data_27021 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, 13C resonance assignment of the aortic medial amyloid protein medin in non-denaturing conditions. ; _BMRB_accession_number 27021 _BMRB_flat_file_name bmr27021.str _Entry_type original _Submission_date 2017-02-02 _Accession_date 2017-02-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; This deposition is a development of work deposited in BMRB:26576. 13C direct-detect experiments were used to obtain backbone 13C assignment. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Davies Hannah A. . 2 Phelan Marie M. . 3 Madine Jilllian A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 95 "13C chemical shifts" 95 "15N chemical shifts" 48 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-21 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25399 '1H, 15N, 13C resonance assignment of the aortic medial amyloid protein medin in denaturing conditions.' 26576 '1H, 15N, resonance assignment of the aortic medial amyloid protein medin in non-denaturing conditions.' stop_ _Original_release_date 2015-09-22 save_ ############################# # Citation for this entry # ############################# save_reference_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Probing Medin Monomer Structure and its Amyloid Nucleation Using 13 C-Direct Detection NMR in Combination with Structural Bioinformatics ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28327552 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Davies Hannah A. . 2 Rigden Daniel J. . 3 Phelan Marie M. . 4 Madine Jillian . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific reports' _Journal_volume 7 _Journal_issue . _Journal_ISSN 2045-2322 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 45224 _Page_last 45224 _Year 2017 _Details . loop_ _Keyword NMR amyloid medin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Medin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Medin $Medin stop_ _System_molecular_weight . _System_physical_state 'partially disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Medin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Medin _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; RLDKQGNFNAWVAGSYGNDQ WLQVDLGSSKEVTGIITQGA RNFGSVQFVA ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 LEU 3 ASP 4 LYS 5 GLN 6 GLY 7 ASN 8 PHE 9 ASN 10 ALA 11 TRP 12 VAL 13 ALA 14 GLY 15 SER 16 TYR 17 GLY 18 ASN 19 ASP 20 GLN 21 TRP 22 LEU 23 GLN 24 VAL 25 ASP 26 LEU 27 GLY 28 SER 29 SER 30 LYS 31 GLU 32 VAL 33 THR 34 GLY 35 ILE 36 ILE 37 THR 38 GLN 39 GLY 40 ALA 41 ARG 42 ASN 43 PHE 44 GLY 45 SER 46 VAL 47 GLN 48 PHE 49 VAL 50 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP Q08431 Medin . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Medin 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 $Medin 'recombinant technology' . Escherichia coli . pOPINS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Medin 80 uM '[U-98% 13C; U-98% 15N]' 'sodium chloride' 20 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' TSP 2 uM [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'TCI cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'TXO cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_13C(direct)-13C_CACO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C(direct)-13C CACO' _Sample_label $sample_1 save_ save_2D_13C(direct)-15N_CON_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C(direct)-15N CON' _Sample_label $sample_1 save_ save_2D_1H-1H_HAHN_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H HAHN' _Sample_label $sample_1 save_ save_2D_1H-13C_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HNCO' _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 'ionic strength' 20 . mM pH 6.5 . pH pressure 1 . atm temperature 288 . 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 TSP C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 TSP 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 13C(direct)-13C CACO' '2D 13C(direct)-15N CON' '2D 1H-1H HAHN' 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 Medin _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 ARG H H 8.601 0.008 1 2 1 1 ARG HA H 4.471 0.000 1 3 1 1 ARG C C 176.371 0.003 1 4 1 1 ARG CA C 55.026 0.003 1 5 1 1 ARG N N 124.833 0.000 1 6 2 2 LEU H H 8.399 0.001 1 7 2 2 LEU HA H 4.628 0.000 1 8 2 2 LEU C C 176.422 0.000 1 9 2 2 LEU N N 122.315 0.004 1 10 3 3 ASP H H 8.256 0.000 1 11 3 3 ASP HA H 4.509 0.000 1 12 3 3 ASP C C 175.282 0.005 1 13 3 3 ASP CA C 58.193 0.007 1 14 3 3 ASP N N 120.586 0.033 1 15 4 4 LYS H H 8.115 0.000 1 16 4 4 LYS N N 120.477 0.020 1 17 5 5 GLN HA H 4.328 0.000 1 18 5 5 GLN C C 176.220 0.001 1 19 5 5 GLN CA C 56.015 0.009 1 20 6 6 GLY H H 8.209 0.002 1 21 6 6 GLY HA2 H 3.879 0.002 1 22 6 6 GLY C C 173.431 0.003 1 23 6 6 GLY CA C 45.332 0.001 1 24 6 6 GLY N N 109.548 0.007 1 25 7 7 ASN H H 8.144 0.000 1 26 7 7 ASN HA H 4.622 0.000 1 27 7 7 ASN C C 176.032 0.007 1 28 7 7 ASN CA C 53.969 0.000 1 29 7 7 ASN N N 118.588 0.008 1 30 8 8 PHE H H 8.154 0.005 1 31 8 8 PHE HA H 4.625 0.003 1 32 8 8 PHE C C 174.843 0.020 1 33 8 8 PHE CA C 57.800 0.006 1 34 8 8 PHE N N 120.965 0.001 1 35 9 9 ASN H H 8.140 0.006 1 36 9 9 ASN HA H 4.697 0.006 1 37 9 9 ASN C C 174.843 0.003 1 38 9 9 ASN CA C 52.946 0.005 1 39 9 9 ASN N N 120.961 0.002 1 40 10 10 ALA H H 7.897 0.004 1 41 10 10 ALA HA H 4.204 0.002 1 42 10 10 ALA C C 177.055 0.007 1 43 10 10 ALA CA C 52.696 0.005 1 44 10 10 ALA N N 124.412 0.018 1 45 11 11 TRP H H 7.893 0.002 1 46 11 11 TRP HA H 4.571 0.001 1 47 11 11 TRP C C 176.069 0.000 1 48 11 11 TRP CA C 57.763 0.012 1 49 11 11 TRP N N 120.213 0.001 1 50 12 12 VAL H H 7.634 0.003 1 51 12 12 VAL HA H 3.920 0.004 1 52 12 12 VAL C C 175.235 0.013 1 53 12 12 VAL CA C 61.949 0.007 1 54 12 12 VAL N N 122.642 0.014 1 55 13 13 ALA H H 8.036 0.001 1 56 13 13 ALA HA H 4.055 0.003 1 57 13 13 ALA C C 178.106 0.007 1 58 13 13 ALA CA C 53.000 0.013 1 59 13 13 ALA N N 127.157 0.026 1 60 14 14 GLY H H 8.099 0.000 1 61 14 14 GLY C C 173.942 0.002 1 62 14 14 GLY CA C 45.226 0.000 1 63 14 14 GLY N N 108.113 0.022 1 64 15 15 SER H H 7.825 0.000 1 65 15 15 SER HA H 4.503 0.000 1 66 15 15 SER C C 173.917 0.005 1 67 15 15 SER CA C 58.245 0.018 1 68 15 15 SER N N 115.163 0.008 1 69 16 16 TYR H H 8.089 0.002 1 70 16 16 TYR HA H 4.521 0.001 1 71 16 16 TYR C C 176.085 0.004 1 72 16 16 TYR CA C 58.032 0.010 1 73 16 16 TYR N N 121.690 0.020 1 74 17 17 GLY H H 8.094 0.000 1 75 17 17 GLY C C 173.741 0.000 1 76 17 17 GLY CA C 45.307 0.000 1 77 17 17 GLY N N 110.240 0.031 1 78 18 18 ASN H H 8.078 0.001 1 79 18 18 ASN HA H 4.692 0.001 1 80 18 18 ASN C C 174.986 0.015 1 81 18 18 ASN CA C 53.357 0.006 1 82 18 18 ASN N N 118.502 0.021 1 83 19 19 ASP H H 8.224 0.004 1 84 19 19 ASP HA H 4.509 0.003 1 85 19 19 ASP C C 176.311 0.000 1 86 19 19 ASP CA C 54.762 0.002 1 87 19 19 ASP N N 119.957 0.020 1 88 20 20 GLN H H 8.032 0.001 1 89 20 20 GLN HA H 4.169 0.004 1 90 20 20 GLN C C 175.701 0.000 1 91 20 20 GLN CA C 56.478 0.002 1 92 20 20 GLN N N 119.532 0.008 1 93 21 21 TRP H H 7.855 0.003 1 94 21 21 TRP HA H 4.655 0.003 1 95 21 21 TRP C C 175.784 0.008 1 96 21 21 TRP CA C 57.231 0.007 1 97 21 21 TRP N N 120.747 0.017 1 98 22 22 LEU H H 7.678 0.000 1 99 22 22 LEU HA H 4.233 0.000 1 100 22 22 LEU C C 176.579 0.007 1 101 22 22 LEU CA C 55.075 0.006 1 102 22 22 LEU N N 122.889 0.004 1 103 23 23 GLN H H 8.003 0.000 1 104 23 23 GLN HA H 4.262 0.003 1 105 23 23 GLN C C 175.649 0.002 1 106 23 23 GLN CA C 55.721 0.004 1 107 23 23 GLN N N 121.137 0.012 1 108 24 24 VAL H H 7.910 0.003 1 109 24 24 VAL HA H 4.077 0.004 1 110 24 24 VAL C C 175.333 0.005 1 111 24 24 VAL CA C 62.240 0.001 1 112 24 24 VAL N N 121.290 0.022 1 113 25 25 ASP H H 8.288 0.005 1 114 25 25 ASP HA H 4.644 0.002 1 115 25 25 ASP C C 176.267 0.002 1 116 25 25 ASP CA C 53.989 0.001 1 117 25 25 ASP N N 123.780 0.029 1 118 26 26 LEU H H 8.272 0.002 1 119 26 26 LEU HA H 4.305 0.000 1 120 26 26 LEU C C 178.179 0.004 1 121 26 26 LEU CA C 55.585 0.004 1 122 26 26 LEU N N 124.169 0.009 1 123 27 27 GLY H H 8.364 0.001 1 124 27 27 GLY HA2 H 3.974 0.001 1 125 27 27 GLY C C 174.320 0.002 1 126 27 27 GLY CA C 45.592 0.006 1 127 27 27 GLY N N 108.932 0.023 1 128 28 28 SER H H 7.982 0.000 1 129 28 28 SER HA H 4.502 0.000 1 130 28 28 SER C C 174.613 0.007 1 131 28 28 SER CA C 58.359 0.002 1 132 28 28 SER N N 115.359 0.018 1 133 29 29 SER H H 8.226 0.000 1 134 29 29 SER HA H 4.473 0.000 1 135 29 29 SER C C 174.486 0.006 1 136 29 29 SER CA C 58.552 0.002 1 137 29 29 SER N N 117.666 0.001 1 138 30 30 LYS H H 8.209 0.000 1 139 30 30 LYS HA H 4.297 0.000 1 140 30 30 LYS C C 176.373 0.014 1 141 30 30 LYS CA C 56.631 0.006 1 142 30 30 LYS N N 122.978 0.003 1 143 31 31 GLU H H 8.209 0.001 1 144 31 31 GLU HA H 4.332 0.001 1 145 31 31 GLU C C 176.359 0.001 1 146 31 31 GLU CA C 56.397 0.003 1 147 31 31 GLU N N 121.603 0.000 1 148 32 32 VAL H H 8.145 0.006 1 149 32 32 VAL HA H 4.195 0.004 1 150 32 32 VAL C C 176.266 0.002 1 151 32 32 VAL CA C 62.450 0.001 1 152 32 32 VAL N N 121.610 0.060 1 153 33 33 THR H H 8.091 0.000 1 154 33 33 THR HA H 4.363 0.000 1 155 33 33 THR C C 174.855 0.007 1 156 33 33 THR CA C 62.069 0.005 1 157 33 33 THR N N 117.488 0.003 1 158 34 34 GLY H H 8.238 0.000 1 159 34 34 GLY HA2 H 3.940 0.000 1 160 34 34 GLY C C 173.591 0.001 1 161 34 34 GLY CA C 45.187 0.006 1 162 34 34 GLY N N 110.928 0.011 1 163 35 35 ILE H H 7.839 0.000 1 164 35 35 ILE HA H 4.165 0.003 1 165 35 35 ILE C C 176.248 0.005 1 166 35 35 ILE CA C 61.175 0.001 1 167 35 35 ILE N N 120.211 0.005 1 168 36 36 ILE H H 8.218 0.003 1 169 36 36 ILE HA H 4.253 0.001 1 170 36 36 ILE C C 176.317 0.013 1 171 36 36 ILE CA C 61.003 0.001 1 172 36 36 ILE N N 125.886 0.008 1 173 37 37 THR H H 8.131 0.000 1 174 37 37 THR HA H 4.346 0.000 1 175 37 37 THR C C 174.262 0.012 1 176 37 37 THR CA C 61.794 0.003 1 177 37 37 THR N N 119.225 0.014 1 178 38 38 GLN H H 8.316 0.001 1 179 38 38 GLN HA H 4.312 0.004 1 180 38 38 GLN C C 176.225 0.004 1 181 38 38 GLN CA C 56.184 0.003 1 182 38 38 GLN N N 122.951 0.027 1 183 39 39 GLY H H 8.311 0.000 1 184 39 39 GLY HA2 H 3.941 0.001 1 185 39 39 GLY C C 173.584 0.006 1 186 39 39 GLY CA C 45.214 0.002 1 187 39 39 GLY N N 110.240 0.032 1 188 40 40 ALA H H 8.018 0.000 1 189 40 40 ALA HA H 4.291 0.002 1 190 40 40 ALA C C 177.692 0.005 1 191 40 40 ALA CA C 52.539 0.005 1 192 40 40 ALA N N 123.558 0.007 1 193 41 41 ARG H H 8.184 0.001 1 194 41 41 ARG HA H 4.242 0.002 1 195 41 41 ARG C C 175.588 0.015 1 196 41 41 ARG CA C 55.980 0.003 1 197 41 41 ARG N N 119.933 0.018 1 198 42 42 ASN H H 8.197 0.001 1 199 42 42 ASN HA H 4.682 0.001 1 200 42 42 ASN C C 174.780 0.000 1 201 42 42 ASN CA C 52.935 0.003 1 202 42 42 ASN N N 119.347 0.008 1 203 43 43 PHE H H 8.161 0.006 1 204 43 43 PHE HA H 4.572 0.006 1 205 43 43 PHE C C 176.083 0.000 1 206 43 43 PHE CA C 58.247 0.018 1 207 43 43 PHE N N 121.160 0.032 1 208 44 44 GLY H H 8.220 0.002 1 209 44 44 GLY HA2 H 3.962 0.002 1 210 44 44 GLY C C 173.831 0.000 1 211 44 44 GLY CA C 45.291 0.008 1 212 44 44 GLY N N 110.362 0.019 1 213 45 45 SER H H 7.989 0.000 1 214 45 45 SER HA H 4.383 0.000 1 215 45 45 SER C C 174.384 0.010 1 216 45 45 SER CA C 58.243 0.012 1 217 45 45 SER N N 115.527 0.004 1 218 46 46 VAL H H 8.038 0.004 1 219 46 46 VAL HA H 4.126 0.005 1 220 46 46 VAL C C 175.690 0.015 1 221 46 46 VAL CA C 62.321 0.004 1 222 46 46 VAL N N 121.666 0.018 1 223 47 47 GLN H H 8.242 0.005 1 224 47 47 GLN HA H 4.299 0.000 1 225 47 47 GLN C C 175.064 0.006 1 226 47 47 GLN CA C 55.574 0.005 1 227 47 47 GLN N N 123.954 0.030 1 228 48 48 PHE H H 8.168 0.000 1 229 48 48 PHE HA H 4.558 0.000 1 230 48 48 PHE C C 174.468 0.008 1 231 48 48 PHE CA C 53.186 0.002 1 232 48 48 PHE N N 122.474 0.023 1 233 49 49 VAL H H 7.922 0.000 1 234 49 49 VAL HA H 4.017 0.000 1 235 49 49 VAL C C 174.142 0.000 1 236 49 49 VAL CA C 62.094 0.001 1 237 49 49 VAL N N 123.913 0.007 1 238 50 50 ALA H H 7.941 0.000 1 stop_ save_