data_17910 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; WT alpha-synuclein fibrils in the presence of phospholipid vesicles ; _BMRB_accession_number 17910 _BMRB_flat_file_name bmr17910.str _Entry_type original _Submission_date 2011-09-01 _Accession_date 2011-09-01 _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 Comellas Gemma . . 2 Lemkau Luisel R. . 3 Zhou Donghua H. . 4 George Julia M. . 5 Rienstra Chad M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 180 "15N chemical shifts" 51 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-29 update BMRB 'update entry citation' 2012-02-28 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16939 'alpha-synuclein fibrils' 17214 'alpha-synuclein fibrils' 17648 'A30P alpha-synuclein fibrils' 17649 'A53T alpha-synuclein fibrils' 17654 'E46K alpha-synuclein fibrils' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural intermediates during -synuclein fibrillogenesis on phospholipid vesicles.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22352310 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Comellas Gemma . . 2 Lemkau 'Luisel Rodriguez' . . 3 Zhou Donghua H. . 4 George Julia M. . 5 Rienstra 'Chad Michael' . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 134 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5090 _Page_last 5099 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name alpha-synuclein _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label alpha-synuclein $alpha-synuclein stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_alpha-synuclein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common wild-type_alpha-synuclein_formed_in_phospholipid_vesicles _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MDVFMKGKSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 VAL 4 PHE 5 MET 6 LYS 7 GLY 8 LYS 9 SER 10 LYS 11 ALA 12 LYS 13 GLU 14 GLY 15 VAL 16 VAL 17 ALA 18 ALA 19 ALA 20 GLU 21 LYS 22 THR 23 LYS 24 GLN 25 GLY 26 VAL 27 ALA 28 GLU 29 ALA 30 ALA 31 GLY 32 LYS 33 THR 34 LYS 35 GLU 36 GLY 37 VAL 38 LEU 39 TYR 40 VAL 41 GLY 42 SER 43 LYS 44 THR 45 LYS 46 GLU 47 GLY 48 VAL 49 VAL 50 HIS 51 GLY 52 VAL 53 ALA 54 THR 55 VAL 56 ALA 57 GLU 58 LYS 59 THR 60 LYS 61 GLU 62 GLN 63 VAL 64 THR 65 ASN 66 VAL 67 GLY 68 GLY 69 ALA 70 VAL 71 VAL 72 THR 73 GLY 74 VAL 75 THR 76 ALA 77 VAL 78 ALA 79 GLN 80 LYS 81 THR 82 VAL 83 GLU 84 GLY 85 ALA 86 GLY 87 SER 88 ILE 89 ALA 90 ALA 91 ALA 92 THR 93 GLY 94 PHE 95 VAL 96 LYS 97 LYS 98 ASP 99 GLN 100 LEU 101 GLY 102 LYS 103 ASN 104 GLU 105 GLU 106 GLY 107 ALA 108 PRO 109 GLN 110 GLU 111 GLY 112 ILE 113 LEU 114 GLU 115 ASP 116 MET 117 PRO 118 VAL 119 ASP 120 PRO 121 ASP 122 ASN 123 GLU 124 ALA 125 TYR 126 GLU 127 MET 128 PRO 129 SER 130 GLU 131 GLU 132 GLY 133 TYR 134 GLN 135 ASP 136 TYR 137 GLU 138 PRO 139 GLU 140 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16300 alpha-synuclein 100.00 140 99.29 99.29 2.03e-88 BMRB 16302 alpha-synuclein 100.00 140 99.29 99.29 2.03e-88 BMRB 16342 human_a-synuclein 100.00 140 99.29 99.29 2.03e-88 BMRB 16543 "monomer alpha-synuclein" 100.00 140 99.29 99.29 2.03e-88 BMRB 16546 A30P_alpha-synuclein 100.00 140 98.57 98.57 2.19e-87 BMRB 16547 E46K_alpha-synuclein 100.00 140 98.57 99.29 8.94e-88 BMRB 16548 A53T_alpha-synuclein 100.00 140 98.57 98.57 7.35e-88 BMRB 16904 alpha-synuclein 100.00 140 99.29 99.29 2.03e-88 BMRB 16939 WT_alpha-synuclein_fibrils 100.00 140 100.00 100.00 1.79e-89 BMRB 17214 A30P_alpha-synuclein 100.00 140 98.57 98.57 2.19e-87 BMRB 17498 alpha-synuclein 100.00 140 99.29 99.29 2.03e-88 BMRB 17648 A30P_alpha-synuclein 100.00 140 99.29 99.29 1.49e-88 BMRB 17649 A53T_alpha-synuclein_fibrils 100.00 140 99.29 99.29 8.19e-89 BMRB 17654 E46K_alpha-synuclein_fibrils 100.00 140 99.29 100.00 7.58e-89 BMRB 17665 aSyn 100.00 150 99.29 99.29 7.53e-88 BMRB 18207 A53T_alpha-synuclein_fibrils 100.00 140 99.29 99.29 8.19e-89 BMRB 18208 E46K_alpha-synuclein_fibrils 100.00 140 99.29 100.00 7.58e-89 BMRB 18243 alpha-synuclein_fibrils 100.00 140 100.00 100.00 1.79e-89 BMRB 18857 alpha_synuclein 100.00 140 99.29 99.29 2.03e-88 BMRB 18860 a-synuclein 100.00 140 99.29 99.29 2.03e-88 BMRB 19257 Alpha-synuclein 100.00 140 99.29 99.29 2.03e-88 BMRB 19337 aSyn 100.00 140 99.29 99.29 2.03e-88 BMRB 19338 aSyn_A53T 100.00 140 98.57 98.57 7.35e-88 BMRB 19344 aSyn_S87N 100.00 140 98.57 99.29 7.76e-88 BMRB 19345 aSyn_A53T&S87N 100.00 140 97.86 98.57 3.28e-87 BMRB 19350 acet_aSyn 100.00 140 99.29 99.29 2.03e-88 BMRB 19351 acet_aSyn_A53T 100.00 140 98.57 98.57 7.35e-88 BMRB 25227 aSyn-WT 100.00 140 99.29 99.29 2.03e-88 BMRB 25228 H50Q 100.00 140 98.57 98.57 3.14e-87 PDB 1XQ8 "Human Micelle-Bound Alpha-Synuclein" 100.00 140 99.29 99.29 2.03e-88 PDB 2KKW "Slas-Micelle Bound Alpha-Synuclein" 100.00 140 99.29 99.29 2.03e-88 DBJ BAF82858 "unnamed protein product [Homo sapiens]" 100.00 140 99.29 99.29 2.03e-88 DBJ BAG73790 "synuclein, alpha [synthetic construct]" 100.00 140 99.29 99.29 2.03e-88 EMBL CAG33339 "SNCA [Homo sapiens]" 100.00 140 99.29 99.29 2.03e-88 EMBL CAG46454 "SNCA [Homo sapiens]" 100.00 140 99.29 99.29 2.03e-88 GB AAA16117 "AD amyloid [Homo sapiens]" 100.00 140 99.29 99.29 2.03e-88 GB AAC02114 "NACP/alpha-synuclein [Homo sapiens]" 100.00 140 97.86 97.86 7.60e-87 GB AAG30302 "SNCA isoform NACP140 [Homo sapiens]" 100.00 140 99.29 99.29 2.03e-88 GB AAH13293 "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" 100.00 140 99.29 99.29 2.03e-88 GB AAI08276 "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" 100.00 140 99.29 99.29 2.03e-88 REF NP_000336 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 99.29 99.29 2.03e-88 REF NP_001009158 "alpha-synuclein [Pan troglodytes]" 100.00 140 99.29 99.29 2.03e-88 REF NP_001032222 "alpha-synuclein [Sus scrofa]" 100.00 140 97.14 97.14 2.50e-85 REF NP_001129014 "alpha-synuclein [Pongo abelii]" 100.00 140 98.57 98.57 2.78e-87 REF NP_001139526 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 99.29 99.29 2.03e-88 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 99.29 99.29 2.03e-88 SP P61139 "RecName: Full=Alpha-synuclein" 100.00 140 98.57 99.29 4.35e-88 SP P61140 "RecName: Full=Alpha-synuclein" 100.00 140 99.29 99.29 2.03e-88 SP P61142 "RecName: Full=Alpha-synuclein" 100.00 140 97.86 99.29 4.80e-88 SP P61143 "RecName: Full=Alpha-synuclein" 100.00 140 97.86 99.29 4.80e-88 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $alpha-synuclein . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $alpha-synuclein 'recombinant technology' . Escherichia coli . Bl21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $alpha-synuclein 64 % '[U-100% 13C; U-100% 15N]' 'Phosphate buffer' 50 mM 'natural abundance' H2O 36 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_NCACX_1 _Saveframe_category NMR_applied_experiment _Experiment_name NCACX _Sample_label $sample_1 save_ save_NCOCX_2 _Saveframe_category NMR_applied_experiment _Experiment_name NCOCX _Sample_label $sample_1 save_ save_CANCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name CANCO _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.4 . 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 adamantane C 13 'alkane carbons' ppm 40.48 external indirect . . . 9.865 adamantane N 15 'alkane carbons' ppm 40.48 external indirect . . . 3.977 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label NCACX NCOCX CANCO stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name alpha-synuclein _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 41 41 GLY C C 169.6 0.03 1 2 41 41 GLY CA C 47.5 0.08 1 3 41 41 GLY N N 115.0 0.11 1 4 42 42 SER C C 171.3 0.17 1 5 42 42 SER CA C 58.5 0.14 1 6 42 42 SER CB C 67.4 0.11 1 7 42 42 SER N N 108.6 0.10 1 8 43 43 LYS C C 171.9 0.19 1 9 44 44 THR C C 175.4 0.14 1 10 44 44 THR CA C 58.3 0.13 1 11 44 44 THR CB C 71.8 0.14 1 12 44 44 THR CG2 C 22.6 0.15 1 13 44 44 THR N N 121.9 0.03 1 14 45 45 LYS C C 173.8 0.13 1 15 45 45 LYS CA C 55.9 0.13 1 16 45 45 LYS CG C 27.0 0.07 1 17 45 45 LYS N N 123.4 0.16 1 18 46 46 GLU C C 174.1 0.09 1 19 46 46 GLU CA C 53.8 0.14 1 20 46 46 GLU CB C 34.5 0.13 1 21 46 46 GLU CG C 34.5 0.12 1 22 46 46 GLU CD C 183.0 0.09 1 23 46 46 GLU N N 126.0 0.14 1 24 47 47 GLY C C 173.7 0.12 1 25 47 47 GLY CA C 49.2 0.12 1 26 47 47 GLY N N 113.1 0.13 1 27 48 48 VAL C C 174.3 0.13 1 28 48 48 VAL CA C 59.3 0.10 1 29 48 48 VAL CB C 37.9 0.08 1 30 48 48 VAL CG1 C 23.7 0.06 2 31 48 48 VAL CG2 C 20.6 0.11 2 32 48 48 VAL N N 117.4 0.12 1 33 49 49 VAL C C 175.1 0.04 1 34 49 49 VAL CA C 61.1 0.12 1 35 49 49 VAL CB C 34.1 0.09 1 36 49 49 VAL CG2 C 20.6 0.02 2 37 49 49 VAL N N 127.3 0.01 1 38 50 50 HIS N N 126.0 0.08 1 39 52 52 VAL C C 174.4 0.09 1 40 52 52 VAL CA C 61.3 0.18 1 41 52 52 VAL CB C 34.0 0.07 1 42 52 52 VAL CG1 C 21.2 0.03 2 43 52 52 VAL CG2 C 21.2 0.03 2 44 53 53 ALA C C 175.8 0.14 1 45 53 53 ALA CA C 49.6 0.10 1 46 53 53 ALA CB C 21.4 0.22 1 47 53 53 ALA N N 131.0 0.13 1 48 54 54 THR C C 173.0 0.11 1 49 54 54 THR CA C 61.6 0.12 1 50 54 54 THR CB C 71.3 0.14 1 51 54 54 THR CG2 C 21.1 0.15 1 52 54 54 THR N N 121.1 0.15 1 53 55 55 VAL C C 174.9 0.04 1 54 55 55 VAL CA C 61.3 0.03 1 55 55 55 VAL CB C 34.3 0.00 1 56 55 55 VAL CG1 C 22.5 0.00 2 57 55 55 VAL CG2 C 21.3 0.00 2 58 55 55 VAL N N 126.9 0.06 1 59 57 57 GLU C C 175.3 0.06 1 60 58 58 LYS C C 176.6 0.15 1 61 58 58 LYS CA C 54.0 0.15 1 62 59 59 THR C C 175.2 0.13 1 63 59 59 THR CA C 67.2 0.10 1 64 59 59 THR CB C 67.2 0.10 1 65 59 59 THR CG2 C 22.4 0.05 1 66 59 59 THR N N 121.9 0.09 1 67 62 62 GLN C C 176.0 0.03 1 68 63 63 VAL C C 175.2 0.06 1 69 63 63 VAL CA C 61.5 0.00 1 70 63 63 VAL CB C 34.7 0.11 1 71 63 63 VAL CG1 C 21.5 0.10 2 72 63 63 VAL CG2 C 20.6 0.04 2 73 63 63 VAL N N 121.9 0.04 1 74 64 64 THR C C 175.2 0.19 1 75 64 64 THR CA C 62.2 0.25 1 76 64 64 THR CB C 69.2 0.22 1 77 64 64 THR CG2 C 21.7 0.12 1 78 64 64 THR N N 126.8 0.20 1 79 65 65 ASN C C 172.6 0.11 1 80 65 65 ASN CA C 51.6 0.17 1 81 65 65 ASN CB C 42.9 0.21 1 82 65 65 ASN CG C 175.1 0.12 1 83 65 65 ASN N N 124.8 0.13 1 84 65 65 ASN ND2 N 115.7 0.10 1 85 66 66 VAL C C 178.0 0.03 1 86 66 66 VAL CA C 60.7 0.20 1 87 66 66 VAL CB C 35.5 0.10 1 88 66 66 VAL N N 126.9 0.09 1 89 67 67 GLY C C 172.5 0.14 1 90 67 67 GLY CA C 46.3 0.13 1 91 67 67 GLY N N 110.7 0.19 1 92 68 68 GLY C C 172.4 0.13 1 93 68 68 GLY CA C 43.0 0.18 1 94 68 68 GLY N N 103.2 0.22 1 95 69 69 ALA C C 175.7 0.11 1 96 69 69 ALA CA C 49.8 0.16 1 97 69 69 ALA CB C 23.1 0.12 1 98 69 69 ALA N N 127.1 0.11 1 99 70 70 VAL C C 174.6 0.14 1 100 70 70 VAL CA C 60.1 0.13 1 101 70 70 VAL CB C 35.8 0.12 1 102 70 70 VAL CG1 C 21.3 0.08 2 103 70 70 VAL CG2 C 21.3 0.08 2 104 70 70 VAL N N 121.2 0.19 1 105 71 71 VAL C C 176.6 0.15 1 106 71 71 VAL CA C 60.9 0.16 1 107 71 71 VAL CB C 35.4 0.13 1 108 71 71 VAL CG1 C 21.7 0.13 2 109 71 71 VAL CG2 C 20.8 0.06 2 110 71 71 VAL N N 126.5 0.13 1 111 72 72 THR C C 175.4 0.12 1 112 72 72 THR CA C 59.7 0.18 1 113 72 72 THR CB C 69.6 0.12 1 114 72 72 THR CG2 C 21.7 0.12 1 115 72 72 THR N N 114.7 0.20 1 116 73 73 GLY C C 173.7 0.08 1 117 73 73 GLY CA C 43.8 0.12 1 118 73 73 GLY N N 107.9 0.18 1 119 74 74 VAL C C 175.3 0.10 1 120 74 74 VAL CA C 61.0 0.12 1 121 74 74 VAL CB C 35.0 0.10 1 122 74 74 VAL CG1 C 21.1 0.09 2 123 74 74 VAL CG2 C 19.5 0.09 2 124 74 74 VAL N N 124.6 0.25 1 125 75 75 THR C C 172.3 0.13 1 126 75 75 THR CA C 61.4 0.20 1 127 75 75 THR CB C 70.3 0.15 1 128 75 75 THR CG2 C 21.3 0.14 1 129 75 75 THR N N 128.1 0.17 1 130 76 76 ALA C C 174.3 0.10 1 131 76 76 ALA CA C 49.6 0.12 1 132 76 76 ALA CB C 21.2 0.07 1 133 76 76 ALA N N 130.1 0.11 1 134 77 77 VAL C C 172.9 0.13 1 135 77 77 VAL CA C 60.6 0.12 1 136 77 77 VAL CB C 35.9 0.09 1 137 77 77 VAL CG1 C 21.2 0.11 2 138 77 77 VAL CG2 C 20.6 0.07 2 139 77 77 VAL N N 123.9 0.12 1 140 78 78 ALA C C 176.1 0.10 1 141 78 78 ALA CA C 49.8 0.14 1 142 78 78 ALA CB C 25.0 0.12 1 143 78 78 ALA N N 130.3 0.13 1 144 79 79 GLN C C 176.6 0.12 1 145 79 79 GLN CA C 52.3 0.15 1 146 79 79 GLN CB C 33.0 0.11 1 147 79 79 GLN CG C 33.0 0.08 1 148 79 79 GLN CD C 176.6 0.09 1 149 79 79 GLN N N 120.8 0.08 1 150 79 79 GLN NE2 N 111.9 0.05 1 151 80 80 LYS C C 175.8 0.13 1 152 80 80 LYS CA C 60.8 0.11 1 153 80 80 LYS CB C 33.0 0.18 1 154 80 80 LYS CG C 26.9 0.09 1 155 80 80 LYS CE C 42.2 0.07 1 156 80 80 LYS N N 123.0 0.12 1 157 81 81 THR C C 173.8 0.09 1 158 81 81 THR CA C 60.8 0.14 1 159 81 81 THR CB C 72.1 0.12 1 160 81 81 THR CG2 C 22.3 0.12 1 161 81 81 THR N N 113.2 0.19 1 162 82 82 VAL C C 174.8 0.14 1 163 82 82 VAL CA C 61.1 0.10 1 164 82 82 VAL CB C 34.3 0.08 1 165 82 82 VAL CG1 C 22.2 0.01 2 166 82 82 VAL CG2 C 21.2 0.13 2 167 82 82 VAL N N 126.3 0.18 1 168 83 83 GLU C C 175.2 0.11 1 169 83 83 GLU CA C 53.6 0.17 1 170 83 83 GLU CB C 33.9 0.03 1 171 83 83 GLU CG C 33.9 0.02 1 172 83 83 GLU N N 126.0 0.14 1 173 84 84 GLY C C 173.7 0.08 1 174 84 84 GLY CA C 44.76 0.15 1 175 84 84 GLY N N 113.1 0.24 1 176 85 85 ALA C C 179.7 0.18 1 177 85 85 ALA CA C 53.2 0.11 1 178 85 85 ALA CB C 18.2 0.10 1 179 85 85 ALA N N 130.2 0.22 1 180 86 86 GLY C C 173.5 0.15 1 181 86 86 GLY CA C 46.4 0.11 1 182 86 86 GLY N N 112.0 0.15 1 183 87 87 SER C C 173.5 0.12 1 184 87 87 SER CA C 58.7 0.12 1 185 87 87 SER CB C 64.5 0.12 1 186 87 87 SER N N 116.4 0.16 1 187 88 88 ILE C C 175.6 0.13 1 188 88 88 ILE CA C 60.0 0.14 1 189 88 88 ILE CB C 40.5 0.10 1 190 88 88 ILE CG1 C 27.4 0.10 1 191 88 88 ILE CG2 C 17.5 0.07 1 192 88 88 ILE CD1 C 13.6 0.10 1 193 88 88 ILE N N 121.7 0.17 1 194 89 89 ALA C C 176.9 0.12 1 195 89 89 ALA CA C 54.8 0.10 1 196 89 89 ALA CB C 18.8 0.08 1 197 89 89 ALA N N 129.2 0.12 1 198 90 90 ALA C C 174.8 0.11 1 199 90 90 ALA CA C 51.2 0.13 1 200 90 90 ALA CB C 21.1 0.08 1 201 90 90 ALA N N 123.5 0.23 1 202 91 91 ALA C C 175.6 0.07 1 203 91 91 ALA CA C 49.5 0.13 1 204 91 91 ALA CB C 23.0 0.08 1 205 91 91 ALA N N 127.9 0.15 1 206 92 92 THR C C 174.6 0.11 1 207 92 92 THR CA C 60.9 0.12 1 208 92 92 THR CB C 69.7 0.11 1 209 92 92 THR CG2 C 21.8 0.13 1 210 92 92 THR N N 125.5 0.19 1 211 93 93 GLY C C 170.0 0.11 1 212 93 93 GLY CA C 47.3 0.15 1 213 93 93 GLY N N 115.3 0.07 1 214 94 94 PHE C C 174.1 0.12 1 215 94 94 PHE CA C 54.3 0.12 1 216 94 94 PHE CB C 45.1 0.08 1 217 94 94 PHE N N 126.5 0.13 1 218 95 95 VAL C C 171.3 0.14 1 219 95 95 VAL CA C 61.0 0.18 1 220 95 95 VAL CB C 34.9 0.13 1 221 95 95 VAL CG1 C 22.2 0.21 2 222 95 95 VAL CG2 C 20.5 0.08 2 223 95 95 VAL N N 127.8 0.15 1 224 96 96 LYS C C 173.2 0.18 1 225 96 96 LYS CA C 54.7 0.18 1 226 96 96 LYS N N 133.0 0.17 1 227 97 97 LYS C C 175.2 0.03 1 228 97 97 LYS CA C 53.8 0.03 1 229 97 97 LYS N N 130.2 0.19 1 230 98 98 ASP CA C 55.0 0.03 1 231 98 98 ASP N N 124.3 0.19 1 stop_ save_