data_26715 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; beta-endorphin ; _BMRB_accession_number 26715 _BMRB_flat_file_name bmr26715.str _Entry_type original _Submission_date 2015-12-07 _Accession_date 2015-12-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solid-state NMR assignment of beta-endorphin fibrils' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Seuring Carolin . . 2 Gath Julia . . 3 Verasdonck Joeri . . 4 Nespovitaya Nadezhda . . 5 Cadalbert Riccardo . . 6 Rivier Jean . . 7 Boeckmann Anja . . 8 Meier Beat H. . 9 Riek Roland . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 26 "13C chemical shifts" 146 "15N chemical shifts" 32 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-12-09 update BMRB 'update entry citation' 2016-07-14 original author 'original release' stop_ _Original_release_date 2016-07-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solid-state NMR sequential assignment of the beta-endorphin peptide in its amyloid form ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27165576 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Seuring Carolin . . 2 Gath Julia . . 3 Verasdonck Joeri . . 4 Nespovitaya Nadezhda . . 5 Cadalbert Riccardo . . 6 Rivier Jean . . 7 Boeckmann Anja . . 8 Meier Beat H. . 9 Riek Roland . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 10 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 259 _Page_last 268 _Year 2016 _Details . loop_ _Keyword assignment 'beta-endorphin fibrils' beta-strand 'functional amyloids' 'secondary structure' 'solid-state NMR' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name beta-endorphin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label beta_endorphin $beta-endorphin stop_ _System_molecular_weight . _System_physical_state na _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_beta-endorphin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common beta-endorphin _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; YGGFMTSEKSQTPLVTLFKN AIIKNAYKKGE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 TYR 2 2 GLY 3 3 GLY 4 4 PHE 5 5 MET 6 6 THR 7 7 SER 8 8 GLU 9 9 LYS 10 10 SER 11 11 GLN 12 12 THR 13 13 PRO 14 14 LEU 15 15 VAL 16 16 THR 17 17 LEU 18 18 PHE 19 19 LYS 20 20 ASN 21 21 ALA 22 22 ILE 23 23 ILE 24 24 LYS 25 25 ASN 26 26 ALA 27 27 TYR 28 28 LYS 29 29 LYS 30 30 GLY 31 31 GLU 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 $beta-endorphin enterobacteria 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 $beta-endorphin 'recombinant technology' . Escherichia coli . pET32a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type fiber _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $beta-endorphin 25 mg '[U-100% 13C; U-100% 15N]' H2O 10 % 'natural abundance' D2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 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_2D_20ms_DARR_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 20ms DARR' _Sample_label $sample_1 save_ save_2D_NCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCA' _Sample_label $sample_1 save_ save_3D_NCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACB' _Sample_label $sample_1 save_ save_3D_CCC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCC' _Sample_label $sample_1 save_ save_3D_CANCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CANCO' _Sample_label $sample_1 save_ save_3D_NCOCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCA' _Sample_label $sample_1 save_ save_3D_NCACX_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _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 5.5 . 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 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 $TOPSPIN stop_ loop_ _Experiment_label '2D 20ms DARR' '2D NCA' '3D NCACB' '3D CCC' '3D CANCO' '3D NCOCA' '3D NCACX' 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 beta_endorphin _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 3 3 GLY C C 171.015 0.101 1 2 3 3 GLY CA C 45.749 0.072 1 3 3 3 GLY N N 113.235 0.000 1 4 4 4 PHE HB2 H 2.912 0.000 1 5 4 4 PHE HB3 H 2.912 0.000 1 6 4 4 PHE C C 174.833 0.058 1 7 4 4 PHE CA C 56.075 0.077 1 8 4 4 PHE CB C 42.256 0.075 1 9 4 4 PHE CG C 137.412 0.070 1 10 4 4 PHE CD1 C 131.901 0.116 1 11 4 4 PHE CD2 C 131.901 0.116 1 12 4 4 PHE CE1 C 130.736 0.117 1 13 4 4 PHE CE2 C 130.736 0.117 1 14 4 4 PHE CZ C 127.888 0.097 1 15 4 4 PHE N N 123.573 0.067 1 16 5 5 MET C C 173.921 0.051 1 17 5 5 MET CA C 53.960 0.082 1 18 5 5 MET CB C 35.637 0.179 1 19 5 5 MET CG C 31.595 0.061 1 20 5 5 MET N N 124.021 0.138 1 21 6 6 THR HG2 H 1.274 0.000 1 22 6 6 THR C C 174.785 0.073 1 23 6 6 THR CA C 59.173 0.059 1 24 6 6 THR CB C 70.651 0.055 1 25 6 6 THR CG2 C 21.435 0.052 1 26 6 6 THR N N 115.763 0.059 1 27 7 7 SER HA H 4.157 0.000 1 28 7 7 SER C C 174.907 0.051 1 29 7 7 SER CA C 56.863 0.079 1 30 7 7 SER CB C 65.023 0.087 1 31 7 7 SER N N 115.479 0.088 1 32 8 8 GLU HB2 H 1.810 0.000 1 33 8 8 GLU HB3 H 1.810 0.000 1 34 8 8 GLU HG2 H 2.066 0.000 1 35 8 8 GLU HG3 H 2.066 0.000 1 36 8 8 GLU C C 174.678 0.093 1 37 8 8 GLU CA C 53.896 0.051 1 38 8 8 GLU CB C 30.353 0.159 1 39 8 8 GLU CG C 32.696 0.076 1 40 8 8 GLU CD C 175.338 0.030 1 41 8 8 GLU N N 126.592 0.077 1 42 9 9 LYS C C 172.885 0.057 1 43 9 9 LYS CA C 54.800 0.098 1 44 9 9 LYS CB C 36.431 0.061 1 45 9 9 LYS CG C 25.058 0.043 1 46 9 9 LYS CD C 29.578 0.046 1 47 9 9 LYS CE C 41.749 0.044 1 48 9 9 LYS N N 126.193 0.073 1 49 10 10 SER C C 174.377 0.141 1 50 10 10 SER CA C 55.246 0.102 1 51 10 10 SER CB C 64.971 0.064 1 52 10 10 SER N N 118.293 0.076 1 53 11 11 GLN HB2 H 2.265 0.000 1 54 11 11 GLN HB3 H 2.265 0.000 1 55 11 11 GLN HG2 H 2.406 0.000 1 56 11 11 GLN HG3 H 2.406 0.000 1 57 11 11 GLN C C 175.214 0.070 1 58 11 11 GLN CA C 53.789 0.092 1 59 11 11 GLN CB C 32.749 0.069 1 60 11 11 GLN CG C 33.902 0.070 1 61 11 11 GLN CD C 179.363 0.042 1 62 11 11 GLN N N 126.702 0.187 1 63 12 12 THR HG2 H 1.051 0.000 1 64 12 12 THR C C 172.399 0.057 1 65 12 12 THR CA C 53.147 0.155 1 66 12 12 THR CB C 71.325 0.064 1 67 12 12 THR CG2 C 19.021 0.059 1 68 12 12 THR N N 111.992 0.153 1 69 13 13 PRO C C 173.069 0.111 1 70 13 13 PRO CA C 61.141 0.091 1 71 13 13 PRO CB C 29.640 0.054 1 72 13 13 PRO CG C 27.172 0.074 1 73 13 13 PRO CD C 47.959 0.047 1 74 13 13 PRO N N 140.660 0.055 1 75 14 14 LEU HD1 H 0.859 0.000 2 76 14 14 LEU HD2 H 0.905 0.000 2 77 14 14 LEU C C 174.598 0.065 1 78 14 14 LEU CA C 53.957 0.046 1 79 14 14 LEU CB C 41.210 0.114 1 80 14 14 LEU CG C 29.167 0.146 1 81 14 14 LEU CD1 C 26.737 0.074 2 82 14 14 LEU CD2 C 23.586 0.053 2 83 14 14 LEU N N 132.713 0.048 1 84 15 15 VAL HG1 H 0.932 0.000 1 85 15 15 VAL HG2 H 0.932 0.000 1 86 15 15 VAL C C 177.190 0.071 1 87 15 15 VAL CA C 60.213 0.106 1 88 15 15 VAL CB C 35.176 0.055 1 89 15 15 VAL CG1 C 20.280 0.058 2 90 15 15 VAL CG2 C 20.261 0.081 2 91 15 15 VAL N N 120.791 0.110 1 92 16 16 THR HG2 H 1.255 0.000 1 93 16 16 THR C C 171.195 0.049 1 94 16 16 THR CA C 62.673 0.060 1 95 16 16 THR CB C 69.927 0.079 1 96 16 16 THR CG2 C 20.415 0.047 1 97 16 16 THR N N 131.300 0.069 1 98 17 17 LEU HD1 H 1.006 0.000 1 99 17 17 LEU C C 173.022 0.063 1 100 17 17 LEU CA C 53.411 0.154 1 101 17 17 LEU CB C 45.789 0.073 1 102 17 17 LEU CG C 27.214 0.071 1 103 17 17 LEU CD1 C 25.668 0.065 2 104 17 17 LEU CD2 C 24.927 0.036 2 105 17 17 LEU N N 127.817 0.085 1 106 18 18 PHE C C 173.448 0.082 1 107 18 18 PHE CA C 56.154 0.091 1 108 18 18 PHE CB C 41.221 0.087 1 109 18 18 PHE CG C 137.486 0.090 1 110 18 18 PHE CD1 C 130.888 0.262 1 111 18 18 PHE CD2 C 130.888 0.262 1 112 18 18 PHE CE1 C 130.800 0.083 1 113 18 18 PHE CE2 C 130.800 0.083 1 114 18 18 PHE CZ C 127.745 0.168 1 115 18 18 PHE N N 123.000 0.087 1 116 19 19 LYS HE2 H 2.937 0.000 1 117 19 19 LYS C C 174.819 0.032 1 118 19 19 LYS CA C 53.879 0.061 1 119 19 19 LYS CB C 36.337 0.214 1 120 19 19 LYS CG C 24.834 0.065 1 121 19 19 LYS CD C 29.518 0.088 1 122 19 19 LYS CE C 41.868 0.020 1 123 19 19 LYS N N 123.666 0.125 1 124 20 20 ASN C C 172.082 0.061 1 125 20 20 ASN CA C 54.059 0.107 1 126 20 20 ASN CB C 35.918 0.103 1 127 20 20 ASN CG C 178.187 0.070 1 128 20 20 ASN N N 122.684 0.073 1 129 20 20 ASN ND2 N 112.302 0.113 1 130 21 21 ALA HB H 1.543 0.000 1 131 21 21 ALA C C 174.886 0.155 1 132 21 21 ALA CA C 49.593 0.074 1 133 21 21 ALA CB C 21.434 0.050 1 134 21 21 ALA N N 124.184 0.022 1 135 22 22 ILE HG2 H 0.992 0.000 1 136 22 22 ILE HD1 H 0.983 0.000 1 137 22 22 ILE C C 173.379 0.139 1 138 22 22 ILE CA C 59.425 0.066 1 139 22 22 ILE CB C 42.454 0.065 1 140 22 22 ILE CG1 C 27.447 0.062 1 141 22 22 ILE CG2 C 17.029 0.042 1 142 22 22 ILE CD1 C 13.646 0.122 1 143 22 22 ILE N N 122.471 0.073 1 144 23 23 ILE HB H 2.030 0.000 1 145 23 23 ILE HG2 H 1.006 0.000 1 146 23 23 ILE HD1 H 0.900 0.000 1 147 23 23 ILE C C 173.976 0.094 1 148 23 23 ILE CA C 60.670 0.070 1 149 23 23 ILE CB C 40.643 0.068 1 150 23 23 ILE CG1 C 27.914 0.088 1 151 23 23 ILE CG2 C 17.953 0.053 1 152 23 23 ILE CD1 C 14.170 0.062 1 153 23 23 ILE N N 126.848 0.098 1 154 24 24 LYS C C 175.307 0.048 1 155 24 24 LYS CA C 52.766 0.086 1 156 24 24 LYS CB C 36.596 0.099 1 157 24 24 LYS CG C 24.740 0.115 1 158 24 24 LYS CD C 29.978 0.141 1 159 24 24 LYS CE C 41.638 0.125 1 160 24 24 LYS N N 124.451 0.109 1 161 24 24 LYS NZ N 33.216 0.000 1 162 25 25 ASN C C 174.402 0.137 1 163 25 25 ASN CA C 51.825 0.075 1 164 25 25 ASN CB C 34.680 0.099 1 165 25 25 ASN CG C 179.353 0.082 1 166 25 25 ASN N N 123.306 0.121 1 167 25 25 ASN ND2 N 111.692 0.087 1 168 26 26 ALA C C 174.602 0.073 1 169 26 26 ALA CA C 49.749 0.094 1 170 26 26 ALA CB C 24.697 0.061 1 171 26 26 ALA N N 116.537 0.046 1 172 27 27 TYR C C 174.615 0.034 1 173 27 27 TYR CA C 58.139 0.106 1 174 27 27 TYR CB C 34.578 0.130 1 175 27 27 TYR CG C 129.229 0.062 1 176 27 27 TYR CD1 C 134.564 0.128 1 177 27 27 TYR CD2 C 134.564 0.128 1 178 27 27 TYR CE1 C 117.784 0.511 1 179 27 27 TYR CE2 C 117.784 0.511 1 180 27 27 TYR CZ C 156.258 0.268 1 181 27 27 TYR N N 116.710 0.156 1 182 28 28 LYS C C 174.942 0.054 1 183 28 28 LYS CA C 53.963 0.067 1 184 28 28 LYS CB C 37.413 0.093 1 185 28 28 LYS CG C 25.398 0.106 1 186 28 28 LYS CD C 29.537 0.045 1 187 28 28 LYS CE C 42.195 0.105 1 188 28 28 LYS N N 116.341 0.110 1 189 28 28 LYS NZ N 33.570 0.045 1 190 29 29 LYS C C 175.822 0.190 1 191 29 29 LYS CA C 54.513 0.080 1 192 29 29 LYS CB C 35.315 0.031 1 193 29 29 LYS CG C 24.862 0.068 1 194 29 29 LYS CD C 31.718 0.003 1 195 29 29 LYS CE C 41.753 0.009 1 196 29 29 LYS N N 121.110 0.147 1 197 30 30 GLY C C 172.437 0.000 1 198 30 30 GLY CA C 44.997 0.037 1 199 30 30 GLY N N 112.146 0.013 1 200 31 31 GLU C C 179.590 0.004 1 201 31 31 GLU CA C 56.122 0.145 1 202 31 31 GLU CB C 29.801 0.088 1 203 31 31 GLU CG C 33.370 0.007 1 204 31 31 GLU CD C 180.630 0.003 1 stop_ save_