data_25518 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Atomic-resolution structure of alpha-synuclein fibrils ; _BMRB_accession_number 25518 _BMRB_flat_file_name bmr25518.str _Entry_type original _Submission_date 2015-03-04 _Accession_date 2015-03-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Atomic-resolution structure of alpha-synuclein fibrils' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tuttle Marcus D. . 2 Comellas Gemma . . 3 Nieuwkoop Andrew J. . 4 Covell Dustin J. . 5 Berthold Deborah A. . 6 Kloepper Kathryn D. . 7 Courtney Joseph M. . 8 Kim Jae K. . 9 Schwieters Charles D. . 10 Lee Virginia MY . 11 George Julia M. . 12 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" 135 "15N chemical shifts" 39 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-29 original BMRB . 2016-03-15 original BMRB . stop_ _Original_release_date 2016-03-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solid-state NMR structure of a pathogenic fibril of full-length human {alpha}-Synuclein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27018801 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tuttle Marcus D. . 2 Comellas Gemma . . 3 Nieuwkoop Andrew J. . 4 Covell Dustin J. . 5 Berthold Deborah A. . 6 Kloepper Kathryn D. . 7 Courtney Joseph M. . 8 Kim Jae K. . 9 Barclay Alexander M. . 10 Kendall Amy . . 11 Wan William . . 12 Stubbs Gerald . . 13 Schwieters Charles D. . 14 Lee Virginia MY . 15 George Julia M. . 16 Rienstra Chad M. . stop_ _Journal_abbreviation 'Nature Struc. Mol. Biol.' _Journal_name_full 'Nature Structural and Molecular Biology' _Journal_volume 23 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 409 _Page_last 415 _Year 2016 _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 strand_1 $alpha-synuclein strand_2 $alpha-synuclein strand_3 $alpha-synuclein strand_4 $alpha-synuclein strand_5 $alpha-synuclein strand_6 $alpha-synuclein strand_7 $alpha-synuclein strand_8 $alpha-synuclein strand_9 $alpha-synuclein strand_10 $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 alpha-synuclein _Molecular_mass 14476.245 _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_author_seq_code _Residue_label 1 1 MET 2 2 ASP 3 3 VAL 4 4 PHE 5 5 MET 6 6 LYS 7 7 GLY 8 8 LEU 9 9 SER 10 10 LYS 11 11 ALA 12 12 LYS 13 13 GLU 14 14 GLY 15 15 VAL 16 16 VAL 17 17 ALA 18 18 ALA 19 19 ALA 20 20 GLU 21 21 LYS 22 22 THR 23 23 LYS 24 24 GLN 25 25 GLY 26 26 VAL 27 27 ALA 28 28 GLU 29 29 ALA 30 30 ALA 31 31 GLY 32 32 LYS 33 33 THR 34 34 LYS 35 35 GLU 36 36 GLY 37 37 VAL 38 38 LEU 39 39 TYR 40 40 VAL 41 41 GLY 42 42 SER 43 43 LYS 44 44 THR 45 45 LYS 46 46 GLU 47 47 GLY 48 48 VAL 49 49 VAL 50 50 HIS 51 51 GLY 52 52 VAL 53 53 ALA 54 54 THR 55 55 VAL 56 56 ALA 57 57 GLU 58 58 LYS 59 59 THR 60 60 LYS 61 61 GLU 62 62 GLN 63 63 VAL 64 64 THR 65 65 ASN 66 66 VAL 67 67 GLY 68 68 GLY 69 69 ALA 70 70 VAL 71 71 VAL 72 72 THR 73 73 GLY 74 74 VAL 75 75 THR 76 76 ALA 77 77 VAL 78 78 ALA 79 79 GLN 80 80 LYS 81 81 THR 82 82 VAL 83 83 GLU 84 84 GLY 85 85 ALA 86 86 GLY 87 87 SER 88 88 ILE 89 89 ALA 90 90 ALA 91 91 ALA 92 92 THR 93 93 GLY 94 94 PHE 95 95 VAL 96 96 LYS 97 97 LYS 98 98 ASP 99 99 GLN 100 100 LEU 101 101 GLY 102 102 LYS 103 103 ASN 104 104 GLU 105 105 GLU 106 106 GLY 107 107 ALA 108 108 PRO 109 109 GLN 110 110 GLU 111 111 GLY 112 112 ILE 113 113 LEU 114 114 GLU 115 115 ASP 116 116 MET 117 117 PRO 118 118 VAL 119 119 ASP 120 120 PRO 121 121 ASP 122 122 ASN 123 123 GLU 124 124 ALA 125 125 TYR 126 126 GLU 127 127 MET 128 128 PRO 129 129 SER 130 130 GLU 131 131 GLU 132 132 GLY 133 133 TYR 134 134 GLN 135 135 ASP 136 136 TYR 137 137 GLU 138 138 PRO 139 139 GLU 140 140 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 $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 _Vector_name $alpha-synuclein 'recombinant technology' . Escherichia coli BL21(DE3) pET28a-AS 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 66 '% w/w' '[U-100% 13C; U-100% 15N]' H2O 34 '% w/w' 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $alpha-synuclein 66 '% w/w' '[U-100% 13C 1,3-Glycerol; U-100% 15N]' H2O 34 '% w/w' 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $alpha-synuclein 66 '% w/w' '[U-100% 13C 2-Glycerol; U-100% 15N]' H2O 34 '% w/w' 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $alpha-synuclein 66 '% w/w' '[U-25% 13C; U-25% 15N]' H2O 34 '% w/w' 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $alpha-synuclein 66 '% w/w' '[U-25% 13C 1,3-Glycerol; natural abundance N][natural abundance C13, U-50% N15]' H2O 34 '% w/w' 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $alpha-synuclein 66 '% w/w' '[U-25% 13C 2-Glycerol; natural abundance N][natural abundance C13, U-50% N15]' H2O 34 '% w/w' 'natural abundance' stop_ save_ save_Adamantane _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling Adamantane 90 '% w/w' 'natural abundance' KBr 10 '% w/w' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.33.4 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3 loop_ _Vendor _Address _Electronic_address 'T. D. Goddard and D. G. Kneller, SPARKY 3, University of California, San Francisco' . . stop_ loop_ _Task 'data visualization' 'manual analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model VNMRS _Field_strength 750 _Details 'Wide-Bore Magnet, HCN Balun Probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model InfinityPlus _Field_strength 600 _Details 'Wide-Bore Magnet, HCN Balun Probe' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model VNMRS _Field_strength 500 _Details 'Wide-Bore Magnet, HCN Balun Probe' save_ ############################# # NMR applied experiments # ############################# save_Cross_Polarization_C1D_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'Cross Polarization C1D' _Sample_label $Adamantane save_ save_3D_NCACX_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _Sample_label $sample_1 save_ save_3D_NCOCX_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX' _Sample_label $sample_1 save_ save_3D_CANCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CANCO' _Sample_label $sample_1 save_ save_2D_CC_DARR_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CC DARR' _Sample_label $sample_1 save_ save_2D_CC_DARR_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CC DARR' _Sample_label $sample_2 save_ save_3D_NCOCX_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX' _Sample_label $sample_2 save_ save_2D_NC_TEDOR_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NC TEDOR' _Sample_label $sample_2 save_ save_2D_CC_DARR_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CC DARR' _Sample_label $sample_2 save_ save_2D_CC_DARR_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CC DARR' _Sample_label $sample_2 save_ save_3D_NCOCX_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX' _Sample_label $sample_2 save_ save_2D_CC_DARR_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CC DARR' _Sample_label $sample_3 save_ save_3D_NCACX_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _Sample_label $sample_3 save_ save_2D_CC_DARR_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CC DARR' _Sample_label $sample_3 save_ save_2D_NC_TEDOR_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NC TEDOR' _Sample_label $sample_3 save_ save_2D_CC_DARR_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CC DARR' _Sample_label $sample_3 save_ save_3D_NCACX_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _Sample_label $sample_3 save_ save_2D_NC_TEDOR_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NC TEDOR' _Sample_label $sample_4 save_ save_2D_NC_TEDOR_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NC TEDOR' _Sample_label $sample_5 save_ save_2D_CC_DARR_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CC DARR' _Sample_label $sample_6 save_ save_2D_ChhC_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D ChhC' _Sample_label $sample_6 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 . pH pressure 1 . atm 'temperature controller setting' 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 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 $SPARKY stop_ loop_ _Experiment_label 'Cross Polarization C1D' '3D NCACX' '3D NCOCX' '3D CANCO' '2D CC DARR' stop_ loop_ _Sample_label $Adamantane $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name strand_1 _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 44 44 THR C C 175.252 . 1 2 44 44 THR CA C 59.568 . 1 3 44 44 THR CB C 71.495 . 1 4 45 45 LYS C C 173.659 . 1 5 45 45 LYS CA C 56.208 . 1 6 45 45 LYS N N 122.758 . 1 7 46 46 GLU C C 174.845 . 1 8 46 46 GLU CA C 53.816 . 1 9 46 46 GLU CB C 34.982 . 1 10 46 46 GLU N N 126.297 . 1 11 47 47 GLY C C 172.702 . 1 12 47 47 GLY CA C 48.452 . 1 13 47 47 GLY N N 115.678 . 1 14 48 48 VAL C C 174.510 . 1 15 48 48 VAL CA C 59.496 . 1 16 48 48 VAL CB C 37.752 . 1 17 48 48 VAL CG1 C 24.005 . 2 18 48 48 VAL CG2 C 20.599 . 2 19 48 48 VAL N N 118.553 . 1 20 49 49 VAL N N 126.826 . 1 21 52 52 VAL C C 174.611 . 1 22 52 52 VAL CG1 C 20.898 . 2 23 53 53 ALA C C 175.513 . 1 24 53 53 ALA CA C 49.965 . 1 25 53 53 ALA CB C 21.803 . 1 26 53 53 ALA N N 132.548 . 1 27 54 54 THR C C 173.120 . 1 28 54 54 THR CA C 61.653 . 1 29 54 54 THR CB C 71.637 . 1 30 54 54 THR CG2 C 21.452 . 1 31 54 54 THR N N 121.284 . 1 32 55 55 VAL N N 126.642 . 1 33 63 63 VAL C C 174.862 . 1 34 64 64 THR C C 172.484 . 1 35 64 64 THR CA C 62.246 . 1 36 64 64 THR CB C 69.714 . 1 37 64 64 THR CG2 C 21.659 . 1 38 64 64 THR N N 126.324 . 1 39 65 65 ASN C C 172.653 . 1 40 65 65 ASN CA C 51.725 . 1 41 65 65 ASN N N 125.198 . 1 42 66 66 VAL C C 177.605 . 1 43 66 66 VAL CA C 60.743 . 1 44 66 66 VAL CB C 32.915 . 1 45 66 66 VAL N N 127.261 . 1 46 67 67 GLY C C 172.181 . 1 47 67 67 GLY CA C 46.639 . 1 48 67 67 GLY N N 111.118 . 1 49 68 68 GLY C C 172.151 . 1 50 68 68 GLY CA C 43.594 . 1 51 68 68 GLY N N 102.153 . 1 52 69 69 ALA C C 175.361 . 1 53 69 69 ALA CA C 50.313 . 1 54 69 69 ALA CB C 23.311 . 1 55 69 69 ALA N N 126.407 . 1 56 70 70 VAL C C 174.613 . 1 57 70 70 VAL CA C 60.022 . 1 58 70 70 VAL CB C 35.798 . 1 59 70 70 VAL CG1 C 21.396 . 2 60 70 70 VAL N N 120.533 . 1 61 71 71 VAL C C 176.389 . 1 62 71 71 VAL CA C 61.090 . 1 63 71 71 VAL CB C 35.143 . 1 64 71 71 VAL CG1 C 22.184 . 2 65 71 71 VAL N N 126.144 . 1 66 72 72 THR C C 175.334 . 1 67 72 72 THR CA C 59.398 . 1 68 72 72 THR CB C 69.392 . 1 69 72 72 THR CG2 C 22.095 . 1 70 72 72 THR N N 115.044 . 1 71 73 73 GLY C C 173.390 . 1 72 73 73 GLY CA C 44.000 . 1 73 73 73 GLY N N 109.086 . 1 74 74 74 VAL C C 175.096 . 1 75 74 74 VAL CA C 61.474 . 1 76 74 74 VAL CB C 34.814 . 1 77 74 74 VAL CG1 C 20.984 . 2 78 74 74 VAL CG2 C 19.541 . 2 79 74 74 VAL N N 124.252 . 1 80 75 75 THR C C 172.037 . 1 81 75 75 THR CA C 61.832 . 1 82 75 75 THR CB C 70.379 . 1 83 75 75 THR CG2 C 21.369 . 1 84 75 75 THR N N 127.768 . 1 85 76 76 ALA C C 174.230 . 1 86 76 76 ALA CA C 49.737 . 1 87 76 76 ALA CB C 21.330 . 1 88 76 76 ALA N N 130.323 . 1 89 77 77 VAL C C 172.879 . 1 90 77 77 VAL CA C 60.574 . 1 91 77 77 VAL CB C 35.830 . 1 92 77 77 VAL CG1 C 21.255 . 2 93 77 77 VAL CG2 C 20.365 . 2 94 77 77 VAL N N 123.944 . 1 95 78 78 ALA C C 176.249 . 1 96 78 78 ALA CA C 49.924 . 1 97 78 78 ALA CB C 24.971 . 1 98 78 78 ALA N N 129.879 . 1 99 79 79 GLN C C 176.493 . 1 100 79 79 GLN CA C 52.448 . 1 101 79 79 GLN CB C 32.950 . 1 102 79 79 GLN CD C 177.555 . 1 103 79 79 GLN N N 120.180 . 1 104 80 80 LYS C C 175.972 . 1 105 80 80 LYS CA C 60.303 . 1 106 80 80 LYS CB C 32.442 . 1 107 80 80 LYS CG C 26.439 . 1 108 80 80 LYS CD C 31.381 . 1 109 80 80 LYS CE C 42.222 . 1 110 80 80 LYS N N 123.003 . 1 111 81 81 THR C C 173.563 . 1 112 81 81 THR CA C 60.943 . 1 113 81 81 THR CB C 72.207 . 1 114 81 81 THR CG2 C 22.451 . 1 115 81 81 THR N N 113.180 . 1 116 82 82 VAL C C 174.640 . 1 117 82 82 VAL CA C 61.494 . 1 118 82 82 VAL CB C 34.093 . 1 119 82 82 VAL N N 125.884 . 1 120 83 83 GLU C C 175.130 . 1 121 83 83 GLU CA C 53.987 . 1 122 83 83 GLU CB C 32.351 . 1 123 83 83 GLU N N 126.446 . 1 124 84 84 GLY C C 173.473 . 1 125 84 84 GLY CA C 45.024 . 1 126 84 84 GLY N N 112.672 . 1 127 85 85 ALA C C 179.608 . 1 128 85 85 ALA CA C 53.272 . 1 129 85 85 ALA CB C 18.375 . 1 130 85 85 ALA N N 130.704 . 1 131 86 86 GLY C C 173.684 . 1 132 86 86 GLY CA C 46.683 . 1 133 87 87 SER C C 173.366 . 1 134 87 87 SER CA C 58.806 . 1 135 87 87 SER CB C 64.701 . 1 136 87 87 SER N N 115.884 . 1 137 88 88 ILE C C 175.556 . 1 138 88 88 ILE CA C 60.064 . 1 139 88 88 ILE CB C 40.393 . 1 140 88 88 ILE CG1 C 27.327 . 1 141 88 88 ILE CG2 C 17.536 . 1 142 88 88 ILE CD1 C 13.472 . 1 143 88 88 ILE N N 121.553 . 1 144 89 89 ALA C C 176.840 . 1 145 89 89 ALA CA C 54.883 . 1 146 89 89 ALA CB C 18.680 . 1 147 89 89 ALA N N 129.351 . 1 148 90 90 ALA C C 174.639 . 1 149 90 90 ALA CA C 51.277 . 1 150 90 90 ALA CB C 20.994 . 1 151 90 90 ALA N N 123.076 . 1 152 91 91 ALA C C 175.536 . 1 153 91 91 ALA CA C 49.672 . 1 154 91 91 ALA CB C 23.015 . 1 155 91 91 ALA N N 127.390 . 1 156 92 92 THR C C 174.519 . 1 157 92 92 THR CA C 61.034 . 1 158 92 92 THR CB C 69.790 . 1 159 92 92 THR CG2 C 21.834 . 1 160 92 92 THR N N 125.490 . 1 161 93 93 GLY C C 169.939 . 1 162 93 93 GLY CA C 47.427 . 1 163 93 93 GLY N N 114.555 . 1 164 94 94 PHE C C 173.717 . 1 165 94 94 PHE CA C 54.430 . 1 166 94 94 PHE CB C 45.818 . 1 167 95 95 VAL C C 171.410 . 1 168 95 95 VAL CA C 61.247 . 1 169 95 95 VAL CB C 34.802 . 1 170 95 95 VAL CG1 C 22.176 . 2 171 95 95 VAL CG2 C 20.475 . 2 172 95 95 VAL N N 127.862 . 1 173 96 96 LYS CA C 54.991 . 1 174 96 96 LYS N N 132.994 . 1 stop_ save_