.532 . . 509 119 119 ASP C C 174.019 . . 510 119 119 ASP CA C 51.818 . . 511 119 119 ASP CB C 40.615 . . 512 119 119 ASP N N 125.440 . . 513 120 120 PRO C C 176.406 . . 514 120 120 PRO CA C 63.543 . . 515 120 120 PRO CB C 32.114 . . 516 121 121 ASP H H 8.381 . . 517 121 121 ASP C C 175.357 . . 518 121 121 ASP CA C 54.230 . . 519 121 121 ASP CB C 40.130 . . 520 121 121 ASP N N 118.736 . . 521 122 122 ASN H H 8.131 . . 522 122 122 ASN C C 174.864 . . 523 122 122 ASN CA C 53.403 . . 524 122 122 ASN CB C 39.041 . . 525 122 122 ASN N N 119.036 . . 526 123 123 GLU H H 8.321 . . 527 123 123 GLU C C 175.461 . . 528 123 123 GLU CA C 56.551 . . 529 123 123 GLU CB C 29.238 . . 530 123 123 GLU N N 121.139 . . 531 124 124 ALA H H 8.227 . . 532 124 124 ALA C C 176.786 . . 533 124 124 ALA CA C 52.557 . . 534 124 124 ALA CB C 19.023 . . 535 124 124 ALA N N 124.111 . . 536 125 125 TYR H H 7.992 . . 537 125 125 TYR C C 174.873 . . 538 125 125 TYR CA C 57.762 . . 539 125 125 TYR CB C 38.782 . . 540 125 125 TYR N N 119.202 . . 541 126 126 GLU H H 8.061 . . 542 126 126 GLU C C 174.823 . . 543 126 126 GLU CA C 55.420 . . 544 126 126 GLU CB C 29.895 . . 545 126 126 GLU N N 122.826 . . 546 127 127 MET H H 8.372 . . 547 127 127 MET C C 173.726 . . 548 127 127 MET CA C 53.340 . . 549 127 127 MET CB C 32.395 . . 550 127 127 MET N N 123.368 . . 551 128 128 PRO C C 176.422 . . 552 128 128 PRO CA C 63.171 . . 553 128 128 PRO CB C 32.080 . . 554 129 129 SER H H 8.440 . . 555 129 129 SER C C 174.340 . . 556 129 129 SER CA C 58.404 . . 557 129 129 SER CB C 63.773 . . 558 129 129 SER N N 116.221 . . 559 130 130 GLU H H 8.513 . . 560 130 130 GLU C C 175.807 . . 561 130 130 GLU CA C 56.308 . . 562 130 130 GLU CB C 29.613 . . 563 130 130 GLU N N 122.691 . . 564 131 131 GLU H H 8.402 . . 565 131 131 GLU C C 176.239 . . 566 131 131 GLU CA C 56.585 . . 567 131 131 GLU CB C 29.607 . . 568 131 131 GLU N N 121.424 . . 569 132 132 GLY H H 8.397 . . 570 132 132 GLY C C 173.354 . . 571 132 132 GLY CA C 45.142 . . 572 132 132 GLY N N 109.860 . . 573 133 133 TYR H H 8.048 . . 574 133 133 TYR C C 175.246 . . 575 133 133 TYR CA C 58.135 . . 576 133 133 TYR CB C 38.712 . . 577 133 133 TYR N N 120.183 . . 578 134 134 GLN H H 8.241 . . 579 134 134 GLN C C 174.393 . . 580 134 134 GLN CA C 55.485 . . 581 134 134 GLN CB C 29.699 . . 582 134 134 GLN N N 122.445 . . 583 135 135 ASP H H 8.263 . . 584 135 135 ASP C C 174.699 . . 585 135 135 ASP CA C 53.873 . . 586 135 135 ASP CB C 40.367 . . 587 135 135 ASP N N 121.150 . . 588 136 136 TYR H H 8.091 . . 589 136 136 TYR C C 174.609 . . 590 136 136 TYR CA C 57.721 . . 591 136 136 TYR CB C 38.891 . . 592 136 136 TYR N N 120.988 . . 593 137 137 GLU H H 8.166 . . 594 137 137 GLU C C 172.893 . . 595 137 137 GLU CA C 53.237 . . 596 137 137 GLU CB C 29.374 . . 597 137 137 GLU N N 124.775 . . 598 138 138 PRO C C 176.285 . . 599 138 138 PRO CA C 62.864 . . 600 138 138 PRO CB C 32.106 . . 601 139 139 GLU H H 8.486 . . 602 139 139 GLU C C 174.701 . . 603 139 139 GLU CA C 56.189 . . 604 139 139 GLU CB C 29.730 . . 605 139 139 GLU N N 121.258 . . 606 140 140 ALA H H 8.040 . . 607 140 140 ALA C C 181.717 . . 608 140 140 ALA CA C 53.653 . . 609 140 140 ALA CB C 20.027 . . 610 140 140 ALA N N 130.610 . . stop_ save_