data_17498 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solid-state NMR assignment of alpha-synuclein amyloid fibrils ; _BMRB_accession_number 17498 _BMRB_flat_file_name bmr17498.str _Entry_type original _Submission_date 2011-03-01 _Accession_date 2011-03-01 _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 Gath Julia . . 2 Habenstein Birgit . . 3 Bousset Luc . . 4 Melki Ronald . . 5 Meier Beat H. . 6 Bockmann Anja H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 312 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-04-06 update BMRB 'update entry citation' 2011-07-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solid-state NMR sequential assignments of -synuclein.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21744165 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gath Julia . . 2 Habenstein Birgit . . 3 Bousset Luc . . 4 Melki Ronald . . 5 Meier Beat H. . 6 Bockmann Anja . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 6 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 51 _Page_last 55 _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-nuclein $alpha-synuclein stop_ _System_molecular_weight 14460.1 _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 . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MDVFMKGLSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 VAL 4 PHE 5 MET 6 LYS 7 GLY 8 LEU 9 SER 10 LYS 11 ALA 12 LYS 13 GLU 14 GLY 15 VAL 16 VAL 17 ALA 18 ALA 19 ALA 20 GLU 21 LYS 22 THR 23 LYS 24 GLN 25 GLY 26 VAL 27 ALA 28 GLU 29 ALA 30 ALA 31 GLY 32 LYS 33 THR 34 LYS 35 GLU 36 GLY 37 VAL 38 LEU 39 TYR 40 VAL 41 GLY 42 SER 43 LYS 44 THR 45 LYS 46 GLU 47 GLY 48 VAL 49 VAL 50 HIS 51 GLY 52 VAL 53 ALA 54 THR 55 VAL 56 ALA 57 GLU 58 LYS 59 THR 60 LYS 61 GLU 62 GLN 63 VAL 64 THR 65 ASN 66 VAL 67 GLY 68 GLY 69 ALA 70 VAL 71 VAL 72 THR 73 GLY 74 VAL 75 THR 76 ALA 77 VAL 78 ALA 79 GLN 80 LYS 81 THR 82 VAL 83 GLU 84 GLY 85 ALA 86 GLY 87 SER 88 ILE 89 ALA 90 ALA 91 ALA 92 THR 93 GLY 94 PHE 95 VAL 96 LYS 97 LYS 98 ASP 99 GLN 100 LEU 101 GLY 102 LYS 103 ASN 104 GLU 105 GLU 106 GLY 107 ALA 108 PRO 109 GLN 110 GLU 111 GLY 112 ILE 113 LEU 114 GLU 115 ASP 116 MET 117 PRO 118 VAL 119 ASP 120 PRO 121 ASP 122 ASN 123 GLU 124 ALA 125 TYR 126 GLU 127 MET 128 PRO 129 SER 130 GLU 131 GLU 132 GLY 133 TYR 134 GLN 135 ASP 136 TYR 137 GLU 138 PRO 139 GLU 140 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 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 100.00 140 100.00 100.00 1.13e-89 BMRB 16302 alpha-synuclein 100.00 140 100.00 100.00 1.13e-89 BMRB 16342 human_a-synuclein 100.00 140 100.00 100.00 1.13e-89 BMRB 16543 "monomer alpha-synuclein" 100.00 140 100.00 100.00 1.13e-89 BMRB 16546 A30P_alpha-synuclein 100.00 140 99.29 99.29 9.97e-89 BMRB 16547 E46K_alpha-synuclein 100.00 140 99.29 100.00 4.80e-89 BMRB 16548 A53T_alpha-synuclein 100.00 140 99.29 99.29 3.98e-89 BMRB 16904 alpha-synuclein 100.00 140 100.00 100.00 1.13e-89 BMRB 16939 WT_alpha-synuclein_fibrils 100.00 140 99.29 99.29 2.03e-88 BMRB 17214 A30P_alpha-synuclein 100.00 140 99.29 99.29 9.97e-89 BMRB 17648 A30P_alpha-synuclein 100.00 140 98.57 98.57 2.17e-87 BMRB 17649 A53T_alpha-synuclein_fibrils 100.00 140 98.57 98.57 7.35e-88 BMRB 17654 E46K_alpha-synuclein_fibrils 100.00 140 98.57 99.29 8.56e-88 BMRB 17665 aSyn 100.00 150 100.00 100.00 5.08e-89 BMRB 17910 wild-type_alpha-synuclein_formed_in_phospholipid_vesicles 100.00 140 99.29 99.29 2.03e-88 BMRB 18207 A53T_alpha-synuclein_fibrils 100.00 140 98.57 98.57 7.35e-88 BMRB 18208 E46K_alpha-synuclein_fibrils 100.00 140 98.57 99.29 8.56e-88 BMRB 18243 alpha-synuclein_fibrils 100.00 140 99.29 99.29 2.03e-88 BMRB 18857 alpha_synuclein 100.00 140 100.00 100.00 1.13e-89 BMRB 18860 a-synuclein 100.00 140 100.00 100.00 1.13e-89 BMRB 19257 Alpha-synuclein 100.00 140 100.00 100.00 1.13e-89 BMRB 19337 aSyn 100.00 140 100.00 100.00 1.13e-89 BMRB 19338 aSyn_A53T 100.00 140 99.29 99.29 3.98e-89 BMRB 19344 aSyn_S87N 100.00 140 99.29 100.00 4.35e-89 BMRB 19345 aSyn_A53T&S87N 100.00 140 98.57 99.29 1.94e-88 BMRB 19350 acet_aSyn 100.00 140 100.00 100.00 1.13e-89 BMRB 19351 acet_aSyn_A53T 100.00 140 99.29 99.29 3.98e-89 BMRB 25227 aSyn-WT 100.00 140 100.00 100.00 1.13e-89 BMRB 25228 H50Q 100.00 140 99.29 99.29 1.72e-88 PDB 1XQ8 "Human Micelle-Bound Alpha-Synuclein" 100.00 140 100.00 100.00 1.13e-89 PDB 2KKW "Slas-Micelle Bound Alpha-Synuclein" 100.00 140 100.00 100.00 1.13e-89 DBJ BAB29375 "unnamed protein product [Mus musculus]" 72.86 122 97.06 99.02 2.55e-56 DBJ BAF82858 "unnamed protein product [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 DBJ BAG73790 "synuclein, alpha [synthetic construct]" 100.00 140 100.00 100.00 1.13e-89 EMBL CAG33339 "SNCA [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 EMBL CAG46454 "SNCA [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 GB AAA16117 "AD amyloid [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 GB AAC02114 "NACP/alpha-synuclein [Homo sapiens]" 100.00 140 98.57 98.57 5.65e-88 GB AAG30302 "SNCA isoform NACP140 [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 GB AAH13293 "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 GB AAI08276 "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 REF NP_000336 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 REF NP_001009158 "alpha-synuclein [Pan troglodytes]" 100.00 140 100.00 100.00 1.13e-89 REF NP_001032222 "alpha-synuclein [Sus scrofa]" 100.00 140 97.86 97.86 1.58e-86 REF NP_001129014 "alpha-synuclein [Pongo abelii]" 100.00 140 99.29 99.29 1.90e-88 REF NP_001139526 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 SP P37840 "RecName: Full=Alpha-synuclein; AltName: Full=Non-A beta component of AD amyloid; AltName: Full=Non-A4 component of amyloid prec" 100.00 140 100.00 100.00 1.13e-89 SP P61139 "RecName: Full=Alpha-synuclein" 100.00 140 99.29 100.00 2.38e-89 SP P61140 "RecName: Full=Alpha-synuclein" 100.00 140 100.00 100.00 1.13e-89 SP P61142 "RecName: Full=Alpha-synuclein" 100.00 140 98.57 100.00 3.31e-89 SP P61143 "RecName: Full=Alpha-synuclein" 100.00 140 98.57 100.00 3.31e-89 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 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $alpha-synuclein 'recombinant technology' . Escherichia coli BL21 DE3 pET 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 10-30 mg '[U-100% 13C; U-100% 15N]' TRIS 5 mM 'natural abundance' DSS 0.5 mg 'natural abundance' H2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.1.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_NCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACB' _Sample_label $sample_1 save_ save_3D_NCOCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCA' _Sample_label $sample_1 save_ save_3D_NCACO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACO' _Sample_label $sample_1 save_ save_3D_CANCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CANCO' _Sample_label $sample_1 save_ save_3D_CAN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CAN(CO)CA' _Sample_label $sample_1 save_ save_2D_DARR_80ms_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DARR 80ms' _Sample_label $sample_1 save_ save_3D_CCC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCC' _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 7.5 . 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 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Experiment_label '3D NCACB' '3D NCOCA' '3D NCACO' '3D CANCO' '3D CAN(CO)CA' '2D DARR 80ms' '3D CCC' 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-nuclein _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 171.528 0.054 1 2 1 1 MET CA C 55.333 0.132 1 3 1 1 MET CB C 33.395 0.115 1 4 1 1 MET CG C 33.956 0.111 1 5 1 1 MET CE C 18.408 0.000 1 6 2 2 ASP C C 174.278 0.069 1 7 2 2 ASP CA C 52.976 0.100 1 8 2 2 ASP CB C 43.522 0.079 1 9 2 2 ASP CG C 180.667 0.042 1 10 2 2 ASP N N 127.705 0.203 1 11 3 3 VAL C C 174.821 0.065 1 12 3 3 VAL CA C 60.960 0.115 1 13 3 3 VAL CB C 36.183 0.082 1 14 3 3 VAL CG2 C 21.832 0.174 1 15 3 3 VAL N N 123.066 0.139 1 16 5 5 MET C C 173.560 0.096 1 17 5 5 MET CA C 54.162 0.109 1 18 5 5 MET CB C 37.472 0.166 1 19 5 5 MET CG C 31.774 0.097 1 20 5 5 MET N N 126.219 0.083 1 21 6 6 LYS C C 176.039 0.099 1 22 6 6 LYS CA C 53.593 0.121 1 23 6 6 LYS CB C 37.135 0.068 1 24 6 6 LYS CG C 24.019 0.057 1 25 6 6 LYS CD C 29.645 0.053 1 26 6 6 LYS CE C 41.090 0.155 1 27 6 6 LYS N N 117.147 0.166 1 28 7 7 GLY C C 173.818 0.147 1 29 7 7 GLY CA C 44.291 0.049 1 30 7 7 GLY N N 105.240 0.408 1 31 8 8 LEU C C 175.698 0.037 1 32 8 8 LEU CA C 55.921 0.079 1 33 8 8 LEU CB C 43.250 0.084 1 34 8 8 LEU CG C 25.781 0.099 1 35 8 8 LEU CD1 C 24.635 0.000 2 36 8 8 LEU CD2 C 27.826 0.000 2 37 8 8 LEU N N 118.348 0.082 1 38 9 9 SER C C 172.173 0.065 1 39 9 9 SER CA C 57.748 0.083 1 40 9 9 SER CB C 66.648 0.077 1 41 9 9 SER N N 114.848 0.234 1 42 10 10 LYS C C 175.754 0.108 1 43 10 10 LYS CA C 54.454 0.166 1 44 10 10 LYS CB C 35.245 0.157 1 45 10 10 LYS N N 123.172 0.477 1 46 11 11 ALA C C 175.933 0.030 1 47 11 11 ALA CA C 50.026 0.117 1 48 11 11 ALA CB C 23.687 0.117 1 49 11 11 ALA N N 123.215 0.104 1 50 12 12 LYS C C 175.680 0.072 1 51 12 12 LYS CA C 55.314 0.057 1 52 12 12 LYS CB C 34.868 0.133 1 53 12 12 LYS N N 123.928 0.032 1 54 13 13 GLU C C 176.136 0.080 1 55 13 13 GLU CA C 56.513 0.034 1 56 13 13 GLU CB C 25.951 0.067 1 57 13 13 GLU CG C 33.777 0.148 1 58 13 13 GLU CD C 184.212 0.054 1 59 13 13 GLU N N 121.978 0.080 1 60 14 14 GLY C C 171.316 0.064 1 61 14 14 GLY CA C 46.188 0.075 1 62 14 14 GLY N N 93.604 0.222 1 63 15 15 VAL C C 175.154 0.055 1 64 15 15 VAL CA C 60.451 0.087 1 65 15 15 VAL CB C 37.930 0.093 1 66 15 15 VAL CG1 C 21.338 0.111 2 67 15 15 VAL CG2 C 22.150 0.073 2 68 15 15 VAL N N 116.392 0.177 1 69 16 16 VAL C C 173.435 0.074 1 70 16 16 VAL CA C 61.853 0.102 1 71 16 16 VAL CB C 33.709 0.072 1 72 16 16 VAL CG1 C 21.586 0.148 2 73 16 16 VAL CG2 C 22.259 0.106 2 74 16 16 VAL N N 123.978 0.092 1 75 17 17 ALA C C 173.438 0.096 1 76 17 17 ALA CA C 49.761 0.125 1 77 17 17 ALA CB C 19.129 0.122 1 78 17 17 ALA N N 129.894 0.149 1 79 18 18 ALA C C 173.875 0.090 1 80 18 18 ALA CA C 51.144 0.057 1 81 18 18 ALA CB C 20.767 0.120 1 82 18 18 ALA N N 126.403 0.094 1 83 19 19 ALA C C 176.274 0.080 1 84 19 19 ALA CA C 49.936 0.136 1 85 19 19 ALA CB C 21.016 0.089 1 86 19 19 ALA N N 125.592 0.188 1 87 20 20 GLU C C 176.711 0.062 1 88 20 20 GLU CA C 59.990 0.088 1 89 20 20 GLU CB C 31.027 0.088 1 90 20 20 GLU CG C 39.386 0.121 1 91 20 20 GLU CD C 183.859 0.028 1 92 20 20 GLU N N 123.385 0.131 1 93 21 21 LYS C C 174.659 0.087 1 94 21 21 LYS CA C 57.383 0.095 1 95 21 21 LYS CB C 27.509 0.092 1 96 21 21 LYS CG C 24.052 0.115 1 97 21 21 LYS CD C 29.951 0.090 1 98 21 21 LYS CE C 37.601 0.049 1 99 21 21 LYS N N 108.754 0.260 1 100 22 22 THR C C 173.075 0.050 1 101 22 22 THR CA C 65.742 0.138 1 102 22 22 THR CB C 68.927 0.079 1 103 22 22 THR CG2 C 22.212 0.026 1 104 22 22 THR N N 119.729 0.324 1 105 23 23 LYS C C 174.348 0.080 1 106 23 23 LYS CA C 54.659 0.083 1 107 23 23 LYS CB C 37.799 0.080 1 108 23 23 LYS CG C 25.806 0.116 1 109 23 23 LYS CD C 30.284 0.115 1 110 23 23 LYS CE C 41.705 0.111 1 111 23 23 LYS N N 124.301 0.354 1 112 24 24 GLN C C 175.786 0.081 1 113 24 24 GLN CA C 52.983 0.097 1 114 24 24 GLN CB C 33.133 0.111 1 115 24 24 GLN CG C 33.715 0.034 1 116 24 24 GLN CD C 177.569 0.065 1 117 24 24 GLN N N 121.730 0.047 1 118 24 24 GLN NE2 N 108.782 0.000 1 119 25 25 GLY C C 174.135 0.094 1 120 25 25 GLY CA C 49.444 0.141 1 121 25 25 GLY N N 114.637 0.240 1 122 26 26 VAL C C 172.291 0.086 1 123 26 26 VAL CA C 59.350 0.118 1 124 26 26 VAL CB C 37.387 0.084 1 125 26 26 VAL CG1 C 21.232 0.126 2 126 26 26 VAL CG2 C 24.789 0.117 2 127 26 26 VAL N N 115.098 0.299 1 128 27 27 ALA C C 174.932 0.088 1 129 27 27 ALA CA C 49.267 0.106 1 130 27 27 ALA CB C 22.475 0.082 1 131 27 27 ALA N N 128.650 0.172 1 132 28 28 GLU C C 173.846 0.083 1 133 28 28 GLU CA C 54.220 0.094 1 134 28 28 GLU CB C 33.166 0.095 1 135 28 28 GLU CG C 36.188 0.037 1 136 28 28 GLU CD C 183.229 0.034 1 137 28 28 GLU N N 120.474 0.185 1 138 29 29 ALA C C 175.941 0.060 1 139 29 29 ALA CA C 49.852 0.100 1 140 29 29 ALA CB C 24.688 0.121 1 141 29 29 ALA N N 123.948 0.155 1 142 30 30 ALA C C 175.197 0.112 1 143 30 30 ALA CA C 50.443 0.119 1 144 30 30 ALA CB C 22.733 0.123 1 145 30 30 ALA N N 124.864 0.106 1 146 31 31 GLY C C 173.208 0.206 1 147 31 31 GLY CA C 44.216 0.076 1 148 31 31 GLY N N 107.177 0.395 1 149 32 32 LYS C C 176.023 0.163 1 150 32 32 LYS CA C 57.680 0.144 1 151 32 32 LYS CB C 29.534 0.168 1 152 32 32 LYS CG C 26.719 0.132 1 153 32 32 LYS CE C 42.610 0.000 1 154 32 32 LYS N N 117.861 0.098 1 155 33 33 THR C C 175.534 0.149 1 156 33 33 THR CA C 60.029 0.090 1 157 33 33 THR CB C 69.919 0.098 1 158 33 33 THR CG2 C 21.846 0.091 1 159 33 33 THR N N 104.064 0.181 1 160 34 34 LYS C C 176.451 0.035 1 161 34 34 LYS CA C 56.288 0.045 1 162 34 34 LYS CB C 37.139 0.027 1 163 34 34 LYS N N 120.113 0.171 1 164 35 35 GLU C C 176.491 0.113 1 165 35 35 GLU CA C 55.066 0.118 1 166 35 35 GLU CB C 33.757 0.125 1 167 35 35 GLU CG C 38.085 0.113 1 168 35 35 GLU CD C 185.148 0.107 1 169 35 35 GLU N N 123.591 0.060 1 170 36 36 GLY C C 169.922 0.090 1 171 36 36 GLY CA C 48.739 0.080 1 172 36 36 GLY N N 116.008 0.172 1 173 37 37 VAL C C 172.139 0.054 1 174 37 37 VAL CA C 60.825 0.093 1 175 37 37 VAL CB C 35.763 0.109 1 176 37 37 VAL CG1 C 20.962 0.066 2 177 37 37 VAL CG2 C 19.502 0.041 2 178 37 37 VAL N N 124.506 0.199 1 179 38 38 LEU C C 172.838 0.051 1 180 38 38 LEU CA C 53.099 0.107 1 181 38 38 LEU CB C 45.924 0.039 1 182 38 38 LEU CG C 28.247 0.074 1 183 38 38 LEU N N 128.798 0.169 1 184 39 39 TYR C C 172.971 0.104 1 185 39 39 TYR CA C 56.545 0.125 1 186 39 39 TYR CB C 41.917 0.043 1 187 39 39 TYR CD1 C 132.846 0.000 3 188 39 39 TYR CE1 C 118.368 0.047 3 189 39 39 TYR CZ C 157.041 0.000 1 190 39 39 TYR N N 126.453 0.211 1 191 40 40 VAL C C 173.367 0.122 1 192 40 40 VAL CA C 60.977 0.114 1 193 40 40 VAL CB C 34.658 0.052 1 194 40 40 VAL CG1 C 22.900 0.059 2 195 40 40 VAL CG2 C 22.276 0.129 2 196 40 40 VAL N N 126.953 0.119 1 197 41 41 GLY C C 171.896 0.022 1 198 41 41 GLY CA C 43.977 0.103 1 199 41 41 GLY N N 111.323 0.370 1 200 42 42 SER C C 174.621 0.037 1 201 42 42 SER CA C 54.547 0.221 1 202 42 42 SER CB C 64.522 0.107 1 203 42 42 SER N N 115.765 0.357 1 204 43 43 LYS C C 175.000 0.073 1 205 43 43 LYS CA C 54.279 0.038 1 206 43 43 LYS CB C 35.248 0.016 1 207 43 43 LYS N N 122.499 0.013 1 208 58 58 LYS C C 175.976 0.082 1 209 58 58 LYS CA C 55.316 0.127 1 210 58 58 LYS CB C 33.475 0.000 1 211 59 59 THR C C 174.257 0.090 1 212 59 59 THR CA C 59.765 0.079 1 213 59 59 THR CB C 71.940 0.122 1 214 59 59 THR CG2 C 21.107 0.071 1 215 59 59 THR N N 113.333 0.220 1 216 60 60 LYS C C 175.793 0.023 1 217 60 60 LYS CA C 55.634 0.062 1 218 60 60 LYS CB C 36.527 0.062 1 219 60 60 LYS CG C 25.824 0.000 1 220 60 60 LYS N N 121.686 0.230 1 221 61 61 GLU C C 175.543 0.145 1 222 61 61 GLU CA C 55.178 0.080 1 223 61 61 GLU CB C 34.863 0.072 1 224 61 61 GLU CG C 36.391 0.111 1 225 61 61 GLU CD C 183.197 0.046 1 226 61 61 GLU N N 122.214 0.090 1 227 62 62 GLN C C 175.168 0.123 1 228 62 62 GLN CA C 55.028 0.215 1 229 62 62 GLN CB C 33.325 0.049 1 230 62 62 GLN N N 121.587 0.200 1 231 63 63 VAL C C 174.753 0.099 1 232 63 63 VAL CA C 61.463 0.070 1 233 63 63 VAL CB C 36.529 0.044 1 234 63 63 VAL CG2 C 22.478 0.000 1 235 63 63 VAL N N 124.418 0.272 1 236 64 64 THR C C 172.622 0.069 1 237 64 64 THR CA C 62.431 0.092 1 238 64 64 THR CB C 69.943 0.080 1 239 64 64 THR CG2 C 21.411 0.082 1 240 64 64 THR N N 125.196 0.244 1 241 65 65 ASN C C 172.617 0.093 1 242 65 65 ASN CA C 52.007 0.194 1 243 65 65 ASN CB C 43.329 0.131 1 244 65 65 ASN N N 124.023 0.259 1 245 66 66 VAL C C 177.687 0.076 1 246 66 66 VAL CA C 60.670 0.100 1 247 66 66 VAL CG1 C 19.986 0.045 2 248 66 66 VAL CG2 C 21.057 0.046 2 249 66 66 VAL N N 125.825 0.145 1 250 67 67 GLY C C 172.877 0.063 1 251 67 67 GLY CA C 46.309 0.090 1 252 67 67 GLY N N 110.272 0.263 1 253 68 68 GLY C C 172.520 0.090 1 254 68 68 GLY CA C 44.304 0.111 1 255 68 68 GLY N N 102.862 0.314 1 256 69 69 ALA C C 175.934 0.091 1 257 69 69 ALA CA C 50.678 0.143 1 258 69 69 ALA CB C 21.784 0.078 1 259 69 69 ALA N N 123.380 0.186 1 260 70 70 VAL C C 175.051 0.095 1 261 70 70 VAL CA C 60.361 0.097 1 262 70 70 VAL CB C 36.603 0.067 1 263 70 70 VAL CG1 C 22.268 0.093 2 264 70 70 VAL CG2 C 22.915 0.138 2 265 70 70 VAL N N 118.298 0.275 1 266 71 71 VAL C C 176.496 0.106 1 267 71 71 VAL CA C 61.430 0.068 1 268 71 71 VAL CB C 34.647 0.122 1 269 71 71 VAL CG1 C 20.096 0.073 2 270 71 71 VAL CG2 C 20.806 0.091 2 271 71 71 VAL N N 125.303 0.386 1 272 72 72 THR C C 174.967 0.085 1 273 72 72 THR CA C 60.681 0.124 1 274 72 72 THR CB C 68.608 0.070 1 275 72 72 THR CG2 C 22.753 0.067 1 276 72 72 THR N N 117.400 0.211 1 277 73 73 GLY C C 171.988 0.126 1 278 73 73 GLY CA C 43.979 0.108 1 279 73 73 GLY N N 108.598 0.173 1 280 74 74 VAL C C 174.947 0.073 1 281 74 74 VAL CA C 60.757 0.155 1 282 74 74 VAL CB C 35.950 0.137 1 283 74 74 VAL CG1 C 21.875 0.122 2 284 74 74 VAL CG2 C 22.897 0.076 2 285 74 74 VAL N N 123.773 0.383 1 286 75 75 THR C C 172.733 0.095 1 287 75 75 THR CA C 58.488 0.053 1 288 75 75 THR CB C 71.919 0.147 1 289 75 75 THR CG2 C 20.776 0.166 1 290 75 75 THR N N 112.758 0.200 1 291 76 76 ALA C C 177.642 0.065 1 292 76 76 ALA CA C 50.629 0.112 1 293 76 76 ALA CB C 24.005 0.072 1 294 76 76 ALA N N 120.368 0.451 1 295 77 77 VAL C C 172.902 0.090 1 296 77 77 VAL CA C 61.079 0.116 1 297 77 77 VAL CB C 36.737 0.146 1 298 77 77 VAL CG1 C 20.317 0.093 2 299 77 77 VAL CG2 C 21.627 0.172 2 300 77 77 VAL N N 121.626 0.391 1 301 78 78 ALA C C 176.941 0.054 1 302 78 78 ALA CA C 50.050 0.114 1 303 78 78 ALA CB C 20.510 0.103 1 304 78 78 ALA N N 127.542 0.206 1 305 79 79 GLN C C 174.338 0.089 1 306 79 79 GLN CA C 52.405 0.105 1 307 79 79 GLN CB C 33.069 0.073 1 308 79 79 GLN CG C 31.336 0.097 1 309 79 79 GLN CD C 178.716 0.034 1 310 79 79 GLN N N 115.919 0.092 1 311 79 79 GLN NE2 N 108.174 0.000 1 312 80 80 LYS C C 176.200 0.165 1 313 80 80 LYS CA C 56.845 0.100 1 314 80 80 LYS CB C 30.464 0.178 1 315 80 80 LYS CG C 27.217 0.125 1 316 80 80 LYS CE C 43.077 0.072 1 317 80 80 LYS N N 119.622 0.077 1 318 81 81 THR C C 174.410 0.054 1 319 81 81 THR CA C 68.705 0.114 1 320 81 81 THR CB C 67.755 0.141 1 321 81 81 THR CG2 C 22.892 0.103 1 322 81 81 THR N N 116.116 0.158 1 323 82 82 VAL C C 173.256 0.082 1 324 82 82 VAL CA C 62.490 0.085 1 325 82 82 VAL CB C 33.340 0.087 1 326 82 82 VAL CG2 C 21.245 0.062 1 327 82 82 VAL N N 118.071 0.048 1 328 83 83 GLU C C 174.964 0.047 1 329 83 83 GLU CA C 53.716 0.087 1 330 83 83 GLU CB C 30.208 0.097 1 331 83 83 GLU CG C 35.610 0.214 1 332 83 83 GLU CD C 182.693 0.054 1 333 83 83 GLU N N 128.704 0.210 1 334 84 84 GLY C C 172.049 0.031 1 335 84 84 GLY CA C 43.921 0.089 1 336 84 84 GLY N N 112.633 0.287 1 337 85 85 ALA C C 177.610 0.128 1 338 85 85 ALA CA C 51.252 0.124 1 339 85 85 ALA CB C 18.983 0.062 1 340 85 85 ALA N N 119.180 0.345 1 341 86 86 GLY C C 170.848 0.122 1 342 86 86 GLY CA C 45.353 0.128 1 343 86 86 GLY N N 106.754 0.373 1 344 87 87 SER C C 173.036 0.063 1 345 87 87 SER CA C 56.315 0.086 1 346 87 87 SER CB C 67.198 0.076 1 347 87 87 SER N N 106.853 0.456 1 348 88 88 ILE C C 175.531 0.144 1 349 88 88 ILE CA C 60.634 0.061 1 350 88 88 ILE CB C 41.986 0.041 1 351 88 88 ILE CG1 C 28.359 0.069 1 352 88 88 ILE CG2 C 18.924 0.050 1 353 88 88 ILE CD1 C 14.509 0.127 1 354 88 88 ILE N N 117.813 0.195 1 355 89 89 ALA C C 177.283 0.054 1 356 89 89 ALA CA C 50.365 0.130 1 357 89 89 ALA CB C 22.811 0.105 1 358 89 89 ALA N N 128.841 0.422 1 359 90 90 ALA C C 174.904 0.063 1 360 90 90 ALA CA C 54.083 0.101 1 361 90 90 ALA CB C 18.402 0.061 1 362 90 90 ALA N N 123.431 0.359 1 363 91 91 ALA C C 175.730 0.069 1 364 91 91 ALA CA C 50.501 0.086 1 365 91 91 ALA CB C 22.506 0.169 1 366 91 91 ALA N N 120.952 0.259 1 367 92 92 THR C C 173.322 0.088 1 368 92 92 THR CA C 61.296 0.074 1 369 92 92 THR CB C 70.893 0.086 1 370 92 92 THR CG2 C 21.575 0.275 1 371 92 92 THR N N 119.618 0.327 1 372 93 93 GLY C C 171.404 0.085 1 373 93 93 GLY CA C 44.710 0.092 1 374 93 93 GLY N N 108.615 0.296 1 375 94 94 PHE CA C 54.546 0.014 1 376 94 94 PHE N N 123.478 0.456 1 377 95 95 VAL C C 171.457 0.082 1 378 95 95 VAL CA C 61.633 0.021 1 379 95 95 VAL CB C 34.939 0.002 1 380 95 95 VAL CG1 C 20.728 0.022 2 381 95 95 VAL CG2 C 23.270 0.040 2 382 95 95 VAL N N 126.654 0.026 1 383 96 96 LYS C C 173.785 0.113 1 384 96 96 LYS CA C 54.191 0.125 1 385 96 96 LYS CB C 38.263 0.022 1 386 96 96 LYS CG C 24.468 0.011 1 387 96 96 LYS N N 130.679 0.194 1 388 97 97 LYS C C 174.875 0.072 1 389 97 97 LYS CA C 54.009 0.115 1 390 97 97 LYS CB C 35.178 0.003 1 391 97 97 LYS CG C 25.097 0.107 1 392 97 97 LYS CD C 32.135 0.032 1 393 97 97 LYS CE C 41.336 0.088 1 394 97 97 LYS N N 125.593 0.112 1 stop_ save_