data_18207 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A53T alpha-synuclein fibrils ; _BMRB_accession_number 18207 _BMRB_flat_file_name bmr18207.str _Entry_type original _Submission_date 2012-01-22 _Accession_date 2012-01-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical shift assignments of the A53T alpha-synuclein fibrils' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lemkau Luisel LRL . 2 Comellas Gemma GC . 3 Lee Shin SWL . 4 Rikardsen Lars LKR . 5 Woods Wendy WSW . 6 George Julia JMG . 7 Rienstra Chad CMR . 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" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-04-02 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18208 'E46K alpha-synuclein' stop_ _Original_release_date 2013-04-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Site-Specific Perturbations of Alpha-Synuclein Fibril Structure by the Parkinson's Disease Associated Mutations A53T and E46K.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23505409 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lemkau Luisel R. . 2 Comellas Gemma . . 3 Lee Shin W. . 4 Rikardsen Lars K. . 5 Woods Wendy S. . 6 George Julia M. . 7 Rienstra Chad M. . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 8 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e49750 _Page_last e49750 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'A53T alpha-synuclein fibrils' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'A53T AS' $A53T_alpha-synuclein_fibrils 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_A53T_alpha-synuclein_fibrils _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common A53T_alpha-synuclein_fibrils _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MDVFMKGKSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVTTVAEKTK 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 THR 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 98.57 98.57 7.35e-88 BMRB 16302 alpha-synuclein 100.00 140 98.57 98.57 7.35e-88 BMRB 16342 human_a-synuclein 100.00 140 98.57 98.57 7.35e-88 BMRB 16543 "monomer alpha-synuclein" 100.00 140 98.57 98.57 7.35e-88 BMRB 16546 A30P_alpha-synuclein 100.00 140 97.86 97.86 7.52e-87 BMRB 16547 E46K_alpha-synuclein 100.00 140 97.86 98.57 3.24e-87 BMRB 16548 A53T_alpha-synuclein 100.00 140 99.29 99.29 1.32e-88 BMRB 16904 alpha-synuclein 100.00 140 98.57 98.57 7.35e-88 BMRB 16939 WT_alpha-synuclein_fibrils 100.00 140 99.29 99.29 8.19e-89 BMRB 17214 A30P_alpha-synuclein 100.00 140 97.86 97.86 7.52e-87 BMRB 17498 alpha-synuclein 100.00 140 98.57 98.57 7.35e-88 BMRB 17648 A30P_alpha-synuclein 100.00 140 98.57 98.57 7.03e-88 BMRB 17649 A53T_alpha-synuclein_fibrils 100.00 140 100.00 100.00 1.38e-89 BMRB 17654 E46K_alpha-synuclein_fibrils 100.00 140 98.57 99.29 3.28e-88 BMRB 17665 aSyn 100.00 150 98.57 98.57 3.29e-87 BMRB 17910 wild-type_alpha-synuclein_formed_in_phospholipid_vesicles 100.00 140 99.29 99.29 8.19e-89 BMRB 18208 E46K_alpha-synuclein_fibrils 100.00 140 98.57 99.29 3.28e-88 BMRB 18243 alpha-synuclein_fibrils 100.00 140 99.29 99.29 8.19e-89 BMRB 18857 alpha_synuclein 100.00 140 98.57 98.57 7.35e-88 BMRB 18860 a-synuclein 100.00 140 98.57 98.57 7.35e-88 BMRB 19257 Alpha-synuclein 100.00 140 98.57 98.57 7.35e-88 BMRB 19337 aSyn 100.00 140 98.57 98.57 7.35e-88 BMRB 19338 aSyn_A53T 100.00 140 99.29 99.29 1.32e-88 BMRB 19344 aSyn_S87N 100.00 140 97.86 98.57 3.35e-87 BMRB 19345 aSyn_A53T&S87N 100.00 140 98.57 99.29 5.97e-88 BMRB 19350 acet_aSyn 100.00 140 98.57 98.57 7.35e-88 BMRB 19351 acet_aSyn_A53T 100.00 140 99.29 99.29 1.32e-88 BMRB 25227 aSyn-WT 100.00 140 98.57 98.57 7.35e-88 BMRB 25228 H50Q 100.00 140 97.86 97.86 1.37e-86 PDB 1XQ8 "Human Micelle-Bound Alpha-Synuclein" 100.00 140 98.57 98.57 7.35e-88 PDB 2KKW "Slas-Micelle Bound Alpha-Synuclein" 100.00 140 98.57 98.57 7.35e-88 DBJ BAB29375 "unnamed protein product [Mus musculus]" 72.86 122 97.06 99.02 7.24e-56 DBJ BAF82858 "unnamed protein product [Homo sapiens]" 100.00 140 98.57 98.57 7.35e-88 DBJ BAG73790 "synuclein, alpha [synthetic construct]" 100.00 140 98.57 98.57 7.35e-88 EMBL CAG33339 "SNCA [Homo sapiens]" 100.00 140 98.57 98.57 7.35e-88 EMBL CAG46454 "SNCA [Homo sapiens]" 100.00 140 98.57 98.57 7.35e-88 GB AAA16117 "AD amyloid [Homo sapiens]" 100.00 140 98.57 98.57 7.35e-88 GB AAC02114 "NACP/alpha-synuclein [Homo sapiens]" 100.00 140 97.14 97.14 3.35e-86 GB AAG30302 "SNCA isoform NACP140 [Homo sapiens]" 100.00 140 98.57 98.57 7.35e-88 GB AAH13293 "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" 100.00 140 98.57 98.57 7.35e-88 GB AAI08276 "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" 100.00 140 98.57 98.57 7.35e-88 REF NP_000336 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 98.57 98.57 7.35e-88 REF NP_001009158 "alpha-synuclein [Pan troglodytes]" 100.00 140 98.57 98.57 7.35e-88 REF NP_001032222 "alpha-synuclein [Sus scrofa]" 100.00 140 97.86 97.86 4.22e-86 REF NP_001129014 "alpha-synuclein [Pongo abelii]" 100.00 140 97.86 97.86 1.36e-86 REF NP_001139526 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 98.57 98.57 7.35e-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 98.57 98.57 7.35e-88 SP P61139 "RecName: Full=Alpha-synuclein" 100.00 140 97.86 98.57 1.94e-87 SP P61140 "RecName: Full=Alpha-synuclein" 100.00 140 98.57 98.57 7.35e-88 SP P61142 "RecName: Full=Alpha-synuclein" 100.00 140 97.14 98.57 2.21e-87 SP P61143 "RecName: Full=Alpha-synuclein" 100.00 140 97.14 98.57 2.21e-87 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $A53T_alpha-synuclein_fibrils 'E. coli' 562 Bacteria . Escherichia coli 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 $A53T_alpha-synuclein_fibrils 'recombinant technology' . Escherichia coli BL21 'DE3 peT28' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details 'A53T alpha-synuclein fibrils' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $A53T_alpha-synuclein_fibrils 36 % '[U-13C; U-15N]' H2O 100 % '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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details VNMRS 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_CAN(co)CX_3 _Saveframe_category NMR_applied_experiment _Experiment_name CAN(co)CX _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 . pH 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 direct . . . 1.000 adamantane N 15 'alkane carbons' ppm 40.48 external indirect . . . 0.403 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 CAN(co)CX 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 'A53T AS' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 42 42 SER C C 171.264 0.12 1 2 42 42 SER CA C 58.554 0.14 1 3 42 42 SER CB C 67.445 0.09 1 4 42 42 SER N N 111.725 0.19 1 5 43 43 LYS C C 175.673 0.10 1 6 43 43 LYS CA C 54.691 0.17 1 7 43 43 LYS CB C 36.083 0.05 1 8 43 43 LYS N N 122.581 0.17 1 9 44 44 THR C C 175.108 0.14 1 10 44 44 THR CA C 59.614 0.11 1 11 44 44 THR CB C 71.450 0.10 1 12 44 44 THR CG2 C 22.316 0.16 1 13 44 44 THR N N 113.675 0.15 1 14 45 45 LYS C C 173.612 0.14 1 15 45 45 LYS CA C 56.259 0.09 1 16 45 45 LYS CB C 36.817 0.12 1 17 45 45 LYS CG C 27.054 0.15 1 18 45 45 LYS N N 122.829 0.15 1 19 46 46 GLU C C 174.841 0.07 1 20 46 46 GLU CA C 54.026 0.13 1 21 46 46 GLU CB C 32.353 0.13 1 22 46 46 GLU CG C 35.149 0.13 1 23 46 46 GLU CD C 182.9 0.00 1 24 46 46 GLU N N 126.363 0.09 1 25 47 47 GLY C C 172.715 0.11 1 26 47 47 GLY CA C 48.442 0.14 1 27 47 47 GLY N N 115.528 0.14 1 28 48 48 VAL C C 174.238 0.10 1 29 48 48 VAL CA C 59.602 0.07 1 30 48 48 VAL CB C 37.655 0.05 1 31 48 48 VAL CG1 C 24.012 0.07 2 32 48 48 VAL CG2 C 20.845 0.09 2 33 48 48 VAL N N 118.664 0.13 1 34 49 49 VAL CA C 61.434 0.14 1 35 49 49 VAL CB C 34.047 0.11 1 36 49 49 VAL N N 126.536 0.12 1 37 52 52 VAL C C 174.166 0.00 1 38 52 52 VAL CA C 61.233 0.00 1 39 52 52 VAL CB C 33.802 0.08 1 40 52 52 VAL CG2 C 20.596 0.05 1 41 53 53 THR C C 173.407 0.13 1 42 53 53 THR CA C 61.629 0.11 1 43 53 53 THR CB C 70.185 0.06 1 44 53 53 THR CG2 C 21.344 0.05 1 45 53 53 THR N N 127.566 0.15 1 46 54 54 THR C C 172.484 0.12 1 47 54 54 THR CA C 61.534 0.06 1 48 54 54 THR CB C 71.234 0.08 1 49 54 54 THR CG2 C 21.192 0.07 1 50 54 54 THR N N 126.666 0.17 1 51 55 55 VAL CA C 61.896 0.05 1 52 55 55 VAL N N 128.223 0.10 1 53 59 59 THR CA C 67.132 0.10 1 54 59 59 THR CB C 67.132 0.10 1 55 59 59 THR CG2 C 22.715 0.11 1 56 59 59 THR N N 122.232 0.15 1 57 62 62 GLN C C 173.678 0.01 1 58 62 62 GLN CA C 54.454 0.11 1 59 63 63 VAL C C 174.312 0.05 1 60 63 63 VAL CA C 61.223 0.06 1 61 63 63 VAL CB C 33.906 0.13 1 62 63 63 VAL CG2 C 21.165 0.10 2 63 63 63 VAL N N 126.303 0.12 1 64 64 64 THR C C 172.535 0.16 1 65 64 64 THR CA C 62.260 0.15 1 66 64 64 THR CB C 69.519 0.18 1 67 64 64 THR CG2 C 21.822 0.00 1 68 64 64 THR N N 126.603 0.19 1 69 65 65 ASN C C 172.661 0.09 1 70 65 65 ASN CA C 51.861 0.08 1 71 65 65 ASN CB C 43.601 0.25 1 72 65 65 ASN CG C 174.883 0.11 1 73 65 65 ASN N N 125.220 0.16 1 74 66 66 VAL C C 177.631 0.20 1 75 66 66 VAL CA C 60.742 0.13 1 76 66 66 VAL CB C 33.623 0.11 1 77 66 66 VAL CG2 C 21.369 0.11 2 78 66 66 VAL N N 127.279 0.13 1 79 67 67 GLY C C 172.429 0.14 1 80 67 67 GLY CA C 46.619 0.16 1 81 67 67 GLY N N 111.331 0.14 1 82 68 68 GLY C C 172.255 0.10 1 83 68 68 GLY CA C 43.323 0.23 1 84 68 68 GLY N N 103.348 0.15 1 85 69 69 ALA C C 175.330 0.11 1 86 69 69 ALA CA C 50.320 0.14 1 87 69 69 ALA CB C 23.325 0.07 1 88 69 69 ALA N N 126.615 0.13 1 89 70 70 VAL C C 174.505 0.11 1 90 70 70 VAL CA C 60.056 0.12 1 91 70 70 VAL CB C 35.837 0.09 1 92 70 70 VAL CG2 C 21.490 0.13 2 93 70 70 VAL N N 120.705 0.14 1 94 71 71 VAL C C 176.306 0.12 1 95 71 71 VAL CA C 61.132 0.13 1 96 71 71 VAL CB C 35.210 0.09 1 97 71 71 VAL CG2 C 20.880 0.04 2 98 71 71 VAL N N 126.381 0.14 1 99 72 72 THR C C 175.525 0.09 1 100 72 72 THR CA C 59.530 0.16 1 101 72 72 THR CB C 69.485 0.09 1 102 72 72 THR CG2 C 22.114 0.04 1 103 72 72 THR N N 115.486 0.18 1 104 73 73 GLY C C 172.984 0.17 1 105 73 73 GLY CA C 44.051 0.16 1 106 73 73 GLY N N 109.362 0.12 1 107 74 74 VAL C C 174.939 0.10 1 108 74 74 VAL CA C 61.400 0.13 1 109 74 74 VAL CB C 34.864 0.07 1 110 74 74 VAL CG1 C 21.012 0.10 2 111 74 74 VAL CG2 C 19.382 0.04 2 112 74 74 VAL N N 123.641 0.25 1 113 75 75 THR C C 172.108 0.08 1 114 75 75 THR CA C 61.948 0.09 1 115 75 75 THR CB C 70.304 0.08 1 116 75 75 THR CG2 C 21.364 0.03 1 117 75 75 THR N N 127.767 0.11 1 118 76 76 ALA C C 174.237 0.10 1 119 76 76 ALA CA C 49.791 0.11 1 120 76 76 ALA CB C 21.341 0.04 1 121 76 76 ALA N N 130.364 0.19 1 122 77 77 VAL C C 172.822 0.07 1 123 77 77 VAL CA C 60.662 0.07 1 124 77 77 VAL CB C 35.860 0.08 1 125 77 77 VAL CG1 C 21.288 0.06 2 126 77 77 VAL CG2 C 20.387 0.08 2 127 77 77 VAL N N 123.936 0.12 1 128 78 78 ALA C C 176.084 0.14 1 129 78 78 ALA CA C 49.887 0.16 1 130 78 78 ALA CB C 24.879 0.07 1 131 78 78 ALA N N 130.077 0.11 1 132 79 79 GLN C C 176.490 0.18 1 133 79 79 GLN CA C 52.391 0.19 1 134 79 79 GLN CB C 32.897 0.05 1 135 79 79 GLN CG C 33.555 0.00 1 136 79 79 GLN CD C 177.543 0.14 1 137 79 79 GLN N N 120.311 0.12 1 138 79 79 GLN NE2 N 111.085 0.10 1 139 80 80 LYS C C 175.880 0.08 1 140 80 80 LYS CA C 60.412 0.08 1 141 80 80 LYS CB C 32.293 0.08 1 142 80 80 LYS CG C 26.664 0.07 1 143 80 80 LYS CD C 31.444 0.10 1 144 80 80 LYS CE C 42.177 0.06 1 145 80 80 LYS N N 122.918 0.11 1 146 81 81 THR C C 173.506 0.10 1 147 81 81 THR CA C 61.177 0.11 1 148 81 81 THR CB C 72.221 0.09 1 149 81 81 THR CG2 C 22.531 0.13 1 150 81 81 THR N N 113.464 0.24 1 151 82 82 VAL C C 174.651 0.08 1 152 82 82 VAL CA C 61.578 0.13 1 153 82 82 VAL CB C 33.952 0.09 1 154 82 82 VAL CG2 C 20.326 0.21 2 155 82 82 VAL N N 126.208 0.08 1 156 83 83 GLU C C 175.129 0.11 1 157 83 83 GLU CA C 53.837 0.17 1 158 83 83 GLU CB C 33.743 0.03 1 159 83 83 GLU CG C 35.997 0.02 1 160 83 83 GLU CD C 183.029 0.02 1 161 83 83 GLU N N 126.193 0.14 1 162 84 84 GLY C C 173.435 0.13 1 163 84 84 GLY CA C 45.106 0.16 1 164 84 84 GLY N N 112.751 0.17 1 165 85 85 ALA C C 178.799 0.09 1 166 85 85 ALA CA C 53.283 0.14 1 167 85 85 ALA CB C 18.481 0.03 1 168 85 85 ALA N N 130.800 0.17 1 169 86 86 GLY C C 173.908 0.18 1 170 86 86 GLY CA C 46.643 0.23 1 171 86 86 GLY N N 110.792 0.14 1 172 87 87 SER C C 173.431 0.09 1 173 87 87 SER CA C 58.856 0.07 1 174 87 87 SER CB C 64.765 0.05 1 175 87 87 SER N N 115.943 0.15 1 176 88 88 ILE C C 175.421 0.15 1 177 88 88 ILE CA C 60.155 0.07 1 178 88 88 ILE CB C 40.404 0.10 1 179 88 88 ILE CG1 C 27.351 0.07 1 180 88 88 ILE CG2 C 17.544 0.05 1 181 88 88 ILE CD1 C 13.367 0.02 1 182 88 88 ILE N N 121.464 0.15 1 183 89 89 ALA C C 176.865 0.14 1 184 89 89 ALA CA C 54.956 0.09 1 185 89 89 ALA CB C 18.687 0.06 1 186 89 89 ALA N N 129.504 0.14 1 187 90 90 ALA C C 174.619 0.17 1 188 90 90 ALA CA C 51.303 0.17 1 189 90 90 ALA CB C 20.951 0.07 1 190 90 90 ALA N N 122.886 0.12 1 191 91 91 ALA C C 175.498 0.09 1 192 91 91 ALA CA C 49.676 0.12 1 193 91 91 ALA CB C 23.123 0.07 1 194 91 91 ALA N N 127.493 0.19 1 195 92 92 THR C C 174.612 0.11 1 196 92 92 THR CA C 61.130 0.10 1 197 92 92 THR CB C 70.013 0.10 1 198 92 92 THR CG2 C 21.806 0.09 1 199 92 92 THR N N 125.436 0.12 1 200 93 93 GLY C C 170.061 0.12 1 201 93 93 GLY CA C 47.540 0.08 1 202 93 93 GLY N N 114.896 0.12 1 203 94 94 PHE C C 173.624 0.13 1 204 94 94 PHE CA C 54.588 0.11 1 205 94 94 PHE CB C 45.804 0.06 1 206 94 94 PHE N N 126.474 0.20 1 207 95 95 VAL C C 171.368 0.09 1 208 95 95 VAL CA C 61.239 0.10 1 209 95 95 VAL CB C 34.898 0.10 1 210 95 95 VAL CG1 C 22.148 0.11 2 211 95 95 VAL CG2 C 20.646 0.14 2 212 95 95 VAL N N 127.921 0.16 1 213 96 96 LYS C C 173.061 0.14 1 214 96 96 LYS CA C 55.024 0.09 1 215 96 96 LYS CB C 38.066 0.15 1 216 96 96 LYS CG C 25.764 0.10 1 217 96 96 LYS CD C 31.078 0.09 1 218 96 96 LYS CE C 41.798 0.07 1 219 96 96 LYS N N 133.082 0.14 1 220 97 97 LYS C C 174.924 0.14 1 221 97 97 LYS CA C 54.137 0.09 1 222 97 97 LYS CB C 34.078 0.15 1 223 97 97 LYS CG C 25.054 0.12 1 224 97 97 LYS CD C 30.586 0.16 1 225 97 97 LYS CE C 42.141 0.11 1 226 97 97 LYS N N 130.265 0.10 1 227 98 98 ASP C C 175.046 0.10 1 228 98 98 ASP CA C 54.937 0.24 1 229 98 98 ASP N N 124.034 0.09 1 stop_ save_