data_25678 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; FBP28 WW L453D ; _BMRB_accession_number 25678 _BMRB_flat_file_name bmr25678.str _Entry_type original _Submission_date 2015-07-01 _Accession_date 2015-07-01 _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 Medina Jordi . . 2 Macias Maria J. . 3 Martin-Malpartida Pau . . 4 Scheraga Harold A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 204 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-12 update BMRB 'update entry citation' 2015-10-19 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25679 L453E 25680 L453W 25681 E454Y 25682 T456D 25683 T456Y stop_ _Original_release_date 2015-10-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Preventing fibril formation of a protein by selective mutation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26483482 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Maisuradze Gia G. . 2 Medina Jordi . . 3 Kachlishvili Khatuna . . 4 Krupa Pawel . . 5 Mozolewska Magdalena . . 6 Martin-Malpartida Pau . . 7 Maisuradze Luka . . 8 Macias Maria J. . 9 Scheraga Harold A. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 112 _Journal_issue 44 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13549 _Page_last 13554 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name L453D _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 4366.687 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; GATAVSEWTEYKTADGKTYY YNNRTDESTWEKPQELK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 428 GLY 2 429 ALA 3 430 THR 4 431 ALA 5 432 VAL 6 433 SER 7 434 GLU 8 435 TRP 9 436 THR 10 437 GLU 11 438 TYR 12 439 LYS 13 440 THR 14 441 ALA 15 442 ASP 16 443 GLY 17 444 LYS 18 445 THR 19 446 TYR 20 447 TYR 21 448 TYR 22 449 ASN 23 450 ASN 24 451 ARG 25 452 THR 26 453 ASP 27 454 GLU 28 455 SER 29 456 THR 30 457 TRP 31 458 GLU 32 459 LYS 33 460 PRO 34 461 GLN 35 462 GLU 36 463 LEU 37 464 LYS 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 $entity 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 $entity 'recombinant technology' . Escherichia coli BL21 pGAT2 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . uM 500 1000 'natural abundance' 'sodium phosphate' 25 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 5.8 . pH pressure 1 . atm temperature 285 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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-1H TOCSY' '2D 1H-1H NOESY' 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 entity _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 1 428 1 GLY HA3 H 3.733 0.010 2 2 428 1 GLY H H 8.286 0.010 1 3 429 2 ALA H H 8.090 0.010 1 4 429 2 ALA HA H 4.148 0.010 1 5 429 2 ALA HB H 1.177 0.010 1 6 430 3 THR H H 8.034 0.010 1 7 430 3 THR HA H 4.084 0.010 1 8 430 3 THR HB H 3.991 0.010 1 9 430 3 THR HG2 H 0.994 0.010 1 10 431 4 ALA H H 8.170 0.010 1 11 431 4 ALA HA H 4.149 0.010 1 12 431 4 ALA HB H 1.179 0.010 1 13 432 5 VAL H H 8.041 0.010 1 14 432 5 VAL HA H 3.898 0.010 1 15 432 5 VAL HB H 1.851 0.010 1 16 432 5 VAL HG1 H 1.016 0.010 2 17 432 5 VAL HG2 H 0.728 0.010 2 18 433 6 SER H H 8.224 0.010 1 19 433 6 SER HA H 4.290 0.010 1 20 433 6 SER HB2 H 3.803 0.010 2 21 433 6 SER HB3 H 3.686 0.010 2 22 434 7 GLU H H 8.645 0.001 1 23 434 7 GLU HA H 3.984 0.010 1 24 434 7 GLU HB2 H 1.812 0.010 2 25 434 7 GLU HB3 H 1.624 0.010 2 26 434 7 GLU HG2 H 1.703 0.010 2 27 434 7 GLU HG3 H 1.676 0.010 2 28 435 8 TRP H H 8.057 0.010 1 29 435 8 TRP HA H 5.037 0.236 1 30 435 8 TRP HB2 H 2.893 0.010 2 31 435 8 TRP HB3 H 2.722 0.010 2 32 435 8 TRP HD1 H 6.993 0.010 1 33 435 8 TRP HE1 H 10.057 0.010 1 34 435 8 TRP HE3 H 7.098 0.010 1 35 435 8 TRP HZ2 H 7.297 0.010 1 36 435 8 TRP HZ3 H 6.749 0.002 1 37 435 8 TRP HH2 H 6.870 0.010 1 38 436 9 THR H H 9.304 0.010 1 39 436 9 THR HA H 4.335 0.010 1 40 436 9 THR HB H 3.713 0.010 1 41 436 9 THR HG2 H 0.679 0.010 1 42 437 10 GLU H H 8.369 0.010 1 43 437 10 GLU HA H 4.186 0.010 1 44 437 10 GLU HB2 H 1.620 0.004 2 45 437 10 GLU HB3 H 1.615 0.010 2 46 437 10 GLU HG2 H 1.605 0.010 2 47 438 11 TYR H H 8.434 0.010 1 48 438 11 TYR HA H 4.370 0.010 1 49 438 11 TYR HB2 H 2.311 0.010 2 50 438 11 TYR HB3 H 0.999 0.010 2 51 438 11 TYR HD2 H 6.627 0.010 3 52 438 11 TYR HE2 H 6.375 0.010 3 53 439 12 LYS H H 8.009 0.010 1 54 439 12 LYS HA H 5.261 0.010 1 55 439 12 LYS HB2 H 1.487 0.010 2 56 439 12 LYS HB3 H 1.420 0.010 2 57 439 12 LYS HG2 H 1.161 0.010 2 58 439 12 LYS HG3 H 1.143 0.010 2 59 439 12 LYS HD2 H 1.355 0.010 2 60 439 12 LYS HD3 H 1.325 0.010 2 61 439 12 LYS HE2 H 2.668 0.010 2 62 440 13 THR H H 9.085 0.010 1 63 440 13 THR HA H 4.463 0.010 1 64 440 13 THR HB H 4.479 0.010 1 65 440 13 THR HG2 H 1.323 0.010 1 66 441 14 ALA H H 9.049 0.010 1 67 441 14 ALA HA H 3.971 0.010 1 68 441 14 ALA HB H 1.281 0.010 1 69 442 15 ASP H H 7.881 0.010 1 70 442 15 ASP HA H 4.469 0.010 1 71 442 15 ASP HB2 H 2.631 0.010 2 72 442 15 ASP HB3 H 2.457 0.010 2 73 443 16 GLY H H 7.818 0.010 1 74 443 16 GLY HA2 H 3.434 0.010 2 75 443 16 GLY HA3 H 3.986 0.010 2 76 444 17 LYS H H 7.731 0.010 1 77 444 17 LYS HA H 4.362 0.010 1 78 444 17 LYS HB2 H 1.803 0.010 2 79 444 17 LYS HB3 H 1.776 0.010 2 80 444 17 LYS HG2 H 1.158 0.010 2 81 444 17 LYS HG3 H 1.130 0.010 2 82 444 17 LYS HD2 H 1.228 0.010 2 83 444 17 LYS HE2 H 2.520 0.010 2 84 445 18 THR H H 8.541 0.010 1 85 445 18 THR HA H 4.784 0.010 1 86 445 18 THR HB H 3.716 0.010 1 87 445 18 THR HG2 H 0.674 0.010 1 88 446 19 TYR H H 8.543 0.010 1 89 446 19 TYR HA H 4.476 0.010 1 90 446 19 TYR HB2 H 2.084 0.010 2 91 446 19 TYR HB3 H 2.023 0.010 2 92 446 19 TYR HD2 H 6.530 0.010 3 93 446 19 TYR HE2 H 6.171 0.010 3 94 447 20 TYR H H 8.676 0.010 1 95 447 20 TYR HA H 4.966 0.010 1 96 447 20 TYR HB2 H 2.491 0.010 2 97 447 20 TYR HB3 H 2.446 0.010 2 98 447 20 TYR HD1 H 6.490 0.010 3 99 447 20 TYR HD2 H 6.491 0.010 3 100 447 20 TYR HE2 H 6.430 0.010 3 101 448 21 TYR H H 9.194 0.010 1 102 448 21 TYR HA H 5.400 0.010 1 103 448 21 TYR HB2 H 2.728 0.010 2 104 448 21 TYR HB3 H 2.696 0.010 2 105 448 21 TYR HD1 H 6.794 0.010 3 106 448 21 TYR HE1 H 6.446 0.002 3 107 449 22 ASN H H 8.060 0.010 1 108 449 22 ASN HA H 4.043 0.002 1 109 449 22 ASN HB2 H 2.132 0.010 2 110 449 22 ASN HB3 H 0.005 0.010 2 111 449 22 ASN HD21 H 6.925 0.001 2 112 449 22 ASN HD22 H 4.342 0.010 2 113 450 23 ASN H H 8.328 0.010 1 114 450 23 ASN HA H 4.054 0.010 1 115 450 23 ASN HB2 H 2.553 0.010 2 116 450 23 ASN HB3 H 2.521 0.010 2 117 450 23 ASN HD21 H 7.207 0.010 2 118 450 23 ASN HD22 H 7.028 0.010 2 119 451 24 ARG H H 8.222 0.010 1 120 451 24 ARG HA H 4.054 0.010 1 121 451 24 ARG HB2 H 1.719 0.010 2 122 451 24 ARG HB3 H 1.443 0.010 2 123 451 24 ARG HG2 H 1.262 0.010 2 124 451 24 ARG HG3 H 1.086 0.010 2 125 451 24 ARG HD2 H 3.047 0.010 2 126 451 24 ARG HD3 H 2.804 0.010 2 127 451 24 ARG HE H 7.767 0.010 1 128 451 24 ARG HH21 H 6.593 0.010 2 129 452 25 THR H H 7.647 0.010 1 130 452 25 THR HA H 3.848 0.010 1 131 452 25 THR HB H 3.993 0.010 1 132 452 25 THR HG2 H 0.713 0.010 1 133 453 26 ASP H H 7.729 0.001 1 134 453 26 ASP HA H 3.421 0.010 1 135 453 26 ASP HB2 H 2.115 0.010 2 136 453 26 ASP HB3 H 1.922 0.010 2 137 454 27 GLU H H 7.021 0.001 1 138 454 27 GLU HA H 4.134 0.010 1 139 454 27 GLU HB2 H 2.052 0.010 2 140 454 27 GLU HB3 H 1.921 0.002 2 141 454 27 GLU HG2 H 1.683 0.010 2 142 454 27 GLU HG3 H 1.540 0.010 2 143 455 28 SER H H 8.320 0.010 1 144 455 28 SER HA H 5.829 0.010 1 145 455 28 SER HB2 H 3.494 0.010 2 146 456 29 THR H H 9.180 0.010 1 147 456 29 THR HA H 4.622 0.010 1 148 456 29 THR HB H 4.070 0.010 1 149 456 29 THR HG2 H 0.970 0.001 1 150 457 30 TRP H H 8.290 0.010 1 151 457 30 TRP HA H 4.789 0.010 1 152 457 30 TRP HB2 H 3.423 0.010 2 153 457 30 TRP HB3 H 2.969 0.010 2 154 457 30 TRP HD1 H 7.175 0.010 1 155 457 30 TRP HE1 H 9.917 0.010 1 156 457 30 TRP HE3 H 7.847 0.010 1 157 457 30 TRP HZ2 H 7.107 0.010 1 158 457 30 TRP HZ3 H 6.712 0.010 1 159 457 30 TRP HH2 H 6.840 0.010 1 160 458 31 GLU H H 7.974 0.010 1 161 458 31 GLU HA H 4.174 0.010 1 162 458 31 GLU HB2 H 1.580 0.010 2 163 458 31 GLU HB3 H 1.503 0.010 2 164 458 31 GLU HG2 H 1.880 0.010 2 165 459 32 LYS H H 8.211 0.010 1 166 459 32 LYS HA H 2.505 0.010 1 167 459 32 LYS HB2 H 1.244 0.010 2 168 459 32 LYS HB3 H 1.156 0.010 2 169 459 32 LYS HG2 H 0.825 0.001 2 170 459 32 LYS HG3 H 0.353 0.010 2 171 459 32 LYS HE2 H 2.613 0.010 2 172 460 33 PRO HA H 3.698 0.010 1 173 460 33 PRO HB2 H 1.156 0.010 2 174 460 33 PRO HB3 H 0.830 0.010 2 175 460 33 PRO HG2 H -0.061 0.010 2 176 460 33 PRO HG3 H -0.120 0.010 2 177 460 33 PRO HD2 H 2.426 0.010 2 178 460 33 PRO HD3 H 1.897 0.010 2 179 461 34 GLN H H 8.351 0.010 1 180 461 34 GLN HA H 3.574 0.010 1 181 461 34 GLN HB2 H 1.801 0.010 2 182 461 34 GLN HB3 H 1.744 0.010 2 183 461 34 GLN HG2 H 2.139 0.010 2 184 461 34 GLN HE21 H 7.405 0.010 2 185 461 34 GLN HE22 H 6.702 0.010 2 186 462 35 GLU H H 8.870 0.010 1 187 462 35 GLU HA H 3.930 0.010 1 188 462 35 GLU HB2 H 1.842 0.010 2 189 462 35 GLU HB3 H 1.778 0.001 2 190 462 35 GLU HG2 H 2.093 0.010 2 191 463 36 LEU H H 7.372 0.010 1 192 463 36 LEU HA H 4.195 0.010 1 193 463 36 LEU HB2 H 1.141 0.004 2 194 463 36 LEU HB3 H 1.054 0.010 2 195 463 36 LEU HG H 1.381 0.010 1 196 463 36 LEU HD1 H 0.650 0.010 2 197 463 36 LEU HD2 H 0.554 0.010 2 198 464 37 LYS H H 7.439 0.010 1 199 464 37 LYS HA H 3.752 0.010 1 200 464 37 LYS HB2 H 1.579 0.010 2 201 464 37 LYS HB3 H 1.490 0.010 2 202 464 37 LYS HG2 H 1.154 0.010 2 203 464 37 LYS HG3 H 1.007 0.010 2 204 464 37 LYS HD2 H 1.367 0.010 2 stop_ save_