data_25535 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Further exploration of the conformational space of alpha-synuclein fibrils: Solid-state NMR assignment of a high-pH polymorph ; _BMRB_accession_number 25535 _BMRB_flat_file_name bmr25535.str _Entry_type original _Submission_date 2015-03-17 _Accession_date 2015-03-17 _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 Verasdonck Joeri . . 2 Bousset Luc . . 3 Gath Julia . . 4 Melki Ronald . . 5 Boeckmann Anja . . 6 Meier Beat H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 207 "15N chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-06-30 original BMRB . stop_ _Original_release_date 2016-06-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Further exploration of the conformational space of alpha-synuclein fibrils: Solid-state NMR of a high-pH polymorph ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26318307 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Verasdonck Joeri . . 2 Bousset Luc . . 3 Gath Julia . . 4 Melki Ronald . . 5 Boeckmann Anja . . 6 Meier Beat H. . stop_ _Journal_abbreviation 'Biomol NMR Assign.' _Journal_volume 10 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5 _Page_last 12 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'alpha-synuclein fibrils' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'alpha-synuclein, 1' $alpha-synuclein 'alpha-synuclein, 2' $alpha-synuclein stop_ _System_molecular_weight . _System_physical_state 'amyloid fibril' _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_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 . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'fibrous protein' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $alpha-synuclein 25 mg '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . 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 Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_DARR_1 _Saveframe_category NMR_applied_experiment _Experiment_name DARR _Sample_label $sample_1 save_ save_NCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name NCA _Sample_label $sample_1 save_ save_NCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name NCO _Sample_label $sample_1 save_ save_NCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name NCACB _Sample_label $sample_1 save_ save_CANCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name CANCO _Sample_label $sample_1 save_ save_NCOCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name NCOCA _Sample_label $sample_1 save_ save_NCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name NCACO _Sample_label $sample_1 save_ save_CCC_8 _Saveframe_category NMR_applied_experiment _Experiment_name 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 9.4 . pH pressure 1 . atm temperature 283 . 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_ _Experiment_label DARR NCA NCO CANCO NCOCA NCACO 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-synuclein, 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 40 40 VAL C C 177.448 0.127 1 2 40 40 VAL CA C 60.223 0.103 1 3 40 40 VAL CB C 35.547 0.051 1 4 40 40 VAL CG1 C 21.977 0.037 2 5 40 40 VAL CG2 C 21.122 0.093 2 6 40 40 VAL N N 126.192 0.043 1 7 41 41 GLY C C 174.927 0.053 1 8 41 41 GLY CA C 48.091 0.134 1 9 41 41 GLY N N 119.660 0.220 1 10 42 42 SER C C 171.916 0.071 1 11 42 42 SER CA C 58.931 0.057 1 12 42 42 SER CB C 68.878 0.084 1 13 42 42 SER N N 113.521 0.111 1 14 43 43 LYS C C 176.022 0.049 1 15 43 43 LYS CA C 55.052 0.087 1 16 43 43 LYS CB C 37.661 0.123 1 17 43 43 LYS CD C 30.373 0.079 1 18 43 43 LYS CE C 42.003 0.053 1 19 43 43 LYS CG C 25.777 0.090 1 20 43 43 LYS N N 118.141 0.137 1 21 44 44 THR C C 175.515 0.074 1 22 44 44 THR CA C 58.863 0.116 1 23 44 44 THR CB C 71.088 0.047 1 24 44 44 THR CG2 C 21.419 0.103 1 25 44 44 THR N N 110.579 0.221 1 26 45 45 LYS C C 174.669 0.139 1 27 45 45 LYS CA C 56.462 0.118 1 28 45 45 LYS CB C 37.477 0.064 1 29 45 45 LYS CD C 31.002 0.145 1 30 45 45 LYS CE C 42.393 0.083 1 31 45 45 LYS CG C 27.303 0.104 1 32 45 45 LYS N N 122.531 0.197 1 33 46 46 GLU C C 174.969 0.067 1 34 46 46 GLU CA C 53.606 0.081 1 35 46 46 GLU CB C 34.470 0.123 1 36 46 46 GLU CD C 184.695 0.029 1 37 46 46 GLU CG C 36.395 0.091 1 38 46 46 GLU N N 126.044 0.135 1 39 47 47 GLY C C 172.200 0.070 1 40 47 47 GLY CA C 48.286 0.071 1 41 47 47 GLY N N 115.840 0.065 1 42 48 48 VAL C C 173.770 0.104 1 43 48 48 VAL CA C 59.291 0.072 1 44 48 48 VAL CB C 37.277 0.085 1 45 48 48 VAL CG1 C 21.382 0.057 2 46 48 48 VAL CG2 C 23.465 0.073 2 47 48 48 VAL N N 119.771 0.085 1 48 49 49 VAL C C 174.948 0.054 1 49 49 49 VAL CA C 59.675 0.112 1 50 49 49 VAL CB C 35.651 0.046 1 51 49 49 VAL CG1 C 21.300 0.077 2 52 49 49 VAL CG2 C 23.168 0.068 2 53 49 49 VAL N N 125.971 0.140 1 54 50 50 HIS C C 174.542 0.098 1 55 50 50 HIS CA C 53.734 0.086 1 56 50 50 HIS CB C 30.226 0.080 1 57 50 50 HIS N N 119.077 0.210 1 58 51 51 GLY C C 171.847 0.086 1 59 51 51 GLY CA C 48.769 0.097 1 60 51 51 GLY N N 109.811 0.104 1 61 52 52 VAL C C 172.979 0.091 1 62 52 52 VAL CA C 59.915 0.091 1 63 52 52 VAL CB C 35.663 0.056 1 64 52 52 VAL CG1 C 20.157 0.059 2 65 52 52 VAL CG2 C 20.813 0.130 2 66 52 52 VAL N N 122.201 0.112 1 67 53 53 ALA C C 176.213 0.066 1 68 53 53 ALA CA C 49.431 0.070 1 69 53 53 ALA CB C 23.209 0.082 1 70 53 53 ALA N N 129.725 0.063 1 71 54 54 THR C C 173.305 0.076 1 72 54 54 THR CA C 58.527 0.071 1 73 54 54 THR CB C 71.449 0.055 1 74 54 54 THR CG2 C 20.401 0.096 1 75 54 54 THR N N 111.958 0.124 1 76 55 55 VAL C C 174.948 0.058 1 77 55 55 VAL CA C 61.251 0.078 1 78 55 55 VAL CB C 36.281 0.083 1 79 55 55 VAL CG1 C 21.923 0.071 2 80 55 55 VAL CG2 C 22.841 0.066 2 81 55 55 VAL N N 120.510 0.079 1 82 56 56 ALA C C 176.051 0.079 1 83 56 56 ALA CA C 50.511 0.057 1 84 56 56 ALA CB C 21.592 0.048 1 85 56 56 ALA N N 133.015 0.097 1 86 57 57 GLU C C 175.666 0.045 1 87 57 57 GLU CA C 53.782 0.089 1 88 57 57 GLU N N 119.491 0.109 1 89 58 58 LYS C C 174.960 0.069 1 90 58 58 LYS CA C 57.894 0.059 1 91 58 58 LYS CB C 30.203 0.071 1 92 58 58 LYS CD C 31.199 0.031 1 93 58 58 LYS CE C 42.274 0.090 1 94 58 58 LYS CG C 27.879 0.110 1 95 58 58 LYS N N 117.001 0.297 1 96 59 59 THR C C 174.486 0.082 1 97 59 59 THR CA C 61.070 0.050 1 98 59 59 THR CB C 69.365 0.044 1 99 59 59 THR CG2 C 23.366 0.073 1 100 59 59 THR N N 106.530 0.065 1 101 60 60 LYS C C 175.103 0.069 1 102 60 60 LYS CA C 55.879 0.069 1 103 60 60 LYS CB C 36.670 0.064 1 104 60 60 LYS CD C 30.010 0.023 1 105 60 60 LYS CG C 25.919 0.060 1 106 60 60 LYS N N 121.617 0.058 1 107 61 61 GLU C C 174.294 0.059 1 108 61 61 GLU CA C 54.829 0.098 1 109 61 61 GLU CB C 32.242 0.018 1 110 61 61 GLU N N 127.949 0.202 1 111 62 62 GLN C C 173.618 0.078 1 112 62 62 GLN CA C 54.455 0.076 1 113 62 62 GLN CB C 32.272 0.065 1 114 62 62 GLN CD C 179.565 0.061 1 115 62 62 GLN CG C 34.252 0.063 1 116 62 62 GLN N N 129.054 0.139 1 117 62 62 GLN NE2 N 111.456 0.099 1 118 63 63 VAL C C 175.051 0.037 1 119 63 63 VAL CA C 61.200 0.089 1 120 63 63 VAL CB C 35.477 0.092 1 121 63 63 VAL CG2 C 20.489 0.053 1 122 63 63 VAL N N 125.831 0.125 1 123 64 64 THR C C 172.309 0.055 1 124 64 64 THR CA C 62.444 0.077 1 125 64 64 THR CB C 69.722 0.064 1 126 64 64 THR CG2 C 21.508 0.052 1 127 64 64 THR N N 127.128 0.139 1 128 65 65 ASN C C 172.456 0.053 1 129 65 65 ASN CA C 52.396 0.072 1 130 65 65 ASN CB C 42.818 0.084 1 131 65 65 ASN CG C 174.315 0.051 1 132 65 65 ASN N N 126.512 0.107 1 133 65 65 ASN ND2 N 115.056 0.046 1 134 66 66 VAL C C 177.787 0.063 1 135 66 66 VAL CA C 60.389 0.064 1 136 66 66 VAL CB C 34.108 0.086 1 137 66 66 VAL CG1 C 19.993 0.044 2 138 66 66 VAL CG2 C 21.161 0.058 2 139 66 66 VAL N N 126.904 0.234 1 140 67 67 GLY C C 172.530 0.067 1 141 67 67 GLY CA C 47.309 0.112 1 142 67 67 GLY N N 112.410 0.085 1 143 68 68 GLY C C 173.593 0.065 1 144 68 68 GLY CA C 45.094 0.074 1 145 68 68 GLY N N 99.373 0.117 1 146 69 69 ALA C C 175.180 0.055 1 147 69 69 ALA CA C 50.472 0.077 1 148 69 69 ALA CB C 24.947 0.062 1 149 69 69 ALA N N 127.226 0.071 1 150 70 70 VAL C C 174.199 0.049 1 151 70 70 VAL CA C 60.028 0.079 1 152 70 70 VAL CB C 36.759 0.079 1 153 70 70 VAL CG1 C 21.201 0.092 2 154 70 70 VAL CG2 C 21.728 0.056 2 155 70 70 VAL N N 119.493 0.116 1 156 71 71 VAL C C 174.960 0.059 1 157 71 71 VAL CA C 60.391 0.078 1 158 71 71 VAL CB C 35.522 0.058 1 159 71 71 VAL N N 126.219 0.215 1 160 73 73 GLY C C 174.992 0.040 1 161 73 73 GLY CA C 49.133 0.061 1 162 73 73 GLY N N 111.984 0.108 1 163 74 74 VAL C C 174.671 0.058 1 164 74 74 VAL CA C 61.170 0.037 1 165 74 74 VAL CB C 34.351 0.005 1 166 74 74 VAL CG2 C 21.834 0.037 1 167 74 74 VAL N N 125.374 0.083 1 168 75 75 THR C C 173.772 0.072 1 169 75 75 THR CA C 60.450 0.067 1 170 75 75 THR CB C 72.179 0.049 1 171 75 75 THR CG2 C 20.803 0.093 1 172 75 75 THR N N 123.877 0.177 1 173 76 76 ALA C C 173.908 0.048 1 174 76 76 ALA CA C 51.684 0.066 1 175 76 76 ALA CB C 15.658 0.046 1 176 76 76 ALA N N 127.160 0.137 1 177 77 77 VAL C C 173.405 0.078 1 178 77 77 VAL CA C 59.074 0.082 1 179 77 77 VAL CB C 35.105 0.057 1 180 77 77 VAL CG2 C 22.286 0.087 1 181 77 77 VAL N N 116.793 0.089 1 182 78 78 ALA C C 176.871 0.061 1 183 78 78 ALA CA C 50.299 0.064 1 184 78 78 ALA CB C 25.680 0.072 1 185 78 78 ALA N N 125.821 0.210 1 186 79 79 GLN C C 173.599 0.074 1 187 79 79 GLN CA C 54.444 0.073 1 188 79 79 GLN CB C 32.266 0.073 1 189 79 79 GLN CD C 179.452 0.054 1 190 79 79 GLN CG C 30.216 0.066 1 191 79 79 GLN N N 109.219 0.068 1 192 79 79 GLN NE2 N 112.920 0.128 1 193 80 80 LYS C C 174.155 0.066 1 194 80 80 LYS CA C 54.635 0.081 1 195 80 80 LYS CB C 36.611 0.086 1 196 80 80 LYS CD C 30.409 0.084 1 197 80 80 LYS CE C 42.740 0.083 1 198 80 80 LYS CG C 26.581 0.049 1 199 80 80 LYS N N 118.253 0.144 1 200 81 81 THR C C 173.043 0.098 1 201 81 81 THR CA C 62.125 0.093 1 202 81 81 THR CB C 70.152 0.061 1 203 81 81 THR CG2 C 22.512 0.066 1 204 81 81 THR N N 125.693 0.109 1 205 82 82 VAL C C 174.460 0.069 1 206 82 82 VAL CA C 61.045 0.079 1 207 82 82 VAL CB C 34.571 0.088 1 208 82 82 VAL CG1 C 20.587 0.023 2 209 82 82 VAL CG2 C 21.529 0.109 2 210 82 82 VAL N N 125.748 0.140 1 211 83 83 GLU C C 173.940 0.064 1 212 83 83 GLU CA C 57.555 0.064 1 213 83 83 GLU CB C 26.478 0.060 1 214 83 83 GLU CD C 183.852 0.064 1 215 83 83 GLU CG C 37.538 0.070 1 216 83 83 GLU N N 123.880 0.077 1 217 84 84 GLY C C 169.994 0.065 1 218 84 84 GLY CA C 44.017 0.061 1 219 84 84 GLY N N 105.174 0.132 1 220 85 85 ALA C C 178.388 0.127 1 221 85 85 ALA CA C 51.916 0.062 1 222 85 85 ALA CB C 19.135 0.089 1 223 85 85 ALA N N 119.200 0.043 1 224 86 86 GLY C C 173.888 0.071 1 225 86 86 GLY CA C 45.155 0.069 1 226 86 86 GLY N N 114.235 0.172 1 227 87 87 SER C C 173.054 0.070 1 228 87 87 SER CA C 56.428 0.071 1 229 87 87 SER CB C 65.451 0.051 1 230 87 87 SER N N 121.795 0.099 1 231 88 88 ILE C C 175.263 0.070 1 232 88 88 ILE CA C 59.389 0.069 1 233 88 88 ILE CB C 41.983 0.084 1 234 88 88 ILE CD1 C 14.946 0.064 1 235 88 88 ILE CG1 C 27.971 0.089 1 236 88 88 ILE CG2 C 17.915 0.071 1 237 88 88 ILE N N 123.129 0.117 1 238 89 89 ALA C C 172.405 0.088 1 239 89 89 ALA CA C 51.918 0.086 1 240 89 89 ALA CB C 16.483 0.061 1 241 89 89 ALA N N 127.193 0.179 1 242 90 90 ALA C C 175.252 0.102 1 243 90 90 ALA CA C 49.646 0.088 1 244 90 90 ALA CB C 21.580 0.069 1 245 90 90 ALA N N 122.098 0.105 1 246 91 91 ALA C C 175.692 0.053 1 247 91 91 ALA CA C 49.683 0.110 1 248 91 91 ALA CB C 23.386 0.072 1 249 91 91 ALA N N 124.810 0.229 1 250 92 92 THR C C 174.796 0.061 1 251 92 92 THR CA C 60.500 0.065 1 252 92 92 THR CB C 70.850 0.055 1 253 92 92 THR CG2 C 21.274 0.068 1 254 92 92 THR N N 121.409 0.151 1 255 93 93 GLY C C 173.664 0.055 1 256 93 93 GLY CA C 50.394 0.039 1 257 93 93 GLY N N 118.316 0.096 1 258 94 94 PHE C C 173.211 0.085 1 259 94 94 PHE CA C 56.931 0.067 1 260 94 94 PHE CB C 37.901 0.048 1 261 94 94 PHE N N 105.787 0.090 1 262 95 95 VAL CA C 61.019 0.067 1 263 95 95 VAL CB C 35.151 0.127 1 264 95 95 VAL CG2 C 20.756 0.065 1 265 95 95 VAL N N 118.560 0.194 1 stop_ save_